CIDs
int64 1
147M
| ChEBI descriptions
stringlengths 88
1.46k
| Mol2Vec Embedding
stringlengths 3k
3.61k
|
|---|---|---|
135,926,564 | Futalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine. | -1.3906919 9.5566435 -0.5658595 -3.0859065 1.6658797 -14.5006 -6.008196 7.763151 4.181779 3.5815668 4.7479925 -10.87912 -3.178763 9.6364765 3.9146614 -3.1549146 3.2980883 -0.30437577 -17.123724 6.1389008 -8.737046 -7.957343 -8.877741 -7.5881248 -3.8702312 1.8624114 -1.1348467 8.248779 -1.1081572 -9.529884 -0.06761877 -3.0263944 4.4985685 4.6967072 7.7878184 2.6790748 2.0174005 6.1678047 2.4839537 1.2556299 -6.2533846 1.7604296 -0.022417113 -3.0820346 -6.1831822 -0.7447029 4.6603575 0.90509987 -1.697482 6.8672323 10.450387 -1.5368077 6.5136323 6.3484364 5.885962 -3.3768692 -2.6437929 -5.4377475 -5.272369 -1.5865765 0.53024197 -3.92071 1.9326956 1.3093567 -5.517057 1.1639568 1.238017 2.8430638 0.24038869 0.81792295 1.2875686 3.0437768 -6.615082 -0.10378632 -3.7728038 -1.7012322 -9.53425 6.172683 4.480326 6.951469 -1.297557 -7.169289 1.8113968 4.9162064 -0.5701617 -0.94212425 6.1118207 1.8398902 5.766199 -5.1616397 -2.8137484 -2.8184178 0.7973811 1.2143433 -2.0558615 -0.26975346 3.575312 0.0818727 -6.107087 -2.7302191 -1.5193726 -2.0702639 -10.015671 -1.2974938 6.332661 -1.4325966 2.5934606 -3.3423111 0.9790822 7.3632884 -3.3026316 -2.76346 -3.8638678 -2.727536 10.443785 -4.4340425 4.560671 2.458226 8.705365 8.566473 7.8042746 -2.965083 -11.7472 -2.634236 8.578173 -9.778012 14.774135 7.1956596 -0.84507036 6.8704414 6.580531 1.9631754 -11.95653 8.439974 15.871679 4.372406 2.0167093 -4.478801 11.016501 12.305768 -1.2059349 -3.0445478 3.1449034 7.96942 14.657968 -7.158443 -3.5916224 9.729559 -10.941279 1.8104835 9.778326 -0.72218 -17.077147 -0.09445001 -1.3503869 0.13258852 12.21175 4.1068697 8.537655 -8.157534 -6.7141256 0.23911196 -9.254255 -5.261045 5.3300266 -10.230573 18.28055 5.5280347 -6.547901 -2.5507975 0.65944445 -1.5924389 9.679944 -3.4392948 3.4040837 -2.6269834 5.0035276 2.9993951 0.1335842 0.58458835 4.096983 -0.15895574 -4.641508 -3.1162534 7.253314 -4.030124 -5.9658213 1.076681 -1.1221443 -1.5443574 13.23599 0.781 -0.56341255 -0.48481807 -7.405581 1.239392 1.2384937 -1.3678284 -1.0118159 -2.1834698 -0.47327614 -9.035191 3.917777 8.564154 0.8874642 2.4301999 3.8079276 -4.56199 7.342274 7.213751 1.9744126 6.1108093 0.9954864 3.6938658 4.2371397 5.5605826 -1.8098512 2.763515 0.7450804 -4.484082 1.9025849 -10.915601 -8.133781 0.11962434 -9.653622 -4.338478 0.9451694 -3.9592173 2.5759485 -4.531961 -0.53398985 7.48754 -0.095681205 -2.0771549 -1.6721599 0.8005916 5.6136274 -0.21045351 0.08127859 -2.7226021 0.8867021 -7.3787785 -7.660299 -0.08777748 2.7637422 -3.1043518 4.881261 -0.2802102 -4.6478047 -0.6951883 8.126348 7.892537 2.169815 0.98015606 -2.8745127 5.7345376 2.9145262 -10.944604 -2.4434485 -6.043372 -3.1195612 -5.2499256 -3.1868718 3.8140993 -4.6184735 -1.1558214 0.578251 2.202153 2.782109 1.0142056 1.2615219 1.803366 4.671895 6.908139 13.329709 -0.23967084 4.8374157 -0.7121333 -1.3742154 0.71686125 -3.267554 -6.0526943 -2.4901037 2.159281 6.1424046 -7.176956 -0.3819608 -4.457831 5.86433 -2.6051803 5.619286 1.2379167 10.3112335 -4.068519 1.7465199 -7.4690933 1.0642985 -0.90951496 2.0413332 5.8548045 |
442,410 | Garbanzol is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. | -2.4952745 4.8400764 -2.6172042 -1.9774015 1.3482938 -8.504327 -4.0957017 2.6060874 -1.8157852 1.9167244 4.1073503 -6.332038 0.9687727 8.32019 4.732897 -0.22720642 3.1692762 0.5709628 -9.974631 3.7981784 -3.2954822 -5.587505 -0.5054044 -5.530384 0.9524808 0.84076786 0.17222285 6.745651 -1.3170379 -2.5027227 0.20813048 -2.1922798 4.1571546 3.7679362 0.8184815 2.6184669 1.4772292 1.4129083 -1.2045486 -1.6819897 -3.0894377 2.8069928 2.152345 -4.728467 -0.02045992 -4.173087 6.4956665 -2.8999734 -0.13874188 6.149245 5.6421885 -0.014223367 3.5737998 2.2405057 -0.47080433 1.3918761 -6.843733 -3.7947 -2.9886744 -0.015391532 -2.3040135 -0.6825044 -2.437247 0.9978105 -1.0400052 -0.47275776 1.5251956 2.4663196 -2.0954921 2.233453 1.7845204 1.5914454 0.18821442 1.7413234 -0.46683282 -4.1058364 -6.781482 8.25569 7.1856437 5.10134 2.0503023 -3.970116 0.9027907 -1.3057419 -0.35174385 -1.7030053 1.4733182 -3.0252335 8.25747 -3.8661704 -0.15791415 -6.0015507 -1.254924 0.47105718 -0.017570108 0.5910785 1.6522015 1.0813179 -5.761283 -0.96911424 -0.5258136 -5.730044 -7.863128 -1.6882371 7.441561 1.9174197 -1.0480232 -3.5626884 1.9892691 -0.06487623 -4.32224 -2.680689 -1.7253857 -2.004536 8.231181 -4.671052 3.0996063 -1.282263 2.22626 6.075684 2.5658333 -0.29918584 -5.621755 -2.667319 7.860755 -6.985773 4.6256833 6.36013 -2.4603188 2.4363346 3.1149356 1.7243 -7.1042676 0.44487828 9.382561 5.405063 -0.4028754 -3.5563874 2.773271 6.4675055 -1.7345654 -0.9333377 -0.32596976 4.348197 10.117487 -5.867158 -1.5924981 1.3328283 -7.3801155 0.988608 9.012351 -3.6082783 -12.690047 2.4066987 -2.639565 0.7108922 6.7150455 -0.2415554 -0.375277 -7.786211 -2.464095 0.13117899 -2.3197565 -2.6295614 5.98336 -1.9429948 11.79451 3.7204995 -4.3335915 -6.2608595 -0.9041432 1.4775876 7.0627136 -2.0196452 1.891785 -2.9823534 3.6119392 0.8908563 -3.666769 4.1148148 3.68032 -1.1336807 -8.948569 -3.0459096 2.852338 -1.4204607 -4.2225842 0.44484216 -0.67603904 0.41367042 4.403633 -1.7199669 0.61503154 0.81865656 -5.8668885 -0.8517703 4.736828 -2.018724 -1.4414765 -0.38727897 2.0292587 -9.887671 1.813263 4.0289497 1.9028289 -0.009881616 -0.9352164 -2.7311983 5.82825 2.651087 0.093156114 5.364066 0.94848186 -1.8310394 2.7945921 2.4760025 -1.0426847 2.9684153 -0.54434365 -4.2288947 2.4799466 -9.534283 -5.7837734 -1.1738696 -5.624378 -2.186359 4.1914005 -2.2986126 0.7813729 -3.3190856 4.3589644 7.848217 3.9507873 -0.975542 -3.95345 -0.5708359 -2.2669988 1.2243288 0.04161929 -3.5536494 -1.0231217 -5.7599216 -5.234463 0.7135888 1.5310864 -2.859342 2.0314586 -0.6197189 -3.002153 0.2098561 2.8340328 7.4304714 0.64916015 2.2909803 -3.1679978 0.1793748 3.4327543 -5.3682942 -1.1229769 -3.9729424 -1.7579113 -4.133439 -4.63616 2.7480397 -7.5674295 -1.1496409 -0.24545924 1.2526778 0.3933304 4.187386 2.7164564 -2.5675392 -0.5851917 8.234976 9.2498255 -1.6861389 3.8126051 4.8302364 2.0068023 0.83970016 -8.440522 -7.0925255 -3.819344 7.450005 5.116706 -5.35359 1.4213296 -1.286404 7.6712055 1.9850893 -0.56320506 -0.2498178 8.037008 -1.4819946 1.6567428 -6.232141 4.0306273 -3.423109 1.9199188 4.4150896 |
269,025 | N-hydroxypipecolic acid is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid. | 2.4383175 2.6492388 -1.4434848 -1.5100093 -2.3035688 -1.7911718 -1.5930946 0.9249909 -1.2544746 1.4254458 1.5972968 -2.377822 -1.166697 1.2996187 -0.7795321 0.3270884 3.0171103 0.5921618 -1.0875311 2.781358 -2.2366924 0.3605466 -4.186073 -1.9992008 -1.6401925 0.49283302 0.6801978 3.8090713 -1.0453074 -0.75319207 0.54874516 1.1172557 0.6065195 2.89801 3.1388724 -0.35283613 0.61807036 0.075483955 0.8828586 0.58440554 -3.0006208 0.6836941 2.9983454 0.9048653 -1.1407737 0.8597596 1.3763726 -1.323911 -1.6195073 0.51005954 1.8774117 0.13813254 -0.54725176 0.23810865 0.051400706 2.1065528 -0.45864153 1.4397779 -1.3453145 -0.6585266 2.364029 -2.221089 -0.15816516 2.7857237 -1.600216 1.0698639 -0.13902792 1.184597 0.9238473 0.2270681 0.030324988 1.418809 -1.142989 -1.4031615 0.3101204 -2.2043447 -0.53577554 3.8145037 1.6417505 2.3161907 -3.0999694 -2.9094148 -0.527168 3.67807 2.5236747 -3.4682598 0.21344672 -0.5644439 4.787497 -2.2123008 0.37430888 -1.3881804 -1.5125885 2.1157768 -1.7182827 2.6862087 -1.5199287 -1.0036701 -1.6607034 0.18570073 0.89440215 -3.1921382 -3.5917253 -0.32987165 1.7352918 0.5431939 -2.9193254 -1.0463281 -1.9852568 2.6484818 -0.5612796 0.22330219 1.1423293 0.775511 3.0498755 -2.89867 -0.36298436 0.92502075 2.7088037 2.6794052 -0.8621611 0.720166 -2.0259407 -0.29736623 1.7637073 -2.4322212 3.8070838 2.0076506 -0.22713268 2.1391544 1.0834721 1.2798291 -5.4154515 3.4903913 4.585508 0.433188 2.2844915 0.8563769 3.5113707 1.956539 -0.21676704 -0.114426285 1.5764245 2.4007957 2.2072792 -1.9172769 -3.4145226 4.8646 -0.42715085 1.4382284 -0.16941267 0.07185837 -1.1513474 0.100787625 -0.081507385 -0.116055265 2.6582446 1.5000904 2.2306736 -1.1093009 -3.3730898 -0.7737609 -4.351715 -0.9380573 -2.4980717 -4.093487 6.4040623 2.4481447 -1.4949169 -1.2500565 -1.6288478 -0.08931133 2.3672497 -0.32472473 -0.80095196 0.1573595 0.14755578 3.069891 -2.3719945 0.43699935 1.1807506 -0.012987301 -2.9375274 1.1330731 1.719158 -0.22161835 0.5314512 -0.1780746 -0.642254 1.4034694 3.5909317 1.670988 3.0802135 -1.3941264 -1.9822632 1.3660837 1.2485094 -0.45275483 0.91186243 1.2135184 1.9023461 -0.14840832 1.2435356 2.7045076 0.7687222 1.5858356 2.0029624 0.35223255 -0.3263824 3.7146146 1.701817 -0.8349317 -0.48234555 0.34223658 3.1958013 0.5242885 -0.58416796 -3.3653703 -0.49404618 1.3465035 2.629752 -2.065495 -1.3448529 -1.2541333 -1.1079988 -1.962581 -1.7893577 -0.24113266 -1.5593737 1.7162644 -1.5603685 -1.0696812 0.4492499 1.0790083 0.85079247 1.5285543 -0.055140465 1.0552213 -0.21183535 -1.509099 -1.2378112 -3.0531094 -3.5136635 1.0103933 -2.602707 -1.1540452 0.9322603 1.0393748 -2.7967763 -0.64657986 3.8559048 1.4307193 1.7002996 1.0906056 -0.49592596 2.3209016 1.7592139 -2.9550297 -0.09635806 -1.7626377 -2.7169704 0.3264718 -1.8329532 0.8255284 -2.3316698 -1.4742475 0.23661187 -1.0286368 3.3864403 1.5246347 -0.546886 0.3864106 -0.15050384 2.1361225 3.0687277 -1.7382083 -2.2263174 -2.196179 -3.1201873 -2.0376985 -3.0395126 -1.0402381 -0.8151036 -0.20795378 0.907894 -3.1636045 -1.5878298 -1.08417 1.7206365 0.7105705 1.9840117 -2.3907506 3.184237 -0.7422845 -0.7913143 -3.765155 0.20398842 -1.6793355 0.7770203 1.9072293 |
139,036,283 | 3''-O-propanoyl-ADP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-). | 4.8142133 16.348843 4.1700454 -1.7219436 5.0435057 -23.290602 -3.4607792 10.100295 12.463204 7.91406 8.250931 -12.128488 -6.0996923 11.622712 6.262947 -5.239422 4.3349595 -3.3848698 -27.942348 10.93057 -12.402878 -13.923108 -16.391872 -5.9115086 -13.645071 2.3435142 -2.2644174 10.77984 -1.1180354 -11.852901 2.0051684 0.2055426 2.2786329 8.274884 19.34892 0.51915956 0.03753876 13.251656 3.5326655 -2.8432894 -12.732698 4.837312 -3.117868 -4.550844 -9.314592 0.23640017 3.908336 2.3282285 -0.35227478 10.628381 15.01824 -4.460179 10.273677 6.2258873 15.197948 -4.108354 -3.1469157 -0.85502404 -9.736518 -6.762118 4.1428437 -8.27499 3.823573 7.903108 -5.8480716 0.61144793 4.7032833 2.1163473 3.763371 -1.4782174 0.6554587 3.3459063 -13.765985 5.103397 -0.5201904 -0.05431743 -17.212818 12.046758 2.4102764 4.864396 -5.360245 -8.0998955 -1.3872206 4.8605614 0.29609913 -0.097769916 13.204001 5.0526934 10.589371 -8.329015 -2.7727044 -2.3175402 2.9530857 -0.30577293 -6.055104 -1.5278443 12.633692 -0.8544579 3.2290518 -3.1045837 7.4594994 2.1409469 -14.090626 0.29214785 3.7816687 -0.48345476 4.998568 -3.091824 4.040051 12.37119 -10.700882 1.220243 -2.9298768 -3.6311507 17.55488 -2.8365521 -2.3873048 1.7586662 15.915416 8.384344 15.526601 -1.5279284 -21.327953 -1.41791 10.820522 -20.142288 24.465637 11.743784 -4.724017 13.930548 4.988144 3.7773333 -15.231842 17.36729 25.44423 4.742788 9.091198 -1.8936113 18.212358 15.593983 -0.60289484 -3.0652552 2.4946148 8.303666 23.203825 -10.914302 -4.695859 21.89612 -17.463087 2.1737163 13.4053955 3.1916254 -20.059689 -0.66902673 -2.1410444 5.873731 18.514774 15.16701 18.81947 -7.0731997 -12.571333 0.83661413 -17.073626 -4.739723 5.6212535 -10.293573 30.163836 8.577393 -12.483408 -1.173014 8.776499 7.932513 12.086037 -5.99388 -0.5764718 -2.2228382 13.5805855 6.4585686 5.6334343 1.0251822 -6.153616 2.047331 -6.2669873 -4.990166 7.70204 -3.497951 0.52116686 -5.4010515 1.0401422 -4.8947124 12.767851 6.5272408 1.6427366 2.0009573 -3.9367425 3.842682 0.44871682 -4.3586507 -2.97601 0.016535223 -3.234554 -6.6689377 8.174598 15.026933 6.9853287 4.0126815 0.8941887 -4.4418316 7.8181367 12.524196 2.0101297 0.24265984 -3.8002236 4.813619 -4.9106455 10.562511 1.1957718 4.9478636 8.06947 -4.5341473 -3.090752 -12.709491 -5.962803 6.407244 -8.828998 -11.200439 -6.0574036 -3.4312296 5.1646867 -2.7792735 0.45754486 8.444015 1.1085289 -1.4295604 -1.4790858 2.073607 15.26828 -3.1318097 -7.3518295 -6.0126686 0.6844281 -5.0614285 -3.744739 -2.699237 10.234374 -0.4215167 2.336067 -6.4793777 -1.9075236 -4.1875396 6.402811 6.127199 1.6744914 0.6165252 3.69979 11.359696 -2.1148455 -18.094812 -6.842169 -1.5319136 -5.369275 -4.8589745 1.5463027 0.33220243 3.989463 -4.8022094 2.2128024 3.9523323 4.460125 -0.56473815 1.2943515 5.129669 7.8955812 -3.2100625 19.918129 8.364313 2.5816598 -11.636095 3.273786 6.074508 4.5400715 -8.029562 -3.8380446 0.15397051 8.260825 -11.506687 -1.2104565 -10.205525 6.243656 -3.3580792 8.334033 -2.0359523 14.427311 -5.560145 4.8314 -12.528686 -5.350165 1.7188252 2.6990983 6.437567 |
30,131 | Dextilidine is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine. | 2.041842 4.8922696 -1.9044961 -1.5707471 -1.3922782 -3.762466 -5.4666557 1.2016886 -4.343304 5.6544952 4.8859897 -2.6470764 1.6004637 4.18608 4.1739154 -1.4307263 4.340834 -0.32292032 -6.6715794 4.640836 -3.4692879 -3.0776598 -2.504578 -3.0416846 -1.5613549 -0.15568867 -2.0166986 5.031112 -0.058263317 -7.66072 0.3965327 -1.0369138 -1.6303514 4.8914886 4.778155 0.3087354 0.04283525 5.7693787 0.24354675 -0.05325623 -3.5748608 3.7995076 6.3981924 -4.5649877 -0.8388268 -2.1327734 2.541534 -2.716281 -1.8203696 2.3201325 7.0972915 -3.7821338 3.0509923 0.8967023 -0.12827729 1.8076108 -0.98780656 -1.5744914 -4.1911354 0.177614 1.0127977 -1.330313 -0.7189339 8.867186 -2.4071846 2.1970255 -1.5047961 -0.41707703 -0.34874827 0.62886596 -2.8910723 2.3036144 -4.4553657 0.49779305 0.48104337 -1.0280035 -0.8526327 6.199569 3.0410643 5.3235292 -0.61898404 -1.1490554 0.9895585 3.844955 0.8953833 -3.145484 3.1398067 -2.4197927 7.3175845 -1.6436071 1.5410699 -1.9362078 -2.0315332 2.1426327 -0.528379 2.5175602 -1.7224323 -0.36688262 -2.229784 -1.3137091 -1.475847 -4.733883 -2.5821414 -0.20112997 1.8854762 2.2147348 1.0885499 -6.8239894 -2.2219608 2.699746 -2.6780224 -1.5885535 -4.383982 -2.3548899 5.6715245 -2.1619186 1.9981725 2.5131803 1.304325 3.2088373 1.4804274 0.07002004 -3.3427804 -0.41380492 7.5614862 -8.96577 5.891896 4.132599 1.9567137 4.126447 5.848734 0.9812322 -8.861498 4.709542 6.2843328 3.8727877 -0.3299907 -1.4701582 2.4725983 3.2435443 -2.2647505 1.0390657 -0.74520373 1.4059992 5.843965 -4.544741 -1.1821655 1.9949987 -3.7499433 2.3947701 3.2497685 -3.5929396 -8.100253 3.1609695 -0.63870084 -1.2081835 2.2417648 1.1742454 4.0907745 -5.934847 -3.1148844 -0.7978955 -5.72615 -1.2320789 0.5619495 -1.5242716 9.549137 5.733427 -5.4469743 -0.08933843 1.8180293 2.5814548 3.0414171 3.0279531 2.295969 -3.5119839 3.2962906 2.3888462 -6.1472335 -0.15871164 3.2499726 1.5866648 -5.475928 -0.12175445 3.9868782 -0.95765126 -7.026178 4.056056 -2.8734734 0.41138858 6.0118933 0.9518862 0.392564 -1.7543088 -0.45980617 -2.6273124 5.4279027 0.4238768 0.101090096 3.2073698 2.1962254 -5.0047283 1.788137 3.13328 1.8186733 0.650972 3.1271362 -0.53240454 2.3183208 4.5967436 -1.3189741 3.615352 2.4582114 -1.5891812 4.710518 2.2733505 -2.6193492 0.7192676 1.2549174 -0.9409801 2.3101745 -5.1586103 -3.5985367 -1.5744606 -5.6975036 -2.0054848 0.9842863 -0.42184082 0.38483018 0.114990085 3.4681613 5.1994333 1.944387 -3.0628073 -0.28237924 3.0987005 -1.3571258 -0.589053 -1.4300041 -3.553793 -0.6520988 -2.0048153 -2.3276904 1.2128161 -5.38547 -3.2652788 1.3734365 0.76353216 -5.3894005 -0.6734521 2.1839733 2.556214 2.4412174 0.1461149 0.9121246 2.136655 3.5573983 -4.124582 1.1302487 -3.80804 -3.1017091 0.93580985 -6.174656 -0.5232797 -3.6684947 -2.1819828 -0.75426626 -1.3135993 2.7921503 3.7909389 0.4112085 -1.8642975 0.59342575 6.5869617 6.50951 -4.5746207 -0.3961398 3.5606081 -0.04126391 -3.0325842 -7.0378404 -4.903165 -4.0956173 5.3071012 1.5890332 -1.6987303 2.7680514 -1.682617 2.705842 1.6941962 2.4117658 0.005950317 7.6119895 -0.4863347 0.4112317 -6.9750223 2.4859173 -0.25423062 0.9120503 4.3567224 |
10,373,263 | 16-O-acetylgitoxin is a cardenolide glycoside that is the 16-acetate of gitoxin. It is a cardenolide glycoside and an acetate ester. It derives from a gitoxin. | 8.241869 12.619256 -1.5809499 -4.298297 -8.103335 -20.319084 -5.845767 -0.17497045 13.824547 14.741268 9.535681 -8.513084 -11.476495 23.922983 7.4729357 3.6944497 21.235537 -7.649155 -35.01238 17.976686 -11.730038 -27.44878 -21.837952 -0.13635233 -20.205465 1.219409 -0.9274889 26.48477 3.494583 -11.398489 6.4771905 -0.7480023 -1.5049175 14.335162 29.826311 -2.375743 -6.558586 16.484516 -8.305104 -4.3955708 -18.952377 10.80407 14.471559 -1.6816155 -0.018284412 -5.2468724 3.2830505 0.065228894 -2.3337474 22.455322 13.219872 -15.222659 14.970604 -2.7803602 15.71371 10.029287 -7.2891855 16.72755 -10.00259 0.47687915 12.25639 -11.09938 -5.5223083 24.989605 -9.637576 -5.88644 8.005928 10.517585 5.0637174 -11.834457 -9.078143 4.158037 -18.396227 6.5097117 6.7815275 -10.814325 -20.849762 24.7587 7.403681 10.838497 -17.542614 -6.866223 -0.7886139 13.505249 5.872524 -14.657536 13.443666 -7.678378 24.074343 -10.291747 2.2224064 0.2834708 -5.6148252 2.9412258 -10.762928 5.2545724 5.268859 1.7541399 -0.30477408 -11.200601 9.911771 -16.344837 -21.781775 -1.581431 19.946852 12.00874 -11.156494 -16.039032 -9.175945 17.294426 -18.716843 7.2110634 12.348829 -1.0762701 24.655699 -15.265909 -3.9637012 3.2274313 17.027302 11.741582 8.937033 7.023707 -14.971408 -6.541418 16.326656 -33.89442 26.824131 10.001516 -17.852697 15.177046 2.9272075 5.203711 -27.740185 19.668251 29.37744 9.075764 13.394226 0.917819 17.735989 23.734417 -11.017213 0.004035333 -1.0296698 5.9663787 15.481111 -7.45814 -14.366311 21.512709 -17.12228 0.74246067 2.4496477 5.4068875 -17.015799 3.2107546 3.7721107 2.2823048 24.6145 12.384784 20.34624 -9.490283 -25.214859 1.5439007 -16.934467 -2.1746492 -11.739891 -4.9291954 36.011395 13.507332 -21.796453 -7.2370443 8.859971 15.323476 6.715851 0.8040761 -7.398647 -3.2968354 9.31422 20.16979 -3.2493649 5.614024 -13.314478 8.655045 -18.980639 0.3492348 4.13026 -5.3034945 -3.1267989 -5.7775846 5.8166666 0.3910526 12.419624 12.23829 6.9442196 -1.128823 6.994306 6.8620763 9.221743 -1.0953877 3.2988422 10.511808 6.170762 0.92173415 10.997254 21.805166 14.322715 8.283771 2.7983668 -1.1508763 1.4435439 15.525788 4.6224375 -5.3356376 -14.761797 -12.405144 -2.80896 11.170343 4.743774 -5.8248515 -3.9480388 -1.9312855 3.7044444 -10.279581 -2.8271785 7.036911 -2.5512474 -18.572996 -12.882974 3.229652 7.8157263 6.700769 2.5843656 0.62134695 11.40411 0.44961637 -0.7216383 7.823289 11.172454 -0.15505463 -13.61814 -17.380083 -10.914971 -3.594178 -7.919195 4.193647 1.124706 -2.1379979 1.794553 1.1639882 -6.3165627 -14.039193 7.5202007 3.6400838 -7.33896 7.991022 4.9163346 14.983723 5.449118 -17.280313 -1.5017958 6.8941803 -16.564823 -2.0211885 -5.8796644 -1.431858 -5.948337 -8.620481 4.8712597 -0.035632752 15.134427 -0.12715329 1.6049736 -3.762468 -2.819203 5.589983 23.551378 3.960649 -2.5887756 -7.8703036 0.9855293 -2.9427109 -13.271536 -11.797317 1.638558 7.724708 4.3015842 -20.67054 -19.233065 -7.9553137 20.619633 5.6949263 2.259648 -10.824421 31.669147 0.10029055 -2.6189287 -27.65813 0.039710015 -8.051885 5.4039917 11.695668 |
5,162,682 | Dioxo(sulfanyl)molybdenum is a molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group. | -0.061765168 0.48472902 -0.7130961 0.51676655 -1.803297 0.8131211 0.7556831 0.42536253 -0.5440137 0.5974361 0.2863581 -0.29500228 0.9010484 -0.091870844 -0.27207056 -1.0318302 0.16803701 -0.42001706 -1.0519367 0.70658374 -1.0422248 -0.16060439 -0.68026847 -0.14393786 -1.1594459 0.058076642 -0.61865246 0.15311132 -0.26687652 -1.2385632 -1.2025304 -0.40231657 0.27941313 1.2287114 0.7592959 0.028142126 0.1161657 0.38756827 1.1537626 0.5403583 -0.2615663 -0.33621752 0.053199172 -0.24604617 -0.86886114 0.47441715 0.79600406 -0.6981364 -1.3442779 -1.0319562 1.1314863 -0.17338109 0.27559355 0.51168066 0.5631579 0.80274594 -0.42498776 -0.740152 -0.4245131 -0.080754645 0.4858451 0.1264805 -0.27595368 0.63077056 -1.0916295 0.90485793 0.4713443 0.75052756 0.26094714 0.014941111 -0.024967354 0.9375535 -0.8339882 -0.35568404 0.00033908803 -0.28020045 -0.66163373 0.21463236 0.7721632 0.72343403 -0.24514419 -0.79028463 0.26109204 1.2340328 -0.14654154 -0.72063285 0.29862994 0.097900815 0.76233834 -0.24075316 -0.31913126 -0.327221 0.029836085 0.0030622408 -1.149182 0.5974861 1.1702539 -1.0738485 -0.40216172 -0.12391936 0.7235254 -0.52333146 -0.7384989 -0.004565239 0.17334816 -0.44286463 0.5110555 0.06746649 -0.29425383 1.0170084 -0.49401104 0.4918204 -0.24477378 -0.07255757 -0.32041034 1.038097 -0.21084231 -0.7215127 0.43003887 0.3586813 -0.39958802 -0.46811745 -1.2654148 -0.4429194 -0.5458729 -0.61235833 0.9739041 0.6079766 0.1802924 0.33096442 0.8648689 -0.82005763 -1.1588477 0.144348 0.7416502 -0.5294459 1.25662 -0.4228822 0.92331845 0.26474798 0.3855002 0.5556119 0.17088643 0.856493 1.0465084 -0.11035904 -1.0509498 1.1998918 0.139088 -0.4807962 0.22040224 -0.24465649 -0.90186894 -0.18548286 -0.19066979 0.082256794 0.7074497 0.46886325 -0.12953416 -0.45247814 0.21411926 0.30658832 -0.7620019 0.6367287 0.026116818 -1.4674172 0.9735986 0.7444934 -1.0863215 0.24725263 -0.21783736 -0.14334707 0.49463245 0.026674245 0.6674392 0.044016413 1.0606421 0.14921537 0.59688413 -0.054094046 -0.12816954 0.10972772 -0.55164194 -0.2590653 0.049382694 0.5494869 -1.4540021 0.6614455 0.72067845 0.0049360134 1.6062235 1.2961892 0.4742212 -0.38913503 0.3541094 0.57875645 1.4294095 0.11527887 0.37970427 0.021723824 -0.5053665 -0.61507535 0.8537164 1.1749696 0.15747362 0.2231937 0.2867267 -0.7092643 0.41877127 1.0402306 -0.2054636 1.0801048 0.78890467 0.120647915 1.4797566 -0.21562459 -0.56198066 0.7461428 0.43016654 1.0130637 0.55514777 -1.5252819 0.14847839 0.453098 -1.5433307 -0.52991825 -0.0966245 -0.75998384 -0.09118368 0.025792893 0.42663175 1.2605754 0.54115576 0.3214893 0.7404062 0.28453544 -0.33543962 0.49825916 0.17521772 -0.116269045 0.36511308 -1.3408426 -1.138602 0.14022906 -0.8246155 -0.9880354 0.8059376 0.2563382 -1.484076 -0.75690347 0.5401781 -0.09203175 1.1995443 1.0675727 0.3451699 0.7150301 0.15867695 -0.54722035 0.09952476 -0.55741084 -0.019281536 0.1783236 -0.60736346 0.26007876 0.048354592 -0.83354527 0.030376464 -0.34583348 0.98143077 -0.13101232 -0.43925008 0.7621688 0.49397415 0.40273526 0.6057319 -0.7914095 0.7318888 0.7005495 -0.08280485 -0.78730285 -0.15449283 -0.6592781 -0.9499412 0.27822033 1.2977492 -0.890548 -0.9612106 0.5527466 0.1299082 0.6153655 1.1349002 -0.7884708 0.7506088 -0.6014553 0.67644113 0.032456458 0.07827837 0.6301267 0.18343218 -0.38428986 |
12,898 | Tolylfluanid is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide. | -2.196414 3.3479064 -4.546602 0.27131438 -1.0468916 -2.0270503 -2.4981766 1.4011735 -5.5718627 3.983584 6.946452 -3.649139 1.7410145 4.382367 4.0987225 -1.8569937 2.1998703 -2.012352 -10.276081 5.64851 -7.7788296 -2.3701472 0.9498644 -4.5317454 -2.101464 1.2703143 -1.7137308 5.75337 0.8350042 -7.0624437 -2.701887 0.7536651 1.6228405 8.685528 2.5891833 3.714175 1.6155825 3.5377538 1.35913 -1.1489427 -2.4997284 -0.8938984 3.5320354 -3.3601043 -3.4712343 -0.8116652 7.39921 -6.9139185 -1.7684748 1.4297366 5.2051997 -0.19952025 5.9518275 1.7694403 1.6707716 4.39404 -2.5134277 -4.4044333 -4.5491934 -1.1967825 -0.18898188 1.1054504 1.319448 4.6584067 -5.234483 3.485929 1.1808082 -0.12628783 -0.7175444 0.93595517 -0.34849697 2.9079146 -1.8809102 0.34010094 -2.5008285 -0.98009706 -1.1372116 3.4431376 7.693491 4.4957957 2.645439 -1.0123252 1.3624159 0.6496316 1.340186 -2.3392887 1.1571761 0.77731776 5.8319855 -0.21541077 -1.6426711 -4.6676235 -0.9209027 1.2853528 -1.047173 3.046932 2.3856356 -1.436172 -1.9310862 1.2161056 -0.6064427 -2.94644 -1.6865108 0.50934744 0.82422805 1.3049073 -0.49276704 -1.3675988 0.17296396 3.5140724 -6.9854755 -1.6480225 -3.4912984 -4.8186812 -0.37095588 0.27686292 1.3228949 2.826466 -2.5218005 4.1668563 1.9537787 -2.7762885 -3.591945 -2.3700442 2.934193 -5.797409 6.308221 3.6959097 1.0632749 3.7018626 6.98549 -3.331567 -9.023638 5.525827 3.5052135 2.612487 1.8691156 -4.2591343 2.0288363 0.8720771 -2.0748236 2.0029054 0.1767731 1.4711646 7.7612123 -5.666092 -2.4822226 4.399311 -3.8143802 0.33684492 4.620013 -6.59464 -5.431342 2.6813066 -1.2625982 -2.331621 2.3490582 -0.55430824 -1.1332512 -4.434327 0.85345024 -0.7105559 -6.726964 1.8463134 0.26441395 -3.822034 9.875531 5.8976636 -3.8860724 -0.108996436 0.62197596 -0.025390841 5.4884343 1.5468014 4.8738875 -5.261424 6.0472364 0.4473528 -4.0437856 0.767968 5.3900175 2.74643 -3.5681086 -1.0032176 2.617549 2.1272974 -7.407938 4.6956367 -0.40218505 -0.165197 7.59904 2.703453 1.6789867 -2.0951371 0.02896306 -2.9134188 3.5588725 -2.2743392 -0.6870287 2.007869 2.0373895 -7.325077 3.5414233 1.6822007 1.6943859 2.0095549 -0.88914484 -1.9817173 3.09042 3.0324814 -2.944371 6.934118 4.2202573 2.2438486 6.822097 2.4624195 -2.4073932 4.9511433 -2.0351949 0.93072915 2.177935 -8.024253 -4.7206936 -1.443461 -4.580699 -2.0481756 3.3394961 -3.226964 2.5308814 -1.0888624 5.271271 10.334683 1.9381677 -0.43228656 0.23822266 2.779934 -2.8530648 1.3772044 -0.17823707 0.3278523 0.5793037 -3.157969 -1.7867534 2.5977042 -5.749206 -1.4719946 5.5352507 0.18237586 -7.7120404 -0.56397885 0.86815125 3.7143192 7.466943 2.0061624 -4.066129 0.12567592 2.3551147 -2.5182638 0.8725539 -3.8636944 0.36998922 1.8533868 -2.7833877 1.7567353 -3.0653436 -2.0903964 1.5270869 -0.11753327 2.5106525 5.5731654 -0.3781499 -2.0528297 2.393024 5.6541862 9.741407 -7.9121594 1.0415239 4.622319 1.5791864 -3.973611 -8.116059 -5.0304637 -5.4607253 7.06964 3.566774 -1.9253657 3.1179862 -1.9892926 2.5711436 2.569478 3.8279283 -0.09984201 4.610173 -4.1384983 2.6550257 -4.020619 1.8871882 7.021537 3.317465 0.24417783 |
53,239,772 | (17Z)-protosta-17(20),24-dien-3beta-ol is a 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). It has a role as a metabolite. It is a 3beta-hydroxy steroid, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a protostane. | 5.9480367 4.4545054 -1.9310148 -3.8547206 -6.625791 -2.1979034 -4.088373 -1.2096205 1.7433941 9.740375 11.181138 -8.687564 -2.0206492 12.084708 4.6596475 -1.9540966 15.01375 -3.5887952 -10.476048 2.1168015 -2.8806305 -12.207145 -8.005153 -1.0832282 -9.870824 2.174618 -0.14631075 19.523233 -0.37207922 -8.482635 2.1218083 3.0382297 -1.167241 6.4651084 13.358684 0.31260955 -1.1266991 4.9497323 -3.7470062 -0.8028234 -4.714116 3.8176126 14.162526 -6.3610744 -4.5937195 -0.5446352 2.0190172 -0.68983716 -1.5105349 5.5496063 7.0436745 -7.471452 6.264199 2.9157386 3.3611665 9.510279 -0.8184477 6.6912875 -1.8717153 -3.4551048 8.590386 -9.042819 -1.7644299 15.545519 -6.0388427 -2.4238415 4.0834255 2.7485416 4.1806664 -4.4519386 -6.0703936 2.2298906 -11.04679 -1.5089478 4.6318216 -4.649892 -1.2078434 11.829399 5.2974086 2.1469312 -4.6193886 -1.3845477 -2.8164907 9.457786 4.1518507 -6.0694814 3.9526432 -7.461123 12.327858 -3.8151407 4.9601574 -2.1888728 -2.09154 2.4179835 -0.5929198 5.3163967 1.3807156 4.3279657 -4.2602377 -4.1623073 3.0742233 -11.793297 -7.322633 1.4580306 4.997534 7.7331953 -7.7573724 -9.25704 -3.2806234 10.225722 -9.279916 6.855917 1.0163329 -2.1185787 5.6420665 -7.3780985 -1.0469116 -0.90595996 6.8884373 12.489368 4.264642 5.467114 -0.09084162 -0.93045944 9.402167 -14.920917 11.498023 4.9652953 -4.708479 10.1533 2.7729607 1.0798593 -12.51074 3.7937357 9.80611 4.221976 3.5357282 4.58973 14.829451 9.987371 -9.187274 -0.070068255 0.33450812 7.144687 2.2646377 -12.197453 -8.193864 6.368149 -7.629777 -0.33253253 -7.7598195 -2.915798 -10.675589 6.059578 7.388775 -2.9173007 5.1518154 7.389234 12.025183 -6.646108 -8.2809105 3.5064166 -6.29462 -6.2882013 -13.157372 0.04223866 9.604064 4.921854 -7.7361937 -2.777965 2.5575917 9.225043 -0.5057551 2.773998 -5.182775 -5.1489186 0.022904634 10.133133 -3.629849 0.5942336 -4.248157 4.8474827 -9.432113 -0.3048678 7.368988 1.3881913 -7.722883 2.2347286 2.322764 2.576342 7.8943605 8.074456 5.880507 -8.402955 6.0629883 1.1877306 9.209633 -1.6331435 2.662352 5.4466686 4.191006 3.9430087 6.0029154 10.029508 3.521772 4.0280313 6.7210016 -1.9619336 2.513351 6.048361 -1.4523101 0.48646057 -6.7301974 -10.29534 4.8733897 1.5049809 1.393297 -2.8479369 2.6893544 3.5748422 7.0138044 -2.926155 -6.7711067 -0.12475371 -0.7014958 -6.674886 -3.553069 2.6720889 0.36429378 8.284154 -1.3821352 0.7242235 2.8325744 -5.1508074 2.9287155 3.5553465 3.8273273 -0.9861905 -4.2297654 -12.0205145 -5.957345 1.6721218 -5.3254695 2.0200946 -8.453266 -0.69507945 -0.8272959 7.217214 -5.4657764 -3.303234 1.5334738 1.127809 -1.773955 2.2270591 0.5770688 9.226991 6.106532 -4.2405114 1.6393332 -1.2463236 -9.190298 -0.05751863 -7.581988 0.19876619 -4.833993 -3.2314801 3.1077144 0.16343871 7.267247 -3.5103226 -1.3783768 -3.4551883 -2.7627213 11.900375 6.999416 0.035288334 -3.8002837 3.0145533 -1.6058798 -7.0327425 -14.941738 0.13345471 -0.5439439 -0.271204 -0.032926366 -6.6934886 -13.424731 0.028574154 12.988535 6.823801 7.4231524 -1.2259119 14.713372 4.0081987 -5.1469526 -15.295981 2.2345672 -2.0881233 2.423966 6.9852467 |
25,271,803 | Flunixin(1-) is a monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a flunixin. | -1.5344113 6.6270003 -3.0771248 -3.0779886 1.7020655 -4.245972 -8.352088 2.803955 -2.7529147 3.5130644 6.514569 -3.741615 -0.664977 7.801881 0.8629265 -1.0497738 5.2232924 -1.8363976 -9.32081 5.355194 -9.4534855 -2.238609 1.2157012 -6.4435554 -2.6697402 -1.2286174 1.5434501 5.374008 0.5593692 -4.1043525 -2.6934915 0.41173947 4.1799755 5.8488555 -0.39223078 5.8059998 7.8639674 2.6733842 -0.5632494 0.8614864 -4.120067 0.99443233 1.6272587 -3.684536 -4.7678304 -2.7855263 7.533247 -4.53521 -0.7280557 1.7575011 7.439526 3.1576228 5.767257 2.6076567 -0.8953326 0.84720683 0.64772034 -6.0148873 -5.41269 -1.1187664 3.8442454 0.61798716 0.3577838 -0.30712634 -1.8738707 2.7201407 1.1969857 1.9797028 0.35740507 2.04117 -1.0308361 3.7266643 -2.8461354 -0.4316509 -4.529002 -0.7983841 -2.4380624 2.8150399 8.309679 3.7727337 4.706278 -3.6263373 1.4675298 0.21358456 0.3155733 -3.0543942 0.6192571 -0.6886624 6.723235 -0.33312854 -6.628448 -8.339258 1.1704593 1.6704551 -0.13259843 2.1553135 3.456279 -0.38511553 -6.6108193 2.0304563 -0.15756401 -3.857822 -1.9065995 -2.600825 -0.21030298 2.3345852 -0.08672057 -1.2871006 1.7086964 2.9172988 -5.278705 -2.5110362 -2.7740657 -3.5278103 2.0477564 -4.963844 -0.01700224 2.417356 1.3666315 4.3211813 5.3941593 -5.337106 -6.50874 -3.464024 5.580777 -5.9106565 9.367734 5.0824976 0.28645656 3.3670292 6.3780665 -1.3814086 -10.294342 5.2931747 6.8371296 4.833165 -1.9024982 -6.8782043 2.4530227 5.3557796 -0.327708 -0.143915 0.90443504 7.3781366 9.102265 -10.184872 -3.1754272 4.52063 -6.7588763 2.0872633 5.5788627 -6.5795484 -8.855527 3.8753185 -1.2524726 -3.81434 4.440462 1.741756 0.82531244 -6.199619 -0.422485 -1.1359416 -4.9368367 -1.227853 1.4378092 -4.736973 10.215441 1.9182855 -3.953054 -3.6435149 -2.3116236 -2.988051 9.540406 -1.082605 7.286506 -6.4497 5.480129 0.43577954 -2.8237927 1.3433884 10.482782 0.8811271 -2.307415 -1.7576501 5.7311273 0.054819584 -8.73041 3.0513353 0.85672456 1.7963985 12.201283 0.28118673 -1.1026831 -5.9298754 -4.17965 -2.889608 1.263934 -2.4740372 -1.9248091 0.75101215 1.023591 -5.495458 1.5322134 4.10888 -2.116143 3.2872446 -0.99323916 -3.405277 8.382341 4.4861565 -3.292518 7.652387 2.5400734 5.5355134 7.0868635 2.9533932 -4.048972 3.705615 -4.821887 -2.5280218 4.35311 -8.456743 -8.702501 -4.8995347 -7.075422 -0.66529536 6.663821 -2.59222 3.2283566 -3.5260022 1.7302073 13.213814 2.0710335 -3.9755878 -0.49649578 2.8795142 -2.237356 1.5887785 3.0955052 -0.40750253 1.7540709 -3.3737476 -3.606505 3.650478 0.16969684 -1.8279172 6.7449374 3.2803278 -6.807112 1.2941525 2.911721 7.741543 8.548277 -2.2276506 -8.474117 0.99705744 4.903071 -6.3645124 1.6580386 -6.023908 -1.9631264 -0.34893596 -4.5863986 2.951224 -7.056079 -1.7726824 -0.7653554 1.555697 1.6887381 3.5973783 4.2004457 0.084842026 6.680015 7.568838 13.160249 -7.2242956 4.6038303 3.989672 -0.64066494 -1.2910024 -8.684924 -4.362859 -7.1373444 6.17403 4.48594 -2.2836602 1.3084909 -4.97107 1.3514695 -1.0172013 6.0262117 3.4221425 6.204622 -4.011577 2.8489337 -7.127293 0.78326344 6.834897 0.9942168 3.5577216 |
162,412 | (-)-phaseollinisoflavan is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite. | -0.031903874 3.0164793 -3.8733118 -1.3731247 -0.1626184 -7.301904 -6.4183683 2.4472363 -1.0736046 4.1940875 7.215257 -7.663596 -0.13884093 11.601276 7.271906 -1.0422453 7.275487 0.91364765 -11.0077915 3.933357 -3.7641075 -7.9492927 -2.5332532 -3.2370036 1.0900307 0.89334464 -1.9730101 11.29888 -0.41933537 -3.7626512 2.000177 -2.9157305 4.5801144 5.352851 2.1611207 2.133815 0.53326076 3.0368502 -1.6445951 -4.931783 -3.2569113 3.1346526 5.2913127 -7.8997064 1.5944409 -5.1130605 7.2144184 -4.1176305 0.41140363 6.237498 5.8084292 -2.7836146 6.126824 4.131285 -2.0925565 5.2211037 -6.379701 -2.0955834 -3.3395839 -1.2856168 2.0751865 -3.049055 -4.140056 3.145107 -0.80896765 -3.4121199 2.9942682 3.4642532 -1.6034193 2.057836 -0.80995876 -0.5910975 -1.1875288 0.24489367 1.2295284 -4.6107497 -4.824449 9.822901 8.080937 5.2996507 2.0351813 -3.3152368 -0.706416 2.0463293 0.99837047 -4.2384624 0.91986084 -6.530286 9.993755 -4.040746 1.0556854 -5.974992 -2.042022 -2.2002282 0.65848494 3.3335402 -0.38772237 2.1522253 -6.9349766 -2.5500937 -0.7844852 -10.000011 -7.8572435 -2.6749089 7.9986 4.2707186 -1.7019461 -5.997765 1.2540715 1.6887211 -5.1817436 -1.8352779 -1.1797192 -1.7495081 9.234572 -4.8708715 1.973427 -1.7399149 4.323738 7.813461 3.101246 1.2345431 -3.6507971 -0.5109119 10.645909 -9.518618 6.155275 5.877639 -3.9878194 4.409041 1.9377286 1.9255115 -8.35918 -0.11090488 10.085791 6.9115815 -0.35869643 -1.4694005 2.6110926 7.8598948 -2.6230435 -1.3915856 -0.26554868 5.115653 6.362146 -6.1184745 -3.223949 -0.28641835 -7.605851 0.1774598 4.6750417 -5.192388 -12.584359 2.3214922 -2.32053 0.14320318 5.524342 -0.035281703 0.13036948 -7.2915783 -2.7931736 -0.088679105 -1.338696 -4.6283016 4.023016 -1.9243954 10.84068 5.1062593 -4.7365136 -6.8823514 -1.0525992 4.0688663 5.3747015 -2.3047326 0.29210216 -2.9816763 1.603521 1.743519 -4.8234687 4.3662324 3.4908547 0.34732652 -9.355912 -3.6462245 4.994165 -0.6407446 -7.6148286 2.7879622 0.029914483 2.9444258 5.979526 -1.8383509 -0.3987109 -0.2518951 -4.4740977 -1.7185856 6.9044 -1.5657641 -0.017537646 0.1263286 3.400672 -7.5175714 2.7900066 4.571184 1.0879344 0.63341737 0.3516157 -2.7407408 4.2953315 2.0165708 -2.3665884 6.495682 0.39502412 -4.2326117 5.4323573 1.5159833 -0.4846229 1.9523176 -2.6536689 -3.157054 5.875321 -9.990453 -6.5039916 -3.1946497 -4.2711186 -2.9601023 5.1057625 -2.355899 2.4848495 -2.1952422 5.0061526 8.07464 4.5873184 -2.658885 -1.9307423 1.7059872 -2.1988704 1.6107273 -2.295468 -6.9570913 -0.6827734 -6.045142 -6.726158 2.0838716 -1.7848232 -2.9563682 3.595938 1.2394348 -4.783049 -1.2510344 1.6667975 7.6907697 3.146687 1.6355042 -3.3717864 0.4738987 5.39606 -5.274247 -0.19746584 -6.4706635 -2.756061 -4.1811266 -5.8037114 3.9221616 -9.856428 -2.5458715 -1.0230659 0.17605688 2.036521 4.271648 3.5641227 -3.8408697 -1.2086644 10.709516 10.471304 -5.142408 4.274118 7.571713 -0.58844566 -2.0649574 -11.598434 -6.6869726 -5.0540657 8.622464 4.984909 -5.7416806 -1.2319955 0.040743224 9.037519 2.6578436 1.812939 1.1163123 9.810345 -1.1120905 0.4963944 -7.1719437 4.212754 -3.545659 2.1017148 6.012344 |
822,306 | N-methyl-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a tertiary amino compound, a member of piperidines and a member of toluenes. | 1.3225164 7.9956884 -5.1332874 -4.5369678 0.53244483 -4.081792 -9.327672 4.7656 -5.7240386 4.989018 7.057837 -8.216129 0.0015897155 12.887541 3.9182649 -3.4707243 4.7894263 0.7661487 -9.056342 5.975645 -6.030078 0.59687763 -3.4583616 -6.5179186 -1.5593795 -0.95284224 -2.0024207 9.606815 -1.6699895 -6.152934 0.94121075 2.4103348 1.3065188 6.4703536 3.5709288 2.295496 2.7714844 2.9022543 0.3785045 -3.4293354 -2.8249676 3.7139366 4.2430186 -3.3998451 -2.6507497 -1.6176465 9.862127 -6.261636 0.6017876 2.7469194 6.740931 -2.1392307 3.3375738 2.1361516 -2.6960356 0.08018884 -2.6234832 -4.877853 -7.3312745 -0.5564945 0.40661448 -0.60095805 -1.0740125 5.1888266 -3.1456532 1.6755996 -3.155221 0.122852266 -2.1784801 2.8794641 -2.0136619 1.1578534 -3.7913857 -0.74485606 -1.3134743 -1.0248644 -2.571228 9.4244795 8.366227 7.4120736 0.87429184 -4.134281 2.128567 2.27665 -1.3151712 -1.905951 3.672345 -3.0535138 9.567705 -5.8009515 -2.3759737 -8.6205435 -1.6173867 -0.37524444 -0.4852425 4.176979 -2.999721 -0.5086099 -5.245418 1.3448503 -3.6490095 -8.112766 -6.378938 -1.1031017 5.0234513 2.0793507 -0.19615375 -5.1501036 -1.6375227 3.797424 -4.5997806 -2.6114318 -4.8377824 -5.0402956 10.553984 -6.4257884 4.2164207 3.2672017 2.6286402 7.7171254 1.9240869 -1.2761998 -5.9641795 0.72640145 10.362076 -8.185105 8.838125 6.8359156 0.41853255 3.8202226 7.012585 0.8642758 -13.137281 3.3809543 8.661467 3.6420364 0.018171176 -4.4006863 1.9788398 5.8865147 -4.169164 -0.5144577 -0.9310842 4.731688 8.085981 -3.775403 -3.6489165 4.6753736 -8.790638 2.520288 8.9656925 -6.0015388 -13.40389 2.4669783 -3.2050383 -3.4120524 2.405469 1.4915199 2.3553512 -9.991636 -0.9360425 -2.0869455 -9.918527 -2.748812 2.1833234 -5.755283 12.470382 5.6162767 -1.4872286 -2.3566942 -0.9221976 -3.3636336 8.288724 0.019562922 3.5323908 -3.954304 2.0930388 0.901172 -5.917402 2.430317 8.018628 0.7588198 -3.684875 -1.3138651 5.371382 -1.4477733 -6.096286 5.257761 -3.4217162 0.5096084 11.21613 -2.4614315 -0.5977061 -3.739031 -4.1640043 -2.8643472 0.693321 -1.4390681 -0.38816026 1.3336403 7.096162 -9.205613 1.2017806 1.7160568 2.3285453 5.499352 1.7244276 -2.3020859 7.041521 5.246645 -0.83049816 8.80308 4.013131 5.9273844 6.9552827 4.6237516 0.19838452 2.8995426 -4.6282487 -2.0642805 4.6330314 -15.471875 -6.866753 -5.87882 -7.551219 -1.0139303 7.2871656 -6.517262 1.7100712 -2.838119 0.57184273 7.7356734 3.7012987 -3.819886 -0.77763116 2.9951246 -3.0221245 1.0737083 3.501568 -1.1268113 -0.2738484 -8.435921 -6.0212045 0.7004147 -5.1906953 -2.6467464 4.51766 2.4164279 -6.093157 1.0727197 3.5328584 5.413305 8.056627 0.3474738 -4.547299 2.8622062 5.425408 -5.2690673 0.92235124 -9.552459 -2.4232898 -0.8230014 -9.728894 5.8785496 -8.702969 -0.28939056 -4.4284554 -0.21148479 2.3697646 8.223753 0.41653886 -1.451473 0.634174 8.444006 13.56119 -8.583388 2.604532 3.3174605 -1.7805115 -3.951868 -8.609771 -8.119706 -4.093544 8.457841 1.6900896 -4.4723806 3.9727755 -1.9812424 4.1935153 -1.3353089 0.06317665 -0.7028822 9.750343 -4.194335 1.3992345 -7.8311234 1.9303656 2.7403347 -1.1383241 4.1196246 |
6,857,649 | (dioxido)hydroxidodioxidophosphate(.1-) is an inorganic radical anion, a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate acid of a (dioxido)trioxidophosphate(.2-). | 0.90551776 2.8082623 -0.049028486 0.1641161 -1.0313169 -1.5330245 1.5799481 1.9771417 0.80634934 0.9868825 2.2634869 -0.8713309 -0.14255962 0.77758634 0.1848477 -1.2603121 0.21786898 -0.48987523 -3.0386734 2.2756894 -2.6349256 -2.1773694 -2.3766403 -0.22036599 -2.7201138 0.29313508 -0.74850094 0.964384 -0.58227277 -1.7200699 -1.4249704 -0.11359746 0.748549 1.442159 2.3164663 0.7494142 0.5830722 0.8696931 0.4728577 -0.16541167 -1.8346171 0.7236356 -0.61204183 -1.3570325 -1.9624752 1.3442477 2.0129197 -0.91290784 -1.3385557 -1.1922927 3.1627297 -0.82914376 1.0432063 0.9994027 2.390507 0.029115126 -0.467232 -0.98704624 -2.057451 -0.8828751 0.8045354 -0.42362094 0.7986374 1.58904 -0.82404655 1.3611268 0.6365078 0.05631169 1.0388776 -0.26115525 0.28579184 1.4585199 -2.5318563 0.518817 -0.06375977 0.21953848 -2.4022849 0.6917423 0.30535343 0.65710235 -0.3523264 -1.678053 -0.39745447 -0.4332943 -0.75125265 -0.40512037 1.692223 0.85963917 1.6406635 -0.26663983 -0.6219329 -0.67346436 0.7009138 -0.28289536 -1.6292694 0.6689114 3.3667965 -1.2519641 0.8228018 0.035459604 2.154185 0.9450595 -1.6780132 -0.6399569 -0.8330354 -1.1460304 0.42312258 -0.44142726 1.0671993 2.0449743 -2.004874 -0.68947 -0.24368641 0.61470956 1.2459443 1.2477255 -0.5469278 -1.6164869 1.2399236 0.19089684 1.3737042 -0.26774424 -4.2174196 0.089026265 0.04167287 -1.9115863 2.2066238 2.0261002 0.040610477 1.5533823 1.2594253 0.14720619 -2.1894565 1.2505987 2.556138 0.20358083 3.023677 -0.6536789 2.5640137 1.0966936 0.82190114 0.54780036 -0.56528556 1.4055656 3.1063619 -1.7682675 -0.5991006 3.2500916 -0.90785146 0.21873116 2.2324305 0.41499352 -2.7665374 -0.88551396 -0.09874624 1.6401758 2.121173 1.9987001 1.2624441 -0.85478485 -0.5349511 0.852761 -2.7377398 0.4376303 0.7277281 -2.5358489 3.1074762 0.8452811 -2.6500888 0.26690406 1.4001844 1.6259294 1.214914 -0.49619406 -0.041809097 -0.7234602 2.9081852 0.7732348 2.1555214 0.04320315 -0.9214407 0.2383876 -1.4415102 -0.52706563 0.06887007 0.44977677 -0.07548821 0.21115981 0.611468 -0.43465924 1.4037586 2.7043915 1.4182422 -0.43914223 -0.67204857 0.8763135 1.7357966 -0.24985291 -1.4409962 -0.33428943 -2.2410972 -1.2342045 2.433484 2.3948412 1.3588508 0.89956623 -0.16565844 0.21771108 1.4799312 2.6288087 0.022240963 0.2505524 -0.30863196 0.24862607 0.18385461 -0.23702271 -0.8197616 1.8631557 2.6920142 1.1675735 -0.5528806 -1.7195387 -0.3574123 1.3511158 -1.179422 -1.884926 -0.4243426 -0.4816218 -0.43563533 -0.5545594 0.2846143 2.121528 -0.064328074 0.7943005 -0.23680604 -0.7542886 0.94228727 -0.84105176 -0.24408813 -0.30950046 0.69845265 -0.90809435 -0.8306659 -0.7666426 1.2555184 -0.6781577 -0.08423786 0.1486025 -0.11389822 -0.6977625 0.556783 -0.21687627 1.3086451 0.6716754 0.46378595 1.3509881 -0.5198128 -1.6184787 -0.22007057 0.15804145 -0.1018845 0.22924733 -0.29535234 -0.06836516 1.4070035 -1.1898769 0.3349504 -0.61493474 0.94422793 -0.9841962 -0.047699362 1.5497521 1.6206063 -1.5654253 2.1591692 0.7771952 0.6126777 -1.8957059 0.12131123 0.29156214 1.5147377 -2.019606 -2.3177514 0.06313346 1.7952789 -2.1051106 0.11520639 -0.46800095 0.012122124 0.19897223 1.4231403 -1.1982381 0.8475222 -1.36724 0.9306941 -0.2557227 -1.2925363 1.3227632 0.9624836 0.72890663 |
188,803 | Ac-Asp-Glu is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-). | -1.855786 3.489788 -0.63755494 -6.519149 -1.8334115 -8.345101 1.3871229 3.2622495 -1.9948591 0.8577976 1.8767273 -5.6336894 -0.17022096 -2.9395146 -1.0705485 -3.8735416 1.0127554 -1.5008767 -6.4242926 4.1064262 -4.668003 -6.272212 -2.2025445 -6.229746 -2.3753886 0.6736903 4.603415 3.4233289 -3.1929953 -7.037402 -0.9216624 -3.3562036 1.6173228 6.5908346 2.1039407 5.621959 -0.830851 5.1956224 1.6134312 8.44832 -2.7436175 2.2788582 -0.8873138 -0.7158696 -8.485159 0.52870697 -0.22410426 3.1244555 -2.4694998 6.27882 4.862711 2.3865275 1.4033706 5.5074573 5.522133 0.0067368 2.5811098 1.9711634 0.5962544 -2.0974472 1.4082574 -4.153511 5.687667 4.102338 -6.6579223 4.235814 5.0679235 1.9616587 1.8852768 0.7086769 2.6787677 4.8100357 -6.6022215 0.6304517 -3.5785477 -1.7823613 -5.3848953 -0.558612 1.0663676 4.181394 -7.338275 -5.8024077 -2.7622402 5.1776624 5.021061 -4.6009192 -1.6567042 4.5032606 4.013519 0.54873914 -1.0054998 1.3119497 -0.07524221 5.765413 -0.54148054 0.9926676 1.8046501 -2.2506306 -3.5440044 -0.08128147 2.3000782 0.5812658 -5.0028906 -5.3045144 -1.479463 -2.0717955 -5.044318 0.12384431 -0.7091106 5.4278617 -5.0188932 -2.4069362 -5.4350004 0.7224241 0.18077816 -2.6886632 2.0416381 5.7580566 1.4965103 5.5420327 1.9977506 0.26506045 -3.4190953 -2.3690662 2.8339875 -4.990536 8.808536 8.960295 -2.8487995 2.3410444 6.689095 2.1030076 -6.643967 5.9348054 5.792604 -1.305072 -2.1992614 -0.61615777 14.089407 0.71962506 -1.5894765 -2.1934094 0.8249007 6.291384 8.655538 -10.547462 -2.5724761 4.508345 -4.696176 0.72923565 1.3410861 -1.2675802 -5.9869847 2.6350093 0.32868177 0.3713462 7.9474826 3.9898913 8.200272 -2.3073757 -10.990677 0.8327631 -2.8432183 -4.925599 1.0145763 -6.398381 10.438135 4.043753 -5.7747054 1.3062686 0.057465807 4.864394 3.6344962 2.1171048 -0.806893 -1.9881375 11.830768 9.448624 -7.51274 -8.965199 4.7631907 -3.4351852 -6.0359554 4.563433 4.885329 3.4207726 -4.2332497 1.2419763 3.3543322 4.61929 7.772254 6.288577 3.1838856 -3.5268738 -2.0559287 1.3674929 4.819514 3.1518312 2.2686384 -1.8898067 -6.455416 -1.9221299 1.4227998 6.0379505 -2.0754533 -2.4209554 5.084551 2.7664933 4.2667003 4.442645 1.4665492 1.1725584 0.87290376 -2.8103032 4.8885407 1.389023 -7.2982373 -2.29668 5.4528465 0.73087364 -0.42542386 5.5553703 -5.764206 5.0123267 -7.8318896 1.1846346 -2.3568504 5.6373315 -5.5747476 4.1281457 0.6641804 1.3396606 -7.101927 -2.8246524 1.8168095 2.5080886 4.221288 0.056937214 -4.00045 -0.046238303 3.0465477 1.4748055 -1.5462632 -0.92137706 2.4243276 -5.035204 -0.26886007 -0.7160698 -4.9809437 0.7713701 7.7355566 2.6057537 -1.993504 3.3750124 -2.6685724 -0.5361572 7.6523333 -2.6466389 1.2698518 -1.4863648 1.5615572 -6.8950834 -0.89894116 -0.7077241 -0.2878523 1.4245651 3.2725096 1.6306752 5.1613393 -4.8403225 -2.2562413 1.1662122 4.731911 6.022522 5.28781 0.2861709 -2.8996902 -0.5296749 -2.7895598 -0.94148874 -6.350855 2.4446445 2.8092093 0.9720758 5.090014 -1.3040946 0.9510693 0.595015 4.1787887 -1.1646649 10.211154 -3.2667058 5.518674 -3.760918 -2.076722 -7.036682 0.6972405 -0.9457247 6.92102 3.3190408 |
17,358 | Sulfur hexafluoride is a sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has a role as an ultrasound contrast agent and a member of greenhouse gas. | -0.24328768 1.8640704 -1.632836 1.9539158 0.24584466 1.1983185 -2.862789 -1.190959 -0.6324785 0.8965357 1.6948563 0.042445406 -1.5372087 2.7923534 -2.0404408 0.3559516 2.4392543 -2.5392263 -3.0091658 3.8339772 -5.3549714 0.4088514 0.6887635 0.08816446 -3.661457 0.3743607 0.12043142 0.31137952 3.0193496 -0.39330715 -2.5608113 1.7182986 1.6148561 4.2550926 -0.24520922 -0.9135098 4.898216 0.33877835 -0.5202377 -2.1544757 -1.487764 -0.110466614 0.55063176 -0.96156 -2.9050064 -0.69473165 1.0486807 -2.1234252 -0.04188007 -1.9874327 1.6795042 2.5043728 0.6390275 -0.77018344 -0.55160064 2.5996242 1.147151 -2.5470552 -1.0122155 -1.4471073 2.699255 0.6943214 0.52671456 -0.24732475 0.34756613 1.1551933 1.2397523 0.05959969 2.3984823 1.0855013 -2.534267 2.7753928 -0.42650706 0.25933307 -1.5364492 -2.2319796 2.1840007 1.1102536 2.6574066 -1.1313424 2.8915198 -0.70250165 -0.8988266 0.11115606 1.4808676 -3.6791792 1.2660064 1.1942368 4.605688 -0.17546056 -3.406117 -5.096582 1.5943267 -0.9936316 -1.1584257 0.8105881 3.2610092 -1.8733311 -1.5385852 2.1048117 3.1929417 -0.39265117 1.329324 -0.53953165 -1.6668714 2.5150719 0.4873797 2.9782577 -0.66060793 3.1254425 -2.4604847 1.6823881 1.8179277 -0.92811054 -2.1551073 -1.3335524 -3.7276988 0.3251761 0.14115725 -0.24044213 2.2447782 -2.5055246 -2.6543097 -0.2894598 -1.2497635 -1.1768452 2.530534 2.3889897 0.44727445 1.5906279 2.4473712 -2.0935662 -4.1532817 1.157087 3.2704625 1.6245409 0.98711133 -1.836637 -0.2144714 -1.208174 0.60649896 3.589988 2.1733022 2.933269 2.533274 -4.594278 -2.6999092 2.4570973 -0.56446826 0.47587892 -0.9475946 -3.4413023 0.31644621 2.732557 -1.7920917 -0.7150665 3.0353916 3.7972474 -1.0014913 -0.52886534 1.0338322 -0.87505776 0.39895746 1.5078951 -2.4304254 -2.4503126 4.263679 -1.985598 -1.8593258 0.5554116 -1.7088796 -1.1127942 4.0333753 0.6560392 3.2880366 -3.6397123 4.1422615 -0.8554874 0.038401574 0.8276186 2.5377347 2.9561787 -0.9050826 -1.6247472 3.4908264 1.9402388 -4.8881626 1.0448568 3.7676826 2.02051 5.19074 2.893557 -0.528613 -4.817009 1.4731681 -1.8768972 2.9278643 -0.7825007 -1.1375972 3.5319295 1.4908303 1.4368901 0.5608363 0.6132123 -0.015083566 0.32425672 -2.4952433 -0.6235211 2.3196168 1.9860197 -2.1021397 2.6183238 1.4498705 1.5233082 4.2972608 1.45747 -2.801872 2.9328752 -3.9354546 0.27638954 2.2866218 -3.420686 -0.8905589 -3.1120086 -2.0827656 -1.5176257 -0.6336558 0.1921593 2.423464 1.4342145 2.8878584 6.5476065 1.6427726 -1.4070138 1.083761 2.1940584 -2.383912 3.1079862 0.5849826 -1.5323871 0.39226127 -0.588761 -1.3888717 4.8692675 -1.759211 -0.959803 2.4584095 1.8199097 -4.6740427 -1.8635725 -0.28667837 2.4041119 5.139628 1.1587611 -2.8424037 1.4553459 0.8063626 -1.5208558 1.6038194 -1.09925 -2.0600295 1.3174106 -0.7173153 1.0295182 -1.605911 -2.9149883 0.5305761 -1.0626161 0.5788625 -1.349747 1.8215287 0.5641135 1.2991112 -0.11057252 5.975962 -2.8140106 0.53853893 0.71787834 -0.22940823 -1.687002 -2.779175 0.82132554 -3.245545 2.945909 1.9428672 -0.13959453 -2.6938334 -1.8036815 -1.5617405 2.0442119 2.419641 0.71305317 2.4687643 -0.7932161 1.6169167 -3.2253938 0.029508729 4.3883038 0.95273435 1.5826339 |
11,762,505 | 4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosin is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a member of rotenones and a tertiary alpha-hydroxy ketone. It derives from a tephrosin. | -3.8423498 2.9910188 -2.734016 -2.5124788 -4.2094183 -10.817457 -6.905397 -1.7122484 4.3315535 2.6375723 10.8635 -11.234906 -1.6475551 17.425428 9.22765 -0.16732945 10.651917 -0.3059937 -19.275091 7.1631746 0.22212246 -12.177777 -1.6175681 -2.4323864 -4.1577263 -0.023025587 -2.6067133 15.542023 -0.42251745 -5.5556984 5.17895 -4.677867 5.2654724 9.238391 5.881288 2.7599373 -1.943715 5.919299 -1.6222736 -6.534248 -4.3613076 6.26742 1.7083113 -11.4398155 4.734105 -9.526458 6.7641773 -6.3669124 3.404452 9.339497 7.711458 -7.0836806 7.457647 4.668669 1.7195969 8.094113 -9.7713585 0.63814753 -5.178833 -3.5704002 1.3004111 -5.5071745 -6.8933115 11.590817 -1.2481997 -7.7283792 6.7421765 6.4195 0.51280093 2.3914695 -0.34359384 -3.256853 -3.6452432 2.3554916 1.4525788 -4.738976 -10.47901 17.275698 9.961828 10.403005 -1.1070241 -4.587794 -0.48673037 3.2683322 2.1117003 -4.491904 -1.1994855 -7.836561 16.038239 -5.1209435 -1.3386232 -3.439631 -1.035903 -1.2506951 1.0249968 5.5183473 3.7381303 4.487676 -2.7922697 -2.9478974 2.72241 -13.955306 -11.771008 -2.1714804 8.483562 6.6782627 0.21931598 -10.730127 1.2569445 3.4766977 -6.1087036 1.2609062 -2.3839626 -2.2099807 14.231711 -4.789349 -0.2485223 -2.489826 5.5700994 8.796711 6.5133066 1.8133044 -5.0159955 -0.3728773 10.809376 -16.209404 10.4349 5.2444882 -8.9913225 7.029493 1.056047 1.6938785 -12.613939 3.6339762 17.352604 9.183296 1.991211 0.12628561 7.7760615 13.219626 -5.51252 -2.370837 -4.696376 1.9614999 10.225274 -10.246239 -5.6962357 2.5289474 -9.874241 -0.50286907 5.5869637 -1.7696875 -18.827393 5.4859486 -1.9336295 4.242775 9.996702 1.983221 3.240828 -9.795521 -8.085366 1.1176339 -1.7536108 -4.755201 7.513116 -2.922243 17.971865 9.382371 -9.269467 -7.755709 3.3284144 8.53627 6.908358 -2.7137032 -1.6471814 -2.4424353 4.333593 6.499433 -4.167034 4.883316 -2.055382 -0.2560138 -12.863262 -5.449612 4.64716 -3.0032516 -8.555034 5.805064 3.0862808 2.6976936 3.1722279 -0.73459846 0.95946515 0.9627869 -2.0836723 -0.83249503 8.152566 -5.6900115 1.2083286 1.194332 3.8381493 -5.2655487 3.2800734 9.737973 2.0159214 -0.5001201 0.2950749 -2.4264185 5.1414495 5.0755606 -1.6489449 4.643963 -2.359769 -8.376701 3.1336632 2.174802 0.97614956 6.3429804 -0.15774342 -1.0714077 6.9815116 -11.965341 -5.909269 1.2136273 -5.911084 -7.2094173 4.747572 -2.8196523 4.04816 -2.6861026 7.794873 9.842624 4.4558077 -2.9542947 -2.0288472 0.7918659 -1.2246665 1.4432844 -5.5930843 -7.766076 -1.2454852 -6.3505793 -9.770947 1.1645874 1.2787269 -3.4679549 2.9563153 0.09728935 -4.7765317 -4.440016 2.1263163 7.2916627 3.331748 3.688431 -2.8039389 2.6744862 2.7351832 -6.715099 0.86639154 -4.8762274 -4.765549 -7.5911617 -5.4373617 4.2161164 -7.0970473 -0.5570736 -0.8615382 1.7277094 1.4006062 3.2309434 5.0708594 -8.556549 -0.012573756 12.401298 13.005609 -1.9116261 4.8543954 8.626135 1.4975331 -1.3537055 -16.742367 -6.471436 -8.371956 11.015564 8.099991 -7.955827 -1.9298997 -0.100501195 12.093469 2.0840693 1.9454608 -1.4321755 16.39624 -2.2357023 0.99777913 -11.377631 2.2859554 -4.7489123 4.8535676 10.813753 |
24,891,645 | N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether. | -3.930251 8.71002 -3.8577805 -7.090275 5.41517 -8.572693 -11.296919 6.217881 -5.518254 5.0070066 8.702117 -9.022954 2.4030883 8.867531 6.6331997 -3.4173806 1.5544685 1.8701532 -12.264777 6.3699217 -8.73241 -2.468816 -0.97306824 -10.391069 -1.089473 0.5119302 -0.93280876 10.265228 -4.88739 -7.036787 0.22772259 -0.68524206 4.562694 6.680682 -0.20330921 7.272034 3.956497 5.2734075 1.4353577 0.46807078 -3.5961487 4.577109 1.3886685 -4.172126 -3.4253438 -5.4404263 11.927858 -6.424 -1.8186636 5.979666 9.45864 0.6090665 6.678303 4.4854426 -0.646793 -2.210775 -2.9557486 -4.9682174 -7.184633 -1.475713 -0.3859954 -1.4072205 0.5348691 2.2546318 -1.9872751 1.1247866 -0.8113162 -0.9205549 -1.6987329 4.5282974 -0.03301944 2.4847467 -4.2164636 2.045052 -4.735579 2.707583 -7.9944596 7.315201 7.9877305 9.628594 1.6477287 -4.896222 3.2115011 -0.24039188 -2.8051903 -0.9180997 0.5321735 -2.220742 11.480865 -4.2718034 -6.0103273 -9.0924835 -0.8748668 2.0173447 2.2133617 0.43233627 0.70255035 -1.2754347 -7.287756 1.5637435 -4.635687 -3.8529272 -6.365259 -4.279675 4.4408603 0.6084666 0.08868979 -7.7858634 0.7301373 7.007167 -7.2963166 -5.6614766 -7.539678 -4.383021 10.279049 -5.8846807 6.1570163 4.8599505 2.0439568 9.17901 4.2024245 -3.8019419 -8.500841 -1.6250545 13.008093 -8.613541 11.617762 7.8978243 -0.16084027 3.634412 8.393549 1.9183805 -10.560403 4.2056036 9.413121 4.568603 -4.7850895 -8.294724 5.233373 8.360223 -1.6933241 -1.45243 -0.68199897 6.211443 11.21897 -11.580089 -3.0449572 4.0594726 -12.785337 2.811819 14.013157 -5.378844 -14.010647 2.954233 -3.7631922 -1.9248543 4.813473 1.1507146 3.8007064 -11.942761 -1.3594878 -2.6085825 -8.168714 -4.168524 9.926122 -6.9267282 13.290194 5.1598406 -4.950834 -3.5392122 -0.10332979 -4.5744286 9.739935 -2.1903667 5.053642 -6.337249 5.289333 -0.43541688 -6.984843 -1.6582441 9.959551 -1.2892253 -4.7338867 -1.705782 8.078864 1.6996669 -8.736631 4.9087124 -3.4600484 0.25659692 14.61257 -3.6570222 -2.2258072 -2.809055 -6.9892726 -4.5039206 1.9248922 -0.6415539 0.40177566 -3.5369205 2.2086182 -13.659114 2.005547 5.2310367 -1.1492351 5.417884 0.063579604 0.15011357 11.494764 6.2740774 -2.8816695 10.838131 5.6923285 4.96525 6.763997 5.9853816 -4.3654137 5.681159 -2.457146 -3.1408806 5.040562 -14.3421335 -12.76345 -4.2478547 -10.038056 2.7434168 10.681215 -5.128451 3.7131648 -4.7711306 -2.5827746 12.985421 1.1551982 -7.6986866 -2.6511588 3.9930017 -1.3759604 1.2639383 3.5174785 0.8811367 2.5442286 -6.9640007 -5.3611565 -0.86314845 -0.12018371 -3.4462647 8.794713 0.01589334 -6.504768 3.2754729 4.17127 6.5783067 10.005813 -1.5173378 -8.649004 1.2003484 6.7074556 -6.404042 0.2632806 -9.78241 -1.8773345 -3.748518 -8.358913 6.934429 -7.895383 -0.68706226 -4.3917837 2.39059 2.1181831 5.6513214 1.853164 -0.8929493 4.6187906 10.593188 17.494503 -8.5847 4.922292 4.69687 1.0280858 1.5046322 -8.297052 -10.32621 -4.264354 10.862539 6.679032 -4.175851 6.312336 -2.7122877 4.6483197 -4.666856 4.622804 2.1147077 8.082481 -4.446063 3.1385634 -6.3641853 2.0190177 2.930855 0.7074595 5.778613 |
5,281,814 | Wighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone. | -2.0523336 2.9112668 -3.1294165 -4.755694 -0.899157 -8.135054 -6.2275 4.1241555 -1.368613 2.8877969 7.720609 -8.548349 1.8228629 11.522604 7.6160035 -2.29101 6.460018 -0.22528327 -13.468263 1.9616787 -3.22209 -7.2996273 -1.1472691 -8.013048 2.109247 -2.660104 0.3894705 10.671735 -3.8191178 -3.0047295 -1.462233 -0.077325985 4.66705 2.0025835 2.4581969 4.819428 1.1646887 2.172362 1.1945801 -2.2569811 1.1593559 0.932641 0.10708755 -9.055584 1.1569138 -2.102337 8.426161 -4.144245 1.3105322 8.113177 7.385604 -0.5898186 4.7961 6.5621243 -1.091032 1.8240443 -7.400101 -6.782896 -4.329416 -2.0647054 -1.2667094 -2.947279 -1.6731765 2.8198628 -2.901183 1.4820459 1.9122024 1.6022612 -0.40417403 5.81197 3.8486505 -0.7632422 -2.6703453 1.354112 -2.85455 -4.5037293 -8.00239 10.404263 8.966457 5.981235 0.12838283 -4.73645 -0.33213878 0.26039064 0.9309568 -0.70470315 0.46495864 -3.3933477 9.461956 -3.9297624 -2.1142008 -6.9934273 1.0421112 -0.12007104 1.8241546 1.2037513 2.5043585 0.5418612 -4.9793086 -0.3946758 -1.0255355 -8.350442 -9.311634 -3.300022 5.987618 2.503187 -0.33846396 -4.4308696 3.246049 -2.400198 -4.8964834 -1.6946187 -4.9929075 -1.7743825 6.7407084 -6.598609 1.2530265 -0.9552719 3.601292 10.580221 4.82504 0.33813912 -2.507919 -1.7069052 8.011671 -8.380009 5.837801 6.7244463 -4.1032763 3.3399227 4.4442115 1.8783505 -9.280859 2.1604824 11.742646 4.879934 -2.6672738 -3.436772 6.682527 10.032511 -4.880808 -2.7875724 -2.711322 7.4399157 10.594468 -10.815547 -1.0489525 0.11871823 -9.510738 0.87607574 7.8473954 -3.6051698 -17.148285 4.143211 -2.561506 0.8623841 6.576801 3.5401144 2.1841204 -9.8056 -4.746301 1.5890429 -1.6104039 -6.0679727 8.793723 -3.0863504 10.987961 5.982469 -3.4757295 -4.527347 0.23934197 4.0103126 6.6363297 -1.2309439 -0.37727118 -2.2669234 6.338266 2.6294553 -5.232362 2.5454054 5.615892 -2.4421277 -10.909482 -4.134894 5.0133767 -1.7794155 -6.6582885 3.4309316 -1.0079781 1.2489357 6.1014404 0.66004235 1.690778 0.23338464 -6.3565965 -1.2609812 5.853809 -2.032599 -1.9835812 -0.83707416 1.5148106 -9.8974085 2.4851353 4.2778664 -1.1907349 0.11095393 0.05799845 -3.6101367 6.0980577 1.6539979 -3.5254447 7.5884295 0.89789 -1.740933 5.1870155 1.5048752 0.27359888 3.536221 -0.79345304 -4.3372726 1.3186741 -6.666799 -7.0303426 -1.4681811 -7.6035614 0.6702292 7.7814693 -2.8862479 2.3234706 -4.932492 3.6281724 8.737705 2.3408227 -3.3267617 -3.8064005 -0.5177264 -3.051776 -0.17631336 -0.16526967 -4.7543035 0.46707466 -5.1726236 -5.5026164 -0.52437437 1.0545841 -1.5483723 3.8325927 0.21563561 -3.619814 3.2739735 1.7488111 5.8643475 2.8188908 0.23078169 -3.7124836 -2.1942656 3.7176433 -7.12026 1.1815264 -7.0721154 -1.2570496 -7.634067 -6.396204 5.73688 -8.744394 2.0462954 -0.3559894 2.5951283 1.2566025 5.720597 3.1540885 -2.763929 0.36636204 11.801782 9.701949 -1.61632 4.1798186 6.375545 2.6630204 -0.6108323 -11.605358 -4.510355 -6.605482 6.6964355 5.6029124 -6.3789134 3.1293554 0.18915239 10.276731 3.3271701 2.255705 2.2681189 8.621569 -0.82598597 1.4008415 -6.2488794 3.313716 -1.1330699 2.2527075 4.402216 |
53,481,705 | 1-[(9Z)-hexadecenyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid. | 6.6741104 10.422311 4.6458735 -11.842216 6.6339293 -8.5463505 -5.7711377 9.008853 -9.641634 8.326213 15.670461 -13.14921 4.6161485 1.1744702 -0.596866 -8.973024 -1.0178862 11.094785 -21.64981 0.7358594 -8.373409 -7.853501 -0.6578187 -20.47712 -9.577494 13.510614 -0.65149766 20.95118 -11.340396 -12.907126 0.51189023 -9.221935 -4.270194 10.195336 17.646156 12.255181 -6.6129255 27.407114 -3.6521065 10.074688 -4.3631334 -15.67317 -4.4482203 -7.0670195 -20.182285 3.2083862 0.7689589 2.7113492 -1.4640036 7.375018 16.100073 4.417116 13.745328 6.900407 10.640716 -15.261476 0.9556742 -2.4563496 -2.19626 -9.443816 -1.2796253 -19.308735 3.2457151 23.312288 9.754741 2.9826984 1.2302336 -5.245007 10.378404 -7.599593 0.64947104 -0.7457458 -10.383231 10.952784 -2.545766 5.2093916 -7.770156 12.790915 4.998988 5.4501214 -10.827326 -1.188641 0.8541627 11.960519 1.4985051 -0.7451555 7.9562936 6.595632 24.89793 -11.300476 1.5199479 9.636224 14.289538 -4.974208 -3.7743006 -0.2944503 6.8660364 -0.7824853 12.076514 12.932934 10.890717 8.682768 -8.025801 -1.6385193 -19.035538 8.305736 3.6496649 -3.364064 9.214428 20.383173 -12.533666 6.320255 -20.107178 -3.7058263 5.399377 5.8003616 -6.826241 6.8266044 11.422814 16.631441 25.058979 3.793177 -10.631589 0.59209406 9.935734 -37.60892 19.592014 25.12289 0.13518935 17.722357 21.362427 -14.856678 -9.338524 9.012896 14.721194 -2.6006591 8.87471 4.5831366 26.333652 3.6495936 -12.132001 2.9740696 1.1390605 7.858927 22.461002 -28.89042 -5.70427 23.40841 -18.389885 1.2267373 5.766964 0.5911143 -18.054811 4.143782 -9.2494135 8.691498 7.9518824 21.423428 30.086664 -3.5973759 -18.937263 8.2636385 -12.184925 -13.689167 17.528677 -0.41787383 9.151625 19.20427 -10.359168 15.02155 12.4862995 19.34331 -1.1260788 2.9669607 -4.216399 -1.4525276 29.930214 8.067864 -18.506786 -21.482086 1.7350259 4.9178805 -9.26066 -3.3821492 13.424883 8.407855 -6.221894 2.294563 8.167102 13.938093 6.403291 27.059269 -3.4074035 -3.1938043 0.4107921 2.566954 3.2597404 11.530044 7.6085525 4.4092584 -13.179198 -1.3649976 6.3695016 5.0003214 7.484814 -9.257433 0.7373307 -2.1250677 2.7815514 2.9715788 -10.4567175 -1.9037982 7.2695193 -16.867777 -1.93735 -1.3664181 -7.850137 -0.7168153 19.471598 -6.0625362 -6.5716166 13.013735 -10.601281 7.4185967 -32.720634 1.4565042 -11.523489 -1.2663598 -7.7530546 10.8226 5.624071 6.788495 -8.045962 -11.138622 4.801222 0.9149344 22.661695 -2.369409 -11.217312 -1.8083911 -1.5504425 -2.6594036 6.970318 -7.287301 6.8631706 6.4533305 2.3383365 -2.5556247 -5.523411 16.357347 9.354158 1.454705 1.45667 2.1148896 3.801455 -4.7955728 11.803418 -14.297481 -12.140525 -8.981282 6.524545 -10.014618 -2.2830255 -10.009146 15.781298 0.15528691 3.098607 -10.513925 13.856018 -6.7405243 -9.987056 -5.1419578 5.592677 2.5131714 5.2255664 23.758 -5.5329 -9.930737 13.640089 -8.121107 -6.37742 -1.9473443 -9.438702 -2.9784923 16.34135 8.355775 5.385972 -6.4727526 10.841076 9.492585 14.795306 6.533733 11.589499 -3.893034 11.663508 -11.990194 3.591303 5.233039 6.0915728 10.026158 |
9,799,888 | N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic amine and a secondary amino compound. | 0.35539708 9.520775 -2.912295 -6.7291737 3.8264732 -7.706397 -12.201912 4.202376 -8.029227 4.3493004 8.50017 -9.444134 3.0767846 8.6510515 3.718859 -3.3628852 -0.45649955 1.888347 -10.432209 4.5275807 -7.923788 -0.5744746 -1.2243935 -7.766676 -2.3257806 -0.13740087 -1.7171814 7.673861 -2.5419652 -6.876098 1.0483927 -0.99722713 1.4412451 4.8170357 2.275991 4.406123 3.039457 3.0991852 1.067271 -0.5757667 -3.905898 1.3763357 2.1182542 -2.415255 -4.7890453 -2.5659995 8.902443 -4.965743 -1.4891453 3.1623182 8.055439 1.725761 4.7044716 3.7886958 -2.6417131 -1.6830966 -1.1205868 -4.6608696 -7.38309 -2.2625968 -0.8786512 -3.4970238 2.4805064 5.904466 -1.6814454 2.282749 -0.978105 -0.83394563 -2.0828047 2.9909585 -2.3096397 3.1430168 -4.254537 -0.6337435 -3.934122 1.8628814 -5.3174777 6.861983 7.218137 7.358819 2.1509418 -2.1996493 3.5451846 3.792665 -3.0777364 -1.2649283 4.5056977 -1.2325414 11.5359745 -3.8319798 -3.5333314 -8.9781275 -1.52654 0.91254383 0.88214904 4.5874114 -0.6019273 0.7335595 -6.8745613 1.6873293 -2.1741717 -4.1857777 -6.0421047 -2.9467626 3.220335 0.2293026 0.10600023 -3.3608701 -0.44613326 5.919719 -5.3449802 -6.2904634 -8.127007 -5.74474 7.76263 -4.5404673 5.5394235 5.7478957 2.6187055 8.4406395 4.748109 -3.6993062 -8.615893 -0.17609854 11.666649 -7.424118 10.587798 8.558997 1.9509871 2.300963 7.408946 1.0353726 -10.596381 4.67047 8.70186 1.4865614 -2.7046256 -7.410869 3.8869655 3.9668367 -1.8506488 -0.693256 1.5684507 5.0817313 11.218615 -9.246455 -1.992257 5.3162055 -9.769825 2.2713563 9.293108 -5.2377806 -13.705771 2.6321428 -1.8461566 -3.8350725 3.7705355 2.3360705 2.8986955 -10.337926 0.84414196 -1.5021174 -9.426534 -4.541379 4.8124223 -5.4503565 13.935314 4.943304 -2.1486213 -2.9413958 -1.4308223 -2.469531 8.772789 -0.93500364 4.2203436 -4.635724 5.422653 -0.93928593 -6.9997454 -2.2762473 8.351067 0.0436042 -3.569511 -2.1207051 9.333039 0.6562389 -7.45532 3.7206948 -2.4701326 -0.460356 13.633003 -1.717253 -3.032881 -4.670159 -3.6291978 -4.883489 0.99163455 -1.3991072 -1.0797644 -2.4151978 5.9445148 -10.842261 2.9265966 3.3373938 1.0117123 3.5387197 1.2012415 -3.1021037 10.652608 4.3945856 -0.83503217 8.721373 5.8368974 8.0991535 5.4976397 6.404346 -2.3662815 4.5469728 -3.1174564 -3.4882724 4.352454 -14.738483 -9.035963 -4.763048 -11.247234 1.5074482 7.6589603 -5.494875 1.5927949 -2.5587118 -0.19938846 10.20576 1.9720651 -5.0734487 0.30574393 2.3964324 -1.4538808 1.5237653 2.508065 -0.27612036 1.0715898 -7.1216 -2.444597 -0.6981807 0.020858383 -0.52956545 4.524241 -0.5422968 -6.881819 3.0605311 2.6845381 8.049337 7.5586004 -1.4095361 -6.3614197 0.4098091 4.2178507 -4.0936546 0.04145655 -8.686553 -1.6641433 -1.1528151 -6.4364853 5.0966725 -5.3724966 -0.45297968 -3.8261108 2.5135636 3.1065378 6.139509 2.6287174 -1.7401404 1.5398712 6.3103657 14.14535 -7.7225556 4.84415 4.847832 0.76219267 -0.09330709 -5.6461744 -7.6343617 -3.3757586 10.55911 4.7295 -1.0937189 4.989038 -2.747188 2.512644 -3.418083 5.3335695 2.6385117 6.663757 -5.5781274 1.3307157 -7.049275 -0.12510519 4.0569477 -1.2017815 2.0384543 |
10,017,318 | Angelitriol is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol. | -2.367969 2.488198 0.10856892 -1.5860602 -4.091423 -6.3121862 -5.3276215 1.7642286 -1.149727 2.8062053 7.2735486 -6.611099 0.623749 10.127991 4.314366 -0.83027244 5.4980674 0.5431117 -12.659857 4.108139 -5.2735987 -5.059076 1.460468 -6.316503 -2.9861207 -0.47599494 -0.52491605 10.025326 -3.3910985 -3.0715938 1.1739899 -2.1515474 3.705863 5.8282948 1.866124 5.774891 2.364749 1.8038766 -1.331084 1.1034102 -1.2067926 1.6850507 -0.71780014 -6.696059 0.8415759 -2.7109537 7.493902 -3.0362601 0.35731488 5.511792 5.9131694 -0.18318525 4.096299 2.1508017 0.6310092 3.2536302 -1.4683044 -2.0190945 -2.352487 -2.1227064 -0.9060779 -4.438863 0.71458805 5.0587234 -0.14505333 -2.5442402 3.4035223 1.419337 0.8668446 1.8941813 0.8091192 3.1764295 -2.0104973 2.91492 -1.5155132 -0.26880074 -5.8072095 7.5321136 5.938171 6.0631313 -0.5819636 -2.3370812 2.408322 0.8785923 1.4798816 -3.2805212 1.5190059 -0.59344846 9.349898 -2.0160842 -2.314799 -6.604811 0.26821896 0.7723692 2.4450185 4.2664814 1.4756327 3.1539195 -2.1662438 1.0187043 -0.91346085 -3.9377537 -3.3613276 -3.379958 2.452191 0.7231252 -2.5681021 -0.7655324 3.3858256 2.5571444 -5.0818176 -4.9394927 -4.7795067 -2.3684723 4.743121 -1.7138804 -1.0568522 0.8443499 2.1908357 4.6393204 2.5214846 0.38895047 -3.7642999 -1.8288662 4.202453 -6.885553 5.301029 7.4001145 -3.7066486 4.167972 3.1752996 0.90869015 -7.1584644 0.8143449 7.4798293 1.8103373 -2.227954 -0.7769827 3.760356 4.474804 -5.4452925 -2.365121 -0.81177557 5.0944843 9.360109 -8.860595 -1.718967 1.680316 -5.356599 1.2142123 4.8918962 -3.428496 -12.470218 4.383859 -1.4801499 2.0823011 3.132373 1.85653 2.5189464 -6.0143933 -1.2277181 0.8621579 -2.954596 -4.835287 4.987549 -0.7886106 8.812844 5.121462 -2.3923023 -2.9075043 1.4501579 4.739282 3.6292362 -2.1468952 1.2560819 -2.3298929 6.953189 4.332812 -4.910168 -0.0819526 4.5909915 -2.6487708 -6.619088 -0.29784495 3.2400558 -0.4730359 -4.280645 3.0945742 1.0002509 1.4715375 3.8140311 -0.12340399 1.0854057 -1.8639822 -0.3210802 1.3270288 2.451595 -2.7166252 -1.4166024 -1.0163256 1.9366295 -3.4463682 2.8720737 2.110442 -0.28044006 1.7147956 -1.9302921 -2.2326047 5.0742035 1.570252 2.1679764 3.9863176 -0.08677384 1.8328173 2.2441437 3.3966484 -1.6044021 5.130667 0.47124007 -0.99981767 3.3557491 -7.160819 -3.9234607 -1.7448418 -7.110648 -1.9940954 4.3246255 0.04923144 1.463672 -2.0300841 3.414328 9.417547 1.8024452 -1.7521657 -0.6610317 -1.8243573 -0.5182628 1.9394892 -0.77832603 -3.4032433 0.63588965 -2.7532759 -1.8705093 -1.6165437 3.1717203 0.94224846 1.2504513 -0.24795493 -5.2235026 1.629523 2.4777052 6.7226543 5.3889227 1.815084 -4.8180223 -1.1368315 1.9762683 -2.902594 0.6214426 -2.585071 -0.54750276 -1.5626178 -3.05565 3.6402376 -4.607791 0.3055379 0.029838905 -0.68900454 2.805029 2.6554425 3.5143645 -3.9319417 -1.6196866 5.4699655 11.189828 -1.2233152 1.0831722 3.718838 0.7099411 -0.5919511 -8.508303 -3.9515262 -6.6653714 6.5411816 6.299849 -2.7146628 -0.11317527 -0.35630304 7.2594986 1.9647716 3.0830965 1.0504603 9.653444 -6.4736032 0.21688125 -6.1922975 -1.502362 1.837538 2.6239727 3.2912855 |
443,023 | (+)-syringaresinol is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol. | -3.830154 3.606443 -1.416855 -1.2316934 -2.0378685 -9.998163 -8.917037 -3.653201 1.5316641 4.3931394 11.37411 -10.19768 0.016658664 17.897007 9.069452 3.7089612 7.614355 -0.77986586 -17.113857 10.591493 -2.6532753 -5.86883 -0.5157268 -7.1449914 -4.7574544 0.6702501 -2.6668282 15.463564 -0.27730563 -0.509303 7.739132 -2.5879133 6.736108 8.17104 4.366119 2.1198463 -0.9951286 3.9393883 -1.914568 -5.5104876 -4.1174927 5.9769626 -2.7534618 -7.7210746 6.8807206 -12.081483 9.627768 -8.747404 2.6898398 10.712417 7.684824 -6.986425 6.577361 3.5229006 3.0859013 4.330062 -6.790677 -0.4084642 -5.874351 -2.9823043 -4.5357056 -5.71612 -6.5119295 9.450214 2.1131027 -9.198047 4.837015 2.5546336 3.0879807 1.7410735 0.9003366 -0.5568712 -0.23493566 3.5654297 -0.33611304 -5.177664 -13.273347 15.2572365 10.194122 7.3060637 -2.3386996 -6.3877044 -1.6749167 -1.0910698 1.9915704 -4.261521 -3.957796 -6.795497 16.649277 -5.123403 -2.7901254 -6.3175793 1.3419065 -0.16964601 0.5521148 3.9478123 3.6552813 -0.08365412 -0.34401894 -2.5416684 2.7698472 -12.441246 -10.911556 -3.7089229 8.349329 5.5732102 -1.4751322 -11.539698 2.913542 2.518805 -6.067687 -1.1675639 -3.2881985 -0.6176704 13.406402 -5.071497 -0.6835437 -0.58871186 3.9687724 4.4159207 7.595707 1.9997792 -4.690778 -2.677943 11.696292 -15.239574 10.476332 7.0776954 -10.364441 4.8868747 0.5169357 1.2424648 -11.935743 2.9590738 12.744871 7.4492483 2.24624 -1.4750769 5.935891 10.972069 -5.358679 -1.7220318 -3.1782634 4.0525 9.57788 -10.115856 -2.1460114 2.7117057 -9.094649 3.5008073 7.238072 -2.0012765 -15.622719 4.0070066 -2.0956314 7.171628 10.818186 1.0181518 3.8201041 -9.542821 -10.919085 -0.50985855 -2.670434 -3.697041 9.5514965 -4.878518 13.695189 9.448881 -5.625735 -5.9742694 2.5144885 3.7367327 7.3544664 -3.693061 2.6180475 -2.1310046 4.8936367 6.6519313 -6.378594 3.252237 0.547083 1.0341617 -11.401098 -5.388213 6.846292 -3.7682004 -2.4309351 -0.11825896 2.24178 2.4844897 1.2029629 -2.6802735 3.7737055 1.2061123 -5.285395 1.3207445 3.797808 -5.290637 1.6481926 -1.0036451 5.26311 -3.4453783 5.630171 7.9485188 4.0619106 -0.30810884 -3.2878702 -0.638997 3.483174 5.1066365 -3.4537997 1.8192601 -2.384554 -5.736891 2.353436 3.6261692 2.9236717 5.683978 -0.15952405 -3.740178 7.373126 -11.513888 -6.7239633 2.3629556 -5.893791 -5.5821147 6.0105004 -2.0260577 -0.69245493 -5.005465 5.2579637 9.841068 1.1943963 -0.9238997 -1.968894 2.38984 -4.0203614 2.9528136 -2.8248568 -3.4594138 -0.29972583 -6.316564 -4.04689 -0.12162246 3.575386 -0.4926305 3.3978891 -0.8227961 -1.628578 -0.48792142 -0.456051 6.28392 6.114764 2.2250104 -4.1733317 0.49610278 1.4588281 -10.185275 -0.23552637 -2.0335817 -4.821057 -6.3025503 -4.23788 3.9007971 -7.6142335 -1.231426 -3.8274233 1.4920866 0.060125016 6.2415175 2.7176275 -6.7041845 1.0450661 8.56905 14.585078 -2.7535043 7.0284357 4.711203 3.8459055 1.2395554 -13.150962 -7.746233 -9.72256 9.185734 9.232236 -8.972021 1.8030543 -3.3703957 9.45322 -0.08003461 -0.24919513 -0.39976013 13.563208 -4.782897 4.2030888 -8.063208 -0.5878615 -5.465599 2.4123044 7.764759 |
84,672 | Ethyl green(1+) is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is an iminium ion and a quaternary ammonium ion. | 0.1065308 7.773563 -8.409332 -1.861097 4.2647934 -7.108816 -10.291946 3.5273204 -10.859831 11.530258 11.073385 -10.57884 1.7047544 13.764858 11.779565 -5.5993876 1.2106566 -0.8328514 -15.2256155 4.629979 -6.9685197 -7.1902304 -1.0734086 -3.318943 1.9291189 1.5432901 -5.103564 9.506166 1.4335923 -15.084209 -0.09758199 -2.5163069 -0.21113378 5.6051054 3.439475 5.678463 -0.46978235 9.424232 2.1415524 -2.0650368 -2.982723 2.841466 3.1468024 -8.953619 -1.60114 -0.52778274 11.696506 -8.534314 -2.6413653 4.060744 12.0782 -4.3710365 11.1681 3.0642056 2.368769 -1.6657758 -2.84587 -8.407431 -7.1515403 -0.9282161 5.5079975 -3.6604629 -0.16315079 1.7882034 -3.1520934 5.114721 1.490602 -1.3218888 -3.8536353 0.08120635 -1.9214506 -0.844319 -5.9398265 3.4574468 -0.66432005 -2.4595175 -4.0966234 3.4014134 10.067089 6.050505 4.770158 -3.0549664 -0.7330539 2.1421645 1.5516455 -3.251358 5.3245745 -3.0764773 7.303874 -0.68994975 -0.6948318 -5.3796654 1.5462432 -2.7959037 2.3022308 3.4751012 1.2931385 -0.34041 -5.264784 -2.2554097 -6.803492 -7.0140743 -3.4620323 -1.0642987 2.5519753 2.6120486 0.5223663 -8.692274 2.3225312 4.8101544 -10.755333 -3.5770426 -10.39996 -4.031088 6.9822226 2.7019281 5.815121 4.546678 -1.9495652 7.3762245 6.1838446 -4.600796 -2.5632877 0.121392176 10.676951 -13.533941 8.269803 10.8600235 -0.0125872195 7.010809 9.925108 -1.1789697 -11.41158 1.7111669 2.442785 6.9202704 -0.8338901 -6.762892 1.3757442 3.9886928 -5.143897 0.94791687 1.0063399 1.6847357 11.262556 -5.2897925 0.91351336 0.2754479 -8.758625 1.4080415 9.828747 -12.748459 -17.346233 4.0499654 -5.3105164 -4.411548 1.1648712 -0.350169 3.5220325 -6.721092 1.4784627 1.2934157 -7.0503006 -2.652454 11.2567835 -2.8787537 9.256592 10.292437 -6.6797338 -0.8715393 5.0991793 4.2769637 6.706083 4.851435 7.429787 -4.9887466 10.098854 0.6250199 -10.356317 0.27120042 10.047356 4.017664 -8.19991 -8.464395 5.2295566 0.19198635 -17.79362 9.504311 -3.815604 1.2112067 11.211687 0.06352916 -1.6793296 -1.4153678 -4.2277145 -5.696249 6.498425 3.9073548 0.8138439 3.2805047 1.3969601 -15.563188 -0.36969292 0.19458506 2.9156938 3.3892195 2.6244361 -4.435328 6.9586453 3.8535168 -6.758852 14.371492 6.368808 0.042620406 7.6751437 2.4790502 -2.840553 7.948731 -0.66417253 -6.667105 3.1502538 -12.150158 -9.326974 -6.064536 -6.7769346 -0.031529233 9.333196 -4.8956194 6.7634444 -3.8845987 7.940572 14.717189 2.9423668 -6.892967 0.014233738 3.834795 -4.7917666 -0.6945538 0.8645679 -5.664813 -0.9825397 -3.6291296 -2.461714 2.2789917 -9.104478 -3.7032535 7.103076 2.0099087 -8.74265 2.5901358 1.1656334 10.137442 8.536336 2.8539715 -2.772987 0.34811407 5.703505 -0.1561299 -0.77145344 -12.093682 1.315623 -1.4627802 -9.216994 2.7263634 -6.9694605 0.63499534 -1.442081 -2.4670973 2.7644181 9.286542 0.15910414 -2.641974 1.636631 9.44759 12.425184 -10.737629 4.17306 10.838806 4.7193613 -4.1815147 -10.067747 -8.544694 -2.5454416 13.516471 5.3202386 -1.8710026 6.799939 -1.4944348 4.0281444 2.1672804 1.3463459 5.732867 7.93911 -4.6709375 4.2555556 -6.5087867 4.361973 5.486255 1.1995847 5.669906 |
86,289,539 | 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3. | 9.524958 21.940985 3.4225245 -6.807415 4.1464744 -24.134249 -6.2933574 14.674946 7.277126 15.351457 18.900711 -15.542804 -3.0446453 13.901701 5.398292 -10.718773 10.955734 -1.0678283 -33.376625 14.196412 -23.129993 -21.834646 -22.033651 -14.4767885 -19.088657 8.27164 3.6249294 23.091394 -7.451651 -17.448526 -1.4432039 -2.2704568 2.6744623 17.800953 22.466566 7.8653784 3.2570596 19.365488 -2.6620836 5.0675745 -16.139515 0.8815554 2.3491952 -9.497957 -17.860788 -0.2852983 10.00931 -2.0461922 -5.4969335 8.353154 24.16739 -2.9637005 15.140498 10.163678 18.084915 -0.8227612 2.9425197 -0.9518547 -10.428044 -10.952462 8.345921 -12.55973 6.2519026 14.588574 -4.5448346 -2.1522331 9.638841 5.590738 6.2332163 -0.13026753 -1.0234103 8.962239 -19.957848 4.661305 1.6877594 -1.4230496 -18.886349 11.884377 8.711293 8.692494 -9.102297 -14.0152645 -2.0191634 9.967873 3.6735606 -4.6713414 13.323514 6.767365 20.701458 -12.615204 -2.5904005 -0.89919406 3.9269934 3.644997 -10.439318 3.71653 13.68475 -1.0736763 2.7266448 1.6147885 8.306538 2.2966583 -14.376462 -1.8117164 1.0586712 -2.3256438 -2.2470474 -7.1734276 5.097152 25.191793 -22.20206 -4.8861156 -9.65276 -2.480197 18.78358 -1.1944307 -2.02889 -2.2690094 15.324355 15.331835 19.74812 -2.1489997 -27.03104 -3.1271422 15.639671 -27.28783 32.597164 16.854958 -2.8507214 24.816744 14.422544 0.84393454 -21.044476 18.147919 28.637918 4.555507 11.553804 2.473089 28.688421 20.050663 -2.3298326 -7.0579233 3.4525504 19.857391 25.510944 -21.495514 -7.070074 27.673765 -22.08486 1.8690696 13.390875 0.6587645 -25.885159 0.6576072 -4.723272 2.9973798 20.81918 19.9947 23.642155 -13.294997 -15.689182 4.2842293 -24.397486 -12.353379 4.6787047 -14.442443 29.470745 11.569706 -20.408016 -2.6779428 5.8220754 12.740288 11.81953 -6.9728813 0.18273205 -8.818778 20.719223 12.737628 1.4137135 -2.6818857 1.3222351 1.6077907 -10.994056 -3.336288 13.416158 -0.5381451 -4.0063987 -1.006811 4.3053727 0.38890427 17.287434 15.1459055 6.0677977 -5.031887 -8.074427 5.360168 6.2168384 -3.5933313 -3.3589768 -0.97830325 -8.484988 -12.415527 13.499476 20.870691 4.974962 7.634324 4.737202 -3.4498985 13.316183 15.270546 3.1501966 2.802752 -1.0331283 1.2809612 1.488042 10.677581 -3.8013136 4.177781 10.654601 1.2804762 0.92058307 -11.631569 -11.34915 7.6195545 -15.836184 -14.675877 -3.5600274 -0.5898237 0.37231496 -2.7892978 -1.5567255 12.0904255 -3.1179852 -7.893029 1.4741375 3.432012 20.481096 -5.143606 -1.4314955 -8.689732 5.170716 -2.4802186 -5.967861 -5.7973065 9.93012 -3.0452783 4.6815667 -2.342916 -3.343865 -3.544601 16.275194 8.944162 4.0858874 0.5509831 -3.788351 11.325826 9.186878 -20.82865 -3.5164661 -4.8819337 -3.999146 -8.588109 -5.1181808 -1.6101351 2.6876986 -6.999157 5.4351077 2.8712504 11.974856 -6.7437944 -0.4172214 6.7061806 13.235407 4.0428596 25.38351 3.9417493 -0.6406034 -14.257098 -2.0831423 -0.8599859 -3.199751 -9.690968 -9.364484 1.5453963 14.050288 -12.751347 -5.3430724 -7.8498316 12.787363 -3.3102956 16.490686 -0.8517867 20.498152 -4.9853034 3.2153447 -20.933466 -1.1831695 6.937916 5.931868 10.991695 |
24,755,545 | 2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid is a member of quinolines, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It contains a 2,6-dichlorobenzoyl group. It derives from a rac-lactic acid. | -3.4859393 10.117979 -6.0198693 -7.1503696 2.971214 -11.02683 -13.455346 3.5853226 -4.70971 -1.7208991 10.947676 -10.532699 0.73100096 9.086756 3.6781363 -1.0901775 2.9248838 1.6913773 -19.05932 7.9447756 -9.631679 -5.65897 3.0717337 -11.2974825 0.7134272 -1.1572632 -2.9768157 11.004095 -1.2041358 -6.7778587 -3.4601884 -5.199687 9.451165 8.017991 -1.4242988 10.546911 4.6724186 3.4582953 2.943982 0.77617425 -6.16322 0.4096743 1.865082 -10.341598 -4.9829855 -5.124194 12.321118 -8.797838 -3.0204728 6.6123986 9.687912 3.2891045 8.749459 6.742912 2.3517299 2.855394 -7.6169996 -6.657689 -9.36083 0.020870347 -1.2466135 0.8177261 0.7268524 6.057199 -4.8284492 4.582341 1.7673947 5.2840376 -2.4476469 6.417821 2.381644 8.560925 -2.488528 -0.90662116 -4.181098 -1.3569127 -4.9382863 8.864407 12.9563465 13.158125 2.6051598 -7.3343534 1.1870441 -2.0874324 -2.3677077 -2.8678386 -0.7791772 1.4780446 12.011135 -1.7413142 -2.0057344 -10.1670885 -0.14281896 5.026305 0.8541676 4.696296 -2.9620674 2.130259 -12.473887 0.9737925 1.1255589 -5.3305926 -11.453377 -6.538024 4.395342 0.09700282 -0.5454783 -4.2137084 1.5192559 2.4302316 -3.347555 -10.229759 -7.4656405 -4.9338717 8.174395 -5.4411364 7.0288253 4.6577163 -0.736047 7.184454 4.2804523 -6.8833923 -9.628026 -3.6876185 10.608165 -7.0082026 9.038543 8.694576 -0.043525055 0.75341177 7.498599 -0.40769592 -14.832433 7.460885 12.036882 6.7480993 -3.5853457 -6.5091486 6.016591 5.982841 -1.567761 -1.8368299 -1.7857093 3.6395156 13.5356455 -14.275266 -4.2422476 5.434064 -12.127764 1.5989069 13.2149515 -6.465711 -16.982637 2.1116385 0.020355524 0.13738553 10.379233 -0.24163689 -2.420816 -11.015638 -1.2408724 -2.2659612 -7.714517 -5.3579144 6.3398857 -8.307529 20.857073 6.8289537 -6.7063236 -3.86703 -3.1236098 -0.89588296 12.251726 -3.1467092 5.2541227 -7.330819 8.935219 -4.3539395 -8.833241 -1.6315931 11.238743 -0.44176772 -9.191923 -3.3958075 9.284432 2.5348423 -13.525585 6.0548196 -1.9646487 -0.34433186 15.782284 0.6384822 -1.0400937 -5.016312 -9.513516 -5.138361 5.1922746 -3.883913 -2.8582637 -4.307654 2.115095 -15.465571 4.5673733 3.767716 1.6020894 2.5346205 -1.3140149 -2.4190402 11.384839 2.4047625 -6.1282573 12.526871 6.226194 3.7911181 8.3594885 3.331471 -6.4601383 1.3430173 -1.984314 -2.6669722 6.590167 -15.198846 -11.275562 -2.7726326 -10.347649 1.1565051 8.669516 -10.285534 3.812942 -4.697004 7.512384 15.587032 3.3403153 -3.9105263 -3.197273 1.5619043 1.3935921 1.4458375 -1.446 4.634374 0.15271416 -10.342662 -3.6255913 3.6724844 -3.2974648 -5.174419 7.8059974 1.8519449 -9.513583 1.5505741 3.8273745 9.293531 5.2801147 -3.6357036 -9.203908 -2.3048677 8.607623 -3.7835348 3.2268915 -10.365498 -0.49596483 -3.5563552 -6.895891 7.0748286 -10.509817 -1.8611257 -3.703334 1.4393378 2.795543 5.5069532 4.351234 -4.647131 3.5515006 14.288189 18.932388 -8.854709 4.0638824 7.7579947 -4.095979 -0.604347 -14.111349 -11.816427 -5.9617543 11.706741 4.1064215 0.19651589 8.401782 -3.5263216 5.7069516 -5.528459 3.7922564 3.9827952 7.1396346 -9.513023 6.520102 -3.4589627 3.601563 5.04282 0.349734 5.5713263 |
7,019,935 | N-[(2S)-2-ammoniobutanoyl]glycinate is a zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is a tautomer of a N-[(2S)-2-aminobutanoyl]glycine. | 0.965533 1.1111157 1.8512881 -4.0521216 -0.5339242 -4.207155 -1.2708874 1.8944628 -2.5193417 1.6888529 3.9708028 -3.22906 0.5839732 -2.9389718 -1.7506379 -3.0025175 -1.886061 -0.2634488 -2.460941 1.3469034 -4.99126 -3.5450647 -2.3567548 -4.5662527 -0.7324372 2.3406625 3.0041065 1.6764649 -1.2419158 -3.76885 -0.6992502 -4.323687 -0.8397167 3.3699555 2.0113254 2.0568383 0.24261093 3.5462563 1.0382892 5.179744 -2.6187465 -2.7704635 -0.49855277 -0.12553348 -3.4785705 1.0056362 0.4321072 0.48962328 -1.4802817 2.8776164 4.41513 0.7879107 1.8687124 2.911714 1.9018532 -0.7944257 3.1769636 -0.4299296 -1.6447347 -0.7216613 0.3508627 -1.7889315 2.069166 2.0832005 -1.356027 1.2221552 2.0454998 -0.38870275 0.8132262 0.1534659 0.33507445 2.0315049 -3.0821817 -0.6593551 -2.365824 0.030176677 -2.200992 -0.81127036 -0.11544971 2.3911762 -2.6568587 -3.0777977 -1.4328018 2.4684548 2.3734965 -2.3249037 0.23381199 2.7128937 0.615375 1.3947703 -0.3534228 1.666412 -0.78359103 1.470782 -1.5253929 1.4046348 0.78977585 -0.039269723 -1.1265601 -0.20218748 1.5280695 0.52297986 -2.2132149 -1.7606378 -1.1651473 -1.1523587 -0.6540515 -1.1466371 -0.6177872 2.3689606 -2.4394014 -2.2307234 -2.9368746 0.50277686 2.191431 -0.42542666 1.2430208 1.373667 1.6375904 1.9378986 3.61435 -1.2348433 -2.4429975 -0.92421764 0.93399966 -3.4375408 3.5941064 3.864526 0.30644515 1.0471848 4.473959 -0.16165254 -2.9916391 2.3573475 2.1714547 -0.14894468 0.57410794 -0.96507543 6.101596 -0.111444496 -0.6481413 -1.5499941 0.90007067 3.7251184 3.7483826 -4.13681 0.66893184 2.603068 -1.5782921 0.74402064 0.27610105 1.0345643 -3.3105195 -0.23716514 0.52762806 -0.5082829 3.6916192 2.106187 2.6073668 -0.8471261 -4.88926 0.90265894 -1.2542553 -3.4103525 1.7129552 -4.318824 3.6520364 1.6153468 -4.0316854 1.827055 -0.8985619 2.6926515 0.94816536 0.021718122 0.31416577 -1.0561373 4.6028037 3.6250887 -2.3631835 -5.722364 3.7073526 0.5729791 -2.2095659 1.5213171 2.1798205 -0.19099021 -2.22299 0.7640013 1.6406323 3.1121347 2.9180377 4.5797167 -0.17839827 -1.0172257 -2.9583533 0.7872255 1.5640036 1.6585569 0.94817376 -0.36836165 -3.0061972 -0.8611983 1.12743 3.0137696 -1.2271259 -0.70055425 2.232127 1.5189248 1.762351 2.813288 -0.27440375 -0.24591254 0.3439713 -0.99794555 1.6920617 0.56513566 -3.4495637 -1.6902798 0.9906443 0.55900043 0.5915624 2.7582645 -1.8189416 1.8294973 -4.1262064 0.09407279 -0.6273128 0.9321259 -3.6346014 2.0239913 -1.1729995 1.5035057 -3.3367383 -2.145811 3.157281 0.43227023 2.8739018 -0.8615125 0.17546329 1.1317399 2.7529547 1.1261287 -0.2975126 -0.92960644 1.4299896 -2.2055671 -0.8274634 1.0897338 -3.3689327 1.5281347 4.17518 1.4905853 -0.38748077 1.584233 -1.3758061 -0.01603873 2.9841876 -2.4817667 1.6206259 -1.2547181 1.8403474 -2.6187358 0.24449283 -1.0411072 0.99471414 1.5105827 1.7408603 1.3659334 4.822413 -0.9571783 -1.0229433 0.26934165 2.8181999 2.4122205 3.27775 -1.7166809 0.3567118 0.30028892 -1.5672646 -1.1023194 -2.1874106 0.51268524 -1.3357751 0.17514601 3.8483257 0.4542782 0.30521128 0.46625435 2.0791278 -1.2625965 6.5718293 0.6863257 2.507718 -1.9459674 -0.70407474 -3.9574132 -0.2441469 0.55425394 2.924327 2.1929646 |
439,182 | 5'-deoxyadenosine is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It derives from an adenosine. | -0.7287073 6.7613316 0.3077894 -1.8373744 3.005062 -10.848062 -5.650775 4.11884 5.9081707 4.26214 3.1294174 -8.228666 -4.4430366 9.517239 4.56336 -0.20863643 2.6299124 -2.7647007 -15.382945 4.10362 -6.311508 -5.5687265 -9.198577 -2.1270604 -5.3155656 0.57625157 -3.0427587 4.478514 1.7209811 -6.4260025 3.3229103 1.9527283 2.0496871 2.4944978 9.3958435 -0.49741066 0.10017884 5.1552343 3.197471 -3.3796825 -5.208212 0.75512445 -1.815606 -1.235561 -3.9326043 -1.4237962 1.4372474 1.2640799 1.6626618 6.502592 5.042556 -2.2444 4.322597 2.2412589 5.307701 -0.9003659 -1.2364264 -0.9010597 -2.9767833 -3.4119606 -0.10919757 -2.8105865 2.6289022 1.2983683 -4.42817 -0.48862648 0.9217315 2.4626026 -0.6528749 1.2442418 -0.38111246 -0.14383088 -6.476406 0.7278505 -1.5159795 0.3046216 -6.5330873 6.212896 2.5858586 3.340072 -2.6586347 -2.9361157 1.4592093 5.1361485 0.3181996 0.2643798 5.6467566 0.111723155 3.9710453 -6.0266385 -2.149646 -3.2715683 1.1477267 -1.619473 -1.7454635 -0.8150824 2.1009011 0.7824198 -0.42079192 -1.7501882 1.2662162 -1.1335104 -6.0542145 1.3446431 5.4658732 -0.094575614 2.8870668 0.1792672 0.71023285 5.185544 -5.1737127 0.8563105 -1.2584623 -3.6688457 8.838195 -3.6444502 0.94114584 2.5886405 8.648566 4.9937162 6.831981 -1.3209183 -10.063967 -0.39150953 6.1342425 -6.9039636 13.16283 3.4454465 -3.7662432 5.5764956 1.1430825 1.9404405 -7.587552 8.213926 12.865171 2.392555 1.7594272 -2.59677 8.615355 8.693036 0.47565013 -2.2880523 3.7092712 4.8009434 9.139091 -3.3888612 -4.134126 9.738621 -10.675377 0.32403296 7.177318 -0.38285968 -10.719161 1.1811982 -2.579223 0.45845366 9.032742 5.0398483 7.663633 -5.068321 -2.933831 -0.5547373 -7.890213 -3.042035 1.7599541 -5.6143484 15.293056 4.273273 -1.9535408 -1.7411308 2.195359 -0.76816964 6.792852 -3.9914007 2.5853214 -1.1304774 1.8864813 -0.50886387 2.2894442 2.0364149 -2.2200606 -0.7454256 -0.42071372 -4.0163956 6.180545 -3.0313747 -1.8144046 -1.8935009 -0.6673373 -3.541319 9.361942 -0.68254787 -0.67307967 -0.12025848 -2.3671658 0.9866364 -3.091838 -4.0384207 0.55846494 -1.3260925 3.2483728 -2.8514855 4.0277905 6.618649 1.5280117 1.979842 0.90773445 -4.998731 4.8802714 4.007869 1.6639498 3.3950498 -0.12389439 6.0600605 -0.64949423 7.2057343 3.4027882 4.7741165 -0.8107839 -3.0036638 0.33926168 -11.994106 -3.0668716 1.3901374 -4.278939 -5.3204093 -1.0164279 -3.9725173 3.6291494 -4.021644 -1.200776 3.9294655 0.5006367 -0.13239357 -1.4986612 1.3101616 5.2294083 0.11565325 -1.3116335 -2.7014942 0.07034419 -5.2468667 -4.6896515 0.21073528 3.6735313 0.515257 1.7306265 -3.3438692 -1.3948717 -3.9854934 4.356774 4.1453657 2.5804062 1.1485294 1.1839263 5.4370832 -0.55312407 -9.420239 -3.0260406 -1.7019231 -4.6714063 -1.5295684 -0.7158494 3.4033928 -1.0545385 -1.2396122 0.9085839 2.407584 0.5806638 1.7497948 0.7997618 1.9659913 3.0113018 0.4686557 9.950543 0.2002968 2.8895535 -2.1660197 -0.70680153 2.354126 0.3988772 -3.3866584 1.1104512 0.715762 2.55257 -6.110828 -2.020106 -4.6416883 2.7659762 -2.794382 2.662409 -0.44858888 6.5062647 -3.551935 0.15853062 -5.9490566 -0.6094628 0.68337417 -1.0132388 0.69792837 |
126,456,467 | (14S)-HDoHE(1-) is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-). | 5.7213664 10.901655 1.8585863 -6.5188518 -4.0079384 -6.83851 -8.318954 0.9308191 -12.591833 9.212332 15.615053 -6.2499275 5.784111 3.9081123 2.924076 -4.7973986 6.917852 6.2561307 -14.168509 4.4159846 -1.8739483 -2.87089 -0.23480864 -8.809953 -7.445071 5.741747 4.9416428 13.287507 -5.136922 -7.2966948 -1.056304 -6.8875036 -5.4652405 4.695744 16.573135 8.299606 1.3299532 7.51393 -0.057446264 6.2170725 2.8933494 -9.323381 -1.5648307 -0.31794518 -8.345306 4.705913 0.0057909917 1.1860086 -4.1866617 2.7872407 9.943868 6.958561 7.7864275 6.7064867 1.8231246 -4.910114 -2.5941923 1.5556582 0.71432364 -5.2878985 1.426588 -9.280846 -1.913497 11.218742 2.7929726 0.86815596 3.919553 -0.23073223 5.707623 -12.835831 7.0941586 -1.4624712 -5.497685 -0.39566362 -1.9079695 4.3021984 -5.0406547 8.840006 4.712611 3.457324 -3.5179634 1.2333072 3.2810998 12.044091 2.3440118 -1.5641035 -3.8709443 -1.4486935 10.269969 -8.217603 3.0284593 2.710532 8.71127 -3.3496535 -3.5466542 1.1825529 -1.7163455 1.4351898 -0.49322286 3.146529 5.22233 -0.5587928 -6.4203315 -2.3040502 -7.611434 6.3776126 -2.4065886 1.5257666 5.093649 6.6201572 -5.7251153 -0.78265095 -13.171566 -6.488819 -1.264707 2.6909332 -9.756465 8.726581 6.9866548 9.878233 15.4361925 -1.328588 5.97589 2.128088 10.909477 -20.104753 10.513133 14.701823 -6.7662 10.906376 10.465198 -7.6542807 -4.980332 1.8096943 8.883273 -6.138943 3.5769012 -1.1130184 12.496129 4.7890387 -1.4609456 0.12653737 4.333424 6.0467243 8.9636135 -15.869654 -3.2828405 9.359998 -7.245696 -2.4484372 -2.7261138 -3.0543914 -12.1602335 2.6486218 -0.6821883 -0.42884657 -1.94231 9.10837 14.305085 -3.3710413 -11.584078 8.793106 0.8600473 -5.4037175 10.74761 0.65200865 1.4515402 10.9258 -2.8189213 5.6229906 -2.0343556 8.994296 -0.9931418 4.289122 -0.8072769 3.7898054 12.252285 3.0589273 -4.7039633 -4.456326 1.8217981 3.5611238 -6.767475 -0.82179713 7.319414 1.8532935 -5.8418045 -2.2782967 4.3068585 7.540263 2.9050946 11.798715 2.0693252 -3.095805 4.0852294 7.7848186 8.524725 3.2199795 6.6399345 2.5760481 2.3896337 2.949806 1.8008834 -1.3252652 4.372586 -4.822652 1.2580911 -7.4758515 5.2110243 -3.8445926 -2.8358774 3.762745 8.850557 -9.196944 5.536294 -4.8072553 2.8035161 -9.35837 5.3130693 -4.2928157 -3.3754272 10.42135 -6.0046835 3.8858879 -16.400719 5.5297084 -9.115956 -1.9215624 -4.8483386 5.8030005 6.0620804 2.0415337 0.9898905 -5.754532 5.0414634 -1.6746024 9.011669 -5.2898445 -8.792549 -9.592531 -3.4633071 -1.6519135 1.7121373 -4.68013 0.1840263 6.29604 -4.659834 1.3750916 -4.8460026 13.128564 10.257395 3.29611 -0.7157297 2.8988626 4.6525283 -7.0615635 11.757523 -0.6476809 -10.449179 -6.7390237 6.9377174 -5.3709726 -5.0165114 -4.868551 1.4383119 4.243782 10.090361 -3.3420954 9.770526 -2.6110084 -5.424037 -1.7508708 0.052206755 2.7908516 -1.8316638 13.61566 1.133951 4.198258 7.8963084 -5.5369873 -8.678433 8.966698 -4.6311135 3.9886277 8.315858 8.944682 1.0469168 -4.843716 7.962535 8.467861 5.582977 2.5927272 4.9667735 -2.1628213 3.2410002 0.19675949 0.72828996 2.6079757 1.6160293 0.81735027 |
91,666,375 | CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. | 9.577342 23.043177 5.074204 -11.613735 3.882719 -23.995998 -10.678415 13.443237 -6.0909986 13.896142 23.600937 -19.037632 2.0057113 4.9486923 0.8189865 -11.081279 5.8017645 11.489063 -34.161743 7.400186 -12.551455 -11.027585 -6.1294146 -22.50139 -14.602265 12.845613 -0.65381944 24.237265 -12.745171 -17.682049 0.46122196 -10.109976 -4.216032 14.199666 28.722164 12.408533 -3.8178437 26.98946 -1.3652828 8.781374 -7.094076 -12.249726 -4.362519 -9.222374 -24.370687 2.4239655 1.0341988 6.369303 -4.940675 12.997511 25.508383 7.1064434 17.274834 13.49674 15.901163 -15.434324 -2.3469188 -3.7542105 -6.916075 -10.145289 1.793828 -23.10956 3.1044478 26.909433 5.2758617 2.4295623 4.67465 -0.40203863 12.915737 -11.313813 4.7544246 0.5157575 -18.051918 11.568972 -4.600096 3.8728762 -14.953363 20.797874 7.429945 7.445867 -12.744171 -7.965909 1.3579779 16.679981 2.941433 -0.9198966 11.53959 9.524884 27.917143 -18.924221 3.047587 5.981959 15.289286 -3.29614 -6.962949 -2.172166 11.004578 -1.6626676 10.935102 9.801196 13.329733 8.553293 -18.1367 -2.3366725 -15.216978 8.232494 5.723192 -1.8476267 9.661 24.317705 -15.182031 3.6965096 -20.776056 -6.8590856 12.157059 2.5167847 -10.613238 8.386653 20.630342 20.22698 33.193874 1.3700913 -16.838634 -1.4042275 18.867115 -42.472366 29.759235 31.72598 -3.4328449 26.706314 23.165033 -10.819706 -17.052916 15.832926 30.107664 -4.0021644 14.241485 4.6637354 32.13533 12.904004 -8.635381 -1.7728565 2.8948543 12.23714 34.142246 -33.01296 -9.184144 34.199635 -24.51534 2.3700402 12.223981 0.7635989 -27.899895 2.4886625 -8.572937 10.695705 16.915462 27.739086 37.299957 -9.902362 -26.497992 6.3691955 -18.781963 -15.372838 19.640003 -4.987461 26.348297 22.720041 -17.192938 11.8718405 11.946874 18.95792 4.3391285 0.32952753 -3.3807826 -1.5660264 34.553833 10.686491 -13.44042 -15.42931 -1.6659838 5.1437197 -12.981503 -1.5623529 16.660982 4.821576 -3.6888697 -3.2663603 11.021867 10.797497 10.60357 26.763031 0.6919734 -1.1985551 -2.4676125 8.791813 8.976082 8.2197895 5.6324224 4.0273914 -13.005844 -5.4468813 9.984604 12.674064 11.155653 -7.637314 2.2464252 -6.3521647 8.080266 6.460917 -8.131242 1.1337229 9.159721 -13.643677 -0.582726 1.4835783 -4.8305073 -3.8646688 21.6431 -9.558525 -9.455253 5.3252826 -15.008315 10.893325 -38.261414 0.4174778 -16.437305 -4.3370857 -8.81031 8.914887 7.671025 10.467808 -5.9175634 -10.690167 1.7866545 1.2222037 31.0247 -4.400295 -14.821454 -7.9981556 -0.20964837 -7.4186554 2.2156212 -7.841096 8.509368 6.1605 2.861126 -4.95334 -6.8162513 17.891111 17.844393 4.0513043 -0.3393008 3.156509 8.213365 0.6383094 13.46064 -20.926903 -17.977558 -9.5392065 5.0122623 -11.381801 -3.428409 -8.048796 12.883109 -2.9035892 6.27654 -7.5723696 17.148022 -6.571295 -9.399547 -1.4720393 7.579238 1.3945415 12.3271265 30.915209 -2.1246026 -12.9282465 16.218508 -3.824078 -5.914516 -3.1646957 -11.760579 -0.6236361 20.72181 5.4722466 3.3034892 -14.353651 14.921147 10.330827 16.396908 2.3618414 21.097786 -5.9001384 12.51471 -15.229691 3.1357186 1.7169819 6.0744495 11.94767 |
470,824 | Dehydroisoandrosterone 3-glucuronide is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone. | 4.8886733 7.386279 -1.7845416 -1.5599396 -4.257394 -13.913042 -5.4473853 -1.973591 7.8602476 8.495063 4.290725 -5.610436 -5.3024297 13.403114 4.1564875 0.8997858 11.825348 -4.914708 -15.19208 11.186626 -8.238236 -12.63613 -12.108467 -2.2321486 -10.61909 2.58188 0.09084958 14.695366 -0.1733284 -6.295111 0.9858202 2.821532 1.2658948 8.476326 15.764276 0.31871983 -3.087944 6.9547105 -3.9542549 0.60761 -10.114664 5.0915346 10.98975 0.0053166 -0.27693647 -3.6045992 3.130897 -0.7694929 -4.2139845 12.377876 7.8224373 -5.566457 8.356312 -1.3611224 7.806496 7.93078 -1.2664647 9.060493 -3.0053422 0.7829618 7.821647 -7.697711 -4.4735813 10.250742 -6.938248 -1.8216217 2.6352057 6.303428 1.5303291 -5.272618 -3.2271068 4.4408274 -6.8448987 -0.51131433 5.253941 -9.373707 -8.328471 13.383384 4.011253 6.7549286 -5.979691 -6.4588933 -1.8331734 8.6690645 4.8814 -7.8290877 5.607643 -2.4655488 13.223761 -6.936495 3.4746158 -2.7126853 -4.8482 4.60133 -3.1668026 2.8574538 0.42687038 1.5156476 -4.2602396 -3.3244889 2.3429666 -11.285902 -12.666378 0.31604406 9.609095 5.3123193 -8.031088 -8.896201 -5.5647955 7.867135 -10.998243 4.233239 7.1570024 -0.6574671 11.361243 -8.859048 -1.2562516 1.2488879 8.70287 9.103023 6.3433146 3.5858386 -7.3638654 -5.8799434 10.967734 -17.040966 14.9759445 6.5906277 -9.686771 11.305967 3.2724314 3.227623 -12.376082 7.5585785 16.93202 5.4070044 7.476715 2.783081 11.972041 12.698255 -8.41747 0.04149899 2.5399182 6.123931 8.482351 -6.6522536 -8.671366 10.012631 -7.787707 1.9877791 1.1049635 -1.8121313 -7.4307117 1.7401167 3.8213649 0.91375226 12.557782 5.8414073 11.413621 -5.415735 -13.268838 2.1854968 -10.142595 -2.8209198 -8.425017 -3.8789003 18.52407 3.9899573 -8.042353 -3.4720452 3.0256019 6.3730445 4.1537423 0.80064225 -2.671143 -1.2998906 3.4124997 11.29347 -2.9054732 4.4757967 -6.083063 6.8537774 -11.892689 -1.341672 5.574767 -1.8878074 -0.7881743 -3.004153 2.7902582 1.3336316 9.881415 7.4086704 7.4929457 -2.034151 1.3722864 4.2635217 7.953455 0.22720277 1.7821314 3.0210898 3.581436 -1.9689009 8.571171 12.303787 6.732128 7.0214624 2.2546904 -0.058943443 0.9001749 8.780057 0.78698355 -1.8869703 -7.7375607 -6.004287 2.038041 5.8970947 0.28539106 -4.9378924 -0.54665923 -0.914793 4.3535795 -7.4631133 -4.542578 3.665405 0.4449632 -11.894684 -5.5238056 1.7848804 2.7601497 5.3802013 -0.44745207 0.49743572 7.2456045 -0.9942968 0.29060447 4.4481845 7.6082845 0.9954283 -4.7534795 -9.740252 -6.9354205 -4.250979 -5.6878843 2.2317984 -2.8602529 -0.8172979 1.8705724 3.1374197 -2.2611468 -6.8884845 3.809281 3.1162312 -5.0414953 3.6800995 2.3531518 10.759544 6.6683044 -9.962977 0.62988484 3.2033799 -9.652578 0.46254727 -3.8421752 0.43833297 -7.007707 -7.2122507 4.046234 -1.3757492 8.00621 -1.1280586 -1.0300543 -0.029423956 -3.276158 9.077597 12.106736 2.8121781 -2.6550436 -4.7793393 -0.44918776 -4.7359304 -9.170159 -5.958938 1.6567634 1.5260848 3.8432899 -11.260892 -12.430783 -2.4019175 13.605195 5.23418 3.2572892 -4.9580507 17.711807 -0.1162095 -2.1843648 -14.466133 1.0625829 -6.0257874 4.7890606 5.820541 |
118,797,959 | 3'-L-glutaminyl-AMP is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate. | 1.6297305 12.832615 -0.5234451 -3.620883 4.3073306 -17.8436 -5.9533563 9.480647 6.1420994 6.5769043 6.495792 -13.504209 -3.3997264 7.6992693 2.6295156 -4.493957 2.5085437 -2.6713657 -22.433601 8.297398 -9.712318 -8.939427 -13.842638 -5.2751365 -8.896535 1.9903244 -1.7857411 7.8431425 -1.1906768 -9.9974785 2.3822017 1.243633 3.3619974 6.337622 12.869104 -0.031617746 -0.88627994 9.4837885 4.602338 -1.4095492 -7.7275743 2.9893556 -3.5370212 -3.3557153 -11.109981 -1.0947446 1.1032641 2.3291075 -0.5752248 7.6649585 8.977091 -2.3734279 5.0125484 5.981302 8.71523 -2.660823 -0.8797888 -2.9925165 -6.0928516 -6.9974174 0.27099544 -6.205822 6.073997 7.1113253 -7.3540597 2.5494804 2.9223995 2.9160793 1.6116399 3.7651973 0.4178661 3.2948296 -11.632421 2.404124 -2.5589952 1.2679642 -10.265318 8.592444 2.4487479 7.806839 -4.800681 -5.5993695 -0.4369236 6.7798896 0.8645381 -0.83070266 8.493047 3.6431203 7.9175973 -6.78737 -4.051782 -2.3469203 1.5463144 0.1382508 -3.9947667 -1.1547391 6.6553297 -2.0270014 -0.6452565 -1.2221763 4.645726 2.1051588 -9.961857 -0.8076322 2.7106276 -2.2126808 4.814813 -1.8075553 2.057932 8.787497 -6.747482 -0.42332187 -4.635595 -2.3638873 11.49532 -3.5088713 1.88416 2.5065334 11.382801 7.896779 9.497483 -1.1665205 -17.355497 -0.1746185 7.1206627 -10.65184 19.178091 8.443401 -2.4906254 7.589458 7.1152363 2.5891716 -10.585248 12.798827 18.509787 1.7172495 3.6359932 -1.5383048 15.213446 9.837942 1.0328034 -2.8495235 3.7022002 8.2985525 16.508795 -9.822305 -5.3702655 15.888906 -14.821449 2.0584471 11.019597 0.6220091 -16.204687 0.6888009 -3.238323 4.012452 14.705506 11.290548 13.441707 -6.433756 -8.306802 -0.7672253 -11.976614 -5.5865316 3.1939137 -10.220196 23.568523 6.6336255 -6.2661886 -1.7576145 2.4969656 2.5146375 10.058408 -4.5671625 2.0903916 -3.3299646 10.011805 3.0126896 1.0414287 -2.315103 -0.2015194 -1.2197243 -3.8119452 -4.4745836 10.959955 -0.61477005 -2.0736182 -3.4469945 2.0001202 -2.3080897 13.874111 4.4453545 0.99241734 -2.8164608 -4.8339615 3.5725577 -0.3147725 -2.9587038 -1.0231352 -1.6995895 -2.7361994 -6.1773033 7.0319757 9.333712 3.746136 1.7163373 2.9369254 -3.4607146 8.05709 8.978513 3.0378985 3.2526157 -1.0702796 4.7547145 0.14641513 9.001576 0.0856252 5.4670615 5.4164586 -2.4144447 -1.9032942 -11.513906 -6.0783296 4.2949934 -10.347709 -6.1849976 -4.5977163 -3.4090073 0.47415897 -1.3115495 -0.54944015 7.286301 -3.4885018 -1.8518221 -0.94509923 3.7388852 11.159999 -2.065636 -2.0421855 -4.129644 1.5651501 -3.736821 -4.029194 -0.7805718 5.3133464 -2.785945 -0.13585326 -5.1897635 -1.9260213 -2.8687298 6.9649677 4.5795813 1.2178671 1.5243818 0.29438025 8.970083 0.17019495 -15.001985 -3.186045 -2.3580387 -4.327158 -5.7966824 0.16199392 2.4415355 3.2513125 -2.2506423 2.7743204 3.729612 2.5253875 -1.2168516 -1.2825147 4.380393 7.0018034 -1.2316153 14.20869 2.3656545 1.8514941 -6.611858 -0.46284503 1.300957 0.5607115 -6.1600595 -1.6425607 0.072765306 5.3593554 -9.570877 0.32252404 -5.4267178 3.7792265 -5.673975 7.8262143 -2.829766 8.682895 -4.3263564 0.93996525 -9.981138 -1.0343603 2.7767208 1.6626672 4.918579 |
71,581,125 | N-{alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched undecasaccharide alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine. | -8.143562 46.971245 20.907673 -20.203108 2.5591524 -97.98102 5.808115 10.176985 41.541824 26.309885 15.904112 -36.49773 -38.87108 16.492252 17.52912 -16.71802 21.64407 -28.022774 -124.99902 54.733047 -40.53321 -84.41785 -56.226315 -49.986115 -44.78039 27.056732 18.970715 49.039333 -5.2176304 -42.840084 15.932092 -24.652853 8.298001 54.789986 87.658195 16.253025 -32.132736 78.22377 1.6073337 11.541648 -56.436638 10.093985 -4.262834 -4.2962394 -36.884655 -1.915585 -7.1144476 38.81822 -14.170382 105.43951 54.30076 -8.240866 56.34019 23.444082 77.82634 -11.4742 -9.281088 49.875187 -17.856092 -20.320612 24.09122 -55.55711 14.99749 59.230946 -21.335327 0.18391907 28.220095 10.438878 7.213358 -33.204777 2.5214314 19.799164 -64.89941 29.11995 -5.082169 -22.433582 -80.60331 62.89634 2.8118565 18.543932 -63.301376 -40.809326 -23.395283 26.984156 32.09303 -20.095303 48.5173 22.224686 69.16729 -22.469471 -2.5404344 9.312459 9.833083 20.582428 -10.8755245 -11.4894905 47.112137 5.536862 6.9738073 -3.9354346 60.666176 5.24737 -74.72203 -11.477304 21.412039 21.478716 -7.986351 7.152583 12.43997 51.662655 -45.705456 31.06285 -6.1514544 -7.9203167 74.94616 -44.61323 -25.097755 33.475048 58.842762 55.28555 59.186253 24.103237 -71.47165 -17.967482 44.914112 -115.348175 92.03603 65.080765 -51.732533 53.75817 23.916323 13.737885 -77.62947 89.73275 115.07067 10.455849 27.319342 -8.329333 110.27081 62.430515 -46.626266 -2.0907643 12.512332 34.627666 121.894325 -76.46995 -42.815308 101.69756 -70.7187 12.201617 39.614853 26.184177 -61.98555 25.411243 -3.3573718 34.02516 99.63374 72.585915 119.26547 -24.74483 -104.61103 -0.28672093 -60.390602 -17.005741 39.885162 -13.991949 139.29204 50.92984 -66.55058 16.495047 46.322124 67.08509 41.715435 -13.859094 -23.029606 -0.59908485 102.0683 77.84507 -39.95948 -37.55395 -44.829857 8.617516 -57.150345 11.082528 23.029528 -0.320146 8.413859 -30.639755 30.720177 12.987928 40.789158 51.00881 10.200861 23.295147 5.452163 36.634773 17.372993 18.420265 20.307661 11.974813 -16.827963 -7.1508465 34.251095 70.2856 30.747585 -18.283287 -3.0562959 -0.8385243 -1.6537237 39.093536 6.712386 -16.856749 -23.939564 -31.631573 -18.877459 40.194546 -28.6747 -3.6584296 45.421204 -26.877783 -12.631382 12.392158 -19.077906 56.29214 -62.041477 -37.489323 -54.34425 23.673769 2.0969994 42.89124 -0.49333662 18.690842 -3.1551158 -7.0055723 -2.1909418 5.2586946 68.31135 0.06273101 -76.09641 -32.93711 -6.416506 -6.8589454 5.348889 -21.150265 49.13309 11.102089 9.089842 -37.600357 -22.587664 6.477737 32.30796 14.793968 -24.309721 30.867012 25.92546 30.586487 13.269149 -81.85723 -38.19608 8.993643 -26.411669 -41.85996 10.513092 -15.80802 25.358452 -20.258732 34.05582 15.71597 63.424458 -24.433104 -2.7615874 -0.21402246 7.976475 6.3662314 77.20394 85.9163 -20.367916 -45.96293 45.02505 24.48347 -7.4544506 -12.969903 4.7983704 -1.2441564 64.33514 -36.06432 -23.883787 -15.6080885 66.66227 19.779758 47.262554 -34.089497 97.24353 -15.09471 26.09428 -91.89464 -9.360623 -17.865032 49.48243 34.342506 |
54,675,768 | Coumermycin A1 is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide. | -0.8158592 15.117829 -8.160158 -8.865825 -5.342677 -19.656355 -9.202607 9.524394 10.488935 0.6176161 16.231249 -16.339296 -0.034140974 33.566624 14.449166 -8.631734 25.683304 -3.1553776 -44.92944 18.441332 -9.396329 -26.578539 -3.3986425 -14.04104 -7.4718523 -4.4986763 2.310566 30.32829 -7.663123 -16.888666 1.5521504 -6.1326404 11.2921 20.117857 17.458582 16.266489 0.13655874 16.24543 1.1110238 -0.89628035 -3.4111562 12.437867 0.26904222 -25.253052 0.14429705 -9.374475 14.595267 -4.413587 6.7184196 24.032255 19.761812 -7.5079865 15.242288 15.969585 8.364472 1.9455954 -11.228555 -6.5165486 -12.984238 -1.762055 2.737374 -7.8448706 -3.63791 15.840615 -12.862396 3.071826 5.6535587 15.311702 1.0183806 0.59168005 1.7091568 1.4146327 -17.169374 -0.42273754 -4.9982915 -7.804255 -25.137901 25.886316 21.697176 29.818789 -7.8778853 -15.544503 0.73901963 12.0094185 0.5384803 -7.115871 -0.11758549 -5.1060367 24.369892 -11.466491 -9.746762 -7.325313 -1.804883 6.56893 1.5153223 6.8035192 10.276525 4.7137656 -11.413736 -4.4774227 1.7509356 -23.910358 -23.838676 -8.224137 16.989891 5.159872 2.9429717 -20.610723 3.0081227 4.692706 -13.268426 0.13458854 -10.299612 -4.3315554 25.16591 -15.451989 6.1277704 2.92739 11.119284 22.938265 14.126976 0.015367165 -15.956727 -10.285687 24.561626 -33.435776 31.335218 9.984887 -11.852231 17.883564 13.871051 4.31306 -31.033464 21.291275 36.11713 12.113347 -3.0514545 -10.730333 22.119379 37.216743 -10.1097 -12.663978 -10.231522 13.149755 33.67369 -23.195185 -10.464352 16.786215 -24.206675 -1.6982971 16.830647 -0.8663296 -42.270344 7.1059546 -2.6298091 -0.53909504 23.537552 8.730488 15.6341715 -26.08363 -20.971695 4.2145376 -13.705721 -12.508354 18.09306 -11.619607 39.635723 23.383278 -22.478054 -9.729679 5.129473 13.887921 17.267807 -2.6112382 0.63458633 -5.881295 15.168416 16.532917 -9.004026 0.52649164 9.407003 -5.240762 -20.44088 -2.4880106 8.427385 -7.4347167 -22.684486 11.197436 3.7470543 2.3224497 22.739088 3.0663652 2.061096 -0.46538237 -7.1181145 -4.0259504 12.250513 -7.899992 -1.1314846 -3.125176 -1.442657 -19.25125 9.271221 20.4976 -3.2023668 5.614189 6.0921335 -0.7164781 18.096281 14.630817 -4.7091756 13.831531 -2.5298643 -5.5612936 10.99995 5.2027454 -4.3108153 10.35704 1.8933288 -6.15679 4.5419 -18.049929 -20.042019 1.4847292 -20.145782 -7.8194957 14.56065 -5.5566473 10.835495 -7.9380403 9.860378 25.39347 3.2792408 -8.096912 -7.109902 0.55661404 6.49165 0.23121369 -8.17831 -8.882355 6.125617 -9.897226 -14.771623 -1.4690998 3.6476023 -8.313898 11.41454 1.0483189 -11.402463 1.2408233 6.5739756 12.390644 5.0419245 -1.3022444 -10.358209 6.995266 10.576213 -20.015335 6.1290216 -12.498992 -6.321328 -11.793277 -11.409004 8.890504 -17.240673 0.48220247 -2.5869265 5.5763955 6.032415 4.5809274 12.418574 -7.7834077 5.439981 26.643871 27.971394 -8.502473 8.427181 12.594015 4.8714156 -0.22142732 -27.751575 -16.531708 -14.194107 20.6605 15.2731085 -15.596686 1.2539092 -1.3875291 21.354462 -1.8992386 10.741479 -4.26571 35.30422 -10.053103 1.440717 -25.5363 2.7918832 -2.9777482 5.654901 13.241632 |
94,176 | D-erythrose is the D-enantiomer of erythrose. It has a role as a plant metabolite. It is an enantiomer of a L-erythrose. | -1.1194669 3.7374058 0.5551641 -1.7734742 -2.2743063 -4.2838287 -1.8428502 0.953156 -1.7214165 1.2972162 3.15797 -3.059555 -1.1228178 1.7276032 0.08442788 -0.27925617 0.5112805 -0.42407256 -6.368113 1.8383237 -2.9298568 -2.6196134 -1.505218 -1.8695593 -2.1836295 0.7537189 1.2857865 2.17638 -1.1042556 -2.48905 0.6903793 -2.2722282 -1.0625458 2.0291486 3.714505 3.0690503 -0.5607871 2.0084388 -1.448909 1.1573265 -1.1470122 -1.429441 -0.78951705 -0.74025774 -2.0536623 1.1045951 0.58537424 1.5904874 -1.5100726 3.5956395 2.5578327 0.895455 1.7435943 0.6405721 1.5352654 0.44314831 0.631434 1.6873996 -1.1353521 -1.6126131 0.14234105 -2.7323112 2.3954048 2.7192986 -1.4081272 0.5128418 2.5088441 0.65734553 -0.27846307 -0.92688453 1.096087 2.5381558 -1.2722846 0.46064353 -1.5652426 0.25368232 -1.9780617 1.8545241 0.5038375 1.9507542 -2.6667566 -1.754336 0.41514853 1.4082062 1.1867445 -2.1759362 1.3575983 1.2663995 3.7139513 -0.1304071 -0.05601874 -1.5605212 -0.11198419 0.3550039 0.6881143 2.202112 -0.20532534 0.68276614 -1.5244969 0.10878301 2.0467918 0.062166058 -2.4321933 -2.5243833 0.28097877 -1.2424703 -2.0333285 3.0791862 0.7600599 -0.24195525 -2.1701632 -1.9210181 -1.8682802 -1.0189468 1.6257195 -1.0823116 -2.4871106 1.9661918 1.5322981 2.4015174 1.7260088 1.8226801 -2.6742198 -0.030254267 0.7706538 -2.14854 2.7675881 3.6444724 -2.054836 0.38570404 1.8037777 1.3873984 -1.9049621 1.0674862 3.1085184 -1.3372853 -0.30929723 -0.688925 4.8072767 0.5142026 -1.3806291 -0.22882336 0.8793017 2.6305542 3.9599319 -3.6526601 -0.8258122 2.3652923 -1.4139097 -0.0410555 1.0145946 -0.06856512 -3.9828596 0.8481014 0.8690865 0.5967024 2.2300332 2.2232292 3.4877505 -0.91290635 -2.4437647 1.2081139 -0.17257099 -1.8448877 1.7586921 0.3534414 3.7174985 -0.02522907 -0.39691454 1.4093525 -0.044041395 4.0426545 0.7578632 -1.7334398 -1.8475753 0.70761997 4.458312 3.200053 -1.79404 -3.621114 -1.3088531 -0.80285054 -3.5831733 1.1673641 1.5517645 0.03510227 0.3611084 -0.41913328 2.2461514 1.0989882 2.0226586 3.023593 0.65364695 -0.8229465 0.65728414 1.626897 1.462651 0.8477222 0.1911686 -0.41317898 0.16769794 0.58250237 1.7582331 1.2241535 2.5975332 0.086300746 -1.1518729 -0.17206399 1.6665999 0.44160506 1.8487589 0.019662097 0.26781887 -0.26839176 -0.96226513 0.70131713 -0.0921583 0.070568 2.170894 -1.8971866 -0.9938101 0.9199991 0.1757582 2.0480611 -2.2206242 0.17155305 -1.8687077 1.1150211 -1.9649148 2.403042 0.11162758 0.6633116 -0.40988082 0.22427318 1.8550867 -2.4075487 0.916926 -0.18052946 -3.0365875 -1.9370296 -0.8266475 -1.1764858 0.97986794 -1.4966806 3.6931694 1.5085824 -2.3918228 -0.52201664 -1.0355055 2.1223726 2.188956 1.1538421 0.60364836 2.4973168 0.8201577 -2.2480788 1.4557513 -1.2828498 -0.93479955 1.4207268 0.716817 -1.9618441 0.18535022 -0.77662796 -0.022453733 0.74840665 2.5778332 0.28687185 2.6697414 -1.534887 0.8507446 -0.5031319 -2.7096663 -0.62701416 3.235065 4.214295 -0.12891431 -1.0302683 1.4578053 0.44641963 -1.7004377 1.1699659 -0.16317552 1.4299188 4.167004 -0.52649766 -1.4235314 0.5750906 3.2835817 1.8585391 1.3815261 -0.7961102 3.6206558 -3.0654328 -0.6930533 -2.2867785 -2.1305463 -0.022196246 1.8729293 0.7738023 |
53,518 | Ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and an aromatic ether. It derives from a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid. | -1.5725677 8.223098 -1.2294118 -5.97457 2.7146952 -8.095524 -10.150726 2.4333415 -3.110479 0.7374139 9.715069 -8.353112 2.842133 8.755473 2.8845878 -1.5232419 -0.3099899 0.65925974 -13.866073 6.311929 -7.5082545 -1.3557996 0.3319045 -8.8330555 -3.941497 -1.9827118 -1.7592206 9.799548 -3.1801414 -4.7302914 1.1789373 -1.3730261 2.9032843 5.9193254 1.411602 4.553157 2.7913942 3.4900942 2.019612 -1.5337801 -2.8092341 4.2832975 -1.1654758 -6.541522 -2.7870352 -6.7427416 8.386297 -4.9314427 0.28719085 4.9805207 8.989757 1.1678894 4.0801997 3.6633742 1.1378251 -1.5307249 -2.9811342 -4.6247563 -6.9324975 -0.5716882 -3.844909 -1.4574877 -0.8634259 5.5947 -1.0002792 1.8361547 0.7284258 -0.6451672 1.0886337 4.435943 -0.74513155 3.2378926 -3.2498722 1.5580962 -5.0632367 1.424778 -7.269653 8.120596 6.571309 8.598395 1.7617842 -3.0538177 1.6135806 -0.3817644 -2.5819874 -1.0981858 0.51657975 1.1377718 11.813266 -3.1321547 -4.634532 -8.466953 -0.22625151 2.7356074 2.3354602 2.0728917 2.2772317 0.22669171 -4.8242636 1.7769214 -1.1502694 -3.2551405 -5.489201 -2.348464 1.0874823 1.0037942 1.1309661 -5.80691 -0.97108006 5.84133 -2.9471703 -6.7845798 -6.909737 -2.8509483 6.1281843 -3.1123593 3.75411 3.996491 2.4035475 4.262811 4.439292 -3.723784 -7.813794 -3.3302636 9.696903 -7.937418 10.879484 7.017802 1.1948605 1.3311903 6.586445 -0.24266788 -10.568096 5.384488 8.592466 5.75793 -2.4925423 -3.994792 4.462257 5.458518 -2.734693 -0.6282823 -1.8007351 3.5918293 11.416438 -11.069162 -2.2345345 3.6295962 -8.14064 2.0017824 8.542662 -2.3963017 -12.681921 2.2389905 -0.2212838 0.06879782 4.7855926 2.4534535 3.4664183 -8.51249 -2.016553 -1.2459656 -6.677133 -3.7008169 5.5817084 -6.042772 13.854082 6.2774334 -5.088828 -1.8845541 0.8053449 -0.80734944 7.6110835 -1.2485344 3.7317526 -6.2335296 6.3514395 -1.1665336 -5.899269 -1.1072717 6.4079847 0.9439249 -4.5763946 -1.7485659 6.9982357 0.30509165 -8.301497 4.671019 -2.3022704 0.22478652 11.129591 -0.65708655 -1.1254463 -3.9411922 -3.7417507 -4.8755293 1.954012 -1.8730913 -0.7746955 -1.8117648 1.9729415 -8.492162 2.6258976 4.1812506 0.25084472 2.6226754 -1.251504 -0.5744687 8.317818 4.546295 -4.0792603 5.821042 3.9513147 4.830428 5.210389 6.212744 -3.7823806 5.1101923 0.7354862 -1.6886557 3.9994776 -12.743105 -10.0701 -2.866673 -10.665302 1.3407842 7.2305903 -4.7758927 1.9544095 -2.7528548 2.783905 12.119634 1.4189576 -6.525538 -1.91412 2.369142 1.0502709 1.0544933 0.38584432 1.471078 1.419542 -4.7411127 -0.18117028 -0.33895802 -0.38898015 -2.1710865 5.139538 4.0159095e-05 -5.3004847 2.0173607 0.64256334 5.292947 7.01481 -3.1296885 -6.902121 0.15571383 2.2761834 -5.0671053 1.5942919 -5.0791874 -1.8829029 -1.0585656 -6.76378 3.6935186 -5.3044815 -0.38521034 -4.6459846 1.4823949 0.91904473 3.9179611 3.7657287 -4.0677357 2.184493 8.0680485 15.249865 -5.6933613 4.9467826 3.9438455 1.7590032 -0.4369828 -7.0876446 -9.306136 -6.4079967 9.351237 4.590663 -0.21303254 5.4031515 -4.589224 3.051941 -2.8184335 3.1328375 3.768975 7.8185596 -6.1597877 3.147329 -5.132214 -0.76434106 2.884956 -1.0630707 4.3008327 |
52,927,153 | 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). | 5.820348 13.389453 5.1954494 -13.326857 4.2006574 -13.067954 -5.1428914 12.229692 -7.390165 6.423734 12.743928 -15.174333 1.5312446 -6.291913 -3.6174994 -7.313504 -1.587775 10.867283 -20.737633 1.1440275 -12.193916 -7.6447525 -0.554125 -23.874424 -6.8606434 12.705664 0.30225602 16.158634 -12.055493 -11.475836 2.2924516 -9.53128 -3.8833306 11.608797 14.728898 11.049681 -9.082518 27.789858 -4.033522 11.574978 -6.917453 -14.181668 -3.1991935 -8.249508 -20.52213 -0.7660661 -3.9029682 7.7618265 -1.5082996 13.624472 16.228853 7.2809916 11.064494 10.703075 11.736897 -14.395617 3.761224 -2.388359 -2.2223396 -7.5425606 -3.5224605 -21.896753 5.2700505 25.76871 9.955438 1.1735767 0.8748406 -4.0006814 9.608848 -1.148858 -1.0744144 -0.56497526 -11.544273 12.931496 -4.898258 1.3803384 -5.4193177 13.097391 2.9583926 5.006311 -13.43699 -4.429224 0.34866273 12.02236 4.143585 -0.9135012 10.565683 9.473621 25.509699 -12.338426 4.351841 10.831201 10.716392 -2.2039075 0.26931208 -0.79191697 7.098344 -2.1868997 12.437179 13.436576 13.129713 9.920344 -10.980362 -2.714305 -17.955341 7.4856386 3.773176 2.1302414 6.1226616 19.160416 -9.077707 7.88407 -16.062193 -2.651719 5.208818 -0.27910942 -5.5961447 6.565645 12.545044 15.925227 22.579405 7.407976 -17.92549 -2.0563645 8.598341 -28.515982 17.009905 22.598663 3.1599498 14.424438 21.82498 -11.091243 -10.1418 11.428324 17.671982 -4.3468494 9.188977 7.1887717 28.233644 1.4010164 -13.764073 0.7305645 -1.1119124 9.774837 25.16546 -30.525112 -8.561917 24.539904 -17.43502 4.597738 9.259941 1.7208185 -15.648059 4.905713 -10.659984 8.947438 15.061936 24.023367 31.012192 -3.2257807 -21.157763 2.9752011 -14.323113 -14.3873625 15.205335 0.46879125 17.290037 16.947695 -12.059683 14.804136 10.95227 18.572542 -1.3443434 0.44025487 -6.4671493 -2.443212 29.992138 11.716917 -21.927477 -24.818295 1.5213535 2.1133983 -10.704308 3.5011702 14.473998 8.969118 -1.8561774 2.0451908 10.788924 15.842938 5.377465 26.658947 -4.1140704 -1.2241101 -1.516602 2.5383549 3.8476439 13.060765 6.9188013 2.8583403 -15.882707 -2.9756823 8.64146 9.97722 5.6226463 -12.770682 1.2846221 0.82118547 0.48229122 5.212905 -7.503034 -2.8480148 8.787356 -16.307293 -1.9463584 0.500013 -13.671728 -1.8134915 21.58899 -6.7467623 -7.873735 10.290932 -10.31375 11.392209 -35.920803 2.4184737 -10.8867855 3.0306306 -12.351689 13.318461 2.2421293 6.768349 -11.678967 -10.893443 2.2589765 1.0070903 24.984026 0.53568184 -10.838798 0.92385155 -0.33880663 -4.932969 7.4141126 -6.904893 10.183425 5.3200693 3.3803391 -5.4847565 -5.9750404 14.368339 11.957645 -1.1573827 -2.0782952 1.6035851 3.2956672 -5.104574 10.781652 -17.918491 -12.639795 -6.2021317 3.6202946 -11.874169 1.0046844 -9.355641 13.796245 -2.1058333 1.0016207 -12.171649 14.888836 -8.62178 -8.911307 -5.487957 3.7719998 1.6799266 6.8729467 25.340422 -9.208691 -14.217371 14.199024 -5.9650407 -7.2501855 -3.9559934 -7.61318 -4.6597857 18.38417 5.3792033 4.2311044 -4.055414 12.835078 8.1988125 17.267307 2.7890952 14.622214 -3.0273457 8.477815 -16.467821 7.1982512 -0.7794633 9.375414 12.34249 |
5,280,458 | Psychosine is a glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has a role as a human metabolite. It derives from a sphing-4-enine and a sphingosine. It is a conjugate base of a psychosine(1+). | 1.5867277 8.972908 3.3161902 -6.073984 1.378047 -13.453758 -3.843751 3.3724036 -0.7673846 4.690035 5.6987023 -9.604807 -2.9255092 2.5510902 1.2039281 -3.6991282 1.0372989 0.899151 -20.742947 5.125628 -6.9554973 -9.518667 -4.597043 -12.1657 -7.6109037 7.727974 1.3862388 9.549571 -4.168759 -7.2104416 2.4625325 -4.481583 0.01905027 8.428876 15.019406 5.149095 -6.084368 13.882136 -1.6932069 5.0196357 -6.5216556 -6.860743 -1.890516 -0.94748354 -9.372707 0.96405387 -2.4859064 5.533669 -1.5137954 14.068052 8.636539 2.6823752 8.334667 3.5521753 9.30195 -5.022915 -0.09258312 3.575081 -0.70223135 -5.242195 -0.7043095 -12.965933 2.3966196 13.048539 2.168415 0.16809595 2.1395693 0.900165 0.9603955 -6.352793 1.3121817 1.6042212 -7.5990977 5.798255 -1.8110471 -0.6692231 -7.7340817 10.679686 0.1824723 3.3529284 -9.273699 -3.7161388 -0.3152166 7.817872 3.669753 -1.8471886 6.794586 3.0072439 13.623943 -7.067774 1.7260932 2.7246742 4.3649845 -1.4383656 0.23686215 -1.5442575 3.6803732 2.1163657 2.9861596 4.8620753 9.324452 3.6157 -9.290274 -1.3851047 -1.6564986 5.467615 0.9143285 4.1951923 3.4443157 7.469853 -6.917149 4.935317 -5.6106153 -3.4780188 7.839477 -4.6047096 -5.397266 5.7514577 10.206994 11.425512 14.06061 4.3420115 -10.520131 -0.52948934 5.8994613 -20.703917 12.360318 13.241905 -6.127967 7.8488555 9.388261 -3.6838949 -7.043723 8.330276 15.417345 -1.5300168 5.298423 0.6486576 16.854078 4.572594 -8.278885 1.3532135 3.3830225 5.7268734 18.777643 -15.5922785 -7.840177 15.489231 -12.4093485 1.6661016 6.837843 0.70674896 -10.406074 4.7570386 -4.4859443 6.1858797 11.181722 13.25227 19.392681 -3.1287575 -14.396207 3.5398548 -6.563018 -7.088085 9.648873 0.3624815 17.159313 9.733574 -5.802226 5.7731514 5.089854 13.124831 1.7646899 -1.7483447 -3.8369908 0.5835474 17.405552 8.665968 -10.906852 -11.843457 -4.391496 2.1593862 -9.663112 0.2659868 7.6423407 2.6208563 0.48652264 -4.5760026 6.661466 6.670674 5.1959014 13.072799 -1.2173731 0.76763284 0.7426518 5.920689 1.9099194 5.5366483 5.4995904 1.2563834 -3.1719213 -0.49613446 5.229257 6.761106 5.4455943 -6.3122888 -1.6137955 -1.3137243 1.183237 2.5146968 -1.2955619 -1.3529025 0.822106 -8.815669 -2.6768274 3.2620306 -4.7124467 -0.70528066 9.5467415 -6.6794367 -4.0547104 3.6284192 -3.2667081 7.7531905 -16.930334 -1.8709412 -10.216422 0.16365358 -3.3143127 8.614693 0.72596586 3.1975408 -2.0522037 -2.8584526 0.68511355 -1.1203628 13.885099 -0.36367318 -10.186733 -3.9662232 -3.276973 -4.404852 2.9290776 -3.627176 7.779778 5.307449 -0.16410649 -5.7074986 -4.113265 6.6622686 6.380432 1.395422 -3.113815 5.725888 5.475578 0.5897802 5.606158 -11.943383 -9.131165 -1.0338031 -1.1277618 -6.860873 0.17069313 -3.8438544 6.346364 -1.5633118 6.644096 -2.7301078 10.293973 -3.6088636 -4.123133 -2.6694176 -0.77709496 1.0040473 8.055201 17.077148 -2.368775 -5.0486875 9.868956 -0.79645455 -3.310515 -1.9107018 -1.9138511 -0.45373824 12.967136 0.116128385 -2.399969 -2.3432965 10.857085 7.1155643 7.7147026 -0.17811269 13.025715 -2.550184 4.6100497 -11.12259 2.5024223 -0.95304704 5.968945 4.862461 |
70,698,344 | (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-). | 8.156653 24.51471 5.6331034 -9.962812 6.2369003 -27.659853 -6.099864 16.61497 -0.53176457 17.947453 22.598982 -17.99949 2.5342398 8.46936 6.615154 -10.244774 11.22614 4.0485306 -40.166527 15.295331 -19.401918 -19.350443 -18.177101 -23.284113 -18.912878 11.181335 5.770711 25.697212 -10.665453 -18.241032 -0.34722412 -4.278342 1.5261947 18.540192 27.29016 13.179537 3.4063225 26.42936 0.064702585 7.908736 -11.058479 -5.8467684 -6.234086 -9.071401 -25.361744 2.34039 6.9483256 1.4953952 -4.393203 13.177743 25.684816 3.6741478 17.331068 15.532848 20.010406 -9.528023 1.5482194 -0.5287108 -7.133139 -15.904002 4.4476347 -19.043077 10.537271 25.26206 -2.834069 -0.07466214 6.5826254 1.5606742 9.319518 -2.1993334 3.7909362 6.2362294 -24.001106 11.0817995 -1.3115213 5.1953697 -20.501354 15.177859 8.933293 8.137555 -11.54676 -9.40473 0.9609867 16.939056 3.7213044 -3.2696385 11.086235 6.5352397 23.708216 -16.783915 -2.8269649 1.3536301 14.06605 2.4180465 -7.663231 -1.7420578 14.490653 -2.7243705 7.8405895 6.1978464 13.123042 10.112051 -15.993208 -3.0483427 -7.2561483 1.6605552 1.1965305 -0.04640603 11.244666 27.568377 -20.941193 -2.567009 -20.623781 -5.6923914 12.745367 -1.179876 -7.7328186 7.669752 17.367819 20.46354 27.22238 -0.6969836 -22.764555 -0.58501554 17.35789 -35.125618 34.981968 24.421085 -7.3603706 28.468046 20.688335 -5.1482754 -21.234993 22.008045 33.055218 -2.7912292 10.205046 0.66304195 35.847977 19.901932 -3.9215915 -4.949377 6.1942186 20.078775 33.317314 -34.123436 -10.050571 33.078484 -29.710503 3.680944 15.736932 -0.7214097 -30.32967 5.7269945 -10.105031 7.764059 20.514542 26.701742 34.814495 -14.84557 -22.74113 5.259728 -23.51173 -13.789284 15.326865 -10.359799 31.61418 19.537603 -18.724333 2.4435408 7.520183 17.085892 12.523166 -3.6824348 1.097153 -4.469586 33.549503 11.675196 -8.338237 -8.69974 2.518088 -0.9813383 -10.339847 -1.7170423 21.52426 4.246392 -5.2080255 -5.523261 5.6209846 3.5806596 16.97633 19.814203 4.1665654 -6.394498 -3.4278965 11.406949 7.308646 0.41816062 1.7374896 -0.30118233 -9.973812 -9.474176 14.393737 15.60946 5.281676 -1.2694589 2.9059396 -6.343694 13.370387 11.755689 1.1639444 6.23625 6.087614 -4.3125496 4.2438045 9.429409 -6.124824 2.7820296 17.584812 -4.7385144 -6.6625648 0.13512063 -13.101145 11.571861 -28.83227 -5.62024 -11.767048 1.07733 -2.3910656 1.882706 3.5787942 13.495138 -8.839264 -9.528924 0.80122644 2.320312 25.515097 -5.980147 -9.8544235 -9.09865 4.3223443 -0.6585289 -0.3867696 -6.419594 11.795305 0.8936312 0.26437935 -8.865581 -7.1197677 7.9599 20.993837 8.881587 3.895416 1.9460595 0.2186031 4.101613 11.8021 -23.00382 -11.685196 -7.5064936 -0.060428247 -14.055505 -7.223895 -5.6364985 8.74905 -2.3741975 13.024231 -0.8230058 14.841043 -9.0099325 -4.303392 4.14862 13.383692 0.1264762 19.969223 15.560082 -5.2738605 -12.563462 5.481248 -1.4833673 -3.9740064 -1.6136489 -10.317909 1.1980449 17.329544 -4.0668488 1.8895259 -10.400095 14.381282 -0.048095584 18.308805 -3.1800396 18.271467 -6.406437 6.162581 -18.713013 1.2600036 9.043167 7.4753814 9.462682 |
53,262,748 | 6'-O-desmethylterphenyllin is a para-terphenyl that is the 6'-O-desmethyl deriavtive of terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of resorcinols and a member of guaiacols. It derives from a terphenyllin. | -3.3567643 3.731653 -2.4143896 -3.5955293 2.6725852 -9.501011 -5.9506116 2.2675827 -3.5595164 1.1639961 7.9948487 -8.779072 2.0936558 12.479911 7.893856 0.008185385 4.385097 1.3683978 -11.805594 5.9194584 -3.4561749 -5.401421 2.107511 -7.7351027 3.1217856 -1.4182117 -1.4246258 9.068974 -3.2959557 -2.162572 -0.62173986 -0.8576766 4.525284 3.835443 -0.3904617 5.027538 0.83544004 1.2522033 1.0503968 -2.2500203 -1.4572076 3.1186461 0.94344014 -7.2886586 1.4855301 -4.0131216 10.278163 -5.1944094 1.9001741 7.163855 7.0496097 0.45394695 3.2660685 4.0790915 -3.563623 2.244048 -7.5227733 -5.6374006 -4.822466 -1.396497 -4.5048575 -1.9536389 -2.3745027 1.2903633 -0.34445006 -0.6951579 -0.22987482 0.7389059 -3.6902986 6.7340465 3.6989648 0.1829443 0.4702223 2.0058234 -2.6882591 -4.6968255 -7.5778146 11.130615 9.071699 8.53811 2.0951731 -5.146145 -0.13693061 -1.5619622 -0.45587903 -1.6735582 -0.0480749 -4.6781616 11.249482 -3.4850628 -1.8519475 -9.408417 -0.6607422 0.01368171 3.1782947 1.9960527 0.9155473 0.5169632 -7.470156 0.43050405 -0.9323069 -8.035346 -8.329587 -3.5771549 6.7425566 2.3773534 -1.8801407 -5.8814826 2.5822062 -0.9574907 -5.280244 -4.398961 -3.8455138 -1.9233238 8.808098 -5.30087 3.8934207 -1.7314693 1.62395 7.071539 3.1098373 0.35353318 -5.8618436 -1.7848071 10.535271 -6.613084 4.106894 6.940011 -4.001297 1.1107923 3.7815285 2.0775588 -9.1475725 -0.87897253 9.447114 6.34852 -3.3008132 -4.914801 3.3280413 6.456883 -3.4008193 -1.1197883 -2.2420788 4.9256473 11.992112 -8.215213 -2.0796757 -0.20601544 -7.8525314 2.4430299 12.00692 -5.707584 -16.479465 3.9860811 -4.657628 3.167394 5.677046 0.7383481 -0.83423907 -9.75302 -2.3491082 -0.1900439 -2.0162027 -3.1604264 9.846875 -3.6143093 13.297354 5.479369 -2.55469 -5.8682957 -0.003925666 1.054602 7.5669446 -2.2203622 3.2077239 -3.2082565 4.850475 -0.40161854 -6.030432 2.996153 7.538369 -1.8057506 -9.468908 -3.995306 4.8794985 -2.0555012 -8.232466 3.1771402 -1.9587262 2.2917478 6.514469 -2.3414223 0.7275263 -0.9967598 -8.874875 -1.6900795 5.0018787 -2.7026734 -1.4767188 -2.1355233 3.1518426 -11.589288 2.9222019 2.325215 0.6644229 -0.32366416 -1.3681953 -1.7211947 7.844562 2.6912704 -2.0869365 8.991659 0.59289956 0.14309208 4.9765577 1.4837765 -2.0591977 5.0441866 -0.17120072 -5.307205 3.0432658 -10.815004 -6.836609 -2.562195 -8.255111 -0.40135837 8.664934 -3.140079 1.58333 -5.228544 4.444293 11.250704 2.5427175 -3.0013955 -4.7272077 0.1029768 -4.084626 0.49946955 0.9303303 -3.4059122 -0.37110782 -5.9047594 -4.7408447 -0.08622301 1.3100026 -3.6950321 3.8849418 -1.3665473 -2.977524 2.9319413 -0.13561738 7.4218245 4.214523 0.27620745 -3.7991052 -1.5808904 3.1702921 -6.2345333 0.4499787 -7.006441 -1.4665052 -5.5155883 -7.7733135 5.139817 -8.531873 -1.1063764 -1.1477226 1.5149772 0.55893826 6.0657125 3.9036372 -2.1169746 -0.24409361 12.004792 11.609717 -3.5563037 5.791598 6.4435396 2.9012063 -0.70884526 -9.917834 -9.64629 -6.5107093 8.888166 5.8745165 -5.7741566 5.842469 -0.51290447 7.58209 1.168154 0.6774121 1.7627859 8.139657 -2.4400306 2.202493 -5.156951 3.2555182 -2.1923404 2.4160645 5.4491887 |
448,013 | Epothilone B is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide. | 3.9546742 7.542458 -5.7762604 -3.0147877 -6.283962 -4.9643383 -6.3210626 0.4227892 2.17951 8.423595 6.1281924 -5.493092 -3.3231049 15.490431 2.8167682 -3.2787116 12.97692 -1.3410051 -15.956051 4.9122953 -2.6486688 -14.03967 -7.4462686 -0.67246616 -9.8318615 2.51397 0.55965036 14.737114 -0.41841373 -8.428576 2.8931286 1.8164066 0.67942965 9.336398 14.66068 0.99797595 -0.79892397 3.8465118 -4.670904 -4.2712626 -4.1941037 7.3665776 8.544598 -5.013043 -3.6920073 -4.637812 4.1427026 -2.4722033 1.0282696 6.3764415 7.533847 -4.4819493 8.618019 1.7848233 3.6366746 8.546971 -3.6859353 3.2854407 -3.2139826 -1.294245 7.056158 -6.137373 -1.5998491 13.647405 -6.938263 -2.2213144 4.327048 8.961365 1.2351896 -4.903683 -3.1656928 4.614031 -12.183478 -2.7548065 2.807189 -4.69144 -9.012702 12.575111 6.9056087 6.5681095 -5.203508 -3.09645 2.4639983 8.749047 2.2999282 -4.1974154 4.3323503 -6.5671625 13.747784 -7.134969 -1.7063793 -3.1253166 -2.191801 2.6674266 -3.9054751 5.253835 2.35746 4.560445 -1.7919066 -3.9958165 4.0723786 -15.217837 -9.95705 -1.2612362 10.288111 6.045172 -4.944541 -6.477376 -3.0254476 6.8263755 -7.7221227 2.3914614 -1.7398745 -5.9934893 9.897361 -8.859025 1.266053 1.130408 6.4815855 11.216822 5.245595 0.4227345 -3.5923512 -1.7169896 11.193985 -16.885012 16.98892 2.8719172 -5.9584928 12.324962 3.667071 3.2629585 -14.137737 7.3827543 18.25316 1.9111588 4.641656 2.3809624 9.457235 13.768094 -5.3525133 -2.1214797 -2.647239 5.8026357 6.4671545 -7.6151543 -8.543355 9.415643 -11.9207945 -1.3483915 -0.065470085 -2.2377732 -13.730997 4.884213 2.251284 -5.7233424 8.984961 5.312376 8.468962 -12.380583 -8.121098 2.6226647 -7.8874497 -4.6521864 -4.7843733 -1.5747726 16.965065 8.9156 -7.786403 -5.267386 1.7175257 7.410747 4.764026 1.7863549 -5.4332633 -4.2706084 1.3910398 9.209559 -0.6214046 3.5550053 -3.005746 1.9412677 -9.684464 -1.8568008 3.4848936 -2.6796281 -6.1884427 2.5402303 2.7959428 -0.64707655 9.585396 4.695297 3.6351416 -2.649187 4.18944 -0.9347473 6.102739 -2.604128 1.5953567 4.3280954 4.7731752 -2.4376223 4.141985 12.349371 2.1065245 3.8360014 3.1913102 -3.3246303 5.7364445 4.2553163 3.8190563 2.676115 -0.589267 -4.3321633 3.2012272 5.422628 2.8757098 0.09715456 -2.0271678 -0.8276923 4.2086034 -10.034797 -4.681369 -0.10750297 -4.8154125 -6.6215587 -1.3561599 -0.82994586 1.1151441 1.9769614 1.6658566 2.7932434 5.5573573 -2.626647 -0.5639694 1.0833223 2.5224514 -0.33064705 -3.1851237 -10.169209 -3.1116924 -5.2728004 -8.826268 0.74026066 -2.5565596 -0.98172146 2.262732 2.8123307 -4.161712 -6.6646223 5.211258 4.04731 -1.697008 4.863757 0.73581123 7.441863 7.586064 -5.617253 -0.88807654 -2.524134 -9.154273 -1.1641117 -8.409607 2.1188881 -6.9640107 -1.8940266 1.7244978 0.6866647 5.6743097 2.3842194 -0.043158352 -2.755727 0.8061893 6.686516 8.742592 -2.216447 0.3888293 2.6093755 -2.4835582 -2.4172251 -13.407919 -2.5658274 -1.0465984 6.5388627 1.7399498 -8.001967 -9.530474 -1.3697133 11.381296 5.227382 2.9718835 -4.6211467 15.9155855 0.9280631 -4.539103 -16.89304 2.725636 -1.4934626 0.4252592 6.6628428 |
443,498 | DTDP-3-dehydro-4,6-dideoxy-D-glucose is a dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. | 4.8676786 13.758082 -2.6234071 0.9353267 0.7528577 -14.502255 0.33538342 7.9698753 11.694275 3.3862982 4.6673174 -6.1076727 -3.4431908 16.10517 1.9809945 -1.4396793 8.912928 -0.44287023 -23.30518 12.52084 -8.186279 -13.50292 -11.205242 -3.7421634 -9.642591 -0.108043194 -1.0231504 11.792688 -1.8154945 -7.9032116 0.44883877 0.75703895 4.6357627 9.133264 15.165994 2.6776743 2.1746857 8.004745 -4.712853 -4.622026 -5.999014 6.2538633 1.205762 -5.7869177 -7.3401837 0.14558466 4.3782287 0.116847105 1.874365 6.065637 10.917759 -6.0760713 6.967573 4.7433147 9.172019 -2.8811393 -3.473572 -1.9339433 -8.522365 -3.1408465 2.2857497 -2.8577948 3.1238298 9.990852 -5.362929 -0.08791154 1.5278872 6.661533 4.6299767 -3.6239736 1.7909753 4.913982 -11.457372 3.93719 1.6380792 -2.3620195 -13.869865 11.253466 5.382757 5.9504356 -5.9295697 -7.657273 2.3960247 3.7701273 -2.1520448 -2.9206104 10.0316305 1.4427558 9.897223 -9.458246 -2.9468353 0.489214 2.575267 1.6179447 -6.723233 1.4346023 7.9445157 -1.0777471 3.2647266 -2.9734335 4.436479 -0.9976635 -13.1465645 -2.0573268 8.386868 0.65012753 1.3613559 -4.334832 0.4806724 10.275975 -9.543144 -2.0258095 0.17373407 -0.9539023 13.02161 -4.9838204 -0.9725504 -0.77948034 9.7799225 6.109089 9.554095 1.2175691 -17.234678 -3.6356523 8.732007 -16.088314 17.742523 7.072137 -4.396798 11.2641945 5.545101 3.5739245 -15.528253 12.715394 22.039976 2.7700143 12.470601 2.3278794 11.975426 16.946281 0.2166793 -3.1779335 -1.5551856 6.64935 17.812103 -5.512551 -4.763057 17.945526 -12.530983 1.4694992 10.4232 2.8636932 -19.551088 -0.6530675 -3.3223772 3.2995636 15.627798 10.215478 10.7691555 -8.040203 -10.696528 0.9281857 -18.666397 -1.6711643 2.5346901 -8.395968 22.552666 7.2133927 -11.077744 -4.1195536 6.041547 7.6324673 9.15026 -4.475009 -1.9179459 -3.7990882 13.195788 7.9903064 4.799303 6.5100536 -4.3641376 1.1525813 -6.62325 -0.37150484 6.1142225 -4.2878795 0.50181556 -3.0005386 1.2212657 -3.573312 7.520568 6.6940794 3.452727 -0.807926 -2.8575153 6.7370515 2.202184 -4.5386724 -4.5930567 2.073722 -3.193171 -7.099249 6.709467 10.662319 7.3448153 5.7054152 0.10296464 -4.525564 4.3097005 8.749738 5.6098695 1.3253543 -4.275971 2.6003768 -2.3731964 5.436226 0.86884123 3.7545214 2.7478805 -4.635063 -4.524559 -9.031827 -4.011111 4.239266 -6.0038013 -10.126047 -5.9936614 -2.5590155 2.3188477 -4.6093717 1.4176302 5.6451874 2.5926766 1.7075369 -5.376434 -1.0864626 9.734608 -1.0564704 -5.575472 -5.7320514 0.2616069 -6.055902 -5.905591 -1.7243946 6.8165164 -2.195026 2.359017 -2.8792787 -0.9944743 -3.4194024 5.9946866 5.376941 0.45710295 2.5943677 1.2558507 7.301648 1.5153117 -13.582373 -3.948764 1.0211072 -4.9751987 -2.463855 -4.606152 0.5122927 -1.1841412 -4.4706087 3.78236 -0.86946577 2.617437 -0.39547864 3.0145566 2.4643402 3.1851652 -4.492873 12.871072 5.8401976 1.0687144 -8.441983 0.6055699 2.0969114 -0.46422344 -7.6920767 -4.6759257 3.2822492 5.27559 -12.1069565 -4.081359 -4.9278936 8.84646 0.5837106 -1.129495 -7.9910994 15.563366 -5.376791 0.3825587 -10.766283 -3.4612465 -0.41433373 1.9206814 6.0231686 |
5,460,636 | Hypoiodite is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid. | 0.2097721 0.03848821 0.24350362 -0.7259314 -0.8129967 -0.076125264 0.60450435 0.5291321 -0.13277867 0.15493292 0.61180055 -0.067472495 0.02146241 -0.023751449 0.36737326 -0.81726575 -0.28392154 -0.26362938 -0.5210761 0.69078183 -0.8100458 -0.65322113 -0.91946614 -0.19798197 -0.23624481 0.11620876 -0.15402612 -0.0067589656 0.25224978 -0.54373264 -0.25671086 -0.35467035 0.24692643 -0.056187496 0.26674527 0.046927966 0.066064365 -0.09655059 0.31056887 0.22689292 -0.66587687 -0.6010258 0.07664352 -0.14064513 0.5789663 0.62140304 0.64318407 -0.47921494 -0.8043226 -0.1369527 0.90477884 -0.07306337 0.37312242 0.7474532 0.19526759 0.40940967 0.24939339 -0.12353818 -0.1792818 0.17271288 0.35349035 -0.085121885 -0.20829839 -0.3295297 -0.1636907 0.7080636 0.4493542 -0.28830415 -0.28478247 -0.18183023 0.08027376 -0.29428363 -0.5973423 -0.60691047 -0.70974517 -0.34047097 -0.14293124 0.04226466 0.33919042 0.25648457 -0.58594507 -0.12431806 -0.40682623 -0.24216866 0.33614096 -0.23524266 0.22647458 0.26191264 0.35803097 0.3524791 -0.1925631 0.11403458 -0.43246272 -0.047206298 -0.15355437 0.39244583 0.6520247 0.035946146 -0.235505 0.3724084 0.7049696 -0.27159074 -0.25115824 -0.25999513 -0.46327275 -0.17706352 0.10255803 -0.018883184 0.113196805 -0.008688629 -0.22130288 0.096814945 0.06434747 0.3374388 0.24412823 0.40338853 0.1941551 -0.33201942 0.21371078 0.21734208 0.28437644 -0.48773178 -0.569692 0.32913148 -0.1747446 -0.22111812 -0.111647494 0.31007397 0.108659565 -0.23213595 0.51269156 -0.32919538 -0.7830897 0.2875025 0.42131224 0.559452 0.41253394 -0.66534644 0.5984907 -0.0698165 0.042575255 0.5396956 -0.17308527 0.13242574 0.8899941 -0.6914567 -0.1938211 0.76391804 0.441171 -0.048163727 0.12843531 -0.11719474 -0.41470897 -0.03166549 -0.021940649 0.10282215 0.45433927 -0.12047605 -0.6686325 0.16535932 0.12558681 0.24901198 -0.29290175 0.16676523 0.2449998 -1.1195762 0.8969977 0.34825873 -0.22300076 0.4678947 0.24742134 0.064507805 0.28359577 -0.16063565 0.25440267 -0.25400603 0.3352491 0.053702086 0.2515421 -0.030386806 0.21158522 0.16381253 -0.2193825 -0.124915525 -0.34924883 -0.038316622 -0.530926 0.90593934 0.088629246 0.20030639 0.2931538 0.5265495 -0.089174435 0.1471204 -0.61402273 -0.48474294 0.18007866 -0.1572831 0.1822151 0.012099184 -0.20012759 -0.7869818 0.5837992 0.48332414 -0.17386621 -0.26453546 -0.1442926 0.041446213 -0.021128207 0.1563449 -0.2572837 0.50608546 0.24973604 0.5581681 0.63771975 -0.6186854 -0.45567888 0.34779486 0.031522542 0.8495145 0.78560627 -0.13242178 -0.36965245 0.50103605 -0.56909674 -0.36286354 0.49051324 -0.35189056 0.30136514 -0.06956187 0.14121673 0.6573301 0.26308477 0.10681538 0.30314827 -0.30184543 -0.1892809 0.18215778 0.072535515 0.10854477 0.41562936 -0.68302065 -0.6257297 -0.036186896 0.4738999 0.2166961 0.4883596 0.23559165 -0.55230725 0.028500378 -0.11758179 0.28573522 0.7464556 0.22126558 -0.49946654 -0.094515264 0.086020336 -0.5639444 0.7957689 -0.31576297 -0.18623199 0.12359028 0.37801087 -0.08438012 0.009276092 -0.06871573 0.27552626 0.11203304 0.7849622 0.07019669 0.18447044 0.21060404 0.3626655 0.61481106 0.5883424 -0.42428434 0.4643396 0.025372922 -0.116473556 -0.064965025 -0.04577722 -0.36290807 -0.8393326 0.30110028 0.81719005 -0.43774295 -0.01669024 0.32733467 0.04208987 0.36086497 0.87733066 -0.24626999 0.22070338 -0.45743635 0.36201507 -0.28219604 0.051959477 0.35578132 0.5740544 -0.06852504 |
72,551,534 | (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA. | 13.026503 27.675314 8.841961 -17.403732 6.988836 -29.554966 -11.467523 20.099323 -8.819816 22.125172 32.434113 -23.860325 3.4330742 6.1383314 6.2721767 -16.22739 7.4967957 10.7273855 -44.934044 11.815765 -23.920958 -19.198711 -16.315998 -33.052635 -22.619719 19.661716 5.630956 32.184757 -16.151667 -21.804886 0.259403 -11.071195 -2.1759608 21.365435 35.591393 18.432425 -0.8939873 37.502647 -2.4838157 15.215587 -12.324002 -18.37588 -6.354094 -9.952632 -30.8738 3.4581628 5.3920703 3.4392707 -7.6894174 15.0988245 34.799416 7.503299 24.657417 19.351643 23.801804 -17.473713 1.7180469 -2.133716 -7.443827 -17.311064 4.4513507 -28.06585 6.785615 32.44142 6.7273088 0.0909859 7.6317368 0.54173166 11.434711 -11.123703 3.9522152 1.5159068 -23.631077 13.368189 -3.646077 6.542787 -19.667612 18.860836 10.870007 7.9345016 -16.404686 -10.2934065 2.255448 22.465578 6.1732364 -2.2708352 13.36567 9.187023 33.160107 -21.326845 0.62786996 8.01918 19.30046 -2.315632 -9.609749 -2.5291119 14.25284 -0.55213755 11.422725 14.956237 17.448101 13.758784 -18.205004 -1.4900196 -17.683832 7.302298 2.742672 0.67226195 16.469732 34.503765 -25.300417 2.9691088 -27.274096 -8.3469515 15.127062 2.1745853 -11.877353 9.578868 24.493483 28.003628 41.42674 0.37741363 -25.613071 0.5327477 24.059982 -51.575764 40.047867 35.263073 -5.189693 34.613716 29.947714 -15.056956 -21.920788 21.940271 35.200832 -4.918382 16.669346 1.6153401 43.495163 17.016718 -8.271847 -4.8155355 8.561467 23.223146 41.2605 -45.65496 -11.824103 43.292866 -34.68865 1.5034498 16.320513 -1.0803277 -34.541058 5.2963233 -13.058208 9.589194 19.766338 35.105225 44.84029 -12.750389 -28.084267 10.322921 -25.194685 -20.17528 24.79394 -7.610798 29.304361 28.818035 -22.810408 9.927902 9.343612 23.598408 8.161223 -3.2273457 0.16164806 -5.113067 42.4367 13.774484 -15.215818 -19.402916 2.3324394 4.3013606 -12.830668 -3.26961 23.397423 5.7718062 -7.809277 -4.687847 12.137834 13.5539255 16.371199 30.895943 -0.3575687 -4.634477 -5.462482 11.4881115 7.753631 5.8850446 7.5512624 2.804348 -14.056754 -9.418151 15.279748 17.765734 8.327138 -8.816547 4.0196133 -8.296082 15.15475 9.069631 -5.484966 4.932098 12.504687 -13.225831 2.799613 5.1187544 -7.5289683 -0.95979387 24.250404 -7.728461 -8.948658 5.4589696 -18.27479 12.275929 -44.866714 -3.367449 -15.526155 -3.9071512 -8.818912 9.864319 2.7399907 15.370172 -10.494287 -14.6896105 4.5921674 2.584156 36.08494 -6.9079533 -11.952134 -8.491979 3.7268574 -5.3645377 3.1721017 -11.4367075 13.495288 8.112826 3.4412138 -7.7345386 -9.760039 18.245783 25.830355 7.700138 3.850002 3.2618263 3.1435468 0.28267717 17.768538 -26.940733 -20.070292 -13.807817 4.4431744 -15.941634 -6.8258605 -10.82442 13.1487875 -3.1889935 12.27898 -6.5624905 23.57227 -10.236761 -10.651608 1.1278073 14.007328 3.1946447 17.623697 26.27026 -4.543535 -14.118654 15.03957 -5.5127697 -7.8884773 -1.9769208 -15.523983 0.26955205 25.997063 3.8628771 2.2186022 -12.407264 18.237421 7.7990737 25.35667 4.5393405 21.71993 -5.594411 11.829391 -20.753433 4.8826237 9.378147 9.04514 12.312512 |
76,972,264 | (S)-tosufloxacin tosylate hydrate is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate. | -0.25242954 11.176567 -10.062637 -2.522527 3.0327249 -13.908451 -16.873575 6.4667573 -1.519185 4.289209 9.087642 -14.899857 -5.1162214 18.481043 2.3742857 -3.6271465 8.355812 0.041067243 -19.118874 11.863955 -13.465894 -4.436014 -3.2335231 -11.610434 -0.89403677 -3.0011108 0.31733453 10.032745 -3.6869504 -5.1203113 -0.70188844 1.8095772 5.5597053 12.231234 1.1739173 6.1207905 7.7351346 6.707918 -2.377447 -3.9349425 -5.3507843 4.0795784 6.0972643 -5.435295 -6.326413 -2.9297569 11.79075 -8.981405 -0.29083693 5.465848 9.257429 2.6934724 6.2352176 6.2904305 -6.932915 2.5210683 -5.8943415 -8.263224 -8.6078 -4.869698 4.4955835 -0.16905534 -0.87717605 2.5016773 -6.897899 2.0778544 1.0473242 5.1053867 -1.3443872 7.2143836 2.3131056 1.3336496 -1.7982826 -2.4451401 -4.4529514 -6.152575 -3.7155058 14.283043 20.52868 12.9584055 4.552085 -10.587639 0.44817495 4.710111 -0.12873371 -7.0792418 0.15198985 1.9779794 17.332933 -7.9439683 -6.6651473 -12.969082 -3.00583 0.41216463 -1.9813097 5.3857403 3.671249 -4.930571 -11.799784 5.7624664 -3.8584802 -9.441569 -12.126176 -0.9962464 7.6793904 3.2166991 0.017330587 -2.753237 -0.948529 5.488842 -9.307495 -0.86286914 -0.6192216 -5.776889 13.210658 -10.642382 4.476037 5.5865216 2.8537233 14.011948 7.6532726 -5.8986754 -14.03241 -4.6823726 10.250464 -6.433507 16.445267 8.085863 -1.6148156 5.539623 11.559155 0.18223843 -18.152561 7.0873837 18.760618 5.902199 3.6971493 -6.858913 5.153151 11.625609 -4.5778694 -1.6726277 0.9650778 6.9452677 17.013027 -9.647215 -10.029749 10.229069 -10.260294 2.8306313 13.295656 -9.688485 -13.179759 2.1522794 -5.230431 -1.4298623 12.96648 3.191119 2.0680459 -10.01659 -2.209433 -5.377825 -13.105856 -1.5865072 5.2815037 -12.259281 20.6985 2.6045487 -6.271795 -5.2428093 0.27055413 -5.569686 18.258348 -4.232128 8.2199135 -4.0193324 8.384416 2.9778798 -5.1459 4.5760026 12.578369 2.6869333 -6.897605 -4.675943 11.043362 -0.3659463 -9.772269 4.5791035 2.223781 2.0879798 17.946072 -1.9893534 0.20448843 -2.954603 -8.891912 -4.454836 3.5568752 -3.8020926 -2.845687 1.05932 4.4458027 -13.479223 2.314069 4.784622 0.3391948 7.915614 1.0907816 -5.3904295 12.302258 9.537303 -3.6010342 13.598925 3.5706975 9.133774 13.499829 4.2967587 -2.494463 1.8776015 -9.89587 -6.266973 4.495989 -17.794132 -14.698802 -4.5488305 -11.642624 -5.3599577 7.388485 -5.0258045 6.6219926 -4.652099 3.0278192 18.867485 3.9390223 -3.5121503 -3.1256852 4.1729183 -1.3516972 6.157327 2.5409942 -1.5838668 1.872753 -13.207725 -11.619389 7.385098 -3.6950557 -5.434381 11.173533 4.1348457 -11.13749 -0.07076331 7.3176913 12.011656 11.7894335 0.43300384 -12.716262 0.9985473 7.0358233 -11.9650545 5.5254946 -11.944192 -3.9141912 -4.2838955 -7.1637645 9.313538 -14.128812 -5.187252 -2.0613217 0.56522113 0.104614526 7.766062 7.231063 -0.89181113 2.206491 14.214767 22.152744 -8.990527 4.192679 2.8036773 -2.4533317 -4.0749183 -13.841658 -9.173557 -6.5742164 11.355769 6.741759 -9.790025 3.8008385 -3.4492078 5.971703 -0.914191 5.4392123 -4.4709077 18.244194 -7.530427 1.8697486 -14.136603 3.0454185 4.2224655 3.6664107 8.286495 |
146,037,371 | 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+) is a primary ammonium ion that is the conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one. | -2.7022824 2.102384 -2.240315 -0.3543703 -0.031775564 -3.6012852 -1.4166949 1.3501909 -1.624712 2.3559158 3.4446366 -5.5044374 -0.2723003 4.8049974 2.4922645 -0.72930264 2.8214686 1.001523 -5.9774637 1.4097872 -3.7825794 -4.851856 -1.2965118 -4.217972 -0.55345726 2.0148091 -0.7986589 5.2523913 -1.6302434 -3.0677044 -0.63039714 -1.9061055 1.9758767 3.164492 2.35306 1.625093 -0.5446258 -0.11010624 -1.5035654 -0.8245132 -1.6657783 0.79159355 2.4013932 -3.8911664 -2.9519296 -2.0580697 3.5827386 0.8224907 0.76926076 4.1061153 3.7563586 -1.6392888 3.009979 2.5409846 -0.70574677 0.95706713 -2.4764724 -1.6769218 -2.4116404 -0.030978952 -1.2031107 0.24177966 -1.0674077 3.2148945 -1.7160099 -0.7182071 1.4558296 2.2440124 -0.4271038 -0.15615608 -1.2942476 2.3567939 -3.1153533 -0.67415303 0.38786128 -2.9311633 -3.5169609 5.5694437 3.8555055 4.2476997 1.3214881 -2.903072 0.79632896 2.4929287 -0.25857195 -0.79007226 2.3064325 -2.0335624 5.328344 -2.0224366 0.7772888 -3.6010683 -0.24814206 0.114809826 -1.003742 1.9741488 0.8599115 1.4832402 -4.5972795 -2.1516438 -0.035539985 -4.026588 -4.797123 -1.160074 6.626272 1.617064 0.12151855 -3.8502398 0.2728197 4.0443754 -4.1893625 -1.9494371 -3.4557807 -1.5428883 5.5484204 -3.3878763 3.4552596 -1.4105573 2.4077697 4.8783293 1.7901299 0.24657726 -5.4200397 -1.6453266 6.5325127 -6.9112988 5.569981 3.3732884 -0.19715221 3.0968382 3.9010623 -1.1527946 -4.5998645 1.5407928 6.0228744 3.380604 0.99413145 -1.625409 4.474247 4.037266 -2.191594 -1.001511 0.6945858 4.5005274 7.1400375 -3.5733244 -1.8639106 2.8622835 -5.142982 0.13334534 3.959998 -2.3992412 -9.489876 0.23079132 -0.8465377 -0.20908761 5.1125355 1.5138842 2.0809178 -5.652338 -1.3600698 1.2403656 -3.805676 -1.3915982 1.5069427 -1.738131 8.368914 3.453548 -4.441475 -3.352386 0.28384796 2.821373 3.9111748 -0.9731975 0.9301779 -4.0384083 1.8309921 1.9036168 -2.9525313 1.053091 1.8290372 0.2603172 -4.416468 -2.8762133 3.4759748 -1.934096 -4.52626 2.6208532 1.7035365 0.43087995 5.608695 1.5024617 0.33649367 -1.656189 -2.2075462 0.4019013 2.7705932 0.13765016 0.44635904 0.29192597 -0.19816497 -5.101124 2.7609882 3.9017386 0.5095866 0.45280278 1.204561 -1.6344672 2.715999 2.1062956 0.30140886 3.9051394 0.87071997 -1.7072239 3.4748018 1.1398885 -1.1052933 1.9720749 -0.48670202 -1.4073004 3.342733 -6.9630437 -4.1271167 -1.2086279 -5.6827335 -2.1246326 2.303723 -1.6093048 -1.2252624 -0.5302465 0.65733844 5.8512406 1.1124989 -1.4177876 -1.208744 -0.35960484 0.92103934 0.10651009 0.55859464 -1.4824508 0.786998 -2.3447218 -2.7115378 1.2213382 -1.4589958 -3.2286043 0.6985116 0.9468973 -3.0012803 0.8839005 2.9896832 3.3373237 -0.57542527 1.333531 -2.0913568 2.414839 3.07015 -5.001822 0.42100167 -2.8552866 -2.106888 -1.9867531 -5.777572 1.1143506 -4.3646493 -1.3014643 0.51020044 1.6505015 2.8051052 1.8856136 1.003025 -1.922797 -1.340913 5.8355193 5.9360447 -3.278161 2.1137552 3.9733243 -0.35356674 -1.9718735 -6.214532 -4.735958 -3.4552948 3.8001213 4.0282927 -3.3078144 -1.1790259 1.1308932 6.4138727 1.4504027 1.6420716 -1.8411578 6.6994524 -0.57337654 -0.006880928 -4.8454523 3.0344338 -1.5665238 0.42388737 2.1372104 |
46,885,917 | Platensin A4 is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a tertiary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin. | 3.5451834 4.8654265 -2.5950143 -6.1838865 -2.2528126 -6.3645315 -3.9548106 4.3659625 0.9458918 6.5080485 8.342398 -7.7715473 0.13144825 8.051141 5.1553655 -2.6496453 12.170928 -0.08294059 -13.627567 5.1484356 -4.6009116 -14.611253 -4.8225384 -3.3768342 -1.669449 1.0526379 1.8937395 11.826653 -3.4576602 -8.492143 -0.47225797 -2.6463745 1.442443 8.288812 6.596254 3.9917297 -0.7396207 8.086848 -1.835848 0.8609347 -4.6594586 2.9089315 8.37257 -8.785246 -3.5523965 -1.0889974 3.485939 -1.2138268 -3.763755 7.83915 8.244029 -3.3100626 5.713938 4.7526374 0.24771795 6.8418097 -4.15078 2.5507438 -2.7355 -2.6364412 7.72968 -5.74999 -1.8679453 9.074449 -5.1615267 -2.1088383 4.1246586 6.106618 0.049172997 1.1407595 -2.3497145 1.1892933 -8.468232 0.30148154 0.9097656 -4.592236 -2.9771278 8.754066 7.4742427 9.476568 -2.8193846 -6.0154934 -2.0163677 7.884934 2.4541059 -5.6675186 0.9296844 -2.8722546 11.179919 -4.371897 3.0234168 -1.1458611 -2.7764895 2.8616517 -0.15268546 5.7794685 1.9140705 1.0814241 -9.240751 -1.8279135 0.37008548 -9.107568 -9.906259 -1.8243319 7.808218 3.1411965 -3.6449444 -10.066096 -2.79765 6.9098797 -8.979604 1.0620729 -0.6732011 -0.31837878 8.418485 -3.726885 2.7816317 -1.8729326 3.0105495 10.613851 3.9254706 -0.24228305 -6.8118043 -2.5082674 10.879178 -10.35955 9.9071245 5.1449113 -3.9100976 8.024536 4.9318323 1.0402696 -10.812442 3.5117426 11.500006 4.2363367 1.4083719 0.08059414 10.790818 9.831159 -3.5299067 -2.5587404 -1.1164056 5.060366 6.7262588 -9.161981 -7.9499044 4.988197 -7.03379 -0.110041276 2.3200252 -3.1298904 -12.729496 2.288958 -0.52501225 -0.33617422 8.545233 4.6648006 5.3528547 -7.257897 -6.7098856 0.3015862 -5.8350625 -4.606707 -0.62939584 -4.1121783 14.018965 5.4223733 -10.187007 -5.6555524 0.58251476 5.4789176 4.3721404 -2.001371 -0.21102288 -2.9453638 4.226243 5.2666516 -5.9398975 2.0799198 2.75194 0.4627113 -10.489108 0.023700133 6.8236966 -0.07334487 -9.96085 4.702696 -0.06413068 3.273826 9.778327 3.9322748 1.6898427 -4.627661 -1.8689696 0.029644117 8.863655 0.5161145 1.2477736 0.5970751 -1.0072328 -5.663832 4.1157765 8.353314 -0.037601504 0.9674182 5.9251795 -1.7700298 5.682427 6.2289987 -1.5548955 5.8410997 -2.1903183 -6.5640025 7.3456726 -0.5922842 -4.4444604 -0.94336224 1.613172 -0.23801573 4.6618743 -4.9204836 -7.33714 0.8689486 -5.999726 -4.195162 1.7984145 1.224435 1.8447046 0.81341213 2.3059516 5.914351 0.12128207 -5.2237573 -1.696054 3.0144336 3.1367583 -0.62547314 -2.0144238 -9.397764 -0.7950813 -1.3345749 -6.8078194 1.8496636 -3.3358352 -5.368807 0.5303931 2.6869557 -4.3940935 -1.8173637 5.16023 4.4676914 -1.1100949 0.93417823 -2.7485554 3.78177 7.4381304 -5.4539576 3.5739317 -4.6822205 -5.4236197 -5.2903204 -6.2826066 3.2037075 -5.694155 -3.587684 2.4935412 -0.5371194 4.2112308 -2.1658702 3.0265462 -0.4592628 -0.937204 12.583118 9.203627 -2.0567138 0.36043227 5.727317 -1.290103 -4.1084905 -11.626751 -5.0373116 -1.9828928 4.23061 4.3726287 -6.701734 -5.5160275 1.3726503 10.227626 2.1937659 5.852018 -3.40961 14.328625 1.8934865 -3.0549557 -11.953954 7.0021114 -2.3946266 4.351277 8.116752 |
72,551,519 | (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-). | 9.047462 28.529238 5.3255854 -11.62532 5.767301 -29.693275 -8.660146 15.329029 -5.360576 20.381489 27.684422 -20.631262 2.8069015 10.649155 8.085098 -10.461299 11.943353 5.915756 -44.38291 17.122562 -20.063723 -18.460756 -17.088434 -24.865667 -21.738451 12.394133 6.2079263 28.870922 -11.537649 -18.87165 0.92526317 -5.802941 -1.6664673 19.400608 33.192177 15.455849 3.3590567 28.192776 -0.6788614 8.438862 -10.054734 -9.210436 -8.006972 -8.817946 -27.592407 2.6718702 6.739608 2.5050735 -5.108339 15.55473 28.567734 6.468429 19.497349 16.26876 20.906988 -11.557474 1.1608217 1.4255139 -7.540318 -17.953587 5.0014496 -22.870995 11.149497 29.365149 -1.022975 -0.03560955 7.971793 1.3666723 9.510191 -6.695056 4.9059386 4.858209 -24.169767 11.779996 -1.5082536 7.592036 -20.008245 18.599976 10.323288 8.978515 -13.011295 -7.4805703 2.7856526 20.582987 4.82301 -4.260105 11.601314 5.4606414 27.84191 -19.205667 -1.9319102 1.143672 16.079243 -0.0890791 -8.344795 -1.4689413 12.314242 -1.4488457 7.7428575 8.065057 15.090897 10.690717 -17.526339 -3.3255813 -8.742698 3.7501385 0.19124196 2.8291574 12.06483 29.586647 -22.905642 -2.8144324 -23.711426 -7.9269905 12.892891 -0.7683984 -11.958864 10.932971 20.164576 22.529457 31.585913 -0.14209804 -21.719053 0.76416135 21.120325 -40.446453 37.955563 29.645306 -10.644188 31.355684 23.623697 -7.6113725 -22.208416 21.829689 35.06609 -5.672876 11.498328 0.45324928 38.147896 19.740276 -5.2986455 -5.9077296 8.14843 21.057848 36.30219 -37.835335 -10.413107 36.189808 -31.930836 2.6815405 15.421928 -2.3806453 -33.906376 7.094361 -10.923547 8.021274 19.631289 29.8609 38.186256 -15.073548 -23.902115 7.193055 -23.483068 -14.802784 19.001822 -8.691559 32.206264 22.013058 -18.034502 3.7018645 6.226795 19.436333 11.939515 -2.8190591 1.3878868 -3.391604 36.570152 11.942213 -10.206143 -9.943705 1.3794606 0.60255325 -11.109806 -2.351698 23.470463 4.167837 -6.0322347 -6.280904 8.742685 6.1678963 17.05821 22.693153 3.7680156 -6.455536 -1.406788 14.407856 8.969438 0.7821729 3.8637316 1.1948084 -7.406299 -8.318106 14.653604 14.633351 8.113224 -3.137501 2.9079049 -9.874383 14.980634 9.856362 0.9726751 7.6701837 8.815099 -6.3293056 4.081802 8.3756485 -4.113897 1.0071646 18.561338 -7.295701 -8.168349 1.8667294 -13.342454 11.707506 -34.315678 -4.4996066 -15.554619 -0.2519014 -3.8018894 4.8258524 5.3990254 14.325143 -7.726768 -11.245061 2.996578 1.8783402 28.588192 -6.5885434 -12.677808 -11.859469 2.9311898 -1.6869853 1.2216938 -8.167201 12.655918 4.183228 -1.9864752 -9.025722 -8.461203 12.557801 23.751753 10.419113 3.9822633 3.6855872 1.8350015 1.858616 14.855122 -23.28218 -15.595178 -7.989164 1.6799474 -14.200064 -8.571337 -7.316815 9.238658 -1.750599 16.261177 -2.279786 18.44681 -9.06455 -5.5735903 3.1531882 10.549804 -0.5959707 19.790369 20.233368 -4.7730556 -11.572853 9.576492 -3.5168521 -6.0295806 0.6053328 -11.505753 3.891545 20.37656 -0.8360441 1.4006976 -11.355973 15.935123 2.4161065 17.513134 -2.6672204 20.258123 -7.5941195 6.9874024 -19.469715 0.5506097 9.422898 6.9711685 9.033046 |
3,294,375 | Picolinafen is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes. | -2.5752208 8.605985 -3.3633466 -3.782703 4.3491287 -7.7965946 -12.236039 2.5939267 -7.1727266 4.452556 8.601238 -5.911841 0.57080907 9.633087 0.8160512 -1.4122092 5.304434 -1.4450153 -12.249674 7.6957374 -11.250604 -0.9418825 2.250717 -10.06456 -2.1895545 -2.3208058 0.9541137 7.265086 -0.02528736 -3.3281264 -2.5714219 1.9504263 4.6209655 6.3147087 -3.2959867 5.4229355 10.378465 2.6279144 -1.1649779 -1.183844 -5.234058 3.2803814 1.6214628 -5.5490384 -5.9305086 -6.703759 10.317896 -6.92224 -0.70662713 2.422428 9.874416 5.7202215 6.1251984 1.921519 -3.4928868 0.69133085 -1.185688 -8.457326 -7.2919416 -1.1448014 2.5202677 1.2999109 0.015130352 0.4009875 -0.8239054 3.7331655 1.5303233 -1.1126162 0.75383115 4.716067 -1.6121017 5.6345706 -2.3226762 2.652613 -5.7363396 -1.6095765 -2.9007382 5.4384794 10.509135 4.7502584 6.7562766 -5.253601 0.35308337 -1.8964162 0.45049074 -4.5758533 1.5533246 -0.43579224 11.901826 -0.968277 -7.527029 -13.993318 0.33937895 2.3465304 2.033778 1.5336326 3.9439044 -2.348356 -9.2851515 3.7653115 -0.61471874 -3.9917912 -3.312655 -3.7376432 0.6298955 4.351834 0.2233235 -2.3069153 1.7024537 5.3549914 -6.4870157 -5.311945 -4.2927446 -3.867758 3.2567794 -6.532244 1.1577822 3.5824647 -0.42054725 5.141863 4.7713795 -7.1401415 -7.4739633 -3.3914618 8.667158 -7.580816 10.156021 9.700695 0.82438546 3.546053 8.6944275 -2.03846 -13.002046 5.374177 8.628054 6.5554523 -4.1004343 -8.241493 0.37703034 4.221345 -1.8759243 1.1357796 2.6376162 8.008652 13.310025 -13.202604 -4.0889797 4.2198734 -9.446531 3.9393246 10.021769 -9.888459 -10.532403 4.9941974 -3.0675154 -2.6052322 5.5664454 2.5621512 0.8073603 -9.146402 0.4632884 -3.2924433 -5.6880407 -2.0092077 3.2903845 -5.036485 15.09203 1.9301267 -3.969898 -5.571493 -2.3301542 -4.45531 12.376567 -1.5576996 10.093799 -9.002353 8.344994 -1.3704946 -7.664523 2.2489321 14.049587 1.1632255 -4.23764 -2.1655653 9.108386 1.4500492 -11.371395 3.3016057 -0.00884933 2.2509127 15.269964 -2.8445454 -1.2100025 -7.838824 -5.609161 -4.5885696 3.9775298 -0.9107742 -2.6669865 2.0072854 2.811009 -9.769559 2.0128028 3.023979 -0.7073668 3.3455606 -2.8008823 -3.0221124 10.065607 4.9609213 -3.8747196 10.172432 3.3254826 6.3638725 10.389176 5.2308173 -6.600721 5.7376804 -5.582554 -3.8515942 7.130088 -12.618203 -12.207856 -7.1221075 -9.680111 0.7893777 8.6737 -2.3014178 3.4930642 -3.17696 3.3804858 17.109753 2.7093513 -5.6893473 -3.242806 3.7402356 -3.879462 3.796227 3.5169723 -1.038575 2.5581093 -4.3569083 -3.6085832 4.7774267 -1.0052973 -2.928988 7.797076 2.492394 -8.848777 3.4872217 2.465151 11.681463 10.965647 -1.9968065 -11.764092 1.3487353 5.304649 -7.7062364 2.830447 -8.015299 -4.2273393 -0.8904526 -6.3633456 4.487134 -9.9623995 -3.7059562 -2.5334585 1.9242803 0.98630714 4.592995 4.8844457 -1.1714692 5.013909 9.311584 18.183758 -8.594936 4.129316 5.9683013 0.10235678 -0.5992676 -12.077203 -7.8437304 -9.387968 9.5889845 4.557334 -1.8829062 3.704497 -6.86427 2.678092 -0.8284115 4.53748 3.1422231 10.294382 -4.2503524 3.914864 -9.255705 1.1964235 6.4997473 1.5440679 6.374791 |
101,864,665 | N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide, a homoallylic alcohol and a primary alcohol. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate. | 1.107924 5.6192675 -0.04280871 -5.1271114 -2.9079309 -5.459084 -3.884387 0.44598007 -5.392069 4.411943 6.46167 -7.8923087 0.65399724 2.5917535 -0.8500214 -2.1011982 3.5519428 0.8819017 -8.475138 4.612698 -6.035241 -6.0458827 -3.1330366 -6.949022 -4.504223 4.263933 2.4763315 9.954084 -1.8761681 -5.399433 1.1406379 -5.2565694 -1.9561224 6.319374 8.875626 4.1293077 -2.6451201 6.029363 -1.4470206 5.3428135 -2.8390908 -3.8322818 0.2640205 -1.6584908 -6.1821704 -0.9242023 1.178236 0.82543445 -1.8043969 7.3456807 5.5552583 1.9093648 3.337101 3.5975266 3.2825453 0.010238856 1.4961278 1.9125125 -1.4078369 -3.1249352 -0.73782146 -6.299843 1.3190596 8.590365 -0.75295925 0.25560182 5.1347914 3.7448788 2.4473474 -4.2683716 -0.49402392 2.6579845 -4.7516747 -1.5844353 0.67337084 -1.881084 -4.2590957 7.1537194 2.2738082 3.9741564 -4.807423 -2.7980134 -0.7628535 7.0476184 3.7662895 -2.7787244 -0.15706778 0.33942774 10.280922 -6.0797358 1.401489 1.3139813 1.8419749 0.66543794 -2.8082511 3.3930805 -1.3881308 1.9321985 -2.0313592 -0.475456 1.9132159 -1.5051904 -6.581186 -2.3374333 1.1598707 0.4168665 -3.3513792 -0.79633534 -1.2068628 7.4460115 -5.6063886 -3.87893 -6.8838587 -1.3608813 2.4950573 -1.484025 -1.3004051 5.107663 4.1666107 7.1342597 5.9752917 1.5015484 -3.3366787 -1.1863827 6.2383547 -10.994788 10.756577 9.3922615 -3.364421 5.8903594 9.069136 -1.488508 -6.710167 4.8941436 7.9645762 -0.12879154 3.2820988 1.9430597 12.03606 3.902689 -3.1600566 -1.7873328 0.10065391 5.852442 6.705944 -8.574149 -2.8294783 6.579183 -5.085543 -0.034595862 -0.18509582 -1.0091898 -9.101859 0.9699361 -0.797015 -0.8205297 6.2984977 3.9834225 10.248042 -4.9513774 -10.543125 2.661931 -4.4659114 -6.353678 2.070639 -3.9576333 8.333347 5.9346538 -5.7783957 1.6918821 -1.3454697 6.3715773 1.6019818 2.0228393 -2.5771408 -1.9724622 7.227706 8.362185 -6.950969 -5.5999475 2.26639 0.87644684 -6.3248954 2.7674289 6.5682654 0.36904177 -1.6624326 1.4676547 3.3954866 5.11037 4.47185 7.2714224 2.939115 -2.3906145 0.10778692 2.7970655 5.327407 3.438257 2.3646882 0.46870732 -1.2403574 -1.2776504 3.8881721 5.5978966 1.2965832 -1.1606898 2.91986 -0.083815426 1.0775647 2.4638557 1.6837643 -0.2669087 3.097446 -4.315849 3.5896497 1.0571729 -3.7988033 -4.50838 1.8457452 -1.6939038 0.3181865 2.051163 -5.3528147 4.579196 -9.486806 0.08235704 -3.7885222 1.2851989 -5.7176123 1.4048939 2.753127 -0.02179721 -3.0645146 -3.0904 2.3632963 1.5087326 6.3838735 -0.9288145 -4.0632334 -2.3606365 -2.2274752 -1.2946023 -1.053362 -0.50004834 1.3371563 -1.2668982 -0.7485544 -0.35098207 -4.18859 2.4258025 8.662722 2.1371582 -2.308107 2.8260062 0.47425476 -1.62067 7.6574287 -3.0042424 -2.8663065 -1.6452851 0.012861669 -5.470052 -3.4543033 0.11363719 -0.43555945 0.7593475 3.8845437 -0.7749514 7.162521 -2.8845966 -2.644707 -1.7620182 -0.26753533 1.9409081 5.433755 3.168516 -1.0791031 -1.7109438 0.63483584 -4.5035977 -7.387243 1.7349436 -0.46173632 2.4223092 6.959288 -0.65012515 -1.4859935 -1.216198 6.5996695 2.3249347 4.925799 -2.7255023 7.6011243 -3.364115 -0.40573138 -7.454875 1.9764 -1.4305687 1.831377 4.5240965 |
124,343 | 5-hydroxyimidazole-4-carboxamide is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by an aminocarbonyl group. It has a role as an antineoplastic agent. It is a monocarboxylic acid amide and a hydroxyimidazole. | -1.367683 2.5140548 -1.5017153 -1.3538609 0.95615494 -4.038834 -2.080376 2.1088061 0.30890286 0.61687136 0.90364194 -3.339775 1.382886 1.5771062 0.95224005 -1.0253046 0.72027063 0.21342716 -6.1191797 1.9635454 -1.2970438 -1.7647706 -1.6954082 -1.9414376 -0.35165513 -0.6679765 -0.34724057 1.5082362 -0.9351404 -2.0336387 0.02490922 -0.33367312 1.576033 1.7717222 1.8437235 1.0807208 0.0022527575 1.4342437 1.84408 0.7757458 -1.3398347 0.3330568 -1.4589825 -1.9310666 -2.3282232 -0.45620933 0.86038274 0.18356144 -0.2603311 1.8064705 1.937018 -0.48845074 1.1575897 1.9846985 0.37667912 -1.1820207 -0.7505046 -2.3426816 -2.3915915 -1.3895692 -1.2728542 -0.28113484 0.81050694 0.40411967 -2.6639955 1.1612554 0.1399573 1.8364261 -1.330017 1.8068916 1.2814628 1.2164795 -2.7960877 -1.7196734 -1.5317378 -0.36705112 -2.5240629 0.6218404 1.8594271 4.5515566 -0.011539236 -1.4280668 -0.47572756 2.537771 -0.27215797 0.19485056 1.4453995 0.029963033 0.6466955 -1.1191028 -2.3785148 -0.2550046 -0.6385841 0.47944742 -0.8809613 0.3632155 -0.42903027 -0.5350739 -2.2571242 -0.85736114 0.5564443 -1.3070328 -3.1463377 -0.8332836 2.3100162 -1.4264416 2.0651693 -0.95715266 -0.7534893 0.8724142 0.08820963 -1.479522 -1.1058921 -0.53322744 3.6611786 -1.9644724 3.0019162 0.79396296 2.055122 2.7450747 1.4065983 -0.9078171 -3.572374 -0.15454921 1.8543415 -1.8380129 4.143983 1.3779013 0.8470359 1.5925088 3.4067876 -0.07438991 -3.8035383 1.9938579 4.929205 1.4540858 0.018257111 -1.9493574 4.4122324 4.5072017 0.2138409 -1.928884 0.3274292 2.8254442 3.4503555 -2.3387988 -1.0879116 2.236701 -4.298727 0.5518155 2.471717 1.3849889 -5.821107 -0.3755085 -0.2758565 -1.0146917 4.2084045 0.67662835 1.0819182 -2.9400136 -1.2848012 0.5915681 -1.850305 -1.255276 2.1377115 -4.267748 4.519185 1.5185791 -0.6952436 -1.4351301 -2.1360457 -0.21169275 3.5075958 -1.438662 1.7021549 -0.9219322 0.70845723 0.84900093 0.06510529 -0.21533576 2.067783 -2.103571 -1.1373377 -1.4475042 3.052265 -2.3869193 -2.4316478 1.0702845 -0.096932955 -0.0813511 6.077886 1.2864705 -0.31104273 -0.48489162 -3.3589668 0.69244593 1.2642341 -1.3174529 -0.1430847 -1.2831256 0.68549275 -3.9406362 1.4796593 1.5568656 -0.81199265 0.89850086 1.590577 -0.021963395 3.0353217 2.7940118 0.45924443 3.4168446 1.239904 0.9865371 3.2725177 1.686836 -0.3564594 1.7729896 -0.17050275 -0.17530686 0.5794014 -3.5177782 -2.2143035 0.20799074 -3.395061 -0.4765925 0.6241021 -3.161574 0.25255615 -1.8189663 -1.1691535 1.9880064 -0.81502086 -0.90165645 -0.16312714 1.080688 1.1583757 -0.63737404 1.2382216 -0.46520013 1.4721828 -1.5733708 -2.7687414 0.2606119 0.47951627 -2.3101673 1.1734734 0.8325609 0.24715409 0.46366954 2.9574914 0.88049686 -0.4905137 1.4151058 -1.1362038 2.2564306 1.4153378 -4.6471066 1.1262243 -1.9345971 -0.74725586 -2.6173446 -1.9968988 0.5482399 -1.9448997 0.50805193 0.6968911 2.420178 1.0191412 0.28158957 -0.32674176 0.7302016 1.4568456 3.6217563 2.3528454 -1.9217465 2.0571837 1.093374 -0.956504 -1.4170777 -1.1940411 -2.0588048 -1.0436136 0.4433969 1.2566305 -3.0386472 0.71924675 -0.2033642 1.1180868 -2.674257 2.0273404 -0.5876877 1.1333511 -0.75789165 0.19293827 -1.7555422 1.0676144 0.4691416 1.372719 1.5598047 |
21,756,330 | Dibunate is a naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid. It has a role as an antitussive. It is a conjugate base of a dibunic acid. | 0.16020773 -1.6011481 -1.3669857 -1.5517493 -3.171606 -4.463631 -3.811971 4.966723 -1.716099 5.1500025 8.183465 -4.3699107 1.1275102 9.7280035 5.054779 -3.9241164 8.835787 0.42528868 -11.27353 1.5234131 -7.1648984 -3.3234491 3.3615284 -7.6919374 -1.7480668 -4.4876513 1.371507 9.7247505 -7.222654 -2.0940895 -1.018342 0.38874334 4.571598 8.768158 0.075468704 6.639358 4.872823 1.2295959 -2.2939844 0.7794386 -0.52879626 1.3782064 2.2931428 -5.5773053 -1.954279 -0.22733006 12.469183 -5.1144485 -1.7164862 4.965982 5.595795 1.240957 7.2378893 3.0329494 -1.2475181 6.528504 -3.4549098 -4.266868 -3.4926856 -2.5177917 4.3505006 -2.2928824 0.95745754 3.0085113 -2.967398 -1.2364287 3.0221643 2.4379034 0.31441742 2.39597 -0.11979754 1.7135519 -3.641849 3.7446816 -0.69032586 -1.0233924 -5.902285 4.291013 9.896976 5.6064315 2.3192253 -0.56922275 1.1086872 1.911058 -0.11955303 -1.8967162 0.31577247 0.5127753 6.9972224 -1.3043438 -1.7411294 -6.325518 -0.35393083 3.3362815 1.9704615 4.63464 6.14988 3.3829544 -2.5630429 4.180984 -4.3469167 -0.93824303 -0.4668082 1.4014664 0.86411405 0.32485247 -4.011281 -0.94934106 5.1752386 4.235605 -10.010461 -4.208302 -5.485675 -6.5273695 1.2389493 -0.109676525 2.4092643 0.48761982 -0.3415838 8.470367 2.12371 -2.0148768 -2.1442752 -4.69897 3.6300662 -5.9967523 5.43521 4.0291886 0.5312482 7.467519 4.0585876 -2.7569337 -6.1820893 0.17457783 2.927412 1.7573551 -0.6321855 -1.0269511 2.0797727 5.5602813 -8.624058 -3.1880383 1.2138444 3.5094903 11.370767 -7.872067 -4.5832005 3.9216352 -6.6428537 1.253089 6.5529213 -8.555059 -9.766659 3.552516 -2.5541923 0.13116887 -0.92992973 0.33758518 1.6919721 -4.729838 2.482375 0.84467506 -6.5140114 -2.0316617 1.7357137 -0.26930186 7.3049808 6.4231224 -4.2966175 -5.304727 4.8652105 4.160092 3.9853897 -1.0821372 3.66806 -3.831459 7.835744 4.839347 -5.1867914 1.9260807 8.628321 -0.9230614 -3.0847204 -0.176138 2.1441102 -0.44679695 -5.1568837 3.7430015 -1.1250381 0.0464831 6.1949325 -0.15734477 1.5338422 -1.5400771 0.54944587 -0.8059529 0.82650954 -4.452424 -1.3178332 -0.16574103 0.26671752 -9.723478 3.9114497 2.144436 -3.8903425 4.7111917 -1.9046783 -2.499774 7.3633003 2.8164387 -0.047674865 7.226858 -1.4088914 4.8854704 4.0743003 3.3501523 -0.91815805 4.4331427 -0.8392116 0.32716826 2.4322307 -8.150114 -6.7072 -3.218782 -6.173014 -3.5761628 5.7348194 -0.39810324 5.481609 -2.7361093 3.5185425 11.9647455 1.6040629 -0.5284395 -1.9237161 0.08234182 -0.55516446 1.480964 2.340172 -3.0406883 2.1981554 -2.0457678 0.13551626 -1.4904635 -1.2795134 3.26 6.748449 0.0028634332 -5.697223 1.8624736 0.4890592 10.253974 7.987982 -0.1739083 -8.370784 -1.1986048 1.48542 -3.54768 2.4231887 -3.7246294 -0.33188254 1.0688434 -4.627139 1.5605147 -5.628716 -1.9337938 0.02768632 2.058865 2.6710234 5.7208424 4.856024 -4.5450335 1.4103465 10.093453 10.141375 -6.6448936 0.24745487 6.9655437 1.48959 -1.2103169 -10.631733 -5.8767295 -9.767714 6.3238106 6.265199 -3.9985428 2.2657423 -2.7128804 8.377576 3.4122477 7.662608 1.515741 10.895656 -4.8537393 -0.30044073 -6.857673 -0.4636006 6.987812 2.4693499 1.267906 |
16,126,783 | Aspirin-triggered resolvin D1 is a member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent, an antiviral agent, an analgesic, a TGFbeta receptor antagonist, a nephroprotective agent, an anti-allergic agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. | 6.374005 13.403346 1.2698661 -7.306333 -5.016649 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.60828 -7.762261 5.753206 6.42439 4.390852 -5.619941 7.4999285 5.161186 -19.337046 6.6083274 -3.9910598 -6.718815 -1.79422 -9.097173 -9.352565 4.7156496 8.036781 13.6016245 -6.397451 -9.125613 -0.45582044 -4.745117 -5.469673 6.207926 17.088633 9.470402 1.2325408 4.7118845 -0.25012484 4.2728624 1.5782461 -5.247119 -1.0004598 0.15124716 -7.8888803 5.776352 -0.6228929 2.0363264 -3.964076 2.065052 8.684313 7.2774005 5.073044 5.8423615 0.34119022 -3.5155559 -3.403349 3.3898177 2.3106105 -7.17321 1.4443462 -8.707387 -0.5122143 9.921062 1.5127447 0.3495522 5.62955 0.2620961 4.919721 -10.818117 9.100961 0.7541112 -7.324026 0.07196538 -2.40096 3.2883081 -7.8169317 8.767635 4.146132 5.6277385 -4.330047 1.5730128 2.87537 12.236611 2.176261 -3.6075356 -4.4938583 -2.3362842 11.95336 -5.494791 4.473226 0.63406664 7.988277 -1.8972895 -1.6235588 4.3562636 -2.5177548 1.0255879 -3.3203926 2.327841 6.0940843 -1.2283916 -7.509713 -4.094461 -3.7836902 5.3508425 -5.1137395 4.452253 3.8247688 4.4914117 -5.589023 -3.0722516 -13.075515 -7.4537225 -1.1116282 0.34261662 -10.91145 9.863963 6.0661287 11.3192215 12.594611 -0.65896475 5.0261793 3.850602 9.906483 -17.724974 10.981079 13.550037 -7.2034307 8.307531 9.692712 -3.3584955 -5.6642413 2.304579 9.806414 -8.451484 1.0815247 -0.5205417 14.293664 4.1870375 -1.5676765 0.43337977 4.6697807 6.62193 9.635996 -16.61089 -4.46051 7.489175 -7.0648174 -3.4312546 -3.2933922 -3.862143 -12.66914 5.0942554 2.5339217 -2.8020086 -2.0035393 10.455972 14.630557 -2.6086767 -11.269281 9.745722 2.1570842 -5.561376 9.886745 1.3745733 4.7386866 10.135937 -1.619457 4.841316 -2.9000947 13.2233095 -1.1801436 2.8920026 -4.5792933 5.2681046 14.703669 5.1300898 -4.638527 -5.3957386 2.2456567 1.6582226 -11.550349 -1.1483452 6.492603 3.6414638 -6.7626524 -2.8665144 3.4217691 6.570881 4.4457493 12.423597 3.2392628 -5.8767333 7.3509517 8.212776 9.794915 1.7692946 6.7809916 2.01597 5.069502 4.2534456 1.135426 -2.2582521 4.4332237 -3.9752247 0.9112763 -8.616114 7.15902 -4.462373 1.551276 4.3213315 8.622206 -6.6729994 5.5449424 -3.3156204 2.3277304 -7.456846 6.8315663 -4.3858833 -2.4604752 9.840177 -4.197023 4.2299 -14.19792 4.9005046 -9.694711 0.72760236 -3.695737 7.6357746 5.2220044 2.962789 2.6237342 -4.0394344 5.4547834 -5.651225 4.409054 -5.775069 -9.031426 -13.084699 -5.8323307 -2.5583804 1.7194958 -6.6585317 2.1523736 7.9954767 -6.7348194 -0.51776534 -5.220648 10.358833 9.2620735 3.9546456 0.962356 4.3375573 2.9882722 -7.800565 11.292044 0.8642719 -10.438511 -5.120996 6.7455225 -7.0616884 -5.1053905 -4.7109456 0.59947157 5.6059155 13.312058 -1.8651516 9.240913 -3.2124274 -3.3503783 -2.8764262 -2.0828679 1.2117898 1.20482 13.841694 -0.4294857 4.488418 7.0056276 -4.4159184 -9.403596 10.055141 -3.589634 5.7250376 9.388138 6.617989 -0.9110911 -1.2553202 10.174515 8.958543 5.761505 1.9632235 5.04069 -3.9682477 0.21463358 -0.6842865 -1.6541154 4.1582966 3.969889 1.831895 |
11,330,035 | Caseargrewiin A is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an organic heterotricyclic compound, an acetate ester, a diterpenoid and a cyclic ether. | 3.6038613 5.9442453 -0.09921128 -6.786844 -8.049027 -8.594876 -6.042868 1.969464 3.872834 9.911285 5.5582848 -4.2134295 1.0183564 10.485599 3.1891935 -1.6813217 12.517427 -4.6403737 -15.875767 6.530963 -4.2524023 -14.46681 -8.746478 -3.7543004 -11.689727 -3.504844 2.114502 18.089022 -1.4889479 -7.327753 2.7057996 -3.1121466 -5.090998 7.8789797 15.229627 -0.17202984 -2.6668153 11.1360855 -2.0471396 -0.5828667 -3.4654279 6.4838305 7.327614 -5.862049 -4.2817116 -8.011967 -0.07446849 0.4453634 0.6495478 11.243637 11.153224 -7.665895 8.74956 2.1029217 8.469521 3.7691584 -3.4045746 4.687077 -3.7198539 -1.9899905 4.5347705 -7.9951906 -2.010287 18.103424 -5.6705976 2.00284 6.012715 1.2846062 8.390995 -3.8715672 -3.269583 7.0340557 -13.79339 3.1299245 -0.17216808 -3.282713 -15.054238 12.056472 4.0575542 10.854346 -11.016794 -0.08368936 -0.4759755 9.529551 3.6426528 -7.110607 3.8014314 -3.500738 16.018244 -4.9592223 -1.9088291 4.547875 0.5725308 5.3241796 -4.3983293 1.3448057 6.0017586 1.9660653 -1.1941773 -5.2965508 6.272842 -8.127124 -9.515679 -2.4612794 0.8310665 5.5464244 -4.64437 -14.1005745 -2.7800112 10.596906 -6.781443 -0.37115556 -4.8730764 -0.2637573 5.761712 -4.283824 0.25998688 3.8501568 8.68508 7.8192368 4.9340754 2.0394886 -1.6260226 -2.6567063 7.3395147 -19.771118 14.991595 6.3204017 -4.6443086 8.93862 7.80052 -0.6225276 -15.121853 10.7269745 13.749972 3.4129632 1.3973775 3.1774 16.661041 11.421303 -7.4175806 -1.5426569 -5.293972 3.7583632 10.411622 -16.749947 -4.801175 8.234219 -12.116551 0.71075267 -2.436377 0.19367534 -14.2027645 5.2760954 5.2061977 -0.3176695 7.3389354 11.891598 15.621362 -6.858896 -14.788032 4.46445 -3.2597103 -8.751874 -4.782295 -1.2028298 14.685834 10.953229 -14.675321 1.1103568 5.250733 13.043695 -0.11752766 5.5342813 -4.359099 -5.2314816 8.133 11.560105 -4.2877693 -4.6193485 0.933897 3.0709352 -8.263364 -0.027019475 5.818586 -2.7968376 -13.008297 3.226143 3.3750691 4.6943755 9.589041 9.518809 2.5123482 -2.192402 5.7986984 -1.751419 10.228596 1.0508381 3.9109132 6.7535486 -3.2301369 -1.4770663 5.9389744 12.094797 0.24795866 -0.10969478 6.976946 1.0192198 6.3849845 8.539579 0.39768562 -2.3716788 -5.1345124 -9.8804035 -1.1571352 3.3661022 -2.0971773 -2.583212 7.058958 1.5193754 0.7370817 2.8094122 -6.400751 6.715114 -9.985094 -2.3561678 -6.206977 6.820082 0.46614456 6.6804323 4.6396585 4.302131 2.0792947 -8.55911 4.047169 4.8176765 8.737984 -2.5127263 -8.039798 -8.511594 -3.9734385 5.8355403 0.25533473 -2.1880796 -0.5132578 -2.374506 -1.7298992 0.39823633 -5.7256813 -6.0039864 2.4630098 2.903887 -5.2134285 -0.48446977 3.1792326 5.580628 3.9929497 -7.456059 1.2731667 3.0960288 -5.273618 -2.1872618 -4.023178 -5.6535645 -2.9316802 -0.038335577 0.29474306 0.13459522 5.0544915 -3.5618725 -2.7670481 -4.7616673 0.4983307 7.859343 7.60039 -1.6258833 -1.1875112 0.72239566 2.2061899 -3.2211962 -14.065796 -1.2588916 -4.0464053 4.676415 2.339725 -6.3908577 -5.3852434 -4.7311573 8.00812 3.5092168 7.8168707 -0.7493851 16.919483 0.2158275 -3.2222028 -16.999653 1.534461 -2.4749005 1.1067737 9.433081 |
10,741 | Syringyl alcohol is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols. | -3.254894 1.2302842 0.6928463 -1.3834813 -0.26246473 -4.0243435 -3.6413658 -1.4016507 -0.25370798 1.2948806 5.3033924 -5.1696787 0.42747492 8.23001 4.314049 0.17311803 2.980386 0.009460419 -7.408389 4.4118633 -0.87930834 -2.4963653 1.2460161 -3.7218616 -0.9479149 0.03579782 -0.6893426 6.331207 -1.2844096 -0.70392215 1.8878117 -1.4344094 2.314487 2.8034286 0.89472747 3.026742 -0.46432313 1.937248 0.7867191 -1.0966059 -0.6477184 1.2388227 -1.2338033 -4.558199 2.3575163 -4.010044 3.854098 -3.2904363 2.2595797 4.2300835 3.1752276 -1.8763376 2.305469 2.0853205 0.07272897 1.4012704 -2.4604876 -1.2490205 -2.476984 -1.9068179 -3.2073452 -2.1993248 -1.9886994 3.3053143 0.8911383 -2.7856157 0.61237776 0.06959092 -0.022215366 2.144153 1.228333 -0.51750064 -0.19770212 1.4113575 -1.5879941 -1.609482 -4.0933743 6.5252795 3.5503163 3.8372774 -0.60317594 -2.7929718 -0.66098833 -0.41857582 1.6351179 -0.60638607 -1.3661922 -2.581488 6.9495153 -1.7483677 -1.7862594 -2.1197207 0.97737974 -0.63152605 2.7557664 1.3667145 1.4949468 1.2527173 -1.038875 -0.28212842 0.9810977 -4.220056 -4.194826 -2.0296662 1.3481708 2.0186527 0.3469855 -3.7769392 1.7611538 0.79759693 -2.3533578 -1.1107534 -2.664516 -1.2845874 4.1611395 -1.840311 0.66735184 -0.14038712 0.6249504 2.347097 3.1515014 0.7359384 -2.564712 -0.07004821 3.8787408 -5.270433 3.7392285 2.707056 -3.249774 1.5707479 1.4550841 0.9852657 -5.14536 1.0439063 5.5915766 3.3316722 0.045004994 -0.8050656 4.081505 4.2156024 -3.9698937 -0.63782275 -1.7295097 1.4373741 5.4436975 -5.5485754 -1.6708564 0.63320774 -3.3496242 2.540006 4.341781 -1.1816703 -8.006019 1.8515377 -1.5052696 3.4687202 4.5654902 0.96196413 2.2726007 -3.8590956 -4.1573577 0.44247746 -1.3960443 -1.4689722 5.638725 -2.422304 6.1064262 3.387025 -1.7950076 -1.416649 1.7384403 1.5885835 3.1043477 -1.4227678 1.4634253 -1.0664488 2.8864667 2.8530743 -3.4779506 0.007864669 1.8091847 -0.620267 -3.8820245 -1.7878708 3.140979 -2.409191 -2.608537 2.048987 0.40780404 1.5898023 1.0406548 -0.7637944 1.1681564 -0.13604888 -2.178752 0.74043274 1.1693377 -2.3031228 0.77417076 -0.5843501 1.7682518 -2.2278368 2.2745326 2.4385676 0.016405996 -0.55905044 -1.3396723 0.1722873 2.245039 2.6346595 -1.4891846 2.7651877 -0.07118307 -1.669646 1.8813082 -0.081568286 -1.2051715 3.6665063 0.92447484 -1.3028042 2.405921 -3.9544916 -2.7914152 1.3805594 -3.4160628 -1.6823053 3.9072933 -0.63771135 -0.3804021 -2.7551138 1.6094265 4.8835135 -0.48852763 -1.8297426 -1.1012733 0.81642985 -1.2127744 0.23716247 -0.5158649 -0.71724993 -0.22432335 -2.0765176 -0.858637 -0.6139575 1.7379261 -0.5237529 1.2726326 -0.38829327 -0.8537846 0.90425456 -0.61377144 2.5350223 3.1426315 0.2105782 -1.5420983 -1.6781182 0.08429554 -3.6163027 0.5065163 -2.0666428 -1.4373753 -3.7016823 -2.452607 2.086231 -2.6083953 0.052787036 -0.8321293 1.1465966 0.0061139464 2.1852276 1.1041733 -2.0349696 0.25236577 4.2498527 5.700701 -1.3339663 2.488776 2.74902 2.482352 -0.24683243 -5.3718266 -3.1409516 -4.8727636 3.238747 5.1444016 -2.8699422 2.9582067 0.18134831 3.5667748 -0.033626825 0.72591376 0.7098979 5.1119404 -1.5138868 1.5887028 -2.7912211 -0.26002675 -1.2700456 1.7270854 3.8528106 |
52,921,680 | 3-hydroxydecanoyl-3-hydroxydecanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxydecanoyl-3-hydroxydecanoic acid. | 2.2697797 4.886451 2.1545427 -7.1166573 1.149128 -6.9742236 -2.7485285 4.849624 -5.7514887 3.094958 5.489417 -9.246652 0.2660483 -3.306243 -2.4533584 -4.283377 -1.4583261 3.286658 -8.683181 1.061927 -7.3488307 -5.1697474 1.3228419 -11.465484 -2.1843877 4.6046534 1.5091811 8.19332 -5.1975946 -6.830056 0.28648722 -6.351325 -2.9295065 6.110261 6.4515276 5.4403634 -3.8392913 11.618643 -1.8047072 8.469557 -4.044307 -6.4188294 -0.5117346 -2.4561474 -10.057131 0.08244805 -1.9789954 2.9718323 -0.57749224 7.207548 7.3182583 3.992282 4.795367 4.758033 4.6095667 -5.351616 3.8085473 -1.5597107 -1.0202409 -2.8605533 -0.95895755 -10.327497 3.17358 10.7962 4.0448613 1.7577826 1.5163783 -1.8010147 3.7507656 -0.9314087 0.3839537 0.50429356 -6.464979 5.0285196 -3.8824162 0.63313067 -1.8669472 5.055628 1.2936251 2.5830884 -7.2457385 -2.733298 -0.5154516 5.990367 3.3081825 -2.6898327 3.4595127 4.111047 10.168646 -3.6560352 1.8057286 5.190982 2.6318343 -0.0036610784 -0.18605937 0.966581 1.4362555 -0.94036525 4.0269594 4.0684485 5.4738054 3.3232658 -5.1042438 -3.04225 -7.8969226 3.353883 -0.32579857 0.94321907 0.63331497 8.944789 -5.3253083 2.1525538 -8.386989 -0.9846858 1.5228169 -0.3954571 -0.63790554 4.2516303 5.9480133 6.62918 9.988759 2.1824653 -5.8011427 -2.0949435 2.0618832 -11.201325 8.32717 11.5587635 -0.024372727 4.6894436 11.139327 -4.5879197 -5.9019732 5.34004 6.484711 -2.7142608 2.2071328 2.6754036 13.890429 -0.31290376 -6.5161176 -0.4881799 -1.4378439 5.205821 10.3765335 -13.09932 -2.337383 8.254187 -5.269244 2.3948877 1.8379762 0.4028626 -7.8896184 2.1509528 -3.348929 2.3766255 7.1518164 8.955275 12.347065 -0.8593264 -10.308732 2.0107348 -4.2525196 -7.8387065 5.435499 -2.1207871 7.5829067 6.833455 -5.560876 6.554398 3.3026013 9.382479 -0.6566641 2.3994067 -2.308758 -0.5279176 12.39246 6.4266486 -9.756531 -13.732977 2.891247 0.6675087 -5.4885173 2.2019794 6.067773 3.3577082 -4.1054707 2.3552456 6.158916 8.457009 3.7666855 13.522425 -1.9263575 0.05484952 -1.6413753 0.942502 2.979238 5.6705203 3.4550273 0.5197589 -6.669662 -1.1509291 3.2993445 4.8551707 2.0411248 -5.103572 1.8095555 0.6522458 1.9896934 3.6831822 -3.364027 -1.3748417 3.7392557 -6.424462 -0.1953429 -0.54605556 -6.736489 -3.3476374 7.391674 -2.8217921 -3.0901544 5.952626 -4.4712915 5.6353984 -16.956015 1.8899883 -4.5943413 2.0365686 -6.938049 5.459009 1.6840749 3.0540624 -5.215928 -6.066425 4.045032 0.7779305 11.269849 -0.69890237 -4.627458 0.3393196 0.5018545 -0.89697534 3.104761 -2.7395089 5.280207 1.371428 1.1218891 -1.0924169 -5.1607065 4.539897 7.165911 0.69824386 -2.119065 2.0950596 0.3842706 -2.022168 7.2838674 -5.4545035 -4.2641306 -2.453763 3.133457 -5.8911076 0.7182393 -4.2429113 5.831163 2.2217855 0.19404392 -4.5815773 7.8271384 -3.1752338 -3.1074543 -3.6529257 2.51582 3.7845507 3.7575626 7.8434405 -2.6161532 -4.5519233 4.7354336 -3.7025533 -5.6605887 -0.33409896 -2.0468526 -1.0414361 8.275925 3.6853304 2.2990925 -3.137819 4.5233493 1.6436768 9.237659 3.0981956 6.8143106 -3.7122183 1.6983764 -10.982475 2.9519172 0.065537244 3.9281898 5.6633162 |
558,024 | 15-methylhexadecan-1-ol is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0. | 0.9545839 1.8828561 1.0295603 -5.95068 0.9298118 -3.1861029 -1.1436398 3.870574 -3.8681579 2.458648 3.011787 -8.044065 -0.45636284 -1.2369121 -1.5902925 -2.8649998 -2.321992 2.5008743 -6.046313 -0.50546545 -5.0879393 -2.596551 -0.992004 -10.003941 -1.9248782 5.4609404 0.3584388 7.1032367 -4.207013 -3.4790149 1.62515 -3.5793877 -1.5477262 4.3288784 6.0584545 4.2743797 -4.8657503 9.8906765 -3.3189564 4.883208 -1.4468042 -7.3394413 -0.53248256 -1.5487976 -7.917213 -0.6090442 -1.5199276 2.734044 0.6428381 5.983165 4.39795 2.2729433 3.9438574 3.6477692 2.6951828 -5.6857243 1.8810037 -1.1063845 0.50071484 -3.131118 -2.5694063 -8.51327 1.8215696 9.668618 4.2952623 0.23849763 -0.10805823 -0.120296985 1.1042393 -2.2855358 -0.89319575 -0.626726 -3.8468306 4.0024242 -1.9204557 -0.4382985 -0.53896964 5.3228526 1.0619073 1.3524785 -4.935365 -0.24721552 -0.33400074 4.882034 1.9366281 -0.57711023 3.0587986 1.7280356 9.999431 -4.4263487 0.8373116 4.4284377 3.9422765 -1.7843255 0.49005076 -0.16119048 -0.057444572 1.0758415 2.9173708 6.544741 3.7317293 3.6646523 -3.6594925 0.049022995 -5.796677 4.002944 0.809865 2.6106672 2.6530452 6.5215144 -3.9029975 3.6213589 -6.098848 -1.5462794 1.0442644 -1.7262055 -0.5427466 3.1129234 3.6523921 8.22575 8.165341 4.3628225 -5.725461 0.86400443 1.4247065 -10.3976145 5.3794045 7.888056 0.5164259 3.3296623 9.609531 -6.138081 -3.5267513 2.8249514 4.0718884 -2.099707 3.4425175 2.8188527 10.618926 -0.9103329 -6.7582207 1.162738 0.03373774 3.7931247 7.734127 -11.310794 -4.672809 7.8442473 -6.3255143 1.0927725 2.3464832 -1.2798319 -5.2695756 3.3541656 -3.8415418 1.9616929 3.6650813 7.5019717 10.373203 -0.1669507 -6.1749077 1.3510044 -4.395101 -6.2311444 4.8558974 1.5348288 4.3970966 6.814314 -2.7924862 4.7927184 2.2567427 6.8930526 -1.3780721 0.67450726 -2.5977328 -2.0865796 9.044342 4.6125174 -10.718757 -11.16313 0.9624863 0.88616765 -3.0169508 1.2238294 5.1938643 3.5598164 -1.0029608 1.4094108 3.7691512 7.6365848 2.087156 9.4653845 -2.989171 -0.47548306 -0.31778514 0.95983595 0.32289156 5.50106 4.227986 1.6801466 -4.6033416 -0.5035571 2.8882508 3.9339695 1.2194196 -6.2794633 0.9532506 -0.13751855 0.094779044 0.2726211 -2.4898744 -1.5544503 2.347019 -6.9997993 -0.8985339 -0.97033507 -5.38717 -0.017125681 5.938506 -3.102332 -2.973986 3.052952 -3.6538107 3.1498175 -13.464034 1.1864674 -3.5837255 0.8460516 -5.1636086 6.0660043 -0.018600576 1.6981302 -4.784477 -2.9207997 1.0191381 -0.38897762 7.6749787 0.6665908 -2.6285424 1.2366464 -2.1062393 -2.0377252 2.9645123 -1.8773416 3.239159 3.5526216 1.6477337 -2.1024616 -3.428468 4.6236043 4.523642 -1.0427634 -0.7317542 2.264429 0.97346324 -2.799172 3.730034 -5.4357667 -5.4949408 -2.0213132 0.5393064 -3.9311304 -0.84041196 -2.0521178 4.5088053 0.5893546 1.4333067 -4.782285 5.3830943 -1.9383359 -3.7476654 -4.0461836 0.0012952387 1.6876229 1.7893733 7.8254967 -1.7628604 -2.492169 5.0564933 -3.8792937 -5.0933886 -0.88318807 -2.7074804 -1.8261684 7.134503 2.0912194 0.0652254 0.3142319 5.0863256 4.809397 5.811194 2.4468071 4.4172373 -1.1830039 1.4866068 -6.851908 3.6288424 -0.44373217 2.7827613 4.1942973 |
90,659,811 | Beta-D-galactosyl-(1<->1')-N-tetracosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. | 3.8099327 10.343166 6.1514 -14.910641 5.8534594 -17.258247 -4.481277 11.171327 -6.1090975 7.07852 9.724879 -19.006819 -2.3927665 -4.3949313 -2.117967 -8.793956 -2.9381044 6.942328 -26.48345 2.3663158 -14.154588 -13.841854 -3.9319477 -28.171486 -8.113273 17.561699 2.3129323 15.927862 -10.609589 -12.811387 3.6726007 -10.254295 -0.28414017 15.029507 19.009974 11.732435 -13.132747 31.451588 -4.397971 14.800191 -10.063093 -18.224976 -1.8674085 -2.9424767 -20.167833 -0.74350643 -6.196395 9.91608 -1.4834578 22.422764 16.051508 6.765092 15.025736 10.49518 15.982536 -13.869656 3.2971237 1.6559323 0.54273194 -6.532766 -2.8380153 -24.698458 4.406128 26.197792 10.553514 0.628842 -0.49993414 -1.4342933 3.992347 -6.7236485 -1.2799712 -2.4063609 -11.583217 14.00745 -4.323543 -1.5851545 -7.176583 15.169471 0.6407691 3.3314993 -17.623405 -7.2701945 -0.5229799 14.913655 6.83429 -2.0454617 12.039388 7.6068783 26.640945 -12.539735 5.2441316 12.399878 10.224313 -1.762113 2.6424537 -3.4116058 5.582263 1.6568755 10.031928 15.214004 14.217457 10.429264 -14.798056 -1.3869805 -12.283657 11.456847 2.965509 6.1073446 7.4776587 19.426243 -12.309476 13.694638 -12.861019 -4.343139 9.646743 -7.1194286 -5.1479874 9.78993 16.249128 21.853004 26.229366 10.005897 -20.579388 -2.6095805 9.326595 -34.861084 19.022467 24.008385 -2.1262755 14.608184 22.1701 -11.445964 -11.378613 14.6539955 21.522253 -3.9486542 11.124474 4.269367 31.871922 1.8929888 -17.061161 2.4670005 3.850196 11.39288 30.822908 -31.497284 -13.528998 27.480034 -21.071629 4.0078006 11.256313 1.2400467 -15.55726 8.0218115 -11.746381 9.933859 18.926062 24.07827 36.00684 -2.7437236 -25.69439 4.159563 -15.075605 -15.639415 17.805979 2.5349662 23.385408 20.106522 -11.8912945 14.917699 10.9053955 22.073029 -0.123148866 -0.8450768 -6.540125 -1.2344121 32.19655 15.837482 -27.49488 -28.457434 -1.9998479 3.6933577 -13.184391 4.227829 15.473171 7.9089656 -1.20613 -2.6167545 12.314485 18.221632 7.6497197 26.48038 -6.6145077 0.94982827 -1.1382887 5.9553494 0.74643445 15.0741825 11.49615 3.2196481 -12.9598 -2.4638908 9.254477 12.150469 5.471917 -17.206337 -0.30529746 1.6489803 -0.68069 4.2924953 -6.6880207 -3.5368505 7.286059 -19.46309 -2.4541678 2.9682512 -16.324133 -2.467922 18.820107 -10.817378 -7.6662407 10.378759 -9.523022 12.531423 -36.631165 0.070073515 -13.986849 1.1474994 -11.97877 17.51449 -1.0235322 3.7751055 -11.076582 -7.643211 0.6225499 0.6661273 26.449526 2.2924013 -13.734783 1.2210137 -2.9806411 -8.613955 6.5722423 -5.9602866 11.9788685 8.718914 5.6212044 -9.3017235 -8.643674 14.402161 12.796128 -0.63756454 -4.5328765 7.502309 5.6697283 -2.921225 11.60308 -21.110357 -16.888742 -6.9132776 0.3339172 -13.635489 0.1600773 -8.575777 12.217421 -2.8900166 4.293639 -11.625086 19.536821 -7.405972 -10.435454 -7.4766207 1.7906631 4.555802 8.297834 27.839087 -9.338903 -11.443813 17.523186 -5.48711 -9.292593 -4.0985436 -4.7454114 -4.974043 22.529034 4.761418 0.16466829 -1.9679395 17.935375 12.6766815 18.488998 2.7383509 19.788786 -1.0711975 8.7152405 -20.776628 10.421691 -2.4331188 12.371931 12.174908 |
86,289,256 | 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-). | 4.514086 9.03869 1.4579158 -5.7379255 0.68213665 -6.5401077 -3.6233392 3.8426297 -7.918691 7.8289967 12.739275 -8.015035 2.934294 1.2626563 0.71669763 -3.5174437 3.90501 6.4774723 -13.815213 4.205168 -4.152549 -4.6328187 -2.2834842 -10.690617 -7.088768 6.883581 1.149747 13.360998 -6.579412 -5.9105988 -0.92089665 -4.0217156 -2.1471968 5.528192 12.718362 8.322468 -1.1788061 13.6646185 -2.813296 5.502742 -1.5877193 -7.474287 -2.4517913 -3.1998832 -10.728186 2.4136188 1.2392756 0.2002031 -2.8089812 4.9795575 9.772136 4.343263 7.481226 6.1026363 5.438538 -6.9736433 -1.7500468 -0.2391261 -1.7640781 -5.7046924 -0.32314068 -10.668883 1.3414537 14.7004795 4.119804 1.4007431 0.7703237 -1.1646519 6.1464033 -5.896062 2.9618573 -0.21225566 -5.770183 4.8205876 -0.18146041 3.6384907 -4.826859 9.46597 3.4405892 2.637593 -4.5302577 -1.1521333 1.3369603 7.856308 0.6118956 -0.96022105 2.357706 1.6746353 14.903453 -8.445642 0.7198624 3.9207335 9.035943 -2.186092 -2.9081004 -0.0036086142 3.1676698 -0.9611675 5.1011214 5.795863 6.811317 3.5028749 -7.359309 -2.8193126 -9.566404 4.0631 0.6657202 -0.7735013 5.6944504 11.481735 -7.0826015 1.5326074 -11.736172 -3.0428982 1.9140625 0.9626134 -6.2049026 5.2875075 5.746752 10.201564 14.731824 1.3875589 -5.1552105 0.8542468 8.380246 -19.997896 12.44751 14.229311 -3.0353937 11.95 12.471442 -7.412229 -6.477657 6.9677176 11.3234625 -3.1147714 7.0268335 1.6426121 14.831638 4.8581095 -4.275147 1.2409695 1.0204672 5.0294857 11.8747015 -18.10573 -5.0704236 14.187663 -10.152305 1.0314773 2.9340432 -0.15857016 -10.131541 1.1134067 -4.355877 4.7470345 4.7534976 12.325197 16.806273 -3.4452763 -11.846299 4.9158254 -6.972216 -6.017596 9.421978 -0.11272143 6.566193 9.923456 -6.2149076 6.247951 3.8962936 9.470195 1.9157676 1.4431605 -1.6217144 -0.2555709 15.941227 4.2831 -7.2313347 -7.156083 0.1357661 3.1590242 -5.490825 -0.9424248 9.122855 3.8432016 -1.717992 -1.1022067 3.7432737 6.5220904 3.0677352 12.698811 1.1733676 -2.6235437 1.1798116 5.1279583 5.3373704 4.615244 2.6205611 1.789547 -6.218305 -0.4187773 4.7991853 2.1518538 5.482995 -4.527045 -0.29047915 -1.9668643 2.4133716 1.6592472 -4.1296306 0.67264605 6.510631 -10.163242 2.5033696 -2.3412197 -2.4658015 -3.4475276 9.221687 -3.516864 -5.2307377 8.829561 -6.3916936 4.738641 -17.511358 2.8863792 -7.4787116 -1.152156 -5.8021445 4.7037954 4.2339377 2.987819 -3.532126 -5.1299376 0.8461311 0.41019776 11.9896 -3.1183739 -8.076994 -4.463618 -1.158265 -0.90517324 2.2765615 -2.5106091 2.668324 3.463112 -1.1553807 -0.753629 -2.3913686 10.476049 8.032427 0.9136039 -0.6317062 0.42613167 2.5553353 -4.2153325 6.8486996 -6.594797 -8.155174 -4.8381276 3.2877133 -5.9060693 -2.8184085 -4.6768675 6.1753674 -0.1840549 5.496725 -5.99916 6.625801 -4.925108 -5.210549 -1.3202304 2.4048543 -1.1141341 2.533542 15.024305 -3.5674052 -4.826476 7.6606994 -3.2640786 -4.511345 1.7123171 -5.956688 -0.065574944 8.056223 4.4479876 3.3987017 -4.330721 7.3132343 6.182534 5.3173494 0.29297146 6.117195 -1.577919 5.5978255 -3.4194818 1.8109235 3.0170321 2.9670067 5.331276 |
91,972,298 | (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid is a C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid, a hydroxy fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate. | 9.493027 10.937384 4.8065863 -24.045372 8.876395 -13.580198 -8.740403 21.488325 -20.558243 12.375235 16.80682 -33.433395 2.8106735 -10.984883 -7.6122727 -11.9244585 -8.152318 21.64243 -29.79239 -4.5618916 -19.1855 -12.311218 -0.764931 -48.6067 -8.611989 34.23147 1.4257729 30.984959 -20.048523 -16.910799 5.485878 -16.667883 -2.8727314 19.413559 24.108513 18.982748 -22.971249 50.933155 -11.448268 25.49756 -9.051246 -36.050957 -1.2364969 -4.940656 -34.47905 -0.99523234 -11.272293 11.506066 -2.4641693 23.109251 22.73207 13.01517 20.187954 19.03364 16.845024 -27.463533 5.1454725 -2.9901094 4.1524234 -10.398284 -7.6013556 -39.592186 1.9230424 46.395554 25.434502 -0.718848 -4.6797576 -3.6631727 10.349728 -11.233511 -1.9109995 -9.382374 -13.640951 21.957045 -5.03339 1.0098305 -0.596723 21.140503 4.9895487 3.3965735 -25.551893 -5.808928 3.625711 26.175486 7.429347 -2.4855483 13.658939 8.9813795 43.53528 -22.697123 11.80728 24.932673 22.688581 -7.798343 2.2511623 -4.0210414 1.3629302 -0.923448 18.282654 29.111065 19.296457 18.682411 -19.05753 -1.5064567 -29.194056 21.191956 5.254052 8.3280945 14.487241 34.473156 -15.918476 22.610487 -27.76829 -5.6300178 6.4852424 -5.5543127 -4.211902 14.185878 23.398071 36.39392 41.459217 17.022184 -26.703886 -1.2839701 13.198006 -52.30593 23.792278 38.15606 3.1685758 20.68867 42.062298 -27.59034 -12.913597 13.355858 23.779438 -11.037797 20.703024 12.0672655 45.874573 -5.762027 -26.10671 5.1266475 3.9477873 17.928816 37.41181 -50.77393 -19.286077 38.561813 -28.15631 4.6414337 10.186844 -1.6556709 -22.90924 9.533258 -19.89147 13.890419 21.322779 36.097794 50.854084 0.23583438 -33.869488 8.740813 -21.119858 -27.279675 26.182188 6.7677875 18.286013 34.840534 -14.042162 26.539888 11.941036 30.036943 -6.5850997 2.6267908 -9.953619 -3.1488585 46.047897 18.174591 -46.83284 -47.532215 3.907653 6.042869 -16.101576 4.178502 27.494734 16.83989 -5.7926817 -0.14193802 22.459541 34.50957 7.0026965 44.900124 -12.914162 -2.9772654 -2.5786037 7.9562583 0.11254412 25.906027 20.86739 6.4358654 -24.52936 -2.4448073 12.617299 10.415422 8.08786 -32.164276 2.75801 0.37089014 -0.56026804 0.12747689 -13.932745 -3.5356026 20.577477 -34.975113 1.6580088 -5.9945245 -26.317581 -7.039874 29.985281 -16.455673 -12.15023 19.078255 -18.592072 15.956101 -65.63361 6.968415 -20.697079 -1.0414274 -24.769337 30.285856 -0.9988022 5.5146775 -20.554508 -13.401593 1.2940967 0.7077476 40.07659 2.562565 -14.265698 4.679076 -6.68329 -14.952551 10.983023 -7.551491 10.9398365 14.670384 9.400625 -10.615553 -14.51247 27.505798 22.063786 -4.622185 -6.029286 12.2117815 4.510126 -9.880315 21.396906 -29.677801 -28.161737 -15.003733 3.9582374 -20.524494 -2.5800111 -15.260894 18.040213 -0.6282517 2.973986 -28.048368 28.380198 -11.2336 -21.36544 -15.725489 1.0634469 7.1263676 1.3812475 39.329075 -16.153013 -17.41407 25.900848 -18.80851 -20.053547 -6.614463 -11.526456 -10.378581 31.021152 13.111345 4.0196443 -2.0424275 24.351112 22.760368 26.309294 6.9714603 20.694807 0.4117352 11.518553 -25.61573 23.422407 -3.7001474 15.296579 19.8239 |
51,039,177 | Chaetoglocin A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of 2-pyranones and a diol. | -2.1115239 2.3206773 0.48147652 -1.9887917 -3.531739 -4.6881742 -3.0453823 0.031759143 0.025805414 2.3712587 5.2922006 -4.9844627 0.9064642 6.935516 2.6737432 -2.0426054 3.698029 -0.31211835 -8.596141 4.0416765 -1.5568696 -3.6064417 -1.4393686 -4.6863604 -2.8836005 -0.7550247 0.6672802 7.2417736 -2.0136535 -2.1846218 0.029105425 -2.0562432 2.089827 3.484962 3.98104 3.5321531 -0.003870234 2.757486 1.0763698 -0.47851482 -0.079318136 0.43324327 -0.4028995 -4.2704196 0.46717238 -2.214902 2.7820988 -1.6229051 1.3576108 3.8690941 4.522354 -1.5258665 2.6511831 2.7112384 0.5807602 0.6436448 -2.8536491 -1.9073312 -2.0899835 -1.7738211 -1.9916989 -2.4894147 -1.2493643 4.219228 -0.19581676 0.09955701 1.8050153 1.3815354 1.6060503 0.6410488 1.5531763 1.0959393 -1.5365266 0.4593919 -1.6980584 -1.812618 -5.052063 7.7155213 2.7538917 3.218991 -1.7450784 -3.0317907 0.6447735 1.2598125 2.0886424 -1.4764426 0.4317225 -1.4676622 7.6639233 -2.2130237 -1.3553122 -1.2457775 1.9717458 -0.406901 0.6586393 0.7461411 1.6868995 1.0583228 -0.9631382 -0.15154313 1.7273803 -3.9787 -5.2575436 -2.6613815 0.5150493 2.3153722 0.63681054 -1.7946088 1.4953233 1.3700334 -1.6900724 -0.33011258 -2.7077413 -2.317962 3.5971076 -2.7657883 -1.3063858 0.3020742 2.053894 4.4711714 2.8811128 0.66041905 -2.2813046 -0.90409625 2.3985205 -6.1917186 4.618108 3.2823985 -2.5605235 3.1316593 2.6740794 0.61563015 -6.145789 2.8974202 7.418781 2.3454988 1.2963647 0.3246264 6.1445155 5.399054 -3.243629 0.00593926 -1.1958853 3.423809 6.459684 -7.166905 -2.0423229 2.9480157 -4.0856156 0.7182917 2.115621 -0.38883832 -8.527406 2.1397135 -0.6579599 1.2957268 4.5797887 3.1458235 3.3506088 -4.215484 -4.5025134 1.9455764 -1.3273315 -2.9498556 4.529757 -2.4620087 7.0226026 4.1220303 -3.3780131 -0.06735973 0.8152026 3.3924131 3.349969 -0.4602833 -0.71977943 -1.0894015 4.7808995 3.7091627 -1.6350958 0.25135106 1.1888779 -0.8195693 -4.8887997 -1.3860521 1.878618 -1.7244067 -3.045512 2.1170957 1.3708899 1.5280141 2.0932105 2.2706926 0.9124839 0.0072317123 -1.0278617 1.2663372 3.7226465 -2.0556464 0.24711475 0.69152445 0.5501668 -1.5995694 1.8919506 3.746325 -0.44064125 -0.5060301 0.1691348 -1.4592183 2.9281042 2.6050737 -0.6449874 2.6996846 1.2047836 -2.220808 2.2202907 -0.050105862 -0.5290148 2.8442361 1.3937819 -0.028733365 0.8924346 -2.0739672 -3.0572321 1.6082699 -4.8398867 -0.68902254 2.894619 -0.7109453 -0.051537383 -1.7917756 1.6401637 4.232233 1.229825 -1.9210451 -0.48186538 -0.72348446 -0.61044973 -0.023746192 -1.871768 -2.091544 -0.27352235 -2.5292017 -2.7112296 -0.9157388 0.9923369 -0.2890608 1.0770023 0.61662745 -2.7311382 0.7518364 1.9841017 2.4592724 2.3510468 0.39617747 -0.79558516 -1.4115956 1.3105203 -3.7375226 -0.5351287 -2.9616873 -1.3964038 -4.0362887 -2.3357105 2.0235298 -2.8028543 0.484331 0.3141346 0.6799045 1.0369005 0.985868 0.33410543 -1.842303 0.5707832 3.601588 5.0853276 0.58874077 1.4825722 2.246343 1.6580329 -0.94937724 -6.397152 -0.31026423 -4.3746386 2.9665897 3.9225607 -2.0115263 0.35991037 0.4584854 4.6247377 2.0847044 1.4897101 1.148459 5.1499496 -1.5478314 1.7002736 -3.1570868 0.21791786 -0.39011705 1.6884317 3.829394 |
9,548,583 | 13-(beta-D-glucosyloxy)docosanoate is a monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. It derives from a behenate. It is a conjugate base of a 13-(beta-D-glucosyloxy)docosanoic acid. | 1.5964478 6.2337203 4.1272044 -8.095489 2.2082663 -13.748924 -1.4043007 5.7912803 -0.6207694 4.421763 4.2192736 -11.666655 -3.8502154 -0.13894823 -1.033561 -5.9993105 -0.4156438 1.6226227 -17.780361 3.9456494 -9.371305 -9.806441 -4.7084045 -15.810671 -5.8787775 9.662394 1.7720159 10.51576 -4.7149525 -7.7324924 1.1261433 -6.4428606 0.9416605 9.849191 14.057051 5.2040515 -7.3759103 17.709688 -1.6562359 8.794112 -8.001804 -8.957834 -1.0691441 -1.4127369 -11.656544 0.10575648 -3.459788 6.0817146 -1.3463533 14.917447 10.093399 2.2909644 9.538956 5.807532 11.142608 -7.062877 1.1745844 1.5056301 -0.8885312 -3.2716885 -0.7975226 -14.1219225 1.7485669 14.061852 4.038603 0.77178824 0.62996596 -0.02857279 2.9883816 -6.098276 0.33449948 0.946865 -8.143397 7.4379582 -3.2757883 -2.1984122 -6.724862 10.268743 -0.3480039 2.1419444 -10.382198 -5.8225102 -1.9717361 7.3191085 4.3545637 -1.2828023 7.5683055 5.4211116 13.852132 -6.608443 2.0232637 6.5518265 4.621029 -0.6383942 -0.03945957 -3.1230223 4.236821 1.3861203 5.018801 6.2976737 9.517032 4.9630203 -10.399461 -1.6408147 -5.9130273 7.4207606 1.6272675 2.81387 4.225983 10.749256 -7.800946 8.260923 -5.9827976 -2.492288 7.507157 -5.4943237 -2.282243 4.9911757 10.628847 12.563418 16.353645 4.8046227 -12.665234 -2.2357895 4.228023 -21.683228 13.047509 14.404471 -4.21637 8.051191 11.772817 -5.7114387 -8.349633 9.8297205 15.32582 -0.8166522 7.406261 1.6394565 20.370832 3.542356 -10.677675 1.5598773 3.0515094 7.7805176 20.147139 -17.194145 -8.333135 16.79821 -12.750645 2.9856896 7.242405 1.5907046 -11.096151 4.20837 -5.4711394 6.2292547 13.813276 14.01302 21.611134 -1.8672874 -17.486488 3.0740964 -8.641113 -8.879532 9.358442 -1.1856537 17.260254 11.868659 -8.330984 7.707202 6.8627944 12.985899 1.2224514 -0.08582991 -3.4154563 -1.1267763 18.404175 9.855635 -13.380039 -14.953663 -1.4680254 2.2290075 -8.536915 2.0543947 7.920292 3.0437741 -0.7377228 -2.5020642 6.959955 9.54772 6.295392 15.704238 -3.091963 1.9507445 -2.4425604 4.967094 1.5706574 8.137315 6.1139073 1.6517835 -7.34902 -0.8958141 6.192151 9.859538 4.008207 -8.758015 -0.040710498 0.9889785 0.53117687 4.8901477 -3.6062448 -2.154858 0.73222303 -11.013902 -1.7508451 1.5530723 -9.133092 -1.9255745 10.951611 -6.126353 -4.4702635 4.397421 -5.629999 8.832681 -20.212126 -2.3060732 -8.750081 1.3269544 -5.5912986 9.222133 -0.06183056 2.7106395 -5.4107947 -3.7709267 0.54742885 0.62511724 17.044209 0.31014538 -8.9668045 -0.19860807 -2.1694143 -4.641474 1.8140582 -3.5184374 7.883475 4.317355 2.7992375 -5.014364 -5.9184117 5.7711673 8.116458 0.33418873 -4.3642797 4.875429 4.483703 1.3379714 6.738415 -13.481338 -9.52996 -2.7037635 -1.2405133 -8.264282 1.7609 -3.882196 6.930568 -1.0259409 3.501489 -5.4155135 11.487785 -4.1059732 -5.8851066 -3.3808439 3.2328331 3.7535596 7.6642814 17.139595 -3.3826303 -7.0884995 8.553527 -2.3264022 -5.157591 -2.9982162 -2.6359534 -3.781365 13.171674 0.5013469 -1.2685795 -3.4457755 11.094477 6.590078 11.145657 1.3034472 13.127666 -1.4538797 4.386685 -14.575965 4.9100657 -1.7942916 8.38886 7.333347 |
274,476 | 1,2-campholide is a delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. It has a role as a plant metabolite. | 2.927542 1.2124865 -1.5492623 -0.6557438 -2.6675391 -0.65675026 -1.1942676 0.026270464 1.7901893 2.5904903 4.045506 -2.37028 -1.3425299 4.5394645 0.7639424 -1.3003701 6.644757 0.018917203 -4.5485387 1.1508411 -0.5369957 -6.203222 -3.3099487 1.5131875 -3.00319 0.4867288 -0.25569192 6.4451847 -0.428878 -3.905699 0.85090053 0.22977416 -0.5684592 3.2348425 4.5545545 0.36840326 -0.33894795 1.4909618 -2.3938987 -1.4119525 -1.3291888 2.471397 6.227613 -2.82058 -0.9392773 -1.123327 0.3581563 -0.6333601 0.10889341 1.3492668 2.5076392 -2.6104486 2.0863507 0.779089 -0.50105786 5.083519 -0.90891355 2.2125175 -0.41269654 0.0046775043 3.8250892 -2.153721 -1.6587826 5.8584065 -1.9435904 -2.103056 2.4302816 3.296415 0.3926046 -1.0571859 -2.8414276 -0.70579976 -2.9130332 -0.80413187 2.8734446 -1.9788643 -0.094879285 5.127013 2.3000157 2.8508072 -1.0633312 -0.5482216 0.24981649 4.577826 0.37772128 -2.764235 0.41110674 -3.334065 5.02459 -2.8497372 2.3657775 -0.6921551 -2.0044947 0.26743808 -1.0776705 3.3480568 -0.5017078 1.9382124 -2.1093156 -1.3494724 -0.17120416 -5.943825 -2.6841607 0.44512063 3.259896 3.5704925 -2.7654064 -4.5769753 -1.9028395 3.641281 -3.9271967 2.1020203 1.135962 -1.5853153 3.7742236 -2.3315845 -0.23593506 -1.8081853 2.50582 4.5945954 1.1665288 1.7026238 -1.1112077 -0.9054514 4.596895 -5.405398 4.9695683 0.5999464 -1.3364525 4.57041 0.57068473 0.38042268 -3.5834315 1.4269187 4.9629617 1.697989 2.209831 2.611796 3.2307324 4.4894667 -1.1996444 -0.791538 -0.51614916 1.7774009 0.17507017 -2.4036624 -4.2262907 2.6404624 -1.5505133 -2.0117445 -2.3263469 -1.2181188 -3.646688 1.1003516 1.7872416 -1.7403474 1.276434 1.412993 2.200303 -2.7517738 -2.119464 1.3177518 -2.4359293 -1.9734721 -4.5060453 0.66666436 5.277779 2.5489957 -3.6499324 -2.7920399 0.8438384 3.6546276 -0.02507649 0.5064027 -2.3537035 -1.2982135 -0.786981 3.335114 -0.64738786 2.2218215 -1.9100271 1.6566526 -4.3124094 -0.3702106 1.2841219 0.44995272 -3.4473891 1.952513 1.4615229 1.1532099 2.8456757 2.3628187 0.7965147 -2.7403293 2.5372624 0.0560582 3.6469445 -0.5372046 0.7391603 1.2733865 0.92965573 0.7019036 1.522998 4.437162 0.9929164 1.9313139 2.6242168 -1.1832922 1.3708335 1.1694454 0.045383066 -0.054105476 -1.4292403 -3.7436485 1.712592 0.3976001 0.8345195 -1.5179594 -1.2169902 1.631198 2.739706 -3.183047 -1.9845849 -0.61178994 -0.28895438 -3.548732 0.0059195533 0.23557425 0.6934697 2.3819337 0.9993935 1.0508332 2.0157201 -1.0466069 0.1951582 0.94567084 1.3270843 0.060556732 -1.625805 -5.3961024 -1.4540122 -0.5779204 -3.62091 1.1965477 -2.7970138 -1.4947584 0.16314137 2.515484 -1.9044685 -3.1746793 1.1676131 1.2866021 -0.9513943 -0.03473085 -0.3647383 2.8307188 2.9400911 -1.2169152 0.61253357 -1.0756202 -2.545012 0.3992565 -2.9199636 0.85228974 -2.7822754 -2.3073475 0.75791526 -0.8837245 2.5986717 -0.6779235 1.0492412 -1.8788784 -0.9439054 4.906621 2.6453753 -0.5438954 -0.15771423 1.7248081 -1.8952541 -3.1538892 -6.387971 -1.6259327 -0.4387926 1.9763016 0.33079228 -2.2390206 -5.483421 0.74711907 5.7940507 2.8227563 2.7389429 -0.8944634 6.595539 1.2440506 -2.537211 -5.891448 1.6988493 -1.7524743 1.0574504 3.184178 |
2,802 | Clonazepam is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a 1,4-benzodiazepinone and a member of monochlorobenzenes. | -0.33171886 9.481593 -3.5240119 -1.8136374 1.004128 -6.4033813 -9.36881 2.4105673 -2.4117222 0.40156126 6.4666715 -5.857755 1.0265048 5.7657814 1.6951405 -0.47614813 0.71714175 3.5071905 -7.199666 4.0006466 -5.9272127 -2.4732838 0.8390089 -5.877391 -1.6675233 -0.9951043 -2.8967004 4.8499694 -1.8348529 -4.525693 -3.2589192 -1.6965411 4.7998514 3.6786373 -0.2679841 6.3602986 1.3078601 1.9996327 0.4325344 0.24059331 -1.9918721 -0.74373025 1.4540064 -4.394199 -0.88538504 -2.0084808 7.878345 -4.575727 -2.2765753 -0.28080052 7.3222036 -0.86331844 4.3968434 4.7685485 -1.9580084 -0.2532808 -2.034406 -4.8920593 -6.489115 0.7637721 0.23899648 1.5795544 -1.2505963 0.9429562 -1.04574 2.420305 1.2156624 4.895251 -3.1849463 3.3399267 0.99866354 2.099954 0.27366072 -1.5468774 -0.7091875 -4.515747 -3.2426279 7.186691 11.8919525 7.197442 3.3529303 -6.2378 0.8714662 1.9531274 -0.8696927 -2.6896427 0.966043 -1.0939947 8.082544 -1.8361995 -1.273909 -5.476585 -1.1048487 1.5613394 -1.7018896 3.7992682 -0.23722273 -1.7506845 -6.3098903 0.45414305 -2.9631362 -3.8695576 -6.105466 -3.0947108 3.7771363 0.081952736 0.5137139 -4.860879 1.8752201 2.3953562 -4.357978 -5.372798 -3.3135684 -2.205629 5.8002324 -3.321917 0.21770254 -0.4780755 1.1936953 5.473842 3.7965033 -3.26381 -8.404232 -5.020916 10.264239 -4.768568 7.252456 4.708747 1.1682295 2.3542876 2.4929738 -3.6327004 -8.262226 2.7474523 7.1763697 4.975286 0.2700235 -7.0485168 2.19873 5.996111 0.4520413 -1.4626762 -0.76247025 4.537078 8.756207 -4.7917128 -2.823692 5.545106 -4.912877 0.5101076 8.361891 -4.469459 -11.575189 -0.6437626 0.3412919 -2.1232345 5.846652 -0.6974734 -2.0486581 -6.1961823 0.16006699 0.21900727 -8.469621 -0.48708966 4.1366577 -4.0591826 10.869403 4.07196 -4.989613 -5.70587 -0.9792925 -1.3741922 7.761072 -4.900163 6.0687943 -4.0217466 5.5643287 0.5065527 -3.690842 4.587347 5.3816953 -0.6563529 -6.654845 -4.4641047 3.9767866 -0.2786907 -8.686997 6.2310567 -0.906791 -1.3231844 9.081155 1.3652188 -0.49612528 -3.5900369 -9.378465 -2.7679696 4.8005013 -3.0932064 -2.3164842 -1.3361659 0.6175499 -11.011583 3.4516363 3.6534088 1.5058157 2.9415636 0.85124743 -4.653534 5.95713 2.9069114 -2.3857207 10.319549 3.9229183 3.917328 6.8322654 -0.7607322 -1.1247306 0.32894817 -3.458262 -1.943301 5.0101666 -11.532983 -5.6613317 -5.1039224 -6.0372767 -2.0368276 11.157311 -8.623725 3.6826477 -6.6845765 1.6771716 10.18791 5.427417 -1.8149118 -0.451001 0.9511523 -2.6840568 2.4806616 2.9673524 0.668223 1.3605577 -9.676078 -6.5591626 2.7113068 -1.114009 -4.7240314 7.8622003 2.201326 -5.2531104 2.3948488 3.3961277 7.5686064 5.636937 -4.0769963 -6.421566 -2.3175576 6.19072 -5.440286 1.6016018 -9.328213 0.6341003 -3.0785234 -5.671227 5.1685586 -8.194967 -3.2788131 -2.0973306 1.5868573 2.5238893 5.0159974 3.2435114 -0.44874793 2.9646478 10.870492 11.743112 -5.4155903 5.6474104 4.0611362 -0.6925336 -2.4370012 -10.071754 -8.486895 -5.3051143 7.0222273 4.5737085 -3.087061 2.3872988 -0.7731796 4.302426 -1.7092848 3.0637128 3.2760725 6.11463 -4.8147397 6.566357 -1.8089452 3.0702457 0.4182788 1.0799344 4.035824 |
139,600,863 | 1-O-[4-O-(2-adamantylethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(2-adamantylethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose. | 9.188513 14.185955 7.1476803 -17.37377 3.4844422 -17.866766 -6.50703 12.381601 -5.8625193 10.66355 13.857616 -20.130491 -2.9298968 -1.114332 -2.5262747 -6.760874 1.9244494 7.239824 -31.6116 7.167078 -17.33415 -17.619102 -9.056344 -30.398077 -12.7782545 20.163637 3.5748146 22.729818 -11.210994 -15.9170885 5.592498 -11.514625 -1.804837 19.10031 25.26709 10.389363 -14.00089 37.970005 -7.6186385 13.252392 -14.314942 -17.25063 2.785799 -3.1963956 -21.91539 -1.2859236 -6.1523147 9.9227295 -4.486766 25.626581 19.8461 2.2475283 17.675053 10.197111 18.445133 -12.108919 2.6064584 6.0220404 -2.377108 -6.985768 0.8681181 -27.425894 3.2260756 36.599136 9.731474 -2.7295408 0.12981118 -1.2397214 5.2756577 -8.87207 -4.4915986 -1.2816077 -14.781057 15.0261755 -3.267947 -1.3162651 -9.386728 19.961754 3.3783984 6.8316655 -21.760178 -8.677924 0.9935362 19.028381 7.5686374 -6.520457 14.818287 5.1880345 34.452858 -14.996322 7.983504 13.370665 8.43404 -1.9047196 0.07291118 -0.2930974 4.682188 -0.93184394 8.061498 13.292867 17.06495 8.167177 -18.996359 -3.3215432 -8.286495 14.070356 0.045380786 2.7827735 4.0523925 26.926748 -15.332143 14.681898 -10.364827 -3.429924 15.3453455 -9.723294 -5.723169 10.194512 20.751064 24.843693 28.29338 12.929332 -25.432262 -2.8792953 14.957204 -42.687008 23.786512 27.179342 -3.5827103 18.52399 25.125183 -11.869947 -18.83331 18.72166 26.783321 -3.9904175 14.406837 4.7640123 35.932755 4.6966596 -19.020456 3.2599196 4.5026574 13.558686 33.267143 -34.286972 -17.512897 33.55209 -22.938362 5.9161177 10.801232 4.211908 -18.916845 7.0780697 -11.131361 10.61901 24.16245 28.865114 39.96612 -3.8239598 -32.0147 1.3091547 -19.482058 -15.397022 15.329289 1.3720709 29.814207 23.662304 -17.693155 14.436021 10.613102 23.651953 0.67866904 -3.3433805 -8.051449 -1.8389015 36.148716 21.120344 -28.90699 -29.28652 -3.7704153 5.220802 -15.953672 6.3269696 18.124477 8.163219 -2.4767325 -3.5178041 14.952237 19.708727 10.861432 31.049402 -6.5595756 -1.311811 0.63716567 8.888901 2.3329036 15.698872 13.829967 6.2833195 -11.347003 0.53204507 11.76549 15.289688 10.583594 -16.817314 0.27513584 0.5905514 -0.87925434 7.551893 -4.837607 -5.5144353 5.096572 -22.53621 -1.145268 5.366701 -15.967039 -4.75189 18.764193 -10.628028 -6.03963 7.729795 -10.399006 13.056052 -42.160316 -3.043263 -17.857077 1.8059819 -12.072045 21.874182 -0.5977069 4.025847 -9.114383 -8.387268 2.2743149 2.4956799 29.06902 3.9880667 -16.668276 -2.733345 -2.4906256 -10.434051 6.0514135 -5.8856535 10.913736 6.824876 5.0284257 -8.478554 -10.813608 12.726935 14.887663 -0.7942879 -2.1446018 9.612113 6.6427007 -0.65270025 14.059007 -26.339642 -18.355963 -7.4886427 -1.7957151 -14.030717 -2.661917 -10.822947 10.599646 -6.193747 4.4427495 -13.93998 23.28161 -8.807355 -11.297828 -7.0162563 0.1827172 4.5535326 14.039479 28.514738 -10.489673 -14.388334 16.287104 -7.8043675 -11.219175 -8.0605 -6.962093 -3.500749 24.668383 -0.16247055 -4.6764784 -2.4370198 21.974476 13.545101 18.530725 -1.1483276 27.63441 -1.7167084 9.092266 -26.677225 10.643856 -4.064567 13.68531 15.883214 |
65,513 | Histamine phosphate is a phosphate salt that is the diphosphate salt of histamine. It has a role as a histamine agonist. It contains a histamine. | -0.6887295 7.817939 -0.7702533 0.3160073 3.4525108 -7.8359756 -1.0395268 5.98627 1.5450523 2.8653247 2.8829 -4.1248484 -0.57771724 5.7612295 0.3606825 0.39488405 0.9035919 1.7785466 -10.942794 6.3301907 -6.4138336 -4.9781537 -7.3365154 -2.4673138 -4.784412 2.4733145 -2.0216963 4.00601 -2.97979 -2.010802 -0.87304807 1.1563413 4.267393 2.7831316 4.5914264 2.116975 1.8547057 3.7838001 0.124041274 -0.89712334 -4.0297146 0.2213994 -2.403881 -1.5893264 -7.202468 1.6018201 4.0437794 -0.5449294 -0.024937626 -0.4453548 3.4133782 -0.9485357 3.399279 2.6434329 3.475558 -1.9850999 0.16048422 -1.4377881 -5.281352 -4.951378 -0.639074 -2.8515606 6.6144958 7.0285416 -1.4312035 1.3959588 -1.5653183 0.76169014 2.0761445 1.0193309 0.31108376 5.0494766 -7.7406344 0.89430344 0.46851677 0.94343823 -5.417341 2.807902 1.9284959 4.0933576 1.1004732 -1.5449708 0.030476883 1.5541042 -2.7292998 -0.4763581 7.7280946 1.3493522 5.539409 -1.2716125 -3.3466597 -0.8612914 0.44506335 -1.0531276 -2.7518106 0.28140298 4.206485 -0.28951707 1.4642144 -0.025804982 3.3064713 3.9313798 -5.5083838 -2.8647377 0.17556758 -2.9679432 2.533433 -0.027036533 3.3357234 5.11771 -4.461774 -4.444368 -0.99890757 -0.50734264 5.7691116 -3.355283 1.4295188 -0.40228975 3.95951 3.617664 4.5290856 0.8997353 -12.840219 1.0155686 2.7267647 -4.557014 7.562491 5.363189 1.301296 5.186252 4.88982 2.5535536 -6.144747 4.0394087 10.980912 0.788423 5.1870584 -2.3704898 9.652117 6.42578 -0.038594916 0.5574959 1.6116527 5.3525887 8.679981 -9.043362 -2.426598 8.419321 -9.89656 3.930514 7.7919316 1.9479089 -10.938724 -0.97085667 -2.4569306 3.2675967 9.217281 5.3542747 6.453516 -4.4573874 -1.6092163 2.7620642 -8.853398 -2.2227337 2.4506226 -6.7814703 9.870844 0.8757322 -2.6094604 -1.6849349 0.9853083 3.3430989 6.119782 -3.3156192 0.14663279 -3.371413 8.369622 2.5240643 1.0535904 -0.63790125 0.20110029 -2.3958821 -3.524039 -2.6702356 8.482687 -0.6392641 0.734432 -0.6960354 0.59161633 -1.622325 10.453492 6.98907 1.9426593 -3.6280384 -3.9269962 3.7532432 2.2068758 -1.0840064 -3.4887042 -3.0256684 -2.4857645 -6.5677195 7.1338706 3.06216 1.3421104 3.9434965 -0.096631736 2.2431185 5.996087 7.7202525 2.3571 4.2586665 0.5770787 1.2862711 2.1244829 1.4914268 -2.6380112 4.407094 4.509086 -0.9326592 -2.6296809 -5.3928876 -2.3531804 2.7705646 -4.9611745 -5.0612926 -1.9024428 -1.4881054 -0.9787854 -3.1323524 -2.067838 4.27899 -1.8603123 1.2236845 -1.6182305 0.4848048 4.1006947 -1.0324054 0.08702958 -0.40541595 1.4442321 -1.6055279 -3.1567564 -0.09885982 6.1454077 -2.4499207 -0.6697614 -0.19289339 1.0838255 -0.03178878 3.7285182 1.749663 0.1173249 2.2394986 -1.110931 2.3689833 1.7085927 -9.706063 -0.77721894 0.53251934 -1.3913453 -1.8709226 -1.6222858 0.4734168 1.5467501 -2.3009605 3.8975945 -2.1045942 2.1289034 -1.4296795 -0.8791934 4.0204153 3.443038 -2.763487 7.3377604 1.9646943 0.22301206 -5.089961 -2.2304134 -0.14095299 2.7139087 -6.300529 -5.1934123 0.27982783 4.5661354 -7.539338 2.5639596 -1.6508517 1.2956668 -2.4650073 3.650738 -4.070254 3.1439464 -3.0336032 -0.4791481 -3.4452329 -2.7058058 2.4136775 4.290641 3.6110473 |
16,197,967 | Gln-Tyr-Ile-Lys-Ala-Asn-Ser-Lys-Phe-Ile-Gly-Ile-Thr-Glu-Leu is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages. | -3.0143385 21.956215 4.4917693 -46.366222 -1.2452096 -47.486935 -10.034524 17.054373 -25.891668 5.2410107 25.173822 -40.165123 3.3413615 -14.423097 -9.058723 -23.549988 -5.5311093 -6.3489604 -38.25528 19.31752 -41.514145 -26.298134 -11.860336 -37.313976 -15.974149 10.834552 24.629229 23.29272 -20.692623 -33.454185 4.803693 -24.684427 -3.6338491 33.163338 15.277978 24.039017 -6.959661 22.42507 0.13197878 45.435715 -12.322829 -4.919048 -10.861073 -9.017747 -49.41831 -9.169979 3.9797332 13.923776 -13.058511 38.365395 31.286354 16.607338 3.480969 25.367487 22.417873 -6.295929 25.486795 5.702018 -6.9377103 -14.668458 -5.1958923 -22.068066 35.270466 22.464975 -24.146399 21.166426 28.102438 14.983861 -0.9874022 6.626937 -0.99590594 29.639576 -38.70187 0.7560594 -19.983242 -1.1142781 -24.53582 0.116437316 9.464306 36.806313 -39.21213 -20.726263 -17.376833 31.885504 27.074284 -18.518295 5.125422 21.103024 38.021156 -0.5814967 -5.040726 -0.853115 -9.588493 21.360191 -3.6128092 11.533194 3.6991425 1.7733369 -25.018091 15.128786 12.429388 9.320136 -22.442625 -21.747507 3.5384116 -17.486938 -14.8942795 -0.57815653 -4.06983 33.4762 -33.40353 -28.316372 -36.47963 7.4138045 13.482033 -12.511454 12.447316 29.262802 12.169541 31.436419 18.682447 -2.918949 -26.481878 -1.8927981 28.239786 -41.624397 50.58021 55.074093 -1.3566159 13.921975 57.801804 2.8561726 -34.722294 36.995663 32.150467 -12.069966 -15.741612 -7.1603627 59.906788 -1.4821678 -10.543269 -18.935202 7.000578 31.359352 47.005177 -56.18184 -7.7386312 24.367607 -36.47369 -1.6978638 15.268135 -6.4745502 -30.392952 17.388338 -7.09443 -4.5435305 33.322983 20.02506 37.780647 -24.022715 -45.786915 -0.07535815 -20.003809 -36.217834 18.513664 -30.680088 58.348312 19.941896 -26.100025 1.3504561 -14.327095 31.7884 12.459206 7.8914 -4.8866115 -22.920977 59.131935 50.006397 -59.25686 -66.85074 33.953083 -7.080263 -25.070599 21.004786 33.279285 15.6794815 -16.263428 11.522884 19.922695 34.086693 39.356167 32.46434 8.191581 -25.511524 -13.306553 1.4807725 20.612564 19.20537 8.872382 -8.176187 -20.159561 -25.906631 12.393884 27.78469 -5.7255373 -13.928968 26.032595 18.601116 25.919085 22.763422 8.578976 3.774581 8.602389 -7.014897 12.713413 22.147839 -39.381645 -0.70451725 17.181585 0.60608256 4.5924225 8.328492 -25.937313 13.990345 -52.41251 7.109446 -7.5125856 11.237214 -35.645744 24.036776 3.1966476 15.886155 -39.174923 -19.703358 17.490238 15.748456 24.667452 -2.0013444 -5.99545 5.946874 15.811572 7.0075583 0.93292975 -7.484944 15.421569 -18.939045 -2.1744175 -7.030797 -26.285524 15.7201805 37.453213 18.71786 -3.7993493 18.834435 -18.063559 -0.12089312 37.40599 -13.665236 11.076021 -8.0673485 10.162997 -30.441484 -12.864648 3.5281816 7.9566717 6.7344947 13.666461 21.889122 34.91962 -16.215294 -7.3910623 -3.7503057 10.515761 21.361483 40.604774 -10.939913 -3.206581 8.462547 -8.897723 -5.2362885 -29.149994 0.70925343 -5.571898 22.248741 39.68301 1.872056 6.7209945 8.419536 19.82204 -11.616179 51.966316 -4.9686627 29.975426 -23.508307 -9.824025 -39.29461 5.5311303 1.2202231 18.230734 18.908503 |
2,149 | Gamma-amino-beta-hydroxybutyric acid is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid zwitterion. | -0.28676298 2.586041 -0.77856934 -1.2550738 0.530148 -3.4349809 -0.8016069 1.5308658 -0.992773 0.66650975 0.14170253 -2.9031396 -1.2129089 -0.31517598 -0.9364664 -0.23597275 0.2631442 -0.63751096 -4.445496 2.020454 -1.9445714 -2.8555331 -0.68241286 -2.907086 -0.8150901 0.46502662 0.6249109 2.0589669 -0.92687947 -2.2591107 0.20909661 -1.5056878 -0.34706783 2.604185 1.5564096 1.802592 -1.1190541 3.0794506 -0.4187283 2.026073 -1.6274027 0.31321296 -0.559143 0.018149659 -3.224884 0.085952595 -0.5352142 1.3677744 -0.14624634 3.1906047 0.93308085 1.330085 0.7877512 1.0890241 0.4470934 -0.29792392 1.7963505 0.53226906 0.049498506 -2.2755365 0.08232391 -2.5495565 3.071274 2.4852145 -1.0685712 0.23546225 1.7644199 0.52693105 -0.017772852 0.721431 1.1651251 1.9622602 -2.062574 0.7981239 -1.211724 -0.369888 -1.0687186 1.6557951 0.96673316 2.3555632 -2.6878347 -1.4608605 -0.29562947 1.9493779 1.4406908 -2.5324545 0.20443794 1.7606592 3.2318974 -0.19868207 -0.9761098 0.291017 -0.7401968 1.1383411 -0.4254461 0.7965022 -0.60202193 -0.9438868 -0.5217831 0.4953497 1.573455 0.095110744 -1.7582093 -1.9357692 -0.24484146 -0.37242162 -1.4506054 1.0989807 -0.24731526 1.4154465 -1.633308 -0.8775706 -2.2699478 -0.2114461 1.2749035 -1.2772628 0.12871063 1.7512386 0.5611441 1.7123318 0.88309115 0.97678226 -2.8554273 -0.7297294 -0.19660729 -1.3480427 2.7356343 3.0556278 -1.7592655 0.49306077 2.471589 -0.010073498 -1.5293218 1.620729 2.1237526 -1.0319752 -1.1945766 0.6233701 4.9241066 0.27924922 -1.4209403 -0.53863394 -0.49661526 1.9267209 3.637141 -3.8051324 -1.338994 2.960335 -2.1028743 1.1733307 1.2274594 0.018956244 -2.5138316 0.9982376 -0.44267613 1.5750481 3.8739872 2.6976101 2.9575825 -0.7326983 -2.9778452 0.018514413 -0.8105364 -2.160225 0.7789209 -1.52645 4.5449715 1.0011121 -0.7917662 0.9883623 -0.03536453 1.9649603 1.8719511 -0.36562878 -0.27307928 0.064812504 3.946347 2.2524369 -2.5148516 -3.6185892 0.83274627 -1.1698818 -2.8107498 0.07272162 2.5554936 1.6385933 -1.2220968 -0.11326686 2.1270547 1.8348341 3.114056 2.8660069 0.1867249 -0.43038103 -0.9377062 1.2577758 1.4694184 1.3320185 0.962414 -0.92178756 -1.9408114 -0.6132122 0.981789 1.731377 0.6243431 -0.940041 0.2998227 0.049971372 1.2875975 1.2225213 0.8514521 0.51844585 0.19932358 -1.0912354 0.47629654 0.19313258 -2.0165548 -1.4205822 1.6117375 -0.865888 -0.45984113 1.4359949 -0.49742606 2.6009514 -4.2987037 -0.5444506 -1.9426646 1.8432815 -1.595771 1.453564 0.5086096 1.4306855 -1.4194639 -0.8033629 1.029058 0.4787243 2.7471414 0.32413375 -2.0020516 -1.0182457 0.3414647 0.5642744 0.3441808 -0.09359005 2.7825725 -1.1308033 -0.8800181 -0.40844703 -1.4685698 0.16270599 2.8677778 1.0373726 -1.1635213 1.2635169 -0.5713607 -0.69065225 2.30007 -2.4494417 -0.1754368 0.14351213 0.9763686 -2.2751522 0.6215493 -0.8534474 1.0572646 0.5193171 1.8451684 -0.83653176 1.8572041 -1.213092 -0.57190263 0.7517256 0.27671218 0.806083 2.726172 1.7371191 -1.1565727 -1.9076531 -0.39211875 -0.32811818 -1.7588499 -0.6141775 1.1274085 -0.28198832 2.418873 -1.0981698 0.33520377 0.6243664 1.364871 -0.9425661 2.68294 -1.0219197 2.7820067 -2.1168356 -0.43674898 -4.224299 -0.2114315 -0.17201072 1.7067802 1.9870849 |
6,433,194 | Filipin III is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound. | 6.6162434 11.458543 -2.6707683 -1.9278613 -5.3550663 -18.918945 -12.127077 4.274339 4.8464603 17.154943 3.9120107 -8.504038 -3.6493435 18.833172 8.371589 3.5320888 12.256918 -4.9114337 -25.21876 14.931123 -12.29414 -19.24705 -10.642772 -8.90659 -9.480009 5.6853747 1.924226 15.900312 -1.0863409 -11.856507 -0.081292674 -4.133202 1.889394 12.633954 19.777264 2.4201183 -3.6310515 13.464542 -5.817696 3.0891716 -11.600868 2.7258642 11.1205 0.0850239 -2.041367 -6.3527126 3.3433506 -0.6598572 -3.5536506 17.574125 13.813602 -8.649477 15.821592 -2.3273063 11.869689 3.6862922 -4.1582227 5.641524 -4.5016117 -0.5420108 10.55067 -12.712953 -5.2282963 17.341019 -6.0642867 -5.5070906 0.07853936 15.43907 -3.5769324 -8.665392 -1.5403683 8.326406 -15.27307 3.6807063 1.564256 -7.633159 -11.656056 14.209665 4.14482 9.106491 -9.1335 -5.2771673 4.6955156 11.010244 4.59137 -11.504619 11.280758 -6.551098 18.156494 -9.313378 2.276517 1.4332368 -0.22337958 3.264821 -4.86559 1.6860003 0.44399425 1.1017742 -6.1150455 -6.5478873 3.9643722 -7.3960686 -16.378553 -1.840953 19.332096 3.1898477 -3.2985036 -3.9686873 -5.374939 7.381544 -10.654703 0.67182636 3.184082 -2.8894358 18.098907 -11.525114 1.6052248 4.2673073 15.693864 7.777673 11.056567 0.6119972 -14.397294 -4.339887 10.759624 -19.247236 18.260345 7.4890447 -13.702227 10.059539 9.639391 9.233272 -17.837471 11.733736 22.713547 4.9661255 7.9852076 1.674203 10.759282 18.09735 -5.049259 0.27679715 -0.7599607 6.1588945 17.713516 -5.0781603 -10.211095 13.530465 -12.9946785 3.9858837 9.6819315 -2.5344074 -20.621521 4.087275 -3.1522434 1.0770347 20.30947 9.415205 12.77959 -8.847049 -17.237387 0.12849241 -10.714804 -3.1609955 1.1646466 -3.5830045 22.78449 11.124638 -16.97724 -5.855329 1.4533926 10.690855 6.2993426 2.3601243 -0.015861869 -2.3244946 9.493214 15.170612 -1.738883 4.5565047 -2.4975326 2.0698354 -12.407038 -0.92389697 6.115664 -8.274392 -8.427939 -4.002776 2.2365365 3.8634534 12.463333 8.005904 1.2086192 0.61096334 -0.4161571 9.842047 8.725111 0.32440552 3.7143345 7.6695557 3.9050221 -7.692732 8.014287 13.069577 5.749808 1.2619482 2.7454805 -8.315091 5.9254174 8.119613 6.618892 4.1571674 -3.7668803 -3.67389 -2.1411016 8.510007 -2.2835453 -0.18146028 -0.35222256 -15.139846 0.4090606 -11.560593 -1.7571722 5.400504 -10.396485 -13.420205 -11.109141 1.1780728 1.441243 -0.34514278 6.72552 4.1923227 7.270122 -0.5509269 -2.4412534 1.1946131 13.182795 -0.6908792 -8.455764 -12.1233635 -10.15589 -6.4837723 -6.3270063 2.0208688 1.6935925 -1.7162207 -0.28228834 -3.6603491 -7.3438935 -12.849991 8.913004 6.252773 -4.5106416 7.9133406 7.759059 8.976731 9.338957 -14.627145 -5.106898 3.1826096 -12.04233 -1.1838958 -10.38504 -2.2785919 -7.6139903 -6.096992 6.985556 -5.579162 5.520263 4.311496 0.7808158 -0.8471137 -2.7653449 2.4712029 11.610975 3.4701974 3.0555363 -3.0143156 2.635322 -1.97453 -7.0888643 -5.6907716 2.616522 5.1233625 7.284875 -15.031146 -10.528675 -2.7278936 10.764705 6.650466 -4.257719 -7.208846 21.877226 -1.3394029 -4.0188046 -20.391993 6.5161667 -4.575557 1.8168867 10.987286 |
5,281,677 | Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin. | -4.646596 1.8812878 -1.348837 -2.0164776 -0.42311674 -8.470324 -6.5294733 0.36026073 0.77745634 0.52308863 10.350104 -10.759547 -0.34785867 16.835682 8.850206 -0.0877727 6.1058836 -0.47200358 -14.231864 7.9871664 -3.188483 -5.29703 1.4923687 -6.0108438 0.2381029 -1.551682 -2.396904 10.228131 -2.7470984 -1.9667399 1.9163684 -0.6501518 5.5633287 5.1866508 1.5952411 5.0841594 -0.5395024 2.7164586 2.2250326 -3.2187803 -0.04885599 3.770291 -2.961802 -9.004767 5.0632825 -5.803436 9.052534 -6.6632133 4.1337185 7.9324846 7.1276464 -2.3254995 3.568367 5.1972666 -0.8548388 2.7794385 -5.9177127 -4.7321134 -4.6923184 -2.738619 -4.2135496 -3.072235 -4.1178 4.026234 0.024595 -3.3477483 1.6219548 1.696601 -0.16263133 5.6707315 3.5419266 -2.3863215 -1.0719396 2.2763 -3.0120914 -4.511443 -9.110705 13.739423 8.877662 9.346178 -0.36304504 -5.9127936 -0.3060978 -0.2598023 2.4520621 -1.1610283 -2.8435886 -4.4828935 13.140602 -4.4749155 -3.1733744 -6.9309225 1.2244962 -0.27164036 4.223277 1.7240586 3.130703 0.20842788 -2.5635395 0.24335125 -0.47443393 -9.270842 -7.937303 -2.944506 4.580871 3.867882 0.6564919 -8.259678 3.2279055 0.32665384 -5.5639615 -1.8451068 -5.219032 -0.5218504 8.518977 -3.8704827 1.215525 -1.2645327 3.0452466 6.482607 6.033342 0.6815235 -4.679155 -1.8979377 9.099627 -9.252502 6.9878383 5.0733395 -7.6789484 2.763002 3.4567018 1.8538793 -9.560434 2.0146744 11.854796 6.6533165 -1.9380214 -3.0114396 3.8752036 9.531042 -5.1097145 -2.5614333 -4.1322193 4.875967 11.68211 -8.144458 -1.517048 0.4287476 -5.9048443 1.4481083 9.068629 -3.0996342 -15.860157 4.101813 -4.519354 4.7623444 7.106935 0.89360833 1.8544055 -9.338191 -5.3463655 0.6490427 -2.276386 -3.614571 12.953047 -4.2728105 11.815345 7.4260726 -3.3231487 -3.861331 2.7989163 3.6156905 6.3861866 -2.7780168 2.5146832 -1.6944141 5.124286 2.2921941 -5.119461 2.4627028 4.4647117 -1.3808326 -8.709483 -4.41566 4.4961486 -3.4351747 -7.2231836 4.874103 0.28915668 1.5345516 3.7878685 -2.3918478 2.0064554 0.073085934 -6.4597125 -1.032145 3.4035864 -3.7575216 -1.4344106 -2.0888534 2.278942 -7.182573 2.8496616 3.4332173 -0.5181697 -0.0499612 -2.8777766 -1.3079565 4.6205645 2.7950118 -4.109183 6.0203695 0.14196597 -0.63713473 4.6079016 1.7520913 -1.2574903 7.056177 -1.1019307 -3.7024117 3.5415006 -9.346681 -6.165233 -1.4650705 -6.6617074 -2.547539 9.972374 -3.1563265 2.339073 -6.162877 4.530886 11.230534 1.7638612 -3.9853792 -4.0013614 -0.10630274 -2.6727061 0.70999026 -1.3405159 -2.6240299 0.6492975 -6.0771255 -4.5672092 -0.9731921 2.0562162 -1.5759319 4.994224 -1.1710701 -3.1500807 1.1732486 -0.99803346 5.517889 6.756518 -0.04115291 -4.2622714 -0.9103299 1.9026345 -7.0994644 2.4186504 -6.891834 -1.8829303 -6.58606 -5.9971147 5.8408785 -7.4457326 0.17065361 -2.2185218 0.9513871 0.07232324 5.8545957 4.844037 -5.06691 0.30910152 11.179361 11.447502 -2.2562435 5.769899 5.588774 4.2833934 -1.5732052 -11.550814 -7.6552515 -8.682623 8.132401 7.1839676 -5.62518 5.280283 0.21210961 7.9820333 1.2316101 0.5908586 1.2352314 9.473993 -3.4894755 3.4408715 -4.5842085 0.5161473 -2.1058762 2.498859 6.7499866 |
5,082,560 | N-acetyltryptophanate is a monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has a role as a metabolite. It is a conjugate base of a N-acetyltryptophan. | -2.3315122 3.4688702 0.08613177 -2.9768765 -0.119911745 -7.0900335 -2.7451928 1.942734 -2.483717 1.1597091 3.5390418 -2.9547544 1.4932303 2.500788 1.9849651 -2.4714425 0.72734886 0.7401869 -5.861927 3.7350845 -5.0080023 -3.5328145 -1.8792627 -4.6491284 -0.735768 -0.5739521 1.5252475 4.3059936 -2.03559 -4.370035 -2.246932 -3.4763305 2.1926045 1.2773284 1.1934166 3.1168065 1.5791328 2.8600225 0.028696418 4.419433 -1.0117435 0.69686127 0.9955366 -1.7937266 -3.2013454 -1.2924372 3.467687 0.570918 -1.6130973 3.6725552 5.436438 0.75164896 2.698133 3.472289 1.6561085 -2.422325 0.047367066 -2.6532264 -3.5823572 -0.31887555 -1.2263967 0.6353687 1.5361311 0.4869804 -3.6651008 4.058849 -0.15924811 0.15044609 0.34504104 0.5194939 0.26103008 4.1624126 -3.888071 -0.9087358 -2.9278257 -0.16361663 -4.4912305 1.0188977 2.1395679 5.888696 -1.2872192 -2.593277 -0.55289334 1.6764276 -0.19940454 -1.3853931 2.406506 0.39332676 2.7221324 0.6630478 -0.9999863 -0.98788893 -1.4290901 2.279708 -0.949474 1.0473822 0.30249915 -0.14800489 -6.540544 -0.974442 -0.6803442 -1.0845941 -4.9480424 -3.9166222 2.0370843 -1.7916443 0.885255 -4.0499544 0.5013822 2.8400726 -1.5041733 -5.2538376 -4.280323 -0.012844011 4.9695306 -3.9738648 4.876441 2.1272993 2.21895 5.3518224 2.1636612 -1.3269508 -3.9992864 -0.36513257 5.8504357 -5.547107 5.385219 6.4408565 1.0992079 2.6150591 7.3509183 0.551685 -7.5200567 4.203464 5.8913116 1.6612893 -2.0020828 -5.5346794 5.461668 4.6453714 -2.276949 -1.1109775 0.71998626 5.9444833 8.8107605 -6.4859095 0.352987 1.507809 -5.2995977 1.7099916 4.322981 -1.0008974 -9.785386 0.8288805 -0.26886788 -1.2479742 5.1285925 -0.078709766 3.4611726 -5.214256 -4.332787 1.518163 -2.579649 -5.8908334 3.328041 -5.7675185 6.6214867 3.0105457 -3.5575902 -0.6095631 -1.9231954 1.690617 3.6849074 -0.46320432 2.1848934 -3.7827904 5.3163366 3.8717132 -4.3383517 -5.701811 8.099897 -1.013176 -3.320918 1.0747433 4.0706725 -0.73262525 -5.9168835 3.346856 -0.13945958 1.430433 7.947796 1.9513294 0.5820471 -2.5465791 -4.7404547 0.54048914 3.3337147 0.56965697 -0.9188426 -2.1464984 -1.2471721 -7.4754353 2.4159026 2.4283497 -0.85215443 0.3495695 3.1209953 0.44694984 5.022439 3.7666879 -1.1769413 4.333374 0.6571813 -0.30497476 4.8181763 1.8137211 -4.8246927 1.0376961 -0.22539856 -1.1754475 1.3108302 -1.9943508 -4.6497173 -0.8592757 -7.1391487 0.5661776 2.482659 -1.0705693 -0.6124748 -0.116874665 -0.1147508 4.396176 -0.99945873 -1.9039924 0.14059773 0.09943774 0.68972176 -0.5237659 0.09153977 0.8017299 3.6797912 -2.356669 -2.6310985 -1.9156064 1.0663948 -3.3939838 1.3120195 1.2805514 -3.2305398 3.2526178 3.2346456 4.738283 1.0751461 1.2313341 -4.9901276 0.07621655 4.7198706 -5.230574 2.1876917 -3.5877576 0.34006435 -3.2865498 -3.534865 1.3876485 -4.1440024 0.278127 0.06987676 2.3319936 2.9529583 -0.19879867 0.6276358 -0.24754006 2.4636285 8.515483 7.968419 -3.0517833 3.5578556 2.8586495 -1.7893807 -1.5212083 -4.707277 -3.8611522 -4.2610154 4.165061 4.1519647 -3.4245315 2.940254 0.24291618 4.2876554 -1.5966802 6.444994 1.2716781 5.5083733 -3.6586049 0.254391 -2.9139926 -0.15528399 0.38190982 3.400672 2.379365 |
15,661,823 | 3-C-methylluteolin is a tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is a tetrahydroxyflavone and a 3'-hydroxyflavonoid. | -1.9585161 1.9942607 -2.608275 -3.2520065 0.16372272 -7.5881906 -4.1160226 3.9709456 0.7791476 0.49216044 7.3884225 -9.10557 0.73866487 13.5042715 7.982892 -0.43375248 7.0077004 -0.4695794 -12.330429 4.875053 -3.9631765 -7.01217 0.86109275 -6.021351 3.1277354 -1.0787044 -0.63461447 8.243027 -3.5924125 -2.1780019 -0.92581654 -0.5476094 5.002859 4.261056 1.106253 4.87585 0.2396422 2.4254007 1.4603597 -2.3707345 -0.822408 0.94832224 -0.644402 -8.339802 2.6044514 -1.1040384 9.047354 -3.487036 3.0726233 9.165688 6.029089 -0.056851827 2.4754095 5.1610126 -2.060303 2.5222745 -6.7227015 -4.8499103 -2.4405057 -1.1561546 -2.912913 -3.295261 -1.6120098 0.89171916 -1.4102538 -0.9515102 0.87495965 3.6578798 -2.3378115 4.799376 4.6902685 -2.1345603 -1.101257 0.2916832 -3.0429387 -5.8152237 -6.559804 11.336494 9.1436205 7.713517 1.5080875 -4.888602 0.45209354 0.2588449 1.2473828 -1.0681907 -0.22232038 -2.8383968 10.01399 -4.8990297 -1.6969332 -7.2341514 -0.5990104 -0.44319403 1.9996579 1.3488348 1.960669 0.95144165 -5.955338 1.1897913 -0.3229927 -8.940987 -8.193723 -1.9106084 6.0835648 1.4410102 -0.3443328 -3.8584692 3.050005 -3.3587978 -5.636513 -0.7207318 -2.3640404 -0.6025393 7.605464 -5.193672 1.347088 -2.5879498 2.9827228 8.823338 4.787964 0.90671843 -6.0141993 -3.7787683 8.236886 -6.7158685 4.809241 4.889523 -5.525791 2.2137058 2.9449184 1.6536158 -8.253747 -0.8834992 11.289879 6.2515597 -2.554531 -4.178851 4.6673098 9.279473 -3.7900424 -2.9082556 -3.144223 6.1952925 10.819821 -6.7929487 -1.3932945 0.80600977 -6.5513854 0.04917889 8.836558 -3.616635 -15.563847 3.2542603 -4.739212 2.810348 6.383538 1.7708535 -1.0037657 -8.796769 -2.4267163 0.58113045 -1.5387194 -4.4080386 10.043787 -2.9087257 11.094994 4.8813124 -1.3969012 -4.9291596 -0.45551625 3.0700462 7.081597 -2.6520138 1.0013185 -0.92757756 4.520709 0.6686335 -3.8206375 4.2114234 4.4917917 -2.8261435 -9.832779 -3.6769063 3.2428355 -2.3991203 -6.1856766 4.0016484 -0.2662603 1.9434512 6.4286866 -0.46286255 0.60805696 0.93020165 -7.8493266 -1.0428598 3.6116788 -2.7600744 -2.5666542 -2.9001374 1.058251 -9.049461 2.435714 3.0963974 -2.459925 -0.50087166 -1.3560927 -2.8002694 5.3492923 1.9948851 -2.273658 7.056649 0.27299568 -0.012866616 3.886156 0.56408507 -0.9518325 5.189249 -1.547275 -4.78006 0.8613601 -8.245328 -5.95848 -2.1471837 -6.0378804 -2.0984724 8.531543 -3.5654275 2.3174646 -6.7337804 4.5861955 9.776176 3.358912 -2.608389 -4.901955 -0.8942372 -2.4414313 1.3990113 -0.0010594577 -3.2977297 1.1492525 -6.286212 -5.7254243 0.07919075 2.181629 -1.8783897 3.8080137 -0.48409504 -3.045186 1.6550053 1.2695203 6.31307 3.2688365 0.7448146 -3.9541545 -0.7806317 3.4264722 -6.4679155 1.742467 -7.2600393 0.04235337 -5.9438057 -5.6898937 5.245661 -8.680454 0.5626928 0.1889884 0.26779413 0.6006497 5.8935146 4.802747 -2.751112 -0.34980467 11.621188 8.914606 -2.3221292 4.7876234 5.853332 2.67534 -1.4422559 -9.43587 -6.908515 -4.9769025 6.337783 5.86302 -6.0579786 3.0019636 0.59744036 8.317027 2.430218 0.4025626 0.80239815 6.9859266 -2.0472791 2.2000453 -5.095409 3.490141 -2.64083 2.0297096 3.207174 |
134,692,042 | Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. | -2.934234 20.649263 13.071454 1.8139253 5.560936 -53.058037 3.7700434 -0.52075577 33.162235 10.117607 -2.0804625 -13.994098 -24.597292 21.4744 15.211231 -8.723705 13.205244 -20.643394 -66.26015 31.052534 -15.311069 -36.90069 -30.827435 -14.957871 -27.539963 8.561253 3.5087066 17.181202 3.242692 -16.093618 4.479339 -2.8596678 7.9855275 23.770708 47.34191 -2.3909774 -14.250256 28.589033 5.380087 -1.5382488 -30.962082 9.3525095 -4.8169813 6.037812 -7.5325975 -0.25562674 -1.576784 15.442978 -1.4384568 53.715904 18.170998 -9.34119 25.36574 2.8668175 40.83312 0.75818527 -9.720339 22.519762 -10.892836 -4.1181784 7.927642 -20.747858 -1.0115771 18.024195 -13.529634 -3.3134434 8.322308 10.90611 -2.4634907 -21.678223 1.5077903 11.710072 -22.054306 14.975331 2.8789911 -15.409825 -43.20822 30.851894 -6.448759 6.13068 -22.330774 -16.444775 -11.569482 6.546877 12.238787 -3.673369 23.840925 8.321074 18.458212 -11.577748 -3.029166 -0.5508003 -0.010072678 5.5724277 -3.9209874 -16.816217 21.523203 6.5426903 2.1845686 -8.809314 23.324633 -0.15710245 -34.21093 0.5026457 24.105211 13.814006 2.321274 3.1991546 4.7806478 12.461873 -16.376732 17.333591 11.665778 -6.7988615 38.224373 -24.040735 -13.965833 9.708497 30.52866 19.531202 27.205608 9.964548 -32.286995 -10.195476 15.997326 -55.803448 42.108875 19.073633 -32.02494 20.363605 -0.4597149 7.5578465 -28.095385 42.392544 56.83135 14.280563 16.388163 -6.060869 34.756847 36.06025 -22.25361 0.5388485 10.928155 11.093867 59.551647 -16.470139 -20.423807 42.67939 -33.747196 7.4047227 25.582613 11.3285055 -23.426373 7.8994164 -3.4458606 19.4804 44.61334 27.494556 50.96593 -11.041208 -48.05065 3.4786174 -21.77706 -1.94042 16.706482 -6.467489 75.83085 20.431854 -24.951134 0.24772446 20.61438 27.56362 20.360401 -9.125592 -8.2318325 3.5498488 33.611958 29.07252 -6.737117 -3.635993 -28.608526 7.9240956 -25.659899 -1.3858839 5.7636595 -8.978781 9.056989 -24.800568 8.389591 -4.1952496 16.807287 13.925393 4.2872753 17.98359 2.4573264 20.6977 1.2117342 1.1382475 6.4318695 5.583682 1.9567922 -4.074423 14.54 35.44829 15.6367 -4.474564 -9.698722 0.045684665 -3.4461539 21.676048 4.6938143 -8.488531 -22.610878 -12.43803 -15.104081 23.560616 -4.900223 0.9913771 13.138201 -19.074106 -8.007916 -5.5689487 0.775039 24.179317 -12.256001 -26.364368 -27.133175 4.3388467 14.532431 10.855764 2.0628057 7.353395 10.201253 3.7689075 -6.7998796 3.8848193 33.714264 -1.5797864 -36.391968 -16.388685 -9.062719 -7.0686126 -0.67494714 -5.035457 23.451317 6.675473 5.7282557 -21.880621 -5.7177978 -4.9784756 7.5461006 8.804242 -16.506338 13.48453 19.055294 24.963072 -0.32460096 -42.37678 -20.864834 9.167173 -19.812828 -16.067291 6.348852 -3.8634267 6.7436495 -13.452535 20.343946 11.877746 24.56878 -2.6519778 2.4920857 2.775571 4.2342486 0.6903361 42.629444 38.64734 -1.1166058 -19.167656 18.780348 15.236494 5.215455 -12.1009445 2.0381937 0.49333766 25.976599 -22.400877 -15.792187 -13.358286 32.67034 9.087061 11.044072 -12.405441 45.954453 -2.5946865 14.8537 -34.791733 -6.811785 -10.1754 19.75784 9.915255 |
134,160,292 | Beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. | -2.7349672 22.054047 13.533054 1.4613453 4.504757 -55.358047 4.6630173 -0.24496934 35.29617 9.574182 -2.907379 -14.167767 -25.893791 21.453714 14.838641 -8.517095 13.381869 -20.50878 -68.01399 31.54233 -14.944078 -38.87545 -30.510742 -14.397679 -28.611624 7.6103253 4.0300355 16.027401 4.0652604 -15.740616 4.925458 -2.6622975 9.051436 23.232037 48.24893 -1.5430286 -12.609944 28.436522 5.37525 -1.7465539 -32.87965 10.267886 -5.3701005 4.391617 -7.2494683 0.58837384 -2.0988824 16.148695 -1.6598939 56.11326 18.52288 -8.396102 25.724756 1.6326797 41.438965 1.6805589 -10.623748 23.054886 -10.404168 -4.071308 9.49227 -20.625677 -0.99971163 16.518782 -13.516877 -2.9801075 9.406561 10.939673 -1.9479054 -22.83393 2.1011467 12.694717 -22.18619 15.654108 3.3683257 -15.639888 -43.87997 33.609203 -6.8560944 6.753997 -22.028875 -18.972378 -11.692676 5.697067 12.815709 -3.4903584 26.047413 8.45293 19.824772 -12.367011 -2.7040858 -2.3880544 -0.07526453 5.3243093 -3.2344425 -16.149277 23.86747 7.802701 1.2408621 -9.336976 24.316296 -0.9973307 -36.435432 -0.59240985 25.39819 13.986522 2.1923394 3.529165 5.7760563 11.324375 -17.125565 17.697857 13.130653 -7.2340465 40.728672 -24.27736 -14.413411 10.041169 30.256151 19.827456 28.148426 8.730407 -34.310375 -10.182124 15.272088 -56.930412 41.615276 20.305386 -33.328182 21.371948 -1.1540132 8.116346 -28.573141 41.517666 59.851448 14.704672 17.695347 -6.653325 35.915524 36.58876 -22.734325 1.3133708 10.942849 9.919935 61.49348 -17.834362 -21.874935 43.59747 -34.04362 7.568526 28.124376 11.003754 -24.390425 8.1037855 -3.499647 21.611273 47.64415 27.881067 51.9793 -11.228665 -47.931854 3.4825227 -21.962397 -1.6318407 17.2666 -6.332712 78.82098 19.620995 -24.80227 0.23676601 22.312735 28.920527 21.848852 -10.30743 -8.337695 4.467588 34.00759 29.613344 -6.610051 -2.251849 -30.236517 7.824991 -27.656607 -1.2599483 5.349794 -9.745768 10.8887825 -24.77497 7.2716026 -5.4077473 17.249552 14.486768 5.0222573 19.261538 3.0294752 21.635014 2.3030727 2.0996463 5.311626 5.9965334 1.7364409 -3.8307223 15.05798 35.79518 16.78797 -4.357845 -10.439061 0.006337784 -3.8249052 22.825275 6.3195605 -8.258692 -23.767164 -12.849098 -16.33101 23.321152 -4.938915 1.1111939 14.083905 -19.782545 -7.7215834 -6.023127 0.7035291 24.848732 -10.51862 -27.542374 -28.34142 4.8102407 15.59685 10.310804 1.8269347 6.9727154 11.190296 4.661243 -7.5357385 3.053895 34.870052 -1.0867282 -37.947594 -17.348604 -10.585395 -8.136622 -2.2908776 -4.1701 25.01629 7.2408524 3.8450532 -21.999516 -5.2059174 -5.2010984 7.4081006 9.572035 -17.022974 14.244708 20.187895 26.335949 -1.4432386 -42.55589 -21.23349 9.444948 -21.765652 -16.173948 8.407166 -2.2867913 6.567062 -14.339898 20.440706 11.796601 22.913382 -3.1967223 1.9057469 4.251825 2.5210052 -0.79864556 42.932682 41.50839 -1.7167056 -19.59622 19.936071 17.365934 5.866129 -11.764173 2.8399918 -0.6527182 26.447561 -23.918184 -16.620516 -13.963341 33.309227 9.483682 9.114991 -13.949144 47.988144 -2.0964358 15.3754425 -35.806076 -6.7186713 -11.05316 20.080784 11.483379 |
88,994,736 | (20S,23,24)-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol. | 9.290576 10.290397 -1.8877422 -2.200239 -8.605844 -5.593592 -7.479861 0.04250489 -3.9555805 10.194809 8.97835 -8.877291 -0.40001103 15.788588 1.5774901 0.74873537 14.311377 -1.4692236 -10.907276 6.3525596 -10.469271 -6.6029963 -7.112667 -6.6052504 -10.682651 2.4478612 2.3119323 18.932846 -1.6818743 -5.6232963 1.700423 0.75641453 -1.6053864 9.338671 15.226334 0.7182076 0.94027936 2.3619516 -6.143692 1.8698069 -5.9648066 -1.3973765 10.867351 -2.115939 -4.195836 -2.3055916 4.936388 -1.3933859 -2.8896945 4.4790816 8.512463 -0.9684166 4.8736343 1.4595386 1.920554 8.93848 1.8259274 6.2947206 -0.6064716 -2.329763 5.2000995 -9.721524 -1.3612936 12.980485 -0.782698 -1.5582373 3.5841403 3.814324 1.6031098 -5.3776436 -1.002212 6.4031353 -6.4385962 -2.125495 3.8848197 -4.1698637 -4.6461535 13.661897 6.870146 5.3842425 -4.025481 -1.806638 0.12131548 11.091589 4.3984194 -7.976854 3.8810825 -4.166877 17.63893 -6.888403 3.4062047 -5.030075 -2.9370089 2.6696086 -3.0451376 7.6997886 -2.074685 2.7290392 -5.2298965 1.3204291 4.3150434 -8.264485 -8.151028 -0.013448417 5.5540485 2.790595 -9.916641 0.8442031 -2.327244 8.352924 -8.111907 -0.40494677 -1.0920833 -3.7332864 4.3741508 -6.29552 -4.4735537 -0.28930607 8.510948 10.471669 2.6753354 3.913472 -3.8840003 -1.8599622 6.6811833 -11.128801 10.869793 7.435008 -3.9877572 9.458566 5.233837 -0.44396228 -13.060913 1.679467 10.870382 0.31995243 3.3560412 4.6968603 10.184614 5.887788 -8.451867 -1.1256889 3.0964427 8.955589 4.28593 -7.7930193 -7.68229 7.732692 -5.2599926 -0.03769447 -4.796637 -4.9130588 -11.635887 7.0999823 4.8678684 -4.633294 1.9496361 6.7975235 8.236097 -5.5686035 -4.555708 4.175749 -6.72307 -6.808597 -10.11266 0.58092296 10.499214 3.1743984 -0.2491676 -1.5037916 -3.5372827 8.694572 0.6535385 0.4175348 -3.4552138 -2.4312081 1.5279036 8.896385 -3.4777153 2.169269 0.773569 2.5548556 -7.402116 0.2931134 6.040079 -1.6179569 -3.3504643 -0.13376062 2.7926817 4.447956 8.465278 8.603067 7.0464907 -7.514981 3.3607068 5.180141 6.927135 -1.9350448 2.7615905 4.9381175 5.868656 1.2372844 6.6462736 5.2340407 3.8533056 3.8399727 1.1002347 -4.9167624 3.2916183 2.0288823 5.201343 -0.5156593 -2.6602833 -2.2321062 2.5867603 4.3126483 0.90638125 -5.433208 1.9381164 1.4802665 5.2640147 -4.5464764 -2.3570876 0.25898558 -5.220282 -6.69525 -5.0818133 -0.4922792 -2.3299994 6.8698535 0.81382823 0.52834094 7.354574 -0.7802819 4.3101587 0.20680264 4.0046372 0.4613868 -2.0512981 -11.161436 -6.8665905 -4.430264 -3.4217803 -0.62060666 -3.0811832 4.3343225 -0.42132297 3.1570036 -3.4999828 -1.692754 5.057174 6.4290648 0.9528366 5.682346 -0.05831638 4.9970083 7.127472 -4.7531586 -2.4390016 0.77565503 -5.2180066 2.5633242 -6.6963067 -1.7824563 -8.684662 -2.2850814 4.907104 -2.0271327 7.7521963 0.778557 -1.8452779 -3.410829 -5.721432 7.8682795 6.518583 -0.065889746 -3.4245706 0.57818204 -2.4059772 -8.080181 -14.361631 -1.2060694 -4.317873 1.653302 3.30228 -6.3167195 -12.268935 -3.0569446 11.8526 7.145108 3.0117579 -0.31416 14.010474 -2.1586058 -3.067361 -12.937627 0.587606 -0.3508989 0.5708215 5.8441505 |
6,773 | 2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone. | -1.4701486 4.3251634 -3.3236063 -2.5577445 -0.90426296 -3.97104 -4.932166 3.0760534 -1.7285666 0.7299233 3.9693332 -5.310308 1.5807093 7.0549083 2.686967 -2.4305708 2.352046 2.8954344 -6.1884704 1.6096795 -2.5539074 -1.8749583 0.98273754 -4.129284 1.5065941 -1.1065031 -1.6303893 5.5511928 -2.489925 -4.8365335 -1.4774842 0.5420155 2.134364 2.255003 0.0037686445 4.684088 0.46166438 0.18942255 0.087944165 -0.66117775 -0.15708809 1.4338003 2.1645422 -6.1001506 -0.58306974 -3.0221124 6.609359 -3.3808436 0.3023625 1.9831125 5.6172075 -0.89500296 1.9002814 4.0437803 -3.1781826 -0.17253813 -3.6508005 -5.618854 -2.8826582 0.54690063 -2.1309278 1.4492625 -2.7704244 0.07954401 -2.908696 1.8660936 -0.20371 2.7368736 -3.0559464 5.1506543 1.7183614 1.8667151 -0.3284362 -0.9877647 -0.9132369 -2.7880042 -4.717099 6.403857 7.9143324 8.491206 1.7651259 -2.5990758 2.0237145 1.1036272 -1.8411934 0.0018455833 1.2647218 -3.8385608 6.526099 -3.4483538 -1.5739816 -5.2753234 -1.4951274 0.51639295 0.5614345 1.3906388 1.3625724 0.09425947 -4.524361 0.73306835 -4.3784018 -4.581145 -4.9536476 -1.3803873 5.4176188 0.2514278 -0.17611313 -4.317998 1.1125953 0.48693648 -2.4573605 -3.898342 -2.8465688 -2.085686 5.219794 -2.1243734 2.9640386 -0.30367702 1.3488781 4.8635817 2.0032587 -1.1991403 -4.358889 -1.1298267 7.483036 -4.4591017 4.8968167 3.330782 0.5578096 0.89774865 4.5962625 0.43278188 -6.295483 -0.27867883 6.667418 3.7894733 -1.6806922 -3.6283932 0.2801585 7.027435 -3.0512853 -0.74354464 -3.2105632 2.7915788 7.0412984 -4.735631 -2.7211576 -0.114689246 -5.0309863 0.9553055 8.489172 -5.021894 -11.74112 2.5637643 -0.24441168 -1.4603922 3.1177797 0.08272896 -1.800089 -7.27207 0.69746155 0.47194433 -4.6585503 -0.9067452 4.8457284 -2.0445187 7.1036983 3.0477605 -2.0384471 -3.5527482 -0.4150437 -1.3326066 4.291089 -1.4061655 1.5513599 -3.6499803 3.6128213 0.23273352 -2.7902923 2.5286663 5.829597 -0.521639 -5.154174 -2.774668 1.5825145 -0.292778 -6.993655 5.203039 -1.987171 -1.1203334 3.7634695 -0.6021525 0.50211173 -1.8751634 -5.9010525 -4.09223 2.627748 -2.0121377 -1.2108783 0.05995231 1.0827618 -8.849778 0.92054695 2.2850378 0.77679235 3.1949632 -0.15630817 -4.4936423 5.582563 0.7149911 -0.04793654 8.868502 2.3198807 3.4492774 3.9452548 0.5150987 -0.7059238 3.5182998 -0.27641666 -2.826386 1.4021349 -7.6407948 -4.4820943 -2.5200322 -5.601935 0.22411439 7.3899636 -3.4135861 2.4519858 -5.3163066 2.797218 8.700284 3.797017 -3.3719878 -1.5402045 -0.5696773 -2.2809532 0.23201552 2.8551223 -1.4917107 -1.464064 -6.9550734 -5.625242 0.8641853 -0.9569479 -4.7161617 4.91669 -0.5775844 -3.9098444 0.525131 2.2477782 5.0859127 4.134551 -2.6712883 -2.164201 -0.5950192 3.251382 -2.5418968 1.4278213 -6.543722 -0.11014527 -3.816491 -6.2135577 3.7243173 -5.0379543 -0.7917396 0.34358588 1.3789613 -0.5405177 3.4771674 1.7993009 -1.2387643 0.6129483 8.230961 8.033404 -3.0389686 3.797233 4.0508432 0.8011488 -1.7347783 -7.626532 -7.103685 -4.1764927 7.303891 3.6611884 -3.5669553 2.0765078 -0.27397323 5.6267934 0.9202063 -0.34569618 1.6829693 5.3962927 -2.6734114 1.5199981 -4.603484 3.0296788 0.97571766 0.06493178 5.5636697 |
54,681,167 | Cis-caffeate is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is a conjugate base of a cis-caffeic acid. | 0.12585506 2.8943973 -0.7356662 -2.8064966 -0.49692237 -5.952807 -3.745884 1.7879403 -2.2286184 2.2067542 6.6968613 -5.179624 2.2957249 3.5134797 3.1236143 -0.80326545 2.3322313 0.036767162 -6.230745 3.1095595 -2.6178346 -3.5846195 0.60330224 -5.3934474 -0.9848219 -0.1415033 1.8500762 6.082734 -2.3881702 -3.0282216 -1.2464541 -1.133204 1.9989274 2.3762643 2.216249 3.365537 1.4597404 1.8842344 1.0939108 1.3004539 -1.1862171 0.5389205 -0.321561 -3.2628264 0.565566 0.5520761 3.5151842 -1.9091928 -0.6483588 1.6155901 3.7720294 0.6196843 0.14610942 2.277324 -0.6613798 0.2012473 -3.7729235 -0.5581058 -0.20817816 -0.5296837 -0.7831985 -0.5386142 -0.9830097 0.43863517 -1.0452482 0.9888865 1.202867 1.4530019 0.27978367 -0.48437893 3.1288862 0.13111858 -2.0384452 -0.2924496 -2.456239 -2.919099 -4.929632 4.6033554 4.9685893 4.6843414 0.6837038 -3.2014704 -0.5937475 0.55052435 0.33270887 -1.6169845 -3.3015237 -0.58391756 3.9877043 -1.7922709 -0.4587493 -2.8453355 0.7792136 0.30642888 -0.018972859 -0.107701845 1.1859806 -1.4494454 -4.70341 0.8020123 1.242018 -3.4562943 -3.8123245 -1.555271 1.3475928 0.6384086 -0.513312 -1.9275523 1.7662146 -0.43319592 -1.3657974 -1.1627918 -2.77587 -2.598482 4.067783 -1.8427922 0.29549626 1.7969921 1.4758193 4.545376 3.134883 -1.2388022 -1.324027 -2.027383 4.272351 -3.880767 2.7677886 4.2530265 -2.2659388 0.555135 0.9048103 -0.43600357 -5.374307 -0.26823023 4.3520064 3.2943587 -0.60895306 -4.264238 4.171048 3.9281456 -0.45798057 0.5656996 -0.9161685 2.165322 5.2973113 -6.336345 -2.6327949 1.8332071 -2.1403222 0.12584347 3.2920353 -2.0406337 -6.6624026 1.2995603 -0.25124836 0.86342275 2.193932 0.76910776 1.4481865 -3.5399575 -2.3655407 0.677979 0.6949746 -1.597205 5.071282 -1.6979196 5.318939 3.5086951 -2.1801536 -1.8917018 -0.23459746 2.480442 3.0048912 -0.36116993 0.008399606 -0.349655 4.0414505 0.4605769 -1.9310997 0.680153 3.1281936 -2.8033447 -6.4035077 -2.0557609 1.1482983 -0.68924135 -4.5273495 0.7924858 -1.1514323 0.29030982 4.0421124 0.955288 1.5768042 0.5636214 -2.3585603 1.1784698 5.176036 -1.4912018 0.42630458 -0.52735114 0.026920408 -3.3062692 1.1106554 2.1642706 -0.7430942 -0.85422695 1.2564019 -2.4152727 4.0384717 0.42274716 -1.201786 3.8290746 1.9943537 -1.3848875 3.8555837 -0.8032541 -0.8763912 -0.20868927 0.83017695 -1.6560743 0.9824482 -1.6464196 -5.1947145 0.58799374 -3.3070042 1.2408458 2.1396914 -0.07794586 0.730361 -1.620192 1.933014 5.2623577 1.0155505 -1.1292866 -2.3517923 -1.8219867 -1.8133521 -0.6826775 -1.2885987 -1.6910312 -0.12288402 -2.5091925 -1.8851913 0.070174485 1.1158496 -0.74486244 0.10961905 0.73797077 -1.9023726 1.3770384 1.6825613 3.201702 0.546785 0.8512349 -2.1701157 -1.3743243 2.9097853 -2.40251 0.14832108 -3.6405685 0.7330443 -4.00348 -3.077261 0.5886978 -4.1695795 1.168518 2.0318916 0.20346242 0.69560236 0.7056638 0.9029778 -1.1042477 1.2854761 5.729727 2.6632504 0.18438193 2.0418239 3.1326098 0.63938236 -0.36844546 -5.283392 -1.2472806 -1.3198789 3.0091386 2.2365766 -2.2884865 2.1410632 -0.3956591 2.6442914 2.262385 1.1222337 0.40341735 1.9953475 -1.065177 1.0808021 -2.357573 1.5152632 -0.07928705 2.8038864 2.7788074 |
45,266,581 | 4-aminobutanoyl-CoA(3-) is a triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is a conjugate base of a 4-aminobutanoyl-CoA. | 7.3849444 18.904457 7.2024946 -7.8641376 7.0924096 -23.46188 -4.248524 16.428457 5.8868265 13.460151 16.965824 -12.652332 -2.2197735 6.616468 5.192719 -11.402389 3.9137294 -0.6607568 -29.516071 11.065247 -21.904943 -17.873804 -19.801973 -15.6887245 -16.040457 8.217444 4.1945267 15.968802 -8.205184 -14.731648 -1.5480475 -3.8253257 2.267983 14.996822 18.311394 7.498927 3.9064283 18.808142 0.39091107 5.0355463 -13.996363 -2.24766 -3.9648187 -8.04551 -17.252808 1.710798 8.8090725 0.12774622 -4.804902 7.7614636 22.954517 -1.9236012 14.426585 10.43118 18.620548 -5.9576607 3.5269604 -2.4425812 -9.795609 -11.235654 6.392664 -11.164245 9.135474 11.925888 -3.039593 -0.6134438 7.564552 1.0624943 5.6815176 1.769268 0.41862875 8.208826 -18.943485 6.5115547 -2.5275116 2.032458 -18.72802 6.5994616 5.670128 6.5343723 -8.540506 -11.8224535 -1.5934151 6.886848 2.4226918 -2.6600964 13.6931095 9.743399 14.904306 -6.8252354 -4.125448 0.09647342 5.7121353 2.8922043 -9.038918 0.24689047 15.059894 -1.417244 5.2746854 2.841253 9.370485 9.051226 -10.427409 -1.9674982 -2.9020634 -3.6597488 1.5800433 -3.3623471 8.553428 20.910128 -18.450302 -5.4674883 -11.431439 -1.2155377 16.354445 0.5742744 -2.28113 -1.4345834 13.960181 12.001272 19.894213 -3.3666499 -25.728592 -1.0814247 11.201136 -23.394392 28.141846 15.497419 -1.1020097 20.022448 12.752299 0.146548 -16.30559 17.706116 23.476397 2.3220258 8.445898 -0.5741145 26.740244 14.704972 -0.5046605 -6.2160087 4.9427032 17.306637 26.545105 -21.582464 -3.2917137 26.535713 -22.116056 3.178229 15.183859 2.682395 -22.748747 0.28793705 -4.9340234 4.9987025 18.651875 20.151299 22.331827 -9.8923235 -13.760303 2.8941433 -20.189976 -11.074143 9.647646 -12.965304 26.013708 11.393771 -19.219257 0.30040318 7.668083 12.235814 10.517527 -7.991165 1.988215 -7.640861 23.475689 9.640203 0.9918809 -7.136677 2.535173 -0.19705732 -6.668766 -3.2628908 11.250695 0.038230326 -2.9750378 -2.7040985 4.0371804 0.29552248 15.027454 14.163476 1.2254556 -2.6933289 -9.545009 4.517065 1.6267928 -2.6610956 -2.410716 -1.4339752 -10.722994 -10.8666525 11.390889 17.8964 2.2710118 3.6894562 2.8568754 -2.0788648 13.121662 13.915384 1.7375567 2.771327 -0.3477213 2.94389 -1.497516 10.199971 -4.9692426 7.1536193 13.65021 -0.11182355 -1.9795827 -7.718825 -8.879252 7.361928 -16.255915 -11.192855 -3.7491946 -0.33606195 0.12378062 -1.7063614 -2.5297675 13.092038 -6.0820985 -6.4888988 2.4389148 1.6663612 19.141184 -4.7140055 -0.94306743 -3.0671885 8.623284 0.4037102 -1.4901084 -7.5815234 13.057314 -1.9717946 2.412971 -5.309074 -3.9110694 -0.21629706 14.063833 7.5004315 6.1681476 0.08314839 -2.2319221 7.89519 4.784069 -20.70202 -3.9674041 -4.3838353 -0.14675727 -7.923982 -1.8859723 -3.6821773 7.541415 -4.045609 5.1884766 4.0072546 10.762849 -5.9400153 -0.8859742 7.478551 14.970814 -0.59762424 22.999245 4.228766 -0.014110953 -13.582604 -0.44542247 3.6400468 3.1087408 -7.713714 -10.071125 -0.2812722 14.667487 -9.021308 -0.919773 -7.481006 8.276598 -4.7630577 17.705744 0.8149361 14.576792 -6.6213775 4.3916707 -17.319965 -3.546722 8.703445 6.7617936 7.614195 |
16,722,114 | Hydrogenobyrinic acid a,c-diamide is a precorrin. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-) and a hydrogenobyrinic acid a,c-diamide(2-). | 2.401508 11.586989 -11.072446 -10.503245 -6.9365416 -7.6352234 -7.358461 10.761627 -0.2617983 11.622386 7.146582 -25.682795 -0.80074704 10.759908 1.2778203 -15.386929 18.11765 -1.7463208 -24.976587 1.3524308 -0.83868617 -20.304066 -8.725901 -9.335525 -8.515354 13.221631 1.8233926 21.03354 -8.998225 -23.073288 -4.943295 -2.6850078 2.2235813 20.045433 10.924563 7.5530643 -9.513179 17.288681 0.4632152 9.719252 -9.044064 2.9301722 7.546718 -18.53819 -20.592487 -0.33051187 -2.8923743 3.0796952 -3.0025918 9.966061 6.9739065 -7.398146 9.041513 15.53392 6.5095778 11.021496 3.787422 -1.1507694 -4.1701035 -5.3279314 15.434351 -12.8643875 -2.0127585 16.532766 -11.520103 -6.8113213 9.473164 18.663683 1.3660244 -3.6076605 1.958424 7.29585 -25.459518 -6.1254916 2.7736375 -8.607757 -4.11557 9.738658 11.29831 18.889528 -0.9221601 -12.896454 -5.2768764 18.844236 6.15157 -0.5871698 1.777091 5.1280694 9.678728 -11.646105 -7.308631 7.0206156 5.2556233 -0.12565929 -2.393628 9.821828 3.6868832 1.0424778 -8.58445 -3.3802457 4.2100077 -21.544035 -17.071276 -5.096793 3.438306 4.238604 1.1689664 -13.280639 -2.9398735 19.495775 -6.0765038 7.586828 -16.247784 -10.113925 10.022371 -4.1424427 10.573873 -4.476542 3.2842424 21.321823 9.2995825 -1.4404241 -11.119844 -3.8261597 7.228125 -21.855392 22.256817 5.5432363 -1.3723353 16.088524 13.063857 -8.218271 -13.722701 3.746645 23.394024 6.0342193 3.8521652 11.859197 36.34815 18.872028 -12.394853 -7.048794 -4.9368086 11.424119 12.428741 -24.05352 -16.026693 14.34543 -15.910437 3.9329739 -0.46827585 -1.3399727 -32.18468 -0.7681181 -1.7736812 -1.7541978 21.636877 20.265728 22.599274 -16.699936 -17.516104 5.9803295 -8.890393 -12.82778 -1.4687831 -7.2501516 23.376423 13.289362 -13.078107 0.5218345 -1.0511937 7.0438695 7.974467 2.6952555 -1.6105591 -9.19267 11.851724 17.910727 -5.7117877 -3.2355664 5.1967926 -5.3436513 -16.365808 -6.25008 15.663946 -1.8434955 -23.571598 14.679758 8.677586 9.402046 27.970442 17.989346 0.441023 -8.46456 -2.1911926 2.76872 15.666977 2.6244693 9.310567 -2.4934838 -12.689657 -4.6512375 4.5373225 20.400307 -11.172739 -3.6488864 12.07886 -1.8136483 9.842598 10.751424 1.9991864 18.184256 5.7372875 -14.579273 20.678328 -3.0357296 -8.992587 -4.2789035 10.998742 5.294544 8.630721 -8.147095 -16.743776 10.720885 -25.110823 -5.391663 3.4863973 -0.308102 -3.0394425 -0.11226311 2.4595256 8.657281 -8.886054 -22.448278 4.608785 9.231431 23.313404 -4.854165 -1.2572217 -13.464879 4.665029 6.6802273 -15.547044 6.4952116 -7.7919736 -17.745422 5.435387 9.221668 -4.383526 -3.7227764 21.037876 4.536238 -16.256271 4.495513 0.92832816 12.563042 20.023384 -8.70068 -0.5853542 -18.325207 -2.2142756 -19.464582 -10.123467 7.0726013 -4.470562 5.513867 6.463515 -2.3293695 6.8510695 -10.958695 -9.219016 8.450902 12.6914625 18.50224 8.692139 1.1511782 -3.0338287 5.9930816 -8.58728 -12.429088 -15.492521 -3.1897607 3.208747 -5.7857585 7.841952 -7.985083 -8.899994 3.5736988 20.142056 -6.691044 18.992584 -5.8502235 23.225515 2.2309427 -5.4606276 -24.19125 12.444026 3.1659203 12.977481 19.059696 |
644,019 | Cannabidiol is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid. | 2.340642 2.8307881 -1.7157567 -4.67986 -1.217854 -2.9384809 -5.6260467 2.046047 -2.457342 5.7978573 4.473253 -6.133467 2.6543853 10.953551 4.179254 -0.28430748 6.9499593 -0.6521196 -7.70891 3.9882646 -4.835002 -6.713909 -2.7974656 -7.7501006 -1.515182 1.5192863 1.2413313 10.964487 -1.7865031 -2.2478952 0.27023634 -1.1283867 0.51217544 3.950519 4.5895834 1.7286946 -0.09550217 5.4616504 -1.035031 0.15933782 -2.7300062 -1.2465025 4.72209 -3.9216852 0.7385281 -3.092722 4.4372377 -3.7266455 1.4558415 7.509297 6.418539 -1.664951 4.028411 3.1129043 1.8334507 2.0465887 -3.0595434 -0.52215713 -1.2395725 -0.6047153 -1.2251207 -5.446794 -2.376571 7.1991653 1.727706 0.16321489 -0.22554639 1.409303 1.4296299 0.9509018 2.3534865 0.639475 -3.618391 -0.7889187 -0.6080307 -4.7705073 -5.2633805 8.571524 6.96036 4.3758106 -2.859443 -1.8023723 1.2292552 3.6384394 2.5958846 -2.8614447 2.1849122 -3.2150493 11.975845 -4.537646 0.49139434 0.5887866 0.36563545 0.8949356 -0.32398683 1.5751492 1.0969379 0.8700736 -2.3173728 0.6987737 4.366945 -7.0365396 -8.004878 -0.8224266 2.3817487 2.1518388 -2.24367 -3.6485393 0.6203551 2.2993538 -3.9959633 0.46008468 -2.811442 0.017386608 4.4718237 -5.592786 1.4115063 -0.1716184 5.13624 6.9516625 5.0460477 1.7374477 -3.5362039 -3.0021186 6.1713696 -10.17401 6.070061 4.9003882 -2.6218278 4.3022776 5.6977854 0.6758557 -10.328762 1.7256972 9.935611 4.4907084 0.90126324 1.0341328 9.292824 6.563491 -6.422663 -0.9529431 -2.4950917 4.490226 6.7561526 -10.235126 -1.9790028 2.847486 -8.202428 3.1144276 1.557018 -2.38166 -11.025476 3.6435301 -0.8000354 0.1591823 5.673095 5.578458 3.294955 -5.006432 -5.8911376 2.188685 -2.8076031 -5.688438 2.1809154 -1.8450778 6.232316 4.2945 -3.047428 -0.63107955 -0.6185444 4.2357006 3.7434096 1.1911039 -0.60583377 -2.343897 4.81995 4.9195795 -3.8076408 0.3235911 4.5604525 1.8583828 -6.262008 -2.3990862 5.9846406 -2.4570103 -6.419184 2.1798215 1.312351 4.4672265 4.7935815 4.594692 0.8294766 -0.9738972 -3.5678077 -0.2605934 2.850405 -0.25831822 2.0829418 1.4279604 0.6824953 -5.557073 3.1244497 3.4157 -2.2140958 -1.7702988 0.5483622 -1.7171474 2.8519807 4.0073175 -1.6892632 4.122627 0.48157746 -3.3355284 1.7053506 1.0325553 -2.7334824 -0.5205714 1.8574351 -3.493205 1.2003866 -1.9020058 -4.9184847 2.4980662 -8.4646225 -1.5857201 0.9839964 -0.97763973 -2.10091 -1.523536 2.5119703 4.257259 3.4964302 -5.1782303 0.4845414 2.1506531 1.8675427 0.5380026 -0.2083504 -3.2974977 -0.869261 -3.291072 -1.8403199 -0.3617346 -0.16012388 -1.0868536 2.049282 0.45931706 -2.3655899 -0.1165406 1.4062762 5.207591 0.9271949 2.3484633 -0.28423613 0.2524972 4.83539 -6.6200476 0.38411248 -3.1794026 -2.0319338 -2.4553905 -5.735475 -1.9402776 -7.0186872 0.27418506 0.7873197 -1.433764 2.9110188 3.044751 -1.8315171 -2.5901086 -0.9821725 7.3688374 4.452677 -4.1035075 0.7866515 2.87664 2.6886535 -3.0388525 -9.914235 -3.8609862 -3.9783242 2.8569593 4.874025 -5.599011 -0.62949973 -1.4864552 5.9453773 3.4010096 1.5148072 0.22855027 7.9403653 0.16146642 -0.09368716 -8.281065 4.34273 -2.5025694 0.4220876 5.222537 |
22,956,467 | Pentamidinium(2+) is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine. | -0.6712428 6.436086 -3.588097 -5.453186 4.7429667 -7.5090017 -8.178135 5.52156 -5.9558907 4.0414004 5.9740343 -9.500714 0.30363587 1.9725671 3.3143797 -4.7210026 -8.318573e-06 1.5032288 -11.912513 2.8308952 -4.2703686 -1.4963275 -0.86620075 -9.796503 0.8312471 1.7570391 -2.5679388 9.364825 -5.4613814 -7.0957136 -0.6359257 -1.0870843 2.8425589 4.3189497 0.6369746 3.2891133 -1.1437993 7.3607135 -0.41439065 0.8957409 -5.2494206 2.7192311 -0.6621635 -5.2695084 -4.159927 -3.5848603 5.298114 -3.474619 -3.386992 4.8239336 8.1164055 0.15785491 4.865595 2.3522546 -0.10091723 -3.2592156 -3.7704453 -7.2092037 -5.0317926 -1.78298 0.666651 -2.7190714 -1.2103531 2.0816054 -0.26350433 3.485133 0.3606843 -2.410654 -1.3477395 4.715731 1.9286156 1.6032594 -4.6601686 3.9025536 -5.0041823 -1.1159726 -5.306933 5.13384 5.435873 8.661053 0.5142267 -4.425244 -1.7609327 0.6030207 -1.0982618 -2.2340212 1.7486393 0.5561875 9.292528 -0.57896197 -3.1003628 -4.255052 -0.10655674 1.2301567 1.6653842 -1.5801065 1.5382788 -4.294677 -4.017107 2.723609 -0.43924335 -0.9192227 -6.15308 -2.4132473 1.7139902 2.2623372 3.3934574 -6.0656734 1.0765377 6.1902947 -3.505492 -1.3038436 -7.264737 -0.4223827 8.509127 -2.9992497 6.3687797 2.2274237 -0.053023994 8.034828 4.084724 -2.74816 -5.9804287 -0.6970528 6.504094 -9.604299 7.957363 8.202262 0.9731009 2.9320562 9.367155 -3.0674415 -5.3201327 5.260951 4.889283 3.4230847 -3.394996 -2.8678463 3.7041185 2.9545836 -3.5509138 -0.60041624 0.6302803 2.4021728 11.319532 -8.905373 -1.7982109 5.9255967 -8.248955 3.3836136 10.124767 -3.3308215 -7.853591 1.0514239 -2.7595956 2.0124574 6.0651355 2.7009716 5.1272902 -6.3023906 -3.5985558 -2.4788802 -3.8693464 -3.5195174 9.771485 -3.9803998 11.221365 7.265131 -5.34375 -2.1443648 1.334024 0.34700796 5.941759 -1.4128121 3.4933357 -4.60044 6.598259 0.23386997 -8.619303 -4.9006104 6.4352355 0.2263214 -6.780946 -4.6125 4.5729504 2.4455056 -7.178308 2.627386 0.24855138 2.5298986 9.254906 0.47629064 -2.396912 0.2968862 -7.7029443 -2.3655772 3.127278 2.16084 1.0544149 -0.0074690287 -4.3461375 -11.081353 0.6611553 4.2018743 1.613964 -1.789861 -0.30331528 -0.21283916 4.9112196 3.8256826 -5.662909 6.826141 3.969222 -2.2000484 5.5051575 3.2609758 -3.8752465 4.7587075 1.7943887 -2.628885 3.8974643 -8.004429 -9.824703 -3.2840211 -11.681136 2.188428 4.772986 -4.4555345 0.759418 -0.004482627 0.48122868 9.847079 -1.7152315 -4.157368 -3.172499 2.9167464 2.5196009 0.39717287 0.33884144 -1.0260605 3.415996 -2.813717 -1.4158893 -0.38967305 -2.5242696 -3.3699148 6.776751 0.21302079 -3.2829807 5.3930435 2.6383152 4.660566 5.581159 1.281205 -5.371644 2.795478 3.4204898 -7.3065004 -0.18032674 -8.530833 -0.48078412 -4.6672316 -3.9155288 0.44594502 -1.2386565 -1.1088034 -2.735832 2.8558345 1.5145187 3.1158278 -1.4782138 -2.6560884 3.5620356 6.7699695 10.681879 -1.897156 1.5101533 2.3771255 1.8989863 0.11471219 -6.0204716 -10.481716 -5.4153523 2.716913 4.999729 -3.0649514 5.659689 -1.6582032 5.2237225 -1.1150618 3.8478963 2.81443 6.4656324 -1.8785042 5.2593393 -5.430877 3.2430527 2.1748838 3.5506027 7.5763946 |
6,367,315 | 6alpha-hydroxycholestanol is a sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is a 3beta-hydroxy steroid, a 6alpha-hydroxy steroid, a diol and a sterol. | 6.629724 5.1127725 -1.6926473 -4.2837677 -4.490102 -7.4427648 -4.515886 -0.0014575645 1.5241174 9.212055 6.354822 -9.708921 -2.3918283 10.44485 0.82078797 1.6063246 8.291812 -4.1367974 -11.343982 6.2455916 -9.735531 -9.210413 -9.271032 -3.477269 -11.025967 3.507136 2.3741195 17.859371 -1.1546272 -6.54588 2.5447707 2.1699998 -3.279458 7.4983406 14.440204 0.37539715 -3.3614864 5.0592146 -7.2551827 0.9323201 -6.250844 -0.5992596 9.272498 -0.76266026 -4.0823092 -2.7721643 3.7136574 -0.5818039 -0.79971004 8.287704 5.7904882 -4.445769 6.582979 -1.8598636 3.9344015 4.5207276 1.7058252 7.0734615 -1.8198768 -1.3859456 5.339267 -10.1754055 -1.0595056 13.761878 -3.9368896 -2.4634373 3.8802233 5.7043753 2.48883 -6.2564797 -6.0607376 4.1968017 -8.356383 0.17286327 3.7300634 -6.115379 -4.3378835 10.048091 4.1222305 4.7109046 -4.9822855 -0.8345666 -1.8276892 8.868487 3.3407176 -8.7724085 7.0915046 -4.1978035 14.763374 -5.9797106 4.289014 -1.7174397 -2.5035434 1.2274857 -3.127967 6.1427603 -1.3257897 1.9825325 -3.3709252 -1.3493495 2.579619 -7.350474 -9.487341 0.8733653 6.4382243 5.5154176 -9.619631 -5.715853 -6.7699037 9.820093 -10.206204 1.376813 4.8767943 -0.24844338 7.1299067 -7.2041745 -0.6756283 1.6359335 7.0456767 9.145126 5.2229075 4.3814745 -5.290116 -1.5842156 5.784444 -13.480207 11.498679 6.7603292 -6.7303386 7.513354 6.5799274 0.7529067 -11.569053 3.1099675 8.019242 0.7498753 6.734634 4.8298817 10.854296 7.1626706 -8.702896 1.6449082 0.8305522 5.2073545 2.2678638 -6.673086 -7.470574 7.438993 -6.968439 0.6980138 -3.4028373 -2.0355637 -8.120022 3.4841359 4.914597 -3.5562408 7.13961 6.02674 8.421637 -3.5684824 -8.915128 1.8232284 -7.6823936 -5.9366684 -11.795613 -2.4905384 10.392174 3.7524903 -6.1170926 -2.739491 -1.6626741 6.6052256 0.6623769 2.5399122 -4.041814 -4.495794 2.6478436 11.716099 -5.682773 -1.4819494 -2.526367 6.864639 -6.898388 1.2184004 6.5051227 1.149484 0.1621166 -1.6668125 4.118576 5.9836993 7.47854 9.855286 4.3442607 -7.9256415 3.2372 3.2188163 6.1421456 2.5240288 3.9069257 5.0530834 4.7372937 2.6739843 7.147991 8.216066 5.567523 4.701359 3.4524946 -0.7856091 2.0495172 6.209536 0.9798066 -3.53953 -7.8248477 -6.7636585 -0.3573376 4.181126 1.421743 -3.8539064 -0.51098716 -0.9281411 3.5373533 -6.7677026 -4.299476 1.4975474 -1.9955988 -7.164735 -6.716879 1.5676214 -2.1069186 7.934435 0.5126051 -1.0853282 2.9473608 -0.19344157 3.4561055 2.8532863 6.394461 0.62078196 -1.0005767 -8.480991 -8.048607 -0.43626335 -2.0642357 2.4457319 -3.2707691 0.9765158 -2.2475584 4.3873906 -3.350313 -5.619525 4.84183 0.6647305 -3.0184672 4.9398184 0.7102324 8.036394 5.757121 -5.065299 -1.0814104 4.6602554 -6.092249 1.8326802 -4.9737034 0.973522 -2.8185582 -2.0880597 2.5776305 -3.4352193 6.990226 -1.0619159 -2.4912336 -3.8719962 -4.965699 4.202487 10.629955 0.34061685 -0.1949544 -2.6856627 -0.7410152 -7.2926908 -8.722202 -3.6890063 1.2521591 1.1142697 2.623381 -8.390444 -13.032019 -3.0787458 11.094068 4.690784 2.7866719 -1.5209125 14.092479 -2.4833417 -5.011362 -14.2594185 0.63328874 -2.7521224 1.8396146 5.096993 |
3,080,607 | 2,4-diaminopteridine-6-carbaldehyde is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde. | 0.29108635 7.5555305 -2.8495307 -2.0928538 1.9844124 -3.4846444 -7.610517 4.1611023 -0.08127166 4.5836782 5.06964 -7.15867 0.72785735 8.234006 1.9889035 -3.069434 1.383445 -0.083899625 -10.880577 1.1706318 -3.31087 -1.8586298 -4.1908565 -2.04094 -5.131502 -0.10902106 -1.6637659 4.33935 -0.0077687055 -3.5294676 1.9709644 2.4508302 2.0080137 4.6316376 5.862157 2.6365469 0.97253346 2.0670528 3.856942 -4.079061 -0.23957355 0.5966495 -2.753463 -1.7577013 -4.0028176 -0.04699573 3.9165044 -1.5493869 1.5677226 1.5740247 3.446735 -1.1852219 2.279268 3.0577197 0.278371 -0.26952654 -1.0084403 -3.6402023 -3.607789 -3.2731113 -1.2226427 -0.16520084 2.024991 1.4838146 -3.6274114 -0.644365 0.14142679 2.5376627 -0.9818441 2.3836288 0.66610575 0.025031377 -5.9122353 -2.1533706 -1.9948767 2.501596 -4.1387544 4.7616615 4.616957 4.7705 -0.59511894 -3.3905492 2.4472003 2.835355 -2.1404638 1.5262247 0.4622682 0.44137758 2.8034697 -4.4625683 -3.6770635 -3.644196 0.7407167 -1.3643026 -0.6159779 0.011315655 0.06108986 -1.0368078 -1.2772856 -0.073304474 0.34482858 -2.9323645 -3.8086333 -0.36592388 1.5769587 -0.6425197 2.6641626 0.35747665 1.1957685 1.6648134 -4.2865696 -1.575333 -4.3759813 -4.58455 6.8182673 -2.0191221 3.362347 2.859721 4.78667 4.8917494 4.764368 -2.3391795 -7.283715 -0.8785066 5.7293944 -2.8680136 10.671879 1.958848 -1.6501532 2.5490522 2.7044778 1.1593187 -6.2983494 2.4333475 7.8533654 1.3798847 -0.0023337714 -2.161648 5.5551057 5.6348186 0.23298642 -3.1627002 -0.41942966 5.7721443 3.652145 -2.648031 -3.2568626 5.2013607 -8.842804 -0.5938037 6.0299907 -0.060545817 -9.859986 -0.56976587 -2.2039623 -0.56229043 4.69577 2.1582923 2.1505072 -5.597413 0.9509822 -0.27723378 -5.3344584 -2.588498 3.285977 -5.2146554 6.9895754 3.0818348 1.5656481 -1.3216059 -1.0655639 -3.4873405 6.2200575 -3.3690681 2.5294378 -1.2011921 1.0762774 -2.258923 3.0151403 0.7456319 0.72355956 -2.7558656 1.5069379 -3.9927847 6.311686 -1.5450141 -2.475873 0.9563606 0.94784 -2.405381 8.568619 -0.6788166 -1.7924775 -1.2110525 -2.59446 -0.6849826 -3.4167688 -4.1081986 0.7808078 -2.3646305 3.481024 -3.7284355 2.0351841 2.892141 0.455261 3.5462594 0.49960506 -2.8949122 8.008535 1.7074776 -0.68473214 7.0534115 4.3328953 7.343089 2.2891116 4.218223 3.044255 4.8517637 -2.1565797 -1.4470086 0.91508967 -12.699571 -4.403933 0.59790635 -5.22811 -1.235973 3.8205447 -7.0688353 1.8296864 -3.6331947 -2.763478 4.8185787 0.16955136 -3.0624037 0.0046447217 2.4920826 2.1723995 -1.5450844 4.274598 -0.06723869 1.3215383 -5.8502755 -2.238633 -0.22182104 0.601944 -0.17730437 1.550128 0.85718167 0.7869021 0.5807023 2.4155602 1.6432307 4.117017 1.3696394 -0.8775796 2.101108 1.8304952 -6.115655 0.9307101 -4.466179 -1.6775848 -2.5317562 -4.868455 4.064855 -3.0102034 0.98950124 -1.1560978 2.3156207 0.3157431 3.6334178 -0.30610472 2.7465558 2.2397351 2.0711067 7.077858 -4.1291084 5.5821233 -0.03087172 -0.8280695 -0.3050022 -1.2413148 -3.227842 0.5999633 3.1795368 1.5320715 -3.476565 1.640731 -0.915366 -0.46500006 -4.2592196 0.960508 -0.46495843 2.4166305 -2.127926 -0.91851276 -2.8499272 0.5464876 2.7384353 -3.3211014 -1.2209363 |
90,657,305 | Amikacin(4+) is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin. | -2.040721 8.969337 5.858561 -3.1903496 2.3062282 -24.14546 0.5015877 1.9966747 10.370362 7.3351398 3.2121098 -7.833109 -11.55296 5.638098 4.7172604 -3.1262372 3.0566068 -7.774165 -26.81066 13.156107 -12.681964 -18.113382 -15.515393 -7.839051 -10.395379 7.3827 4.3410525 7.4329824 1.3285875 -6.3370233 3.0589619 -5.5201287 1.9048681 12.19913 22.452982 -0.580434 -5.985192 13.151318 1.7833335 0.5278821 -14.199578 -2.8821945 -3.6076403 2.0498552 -5.768761 1.3846223 0.5610031 8.755546 -3.5317326 26.811485 12.777366 -4.9862485 14.513057 2.0605106 18.637506 -1.8144982 -3.8621645 10.7049465 -6.3887925 -1.6474689 5.494327 -9.174953 2.5638862 8.631464 -7.8003974 -0.039638996 4.1256514 4.2102194 -0.40470585 -8.991398 -0.31680462 7.146311 -12.27302 4.1373296 -1.1850206 -6.4545493 -21.166376 12.675292 0.021271955 6.3322945 -13.68653 -10.205801 -4.5048995 5.9070635 6.037801 -6.11756 13.749953 4.5159187 10.656479 -1.173773 1.1212847 1.3048077 -1.7850941 3.133136 -5.9775567 -4.887584 7.4025416 3.369624 -0.47141394 -6.4234548 11.735929 1.0318408 -17.041636 -2.8455887 13.815666 2.8725321 -1.286795 -0.0021077693 1.8698772 6.0881643 -11.126219 3.6021228 4.204873 1.7523286 20.54329 -12.132013 -3.1168962 5.1064124 15.135265 9.012181 14.947707 3.5637655 -17.312729 -4.9224052 8.007145 -24.949022 21.211483 10.9893 -14.57252 8.027413 3.9259567 6.0394206 -14.140861 18.085264 24.597115 4.458906 8.080884 -5.6721935 19.657705 14.011015 -9.020301 -1.208855 6.848152 8.173063 24.977589 -7.289503 -5.607361 20.109211 -16.16578 3.4343543 11.351089 8.122987 -13.53139 1.450367 0.870592 6.7137346 25.029333 11.705627 21.904171 -4.506978 -22.736986 1.7349206 -10.000119 -1.4067321 7.639905 -6.1526895 31.540487 8.548827 -16.25497 2.265891 8.1404085 14.9669075 8.073121 -4.636859 -2.210286 -0.46602675 15.723332 14.874408 -4.123541 -7.0191574 -9.847173 4.097482 -10.728491 0.43667287 2.4547834 -6.4070864 3.4454298 -10.522064 7.934183 2.4284108 8.52322 11.559739 0.043502614 7.149349 -3.9401112 9.729384 0.3495314 2.3232095 4.3113246 4.9454293 -1.3547997 -1.2262706 8.123991 15.024071 6.4232745 -1.6929201 -1.7246218 2.7002897 0.7273292 11.746254 2.8648205 -3.1877885 -8.501704 -5.557579 -7.645006 9.01938 -4.0110054 0.081334025 6.172556 -9.019456 -2.1334414 -0.30573535 0.9774369 11.661687 -6.5042925 -13.015741 -14.206708 2.3892024 1.0170116 8.756939 -1.1727567 2.9496298 1.8864917 3.9374373 0.4452024 0.1236726 14.612968 -0.8171995 -12.456963 -3.4090924 -1.923496 -1.6358731 -0.9219601 -3.5569324 10.172987 0.67704105 -3.444536 -6.6027555 -6.6529975 -0.89718044 5.98547 3.1574676 -6.4512353 10.551408 8.672399 9.675967 0.9870339 -23.487242 -3.456798 6.803591 -6.3766694 -5.674104 2.9284623 -3.863362 3.7116838 -3.6834183 9.043003 6.6338196 15.245512 -0.3032114 -0.4214725 1.2809052 0.21797696 -0.8481629 20.30646 12.421354 -0.28936848 -9.555202 5.7840586 5.731281 1.7971876 -5.53203 -0.7595985 0.81707007 14.762375 -12.00157 -8.915686 -4.2719164 14.938127 4.783159 6.094937 -8.399277 20.625628 -4.105326 2.9939027 -20.531103 -2.461708 -6.5249457 10.988555 4.0588613 |
6,437,838 | Piericidin A is a member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase It has a role as a mitochondrial respiratory-chain inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor, an antimicrobial agent and a bacterial metabolite. It is a monohydroxypyridine, a member of methylpyridines, an aromatic ether and a secondary allylic alcohol. | -0.002234891 4.6076026 -2.9356828 -4.9514866 -8.2694 -6.752837 -6.253196 -1.4561963 -3.4071987 4.027367 12.959597 -9.978071 6.658477 13.646212 5.376848 -3.8607104 5.0388265 -1.2938752 -16.140287 4.3148346 -1.6342578 -6.5388594 -2.1599548 -8.820543 -8.15003 -2.2490559 3.360342 17.183796 -3.4712925 -5.643018 0.7510102 -2.8253663 0.8541411 5.561538 11.908893 7.6244125 -0.20273873 2.654138 1.7192689 -0.46202883 5.4803925 0.086151406 -3.1345465 -8.918261 -1.3809799 -2.2698276 3.0062249 -3.5934699 1.7664965 4.559164 10.153504 -3.27661 3.7693937 8.211138 2.9725325 -0.8290153 -2.4912856 -2.6053035 -2.4405456 -5.2186103 -0.17839745 -4.843834 -1.3470602 12.436853 -3.5544827 1.9019796 4.4009213 3.2829175 4.3280215 -1.6922457 4.7629848 3.7772446 -9.453352 -1.8710113 -3.5286362 -1.6613888 -11.515539 10.158129 7.4991236 6.8550735 -5.6844783 -2.370824 -0.12129918 7.843782 2.7653565 -3.6515412 -1.9377937 -5.413881 12.501405 -4.1900735 -4.0555778 -1.1102977 7.099757 1.3158449 -0.6487494 4.343737 3.5713692 0.83881354 -1.1749578 -0.3432704 4.920533 -7.770601 -8.200875 -5.5220437 -0.021720886 3.1780186 -0.6130677 -3.6299887 2.3393543 3.164075 -2.723877 -2.0835953 -12.826677 -4.530322 1.6778578 -3.3269181 -2.7942715 4.9883056 5.012222 9.269335 6.887059 0.6242811 3.4171124 0.77788234 6.058808 -14.460255 11.791435 7.0968847 -4.684216 6.0118423 7.557707 -2.2872353 -12.62922 5.531439 10.2085495 -1.1037915 -0.4510327 1.1086947 13.841951 9.476359 -4.2258773 -1.4665153 -4.437354 7.239241 9.05917 -18.278618 -2.6762927 3.7820702 -6.1778545 -0.74433315 -3.3882477 -0.637584 -18.572397 6.8041544 3.2656221 -1.9222 3.8612475 7.3558793 9.4939 -9.408564 -10.803767 6.084696 -0.6150023 -7.3024554 7.1523848 -2.346731 6.7483287 12.06115 -5.675053 0.23455514 0.03285055 10.804642 1.4745752 2.7666197 -3.871245 -2.1398468 9.943785 8.67825 -3.5997126 -4.3093886 2.6017141 -0.3830613 -8.375155 -3.0843198 5.5082912 -3.199751 -9.92662 3.7111647 2.3831444 2.9047933 3.3877106 8.666295 4.0740547 -4.6327553 2.6822915 2.6850808 8.139215 -4.650366 2.8719723 2.6602058 2.7431943 0.26047745 4.115308 4.2976327 -0.24419418 -1.5451224 2.1325183 -5.2794104 5.999108 -0.40445587 -1.3827702 3.5473018 3.7378159 -3.6153848 5.5736246 0.79645264 1.869249 1.427985 3.4591482 -0.064532615 1.3312452 1.2664796 -5.75398 2.6947553 -12.0451975 3.0284052 1.7366288 -0.55749005 -1.0560704 1.6954453 3.911214 7.67421 -0.908898 -5.889833 4.398251 -2.397536 -1.1343055 -4.4329457 -4.47465 -6.3609715 -1.4937512 -0.4355806 0.08579306 -4.268852 0.2596789 2.546064 -0.27487764 -0.44669104 -4.882698 4.140244 2.3429089 2.618917 2.8006482 1.8670704 -0.26012367 -2.9599254 4.5911527 -4.7893043 -0.60288143 -2.8710694 -1.2451701 -7.9592724 -7.544908 0.42819446 -4.8866076 6.6343446 4.6266713 2.3819582 3.9414568 -0.9118974 -0.7895249 -5.4544272 1.7267987 6.1339364 2.295431 1.6276021 3.6411371 5.96187 4.1575623 -3.6968844 -13.741732 6.1543083 -8.857476 5.716653 6.881497 -1.0435354 -0.7345278 2.1361415 7.5916777 4.457312 5.743293 3.447244 6.980119 -4.559145 -0.78475344 -6.8026953 -1.0633423 2.6564302 2.133111 4.5295672 |
11,461,162 | Ophioglonin is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organic heterotetracyclic compound. | -1.2772672 2.685967 -2.736322 -2.599894 -0.12678921 -8.301158 -5.005386 3.5107913 1.5445015 0.50181806 7.8116593 -8.846529 -0.2821433 12.982733 7.9231195 0.24042924 7.9983325 1.0209178 -12.746095 4.7836704 -3.6206012 -8.134895 -1.0226431 -5.2563686 2.2232628 -1.5689299 -1.2269386 9.431672 -2.1962674 -1.8945856 0.28840566 -1.4767299 5.1958714 3.6356883 2.3341212 3.6384487 0.7956871 2.4943304 1.2493322 -3.264819 -1.4191785 0.5331117 -0.5172685 -8.185617 3.7815914 -2.1239097 8.821217 -4.6507764 2.4996624 8.151315 6.2954383 -0.3561525 3.024785 5.478873 -2.4404497 3.5263877 -8.044692 -4.317869 -2.969339 -1.6084334 -2.4677503 -3.9967422 -2.2952516 1.9326701 -0.9069603 -1.352292 2.1962652 3.435107 -2.143954 5.9364214 3.9348187 -3.4742646 -0.04795716 0.37118253 -2.1331136 -5.9131713 -7.1882944 13.139754 10.018072 7.683121 0.6408017 -5.154503 0.16268092 0.85542023 0.9873537 -1.7843928 0.10275001 -3.8878393 11.505369 -4.7421637 -0.7904074 -7.129248 -1.8889788 -1.1431003 0.7449157 1.6905553 1.2426306 0.8218193 -5.325576 0.30347967 0.30636442 -9.631535 -9.570305 -2.7697031 7.257304 2.2969086 -0.54499716 -3.223549 2.8781295 -3.1817214 -5.4128184 -0.55150664 -1.3528445 0.47071454 8.981457 -5.245765 -0.43346435 -3.2199328 4.3840537 9.170379 4.852854 1.1750356 -6.055289 -3.1619675 8.890167 -6.863359 5.3782372 5.8697085 -5.8193336 3.187254 2.2595794 2.0754611 -8.838717 -0.020447746 12.556716 6.6868014 -1.5708607 -4.5552135 4.1138515 9.1833 -3.468125 -3.0200405 -1.838743 6.814204 9.22404 -6.1004357 -1.2884675 0.50696075 -7.4044228 -0.8560278 8.032023 -3.0708425 -15.611042 3.4357066 -4.1763372 2.6318069 7.2432756 1.3509996 -1.5269703 -7.81384 -2.6521282 0.98878336 -1.2392068 -4.575047 8.93402 -3.5888076 12.255569 4.439159 -1.6736249 -6.1373587 -0.71591127 3.229207 7.139161 -3.2129676 0.023798995 -0.010291785 3.799949 0.77149785 -3.7492695 5.2461495 3.6388485 -2.8898742 -10.632813 -4.146957 3.5968714 -2.5148585 -5.399345 3.870337 0.2127112 2.0441966 5.6947436 -0.45074368 0.81110203 1.5928694 -8.132873 -1.0957224 5.05472 -3.3471406 -2.484107 -2.1214297 2.0054104 -8.973345 2.8666022 4.0578237 -0.61896837 -0.7533529 -0.75277793 -2.9990795 4.809857 1.8537033 -1.8320435 6.3681607 -0.099943206 -1.2343917 3.9067094 1.3070767 -0.13365749 4.002645 -2.5095048 -3.6465273 1.9984615 -8.294609 -5.096247 -2.5109558 -4.718792 -2.77454 8.029228 -3.7752151 3.212368 -6.3233438 4.9565263 7.7499423 4.2781997 -1.2812479 -4.0200815 -0.22090761 -3.2766953 1.8573047 -0.1406503 -4.2140617 0.5618066 -8.235899 -7.2742624 0.5461595 3.028731 -2.418494 3.9294794 0.21135525 -3.0822895 1.3624843 2.0223677 6.763311 4.0829062 1.173386 -3.9298933 -1.3181661 3.1935534 -7.028877 1.7445009 -7.0834403 -0.29017538 -6.539916 -4.885097 4.9525113 -8.417388 -0.21141283 -0.174202 1.2773147 1.5180924 5.743468 5.210104 -2.9142005 -0.635357 12.561083 9.834351 -2.0334039 4.6288414 5.589086 1.1117598 -2.0280235 -11.343855 -6.5858946 -6.050385 6.866999 6.03123 -6.864295 2.0064955 -0.1816887 8.437406 2.4345157 0.7217861 1.0459234 7.6859455 -1.6000546 2.2397964 -5.855065 3.3982935 -3.5572238 3.1609902 3.9108446 |
17,060 | Pontamine sky blue 5B (acid form) is a ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, an aminonaphthalenesulfonic acid, an aromatic ether and a ring assembly. It is a conjugate acid of a Pontamine sky blue 5B(4-). | -11.469048 6.689896 -14.283764 -1.7713847 4.0029783 -28.389446 -20.416935 2.8578577 -4.7785296 11.635243 22.93298 -30.29438 -2.8163772 25.868126 23.037956 -3.2269294 9.079227 -3.8350677 -40.381138 15.433699 -16.606287 -9.537885 6.541689 -13.023962 4.120708 -4.9302697 -5.095292 18.638659 -17.421646 -12.093043 -7.3583574 0.95126295 7.501955 18.53295 -3.974279 16.419407 -5.4532223 9.856035 4.517778 -3.8538413 -5.8188086 5.576335 -2.7969265 -5.4492316 -2.558299 -5.9579067 26.283085 -18.169594 -4.7596083 20.901781 12.35372 4.4724064 13.465021 11.765551 -1.492017 9.640137 -24.090601 -3.2241893 -14.126844 -9.466392 5.154341 -5.111047 -2.849101 -0.17247656 -11.662866 -0.009238601 5.118775 10.020311 -3.659282 13.064688 13.92153 -5.8258495 -4.357079 2.6073716 -9.352392 -10.78291 -20.70526 24.44674 31.32144 30.729923 8.490989 -16.955616 -5.479613 8.9429455 -2.4368272 -2.9491136 -9.373382 -0.19040813 24.37139 -6.2753057 -3.6485136 -16.56452 -11.150858 2.8107147 7.2931595 6.9169846 17.411413 -9.226839 -12.364489 7.529795 -13.889006 -9.838058 -23.153091 0.86129355 14.742617 -1.1496675 -1.5059084 -15.268547 9.017703 2.0891392 -30.284693 1.652733 -5.6882386 -9.030824 19.657858 -4.4817815 8.879397 2.7789474 -1.4956195 26.290314 14.211382 -6.3309965 -15.980283 -16.232296 23.908371 -8.50391 19.195444 11.592198 -6.851955 10.317588 10.20296 -0.95284927 -13.772881 8.110632 15.295492 2.624932 0.92657274 -19.308498 6.7942114 18.04621 -16.273796 -8.373314 -2.736922 2.925491 33.22224 -8.51066 -14.138637 7.619501 -16.621792 -0.2526735 28.85494 -18.212189 -20.90826 -2.7521381 -8.29215 7.422757 14.913746 0.06296863 2.1573312 -11.994275 -3.1915455 -2.1318116 -15.788812 2.7290072 23.773624 -11.25786 25.75985 8.386428 -9.336142 -15.413309 7.8715534 2.7107854 20.02981 -5.001495 7.080352 3.010538 21.104763 9.517069 -12.058034 0.08113612 11.281558 7.193571 -14.419269 -10.436064 12.894468 3.9145236 -15.094223 9.994857 3.039315 2.5522618 22.26419 2.027955 8.851759 4.0965357 -17.702745 -7.1824484 10.699348 -3.3356833 -4.5687723 -11.934847 0.18660429 -34.460777 13.030525 9.934884 4.969927 9.386131 -2.016272 -4.210982 20.539515 14.887138 -14.950127 24.647089 1.063684 9.263127 13.522926 6.70644 0.30037796 11.676092 -8.727947 -12.076188 -2.3464465 -27.355137 -17.083462 -2.7771475 -13.607981 -7.360713 21.505547 -6.631519 11.493577 -10.416351 8.641364 33.395596 1.8880231 -2.678472 -8.783837 5.577122 -2.2967556 1.3453416 -1.4886634 -5.5895133 3.0516653 -19.307934 -8.2983465 4.8113136 -5.628576 -3.8317206 21.637482 -8.349889 -5.3746343 6.9412994 -1.6554085 18.329828 16.17272 1.3311725 -17.966661 0.4506294 5.887895 -13.880417 5.4929147 -15.044082 4.21838 -15.947071 -6.7509737 13.8770275 -18.034369 -4.7829494 -3.844039 10.402334 -1.7961497 19.335615 6.158617 -8.79267 0.21582964 33.794643 30.462471 -11.922893 12.450517 10.980601 13.492667 -5.433868 -25.099483 -22.636322 -12.461521 21.76302 28.289549 -21.102907 21.773647 -2.4176803 19.353106 0.1824038 10.2586 -7.5003133 22.518837 -8.910218 3.6095214 -9.92494 1.4529026 4.835456 12.102794 10.477979 |
46,906,096 | Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide. | -3.0576267 20.600002 2.6810112 -41.56381 -5.535007 -40.72652 -5.835187 16.786835 -20.768444 5.635099 23.299809 -32.667946 6.383066 -12.343588 -3.2270393 -23.801533 0.2082549 -5.3259315 -32.25577 19.722738 -33.903973 -25.039242 -9.910864 -35.372307 -15.398195 8.657536 26.583426 22.92658 -19.420704 -33.664814 -0.55958235 -19.440107 1.3241572 32.550133 12.852868 26.54006 0.05504723 22.260954 1.6210659 41.81174 -12.436401 0.87117106 -6.4870257 -9.1415615 -41.870426 -4.71418 6.3685966 9.204271 -12.678548 30.3408 30.594894 13.555895 4.244078 24.35954 22.095736 -4.5512547 18.680305 6.462594 -2.7951665 -9.619479 0.37616265 -17.54084 27.643759 18.480013 -23.781675 19.286295 22.8071 11.138404 3.9371672 2.2689235 4.427156 26.590322 -34.818523 1.449407 -18.32876 -3.748633 -26.23428 -0.26154676 9.763867 31.896885 -32.591164 -23.197573 -13.742922 26.251251 21.76881 -18.051552 -2.2256734 17.714706 29.629623 -1.1549903 -5.3661737 -0.8908072 -2.9520915 23.56357 -1.6036091 7.3529797 6.130721 -3.1640544 -23.797304 9.551101 9.327423 4.2983694 -21.752317 -20.350405 -0.17613192 -12.097191 -17.980806 -5.25896 -2.2073796 29.605993 -28.100807 -21.926321 -32.00665 3.9160254 9.258827 -11.582616 10.269998 27.898312 6.9611683 29.673874 15.957022 -4.263175 -17.937399 -5.990222 25.188055 -36.43738 44.53424 45.708908 -5.4330688 13.47731 45.256813 3.4299412 -33.716026 28.780928 27.774137 -8.91346 -14.038449 -9.067189 55.485546 2.911469 -7.767002 -14.3960905 5.8674536 28.948877 41.186615 -53.069874 -8.022819 19.108128 -29.034908 -1.3038304 12.675058 -9.041444 -29.615185 15.862657 -2.8692224 -5.2989216 28.566212 16.387548 35.164574 -22.163664 -44.52078 1.461263 -15.815153 -29.238602 15.78293 -27.555601 49.270893 20.464886 -26.179611 1.7437403 -10.461904 25.680393 12.67615 9.2418 -3.0075998 -18.12792 51.961823 43.227932 -47.865314 -51.953598 31.747799 -8.933258 -24.79514 21.415695 26.035467 14.65336 -19.67133 10.531336 13.073188 26.907127 35.450428 27.700935 9.402513 -21.463991 -10.715455 0.7908407 23.003595 15.171624 8.913411 -6.9752436 -20.402517 -19.088842 9.966209 26.887918 -8.954991 -12.406287 24.665958 14.174153 24.718496 20.219854 7.276363 7.3624167 8.174138 -8.703428 17.5262 15.032777 -35.116615 -2.5357332 17.890566 1.5775 4.2525563 13.456003 -28.64262 12.986522 -41.850697 8.333571 -3.3101408 15.87034 -28.174538 19.083628 3.1745634 14.914433 -33.510803 -19.06335 12.24196 10.78619 18.056644 -1.8612052 -8.67951 4.0153584 15.032036 5.0307245 -3.852466 -6.9247646 10.971249 -18.207077 -1.3806117 -5.0646796 -25.456762 12.263685 34.89718 16.95336 -1.7431437 14.814361 -17.64376 -1.0544304 37.05058 -9.152503 8.724424 -11.327892 8.538048 -30.00296 -13.190977 3.037766 -0.7017206 7.9210863 12.247405 16.575224 28.055035 -17.085785 -7.1322517 -2.354436 15.083209 24.937067 32.714638 -9.851243 -5.1571035 9.531255 -9.645839 -4.539881 -30.325647 5.896412 -0.9283583 18.187103 30.370167 1.0634077 5.610326 5.735437 19.831623 -8.315704 45.441227 -6.3335805 26.086267 -18.405148 -8.836688 -34.04964 5.333299 0.86544 22.286736 16.839073 |
115,355 | Nitisinone is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a member of (trifluoromethyl)benzenes and a mesotrione. | 1.4185095 8.481285 -3.136897 -0.647522 -0.12678993 -5.3336477 -8.705157 1.4725235 -2.3544858 4.7155576 8.518584 -5.3703847 -0.7922949 8.925444 -2.3411129 0.8988355 7.1420035 -0.6019646 -9.220783 6.640907 -10.215251 -3.7872286 0.626881 -5.7287874 -4.4376373 -1.4292225 0.515868 7.881719 0.87500334 -2.073917 -3.79519 -0.54218084 4.04508 6.778516 1.4126688 4.4797583 6.2822375 3.3330894 -2.214824 2.1451676 -5.710871 -1.304086 3.1703875 -2.2785969 -4.611741 -1.7497702 7.4962597 -5.2593613 -2.6536806 0.05273655 7.991418 2.6922488 4.2514706 1.6320739 -1.4235648 3.0124452 0.6472762 -5.1578865 -5.3409176 -0.7436744 3.0610392 0.40525126 -1.3365989 0.22673556 0.3277559 2.4997041 4.486277 5.2143917 2.7621791 0.5591928 -0.9926386 2.3789005 1.8457286 0.37657118 -0.7322231 -5.6251616 -1.1544565 6.138455 11.340052 1.7438436 2.3204281 -7.1514244 -1.029834 1.3752824 3.977462 -5.9984756 -0.45697936 -0.017775677 10.456582 -2.1762135 -3.557811 -6.1859865 -0.45031607 2.3500676 -3.354307 3.4788918 4.0307307 -3.234596 -5.3719287 1.2776424 0.20605412 -3.5502117 -2.7643642 -2.4945316 -0.13921025 2.4162462 -2.064283 -2.0153015 1.1574582 4.6484966 -8.511042 -2.6067767 0.42065847 -0.9384133 1.8457271 -3.6240456 -4.9478235 -0.19345471 2.3219995 4.27009 5.221322 -3.7177927 -7.50563 -7.5052032 5.103988 -6.4504347 9.413353 7.120442 -0.23111078 5.52412 4.197898 -3.4608312 -11.167519 5.2717943 6.7338223 6.137309 3.123501 -4.31687 3.1834877 5.3853393 1.4299864 0.08323522 0.99484146 8.829598 8.165909 -6.413689 -3.9714792 8.229914 -3.6210876 1.1094611 2.721594 -5.674811 -6.041156 0.8274456 -1.6259637 -2.2810113 6.194468 2.0806584 0.10223632 -3.6207643 -2.2169886 0.47098213 -6.6086016 -1.1831499 -1.8826914 -5.93117 9.916859 1.8290877 -6.1427155 -5.8464265 -2.163241 0.85661954 8.563433 -2.6673515 6.706141 -5.2561197 7.0918674 2.7100239 -3.0105972 4.4118233 7.848537 1.3481072 -5.717373 -1.7682241 5.773139 0.28904414 -7.3506613 3.5265956 2.0645645 2.3364792 10.321637 4.375629 2.521146 -6.0563073 -6.7179484 -0.64344716 4.632252 -1.3404813 -3.8669672 2.753449 -0.41364336 -4.674306 3.2002413 4.2341805 0.93356293 3.7367828 -0.23938133 -3.0393186 4.886417 6.044722 -2.5578413 4.801029 0.8853446 3.9604478 6.918475 0.76996064 -3.1141894 -0.36170208 -6.5305414 -1.4975882 4.852817 -5.1725125 -7.1693277 -4.6979995 -4.4873867 -3.257163 5.8950896 -3.3572016 1.0027297 -5.1533394 2.8403902 10.025081 3.3488998 -1.4625347 -0.20062928 4.1976495 -2.1143808 2.7235403 2.7726815 -1.8423712 -0.021464929 -5.1499066 -5.4322805 5.7180877 -0.97086847 -2.6640933 8.334111 4.9014506 -7.1302614 0.7940888 3.6701481 8.80331 7.5433884 -2.0244997 -9.338816 0.18855199 6.6280613 -7.451315 2.5983274 -6.25239 -2.0447676 -0.91573906 -3.4056756 2.0950806 -7.9899936 -5.0550528 0.6012162 -0.025875986 3.7100024 3.5754144 4.280113 0.13572606 4.7373314 8.765762 13.348456 -5.1821055 3.6689286 0.24764602 -1.5192096 -4.483742 -12.265247 -4.281165 -8.052756 4.784011 4.126208 -3.9012406 -1.7369972 -5.1578083 2.1891372 2.3027143 5.022783 2.5285733 7.6146803 -2.8495436 4.8472424 -6.8295145 2.0360463 2.615123 1.2349694 5.476487 |
62,258 | Cathinone is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid. | -0.61873555 3.155336 -1.2211461 -2.6091788 -0.6865978 -4.781939 -3.462599 1.8088868 -3.463341 1.4941747 2.5569987 -3.276967 0.45295578 0.8345958 0.70437884 -1.988764 0.14741297 -0.4119777 -4.4233775 2.2241192 -2.9882216 -0.7800841 -0.357048 -2.8000176 -0.044952027 -0.866833 -0.5199833 3.124194 -0.9124571 -3.5092406 -0.7431578 -1.6572666 0.3914814 1.4720805 0.5447485 2.117259 1.5318536 0.9210424 -0.40034837 1.878081 -1.7795156 1.4572287 0.5574312 -2.156051 -2.8569202 -1.5159974 2.649625 -1.2067193 -1.4739447 1.4471803 4.313717 0.6208363 0.7741535 0.9488109 -0.9208647 -0.79197663 -0.37235296 -3.1291666 -2.4487247 -0.57603776 -0.16868743 -1.3253313 1.4702109 2.2245088 -1.8868512 2.6186779 0.5021695 0.88188684 -1.2458062 1.9141426 -0.46183756 3.0545402 -3.080651 0.21726343 -1.7844824 -0.7126181 -1.9536241 1.6567036 1.454714 4.7581725 0.14156562 -0.8689781 0.22634932 1.239203 -0.7106267 -2.2384744 1.3792398 -1.2897422 3.5069923 0.4409868 -1.3279955 -3.1446118 -0.9003478 1.9050491 0.016772587 1.4863101 -0.3070043 0.18316361 -4.1513257 -0.34744868 -0.8089427 -0.8323761 -1.3163221 -1.4425673 0.9214544 -0.5628496 -0.12415376 -1.8735137 -0.26338986 -0.03421232 -0.18661322 -3.5369189 -3.5334418 -0.49327353 2.3794723 -1.5402865 3.0325928 1.7898436 0.12567681 2.7220006 -0.111904204 -0.92965394 -2.139804 0.23599719 2.8207066 -2.7315128 2.6314614 3.2508595 0.9534971 -0.6116858 4.8549867 0.3452386 -3.7943044 1.654237 1.7799709 0.72666484 -2.7867422 -2.1746883 1.0446203 1.1899415 -1.1225942 -0.33725333 -0.47576478 1.8425839 5.266149 -4.3206677 -0.52659774 0.7845795 -2.9298453 0.7983566 4.1177306 -3.358245 -5.85676 1.8806952 0.060890302 -0.37915182 1.2263072 -0.021425307 0.60103846 -3.8994284 -0.7014431 -0.61000264 -1.009381 -2.367567 1.4800005 -1.786768 5.5283446 2.1373427 -1.9770596 -2.232576 -1.5308083 -0.12196937 2.4946516 0.9068496 1.219279 -2.8825877 3.3187943 1.064666 -4.4284925 -3.37759 4.73433 -0.14686768 -2.8888671 -0.36478543 2.4597957 1.4227684 -4.3282027 1.9715903 -0.39861435 1.3422749 4.013333 -0.22506064 -0.18267505 -2.598044 -2.67507 -1.5279131 3.0276642 1.015716 -0.14155518 -0.30156165 -0.8640298 -4.610403 0.97844505 2.1839519 0.40228674 0.18136235 1.9350774 -0.50476706 3.632046 1.7472515 0.23870581 2.5785313 0.19824164 0.8144138 1.9091656 1.2129662 -2.118289 1.7292286 0.6637368 -1.0458722 0.9873706 -2.8441136 -3.211618 -1.3464601 -5.1574745 1.3532411 1.6072652 -0.33610597 -0.8565009 0.5408263 1.5090256 5.0830526 -0.5260017 -1.422745 0.27106816 0.45419788 -0.91024363 -0.4522899 0.7053002 -1.0557283 -0.37565082 -0.6050216 -0.7809302 0.28478757 -0.90388423 -1.9661899 0.67915183 -0.023071242 -3.232417 0.9976865 1.7082593 3.236546 1.5530916 -0.54883885 -2.170406 0.84209424 1.8005016 -1.2918006 1.1289103 -1.578842 -0.9552551 -1.1984243 -2.4065876 0.9348372 -1.2757492 -0.33167773 -0.5287922 1.3652045 0.9556812 1.3068666 0.452985 -1.7730455 1.0284078 3.5403385 4.6589727 -2.6802938 1.6305752 2.8139215 -0.67462933 -0.66736186 -3.9515452 -2.8777313 -2.2233286 3.2639067 2.0734282 -1.1653223 2.0338967 0.28666073 1.7456336 -0.94498205 2.8249316 1.1568601 2.5111268 -2.4925556 -0.21293667 -3.3028748 0.38036853 0.7909063 0.40378928 2.6827803 |
10,349 | 2-methylbutanedioic acid is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate. | -0.6780544 1.5088755 -1.0745504 -1.9038322 -1.5726389 -3.8821063 0.7244451 1.330326 -0.8770123 0.6140266 0.31959832 -3.5257268 -0.12347852 -0.5189543 -0.39125928 -0.804848 0.40596107 -0.6753454 -3.5792172 2.230437 -2.4198623 -2.9675908 -0.52779067 -3.0340285 -1.1548334 -0.23682812 0.86875385 2.3348079 -1.4387231 -2.5445304 -0.33608025 -1.5742718 0.1461477 3.2396998 1.6326623 2.5026183 -0.92028517 2.4694982 0.013787143 3.131764 -1.7761878 1.2848699 -0.14883158 -0.5656936 -3.3117194 -0.062324546 0.37675917 0.9654063 -0.5572856 2.8644881 2.118808 0.987777 0.45799446 1.9682946 1.2677612 0.21034452 0.21261272 0.61582893 0.40550685 -1.3752964 0.12690294 -2.9644942 1.7229782 3.1421807 -2.4131877 1.5033624 2.298406 1.2025008 0.75799036 0.6084198 1.1239119 2.3469946 -2.5096564 -0.28347167 -1.209115 -1.6033045 -2.1332097 1.0519058 0.12274001 2.0185695 -1.9769282 -1.3342175 -1.0510507 2.4590604 1.5258882 -2.839909 -1.4653709 1.2737952 2.4184022 -0.11122449 -0.59952664 0.23617437 -0.22850342 1.9807404 -0.41063002 1.3825362 0.046236813 -0.44311857 -1.6303165 -0.65862125 0.8277214 -0.7157788 -1.903989 -1.7014896 -1.0252404 -0.42556763 -2.4969206 0.24446782 -1.2013172 1.2986852 -0.8963078 -1.2815672 -2.1732085 -0.3251678 -0.28423327 -0.9678323 1.185001 2.4953444 0.5481571 2.3304124 0.37204716 0.58821505 -1.5876358 -0.9795767 -0.037429534 -1.2900379 3.6372356 3.0908456 -1.4427953 -0.37248486 2.7976017 0.49139562 -2.7736719 1.4372153 2.3214724 -0.043034546 -0.4933114 0.87376595 5.8395505 0.19223139 -1.4348904 0.042063117 -0.9298307 1.7548678 3.4698102 -4.3697987 -1.7354053 1.5314345 -0.96686536 0.743795 -0.08220035 -1.3181069 -3.4728174 1.0247064 0.6994222 0.16803852 3.2546353 1.9051526 2.7299304 -0.5821982 -3.4697108 0.47922832 -0.15500708 -2.1051884 -0.74338996 -2.5282235 4.574509 1.902064 -2.0408874 0.19218244 -0.12248274 2.2205262 1.712763 1.3085599 -0.99293023 -0.5048329 4.1745496 3.2391887 -2.6195772 -3.129475 1.7776124 -1.5799093 -3.027665 1.1556199 2.2148726 1.3696283 -2.3256736 0.44484895 1.3258045 2.1757805 3.364121 3.0214186 1.2551982 -1.3529241 -0.6519484 -0.022285685 2.5155914 1.2873312 0.9554955 -0.76233315 -2.8946793 0.2507129 0.6437143 2.6807003 -1.3160603 -0.7433587 2.127599 0.23537979 1.9703561 1.9501884 0.79051954 0.023452997 -0.14024472 -0.76202506 2.1621456 -0.19790319 -2.3977804 -1.2265121 2.613274 -0.14925934 -1.1349422 2.0784256 -2.3761952 2.4007518 -3.7171488 0.43081743 -1.7657751 2.7995684 -2.1969194 1.5740131 1.1818398 1.6563977 -2.1181588 -1.0386451 0.95640635 0.4335757 1.5359411 -0.0845373 -1.7805947 -0.9051772 -0.58695126 0.9173427 -0.15479109 0.4396908 0.7323711 -2.0518978 -0.6002189 -0.5056163 -2.4244018 -1.1511064 3.0972035 0.88115877 -1.5854154 0.80505085 -0.87533253 -0.29318097 2.1473217 -1.075395 0.048955977 0.40342942 0.38948327 -2.4677222 -0.2090641 -0.44476378 -0.35646003 1.1947441 1.7318672 -0.5124372 1.113774 -1.6701751 -0.4416793 -0.4264563 1.554476 2.3662312 1.9725275 0.34583506 -0.9233784 -0.92710114 -1.2127533 -1.4309151 -2.9388309 0.88734794 1.4124372 0.37036294 1.8753023 -0.62449634 0.40442148 -0.2087685 1.6098984 -0.23840584 3.9187434 -1.3162761 1.9980505 -2.5371163 -1.5361949 -3.62104 -0.4310926 -0.89794713 2.3783185 1.85214 |
7,251,182 | (+)-7-isojasmonate is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid. | 2.2552152 3.9815257 -0.59088874 -1.8511034 -1.9275312 -2.5689268 -3.878747 -0.37886405 -4.2474775 4.1373606 5.3554883 -4.023623 0.28214228 3.3439808 -0.71251863 -1.4097035 3.58514 1.2738917 -5.156325 2.6547844 -3.3392231 -3.3903258 -2.4370234 -3.4513826 -2.7687953 3.6582897 0.852444 7.639526 0.15725717 -3.6613834 -0.50126934 -3.961699 -1.1914122 3.4552333 6.5598288 1.8034446 -0.89634514 4.0828667 -1.195606 3.413989 -2.594507 -3.0617156 1.8219589 -0.6183121 -3.031868 -0.2623718 1.0227513 -0.9613102 -1.2594979 2.8393266 4.466962 0.45512202 3.494115 2.4641848 1.8666059 0.69403815 0.3653668 -0.33878806 -1.9031553 -1.0120987 0.259718 -3.4804041 -1.6907669 5.003822 0.95207036 -1.0167724 2.589295 2.0613694 2.754443 -4.7311077 0.42901778 0.5347638 -1.8372936 -1.8918008 1.4164221 -1.4439709 -2.2843614 5.0490165 1.7242371 1.4664401 -1.3574126 -2.685241 0.4260915 3.964186 1.8649001 -1.007273 -0.44247103 -0.6607717 4.9652343 -5.443596 1.3511665 2.0809374 1.733623 -0.9467654 -3.437684 1.9993926 -1.4605637 0.9559892 -0.078163505 -1.4062331 1.3167052 -2.8648138 -4.4912915 -0.8336482 0.27840406 1.7942538 -1.4779222 -2.544011 -0.58707 5.081578 -3.2820508 -1.5958569 -4.0665517 -1.5262939 2.2729955 -0.06256324 -0.7672482 1.3064334 3.5643666 3.3299794 5.259502 -0.153997 -1.5233936 -1.5520233 4.3235626 -8.465276 6.23149 5.3014097 -2.056289 5.010011 4.87813 -2.2653844 -4.178359 1.91093 5.079043 1.2299029 4.9786386 1.510048 6.435267 4.0458484 -0.83286005 -1.2899052 0.13553017 4.242731 3.4153934 -3.5473902 -0.98744124 4.84739 -2.4839742 -0.4724271 -0.42273158 -0.08357422 -6.783357 -1.1553719 -0.94176453 -0.8533501 3.5952625 2.1268764 5.8937078 -3.2879379 -6.9883146 3.105952 -2.922307 -3.7967129 1.4220595 -3.0666263 3.301057 3.8886487 -3.508407 1.1755424 -0.97057575 3.1715326 1.0922518 1.5022168 -0.29900074 -0.65279543 2.3047256 3.5054889 -0.9502345 -0.020106316 1.3065798 2.2463942 -3.7055948 0.35760972 3.821284 -1.6622622 -1.605885 0.8512318 1.822005 3.0548568 2.2692604 4.5253463 2.1627429 -0.3979178 -1.3318304 2.948093 3.800627 1.839973 1.354797 0.76948583 -0.45625016 -0.88026637 2.2868602 3.469192 1.9693176 -0.10457389 1.4898851 -1.3454578 -0.018798433 0.93823034 0.023505569 0.037932955 2.7381268 -3.9324927 2.9939895 -0.756723 -0.6153599 -4.9885206 -0.7088098 -0.8537855 0.98612565 0.76544076 -3.5419385 2.8534472 -5.185126 -0.8428125 -2.028393 -1.1716331 -4.1778016 -0.89706224 2.0290613 -1.1276202 -0.21321067 -1.969529 1.3313918 0.88901955 5.079011 -1.6964836 -2.3597257 -2.4531264 -1.4154288 -1.9732525 -2.1561112 -0.098466545 0.1264569 -0.76491624 0.042258054 2.1178992 -1.7311026 1.2883042 6.165144 1.8116149 -2.4737928 1.6851844 1.2769217 -0.14724638 5.856702 -1.8763722 -3.0786664 -2.704805 0.65052694 -2.9532323 -2.5652695 -0.7854588 -1.8671689 0.24857734 1.6157969 -2.03722 4.6612906 -0.8924289 -2.7205644 -0.77052736 1.0866319 2.2329674 1.8319507 2.4223828 0.53323406 -0.8631357 0.12593123 -3.7262084 -5.213617 0.5359562 -0.978152 0.753791 3.2149675 -0.50660765 -1.2261289 -2.1845355 4.4271154 1.8864075 2.065178 -0.89871234 5.424452 -1.1506994 0.62675536 -3.9523973 1.7790316 -0.97551084 1.020159 3.177071 |
6,082 | Methoxamine is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist. | -3.1054702 3.0656896 -0.54836 -1.8513981 -1.2824941 -5.198227 -5.0359893 -1.3668938 -2.3937106 -0.107016996 5.7551174 -6.7492695 0.69794893 7.57306 2.500537 0.056009218 -0.49006426 -0.28923768 -9.289448 4.867635 -2.9377732 -2.2663362 0.6725734 -4.075964 -2.2845514 0.12212384 -1.7688253 6.0771437 -1.3843439 -2.1771467 2.6869714 -1.667124 1.5524659 3.536681 1.5753622 3.239664 -1.0473362 1.3405381 -0.5519741 -0.266612 -1.1179996 2.0728738 -1.9489872 -4.2435985 0.35487372 -4.159359 3.5631096 -2.805892 1.0739685 3.1579478 4.5809107 -1.0732015 1.3841376 1.4479418 -0.041202493 0.5542876 -0.009117442 -1.4093438 -2.7221332 -2.5513084 -2.9421098 -2.2134337 -0.1744719 5.060041 -0.2896035 -1.7610279 1.985634 0.6825084 -0.78247505 1.7630893 0.57581556 2.7768035 -1.730465 0.9598262 -1.7181102 -0.38930532 -4.413177 5.6653967 3.5740144 6.3361826 -1.1786278 -2.224124 -0.19668727 0.6895791 1.2339363 -2.8290055 -0.51449215 -2.1347394 7.79799 -1.2225238 -2.8481886 -3.9943485 0.3308102 0.5485723 2.1651356 3.420018 0.78802174 1.3515323 -1.768103 0.08524908 0.58532375 -3.210934 -3.0973556 -2.7192736 1.4331532 0.84934664 -0.36384904 -3.746829 0.44683522 1.4473093 -2.04091 -4.6068254 -4.5488153 -0.7429985 4.50301 -1.376965 1.2945873 1.6348548 1.1154826 1.6940217 1.7810067 -0.12600665 -3.0060017 0.9376281 3.8287067 -5.619245 4.824305 4.67059 -2.6099274 0.28607163 3.6633868 0.59148693 -5.080317 0.8097913 4.6768284 1.3164966 -2.15555 -0.32876432 3.1529891 2.0721326 -2.8967154 -0.61550045 -1.9537828 1.1226482 6.3034906 -6.415684 -1.240199 0.71409464 -2.862558 2.008992 3.9970567 -1.6018933 -8.570436 2.6825478 -0.33558646 2.650771 3.4060686 0.8583423 1.9888912 -4.740044 -2.472311 -0.16686523 -1.5054879 -2.5407333 4.8114815 -2.2722 6.1304493 3.8078766 -1.1495101 -1.2927973 0.28361097 2.239898 2.2705312 -1.1008438 1.107513 -1.969039 4.3471904 2.7433212 -4.6390967 -3.018275 2.685572 -0.1540981 -4.0655107 -1.5722661 4.064778 -0.52318156 -3.4365175 1.7438992 1.3573663 2.1134076 2.0208697 0.0455989 1.2152143 -2.4706454 -1.498119 -0.25887263 1.4959505 -1.3971752 0.6438416 -0.95695704 2.058872 -1.7580281 2.5286326 0.95006377 1.9641935 0.5727056 -1.3586333 -0.25728333 3.3978915 1.3981246 -0.099455684 1.9200995 -0.21148118 0.897946 1.3261608 1.9707237 -1.0134926 3.9868681 1.0781672 -1.0886865 2.7113762 -5.0552397 -2.7728784 0.10502797 -5.8887324 -0.5265938 2.4846084 -0.8732763 -0.9892349 -0.4014837 1.9493358 7.015885 -0.78393805 -2.8484197 1.0203865 -0.12870097 -0.62207496 0.27085567 -0.22333486 -1.0285275 -0.34717283 -1.2109247 0.51908076 -0.5388403 1.2905574 -0.57841706 0.32682705 -0.8482657 -2.0770364 1.2915891 0.36483678 2.7725124 3.4377122 0.7172915 -2.3105733 -0.35831597 0.88915026 -2.8135962 0.87164915 -0.6920729 -1.4047252 -2.4754045 -2.6249766 2.738243 -1.8117547 0.76357794 -0.27688122 0.8563502 1.0981851 1.459608 1.0518547 -3.2957125 -0.7259102 3.0455413 7.3418818 -1.7658548 3.2013834 2.2584054 1.5968661 -0.9847325 -5.3982253 -4.1546555 -5.0160303 5.044084 5.314324 -1.8705766 2.2497463 0.8068164 3.2595332 -1.123857 1.9627135 0.8229119 6.028668 -4.8368454 0.45681256 -3.925689 -1.9140773 -0.035961002 0.96970737 3.6962008 |
7,000 | O-anisidine is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound. | -1.5839754 2.4734173 -1.0244403 -0.5178005 1.0721637 -3.6430764 -4.244687 -0.053051293 -1.9077786 1.3079559 2.830891 -3.1311853 0.47268116 3.88512 2.392343 -0.82308835 1.1248738 0.061986968 -5.3973827 2.5730407 -0.9774401 -0.46069562 0.62113255 -2.2786772 -0.122878924 -0.45325708 -1.6547315 3.1999168 -0.2910501 -2.0626054 0.38967317 -0.5377707 1.6002644 1.7739083 0.16674069 2.2111735 0.3216885 1.0220604 0.6444736 -0.604495 -1.298068 2.005944 0.40339714 -1.9085927 -0.68921816 -2.3577907 3.0555522 -2.4619286 0.27752852 1.0445106 2.8544397 -0.6591563 1.4080145 0.8201964 -1.535158 -0.16784415 -1.0486174 -2.6160693 -2.8725572 -1.1764761 -0.6235193 -0.25535434 -0.5937374 1.3536828 -0.53245586 -0.24468568 -0.3828474 0.5207883 -1.2111619 2.020186 0.29843274 0.8785963 -1.161309 0.67989975 -0.6353142 -0.40853176 -2.2781572 3.4649372 2.6516032 3.7831695 0.71513134 -2.0061152 0.017537355 0.4010644 -0.73730445 -1.0105939 -0.109479934 -1.9611022 3.762934 -0.6743633 -1.2564832 -2.9568975 0.55686057 0.4543866 1.0996312 0.97653306 0.10394474 -0.2687546 -2.0698023 -0.65797126 -1.0372196 -2.107539 -2.009706 -1.0263549 1.1504478 1.1736903 1.1662589 -3.3446357 1.5417461 0.104919516 -1.4807035 -1.9742259 -2.67594 -1.1390569 3.9596844 -1.0998881 2.1958928 0.6993906 0.24824123 1.5455039 1.0676638 -0.7074271 -2.2408395 0.07122089 3.3724103 -3.278601 2.3531888 1.9408709 -0.82212317 0.6360762 2.3010654 0.6103254 -3.1321976 1.3131984 2.7362053 1.618359 -1.2163346 -1.4996347 0.20099275 2.1964898 -0.755023 -0.46372905 -0.60894156 1.0081549 4.8059874 -2.5643694 -0.6162277 0.84659636 -2.5858548 1.1156014 4.6113834 -2.30494 -5.4820232 1.0951304 -1.3114849 1.5196325 1.937727 -0.45007163 0.9600728 -3.72269 -1.1474648 -0.9343493 -1.7228278 -0.9267288 3.5374115 -1.4372886 4.9589295 2.799749 -1.1329263 -1.7468495 0.40188617 -0.65598166 2.9898052 -0.26816168 2.6447997 -1.4253088 2.0562782 0.38628477 -2.559884 -0.6591468 3.2066653 -0.38942057 -1.9012668 -1.9582269 2.5732882 0.06681946 -3.22 0.87986743 0.094982326 0.54460365 2.4778273 -1.6414464 0.13862202 -1.1831939 -2.6675184 -0.31287718 0.962501 -1.2000892 0.10683289 -0.710793 0.743124 -3.7124233 1.1446674 1.2066581 1.0088537 0.31599614 0.27470383 -1.01014 3.1748452 1.6237855 -1.1445589 3.539803 0.37810743 1.0332506 1.8631616 0.7742429 -0.7917221 2.693 -0.16108426 -1.8084033 1.8603041 -4.9079247 -2.5639024 -0.44356143 -3.468943 -0.52451605 2.942422 -1.4497766 0.34117284 -1.6213541 1.3361247 5.0843587 0.09544405 -0.8466087 -0.8353969 0.6849445 -0.91811174 -0.2326177 0.78486806 -0.75645345 -0.098676845 -1.7296695 -0.935042 0.48832917 -0.6216236 -1.4367539 1.5574033 -0.8134965 -1.1547321 1.3606212 -0.14461118 2.3091767 2.3163097 -0.38226432 -1.3105719 0.6429708 0.67707205 -2.6587822 0.21885231 -2.6283932 -1.0069416 -1.450834 -2.4839983 1.9023058 -1.5173596 -0.92417216 -1.5500135 1.4241107 -0.36407995 2.7799852 0.83916247 -0.7953529 1.2737066 2.702691 4.239846 -2.2065756 2.361169 2.041182 0.81426036 -0.3194982 -2.9309704 -3.5363507 -2.6000507 3.2288518 1.8929844 -1.4833211 3.2884042 -0.29095125 1.2537744 -1.5984601 1.0478655 0.67784506 2.864359 -1.4458064 1.1144527 -1.771029 0.033349395 0.24562192 -0.28911734 2.174889 |
30,318 | Osmium tetroxide is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye. | -0.37759715 0.6837276 -0.8897705 0.056358077 -2.239383 0.42216748 0.8325413 1.1367471 -0.72425747 0.3646224 0.45157242 -0.50681823 0.92894536 -0.16900587 -0.6737833 -1.0173539 0.4279475 -0.42207837 -2.0576375 0.83431745 -1.3764987 -0.80567765 -0.69878256 -0.34144032 -1.4291812 -0.50439775 -0.37552392 0.4114886 -0.77186453 -1.6672057 -1.2379327 -0.5571666 0.1749534 1.6435702 0.5919979 0.60494834 0.13380063 0.36976054 1.4623564 0.84395844 -0.36977375 -0.018858746 0.13541248 -0.25997576 -1.3141593 0.3558686 1.1718405 -0.63332295 -1.4208441 -1.0588578 1.3670583 0.42404044 0.17150101 0.5317816 0.4125016 1.0122628 -0.53223735 -0.9470122 -0.28680438 0.0045307763 0.05245752 0.5214815 -0.35764733 0.4784516 -2.0671635 1.2102582 1.0147294 0.58962697 0.4364358 0.54983765 -0.073223084 0.99749506 -0.46049142 0.13557078 0.07918419 -0.61383575 -1.0567008 -0.054295674 0.971089 1.2200426 -0.707126 -1.0622029 0.45369098 1.2503853 -0.064103 -0.9091489 0.1260781 0.02384808 1.0113361 -0.36140946 -0.3876408 -0.24618833 -0.20331931 0.49390018 -1.2877691 0.34531412 1.5327001 -1.0450937 -1.0746267 -0.39767453 0.27471727 -0.3034252 -0.94683003 0.081303835 0.19542664 -0.33034503 -0.043437805 -0.3824571 -0.5654643 1.2370255 -0.81644225 -0.15574417 -0.24442168 0.2659631 -0.57949334 1.1751274 -0.121089384 -0.18925029 0.5928335 0.29762125 -0.71556693 -0.58568 -1.6937945 -0.8789114 -0.44670835 -0.84194845 1.6160399 1.0114359 -0.010414179 0.21180189 1.4037876 -0.4994058 -1.7234299 0.5232806 1.0672412 -0.4453428 1.4980513 -0.7706998 0.9593651 0.86281824 0.6744267 0.34919292 0.022590317 1.0993699 1.7385447 -0.40690014 -1.4278945 1.3924605 -0.059943594 -1.0950325 0.7830985 -0.1838979 -0.81412184 -0.4268916 0.09756839 0.0008173585 0.81983644 -0.17614165 0.30363786 -0.75313157 -0.21804273 0.5298514 -0.96757954 0.47636288 -0.009740442 -2.104745 1.4527254 1.0896871 -1.895481 0.058049634 0.0671159 0.027340034 1.0293779 -0.10204187 0.767293 0.06648281 1.3586173 0.38738468 0.09214841 -0.43060175 -0.07166679 0.2862016 -1.1033801 0.41406885 0.035693087 1.12427 -1.2955909 0.72166336 0.55726975 -0.049736813 2.0086095 1.0134492 1.2156271 -0.7558676 0.6150827 0.5388215 1.3317239 0.5778058 0.255616 -0.08745465 -0.9564193 -1.1032584 0.9822581 1.5539637 0.115253285 0.7775863 0.14866883 -0.5035227 0.7225147 1.2327352 -0.3053617 0.8550388 0.76914656 0.23948807 1.3734617 -0.29194322 -0.7186033 0.44760418 0.082674086 0.93638223 0.504601 -1.2937515 -0.33651137 0.8216588 -1.6381284 -0.5509003 -0.058481473 -0.6072149 -0.6148034 -0.109145075 0.5128983 1.3530927 0.45217663 0.5950376 0.5736035 0.75454307 -0.53838724 0.55815566 0.032119248 -0.07911404 -0.105974145 -1.5692036 -1.421591 0.10491405 -0.65410936 -1.1147941 1.0367392 0.6637207 -1.8207656 -0.7393943 0.7299693 -0.16211613 1.0682532 0.71869636 -0.121721335 0.7222916 0.08885247 -0.54045147 0.32647908 -0.4240802 0.09621513 -0.01607947 -0.74188 0.6224078 0.23283984 -1.1577516 -0.20073137 -0.06794851 1.2202798 -0.30270487 0.053894624 0.56901777 0.20901209 0.64821345 0.7805403 -0.79487056 0.7562725 0.68654907 0.12590957 -0.53092384 -0.67563003 -0.78818524 -0.96730125 0.45551798 1.7241491 -0.9751624 -0.5575201 0.45527145 0.7257839 0.96860415 1.5424984 -1.070716 1.4000201 -0.53804755 0.8890869 -0.014943451 0.26065794 0.5663312 -0.39022097 -0.30119976 |
12,448 | Rosanilin free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an imine and a substituted aniline. It is a conjugate base of a rosanilin(1+). | -0.2096371 8.339821 -7.8711495 -2.091054 3.3479252 -9.14823 -11.422839 5.3639655 -5.7835436 8.978547 7.0861335 -10.075708 1.355958 9.538361 7.4436674 -4.1289577 2.8048177 0.21391442 -12.802039 3.6413858 -4.868267 -4.2679033 -2.411709 -3.8818552 3.381341 0.5348456 -2.9118636 8.08306 -1.4936491 -9.227772 -1.2075938 -1.7618791 3.4729295 5.3336906 0.13538216 5.078908 1.883579 3.4063506 0.91481835 -1.8100535 -2.2895732 4.4819703 4.186925 -6.287647 -2.5999131 -3.1075134 8.037505 -5.583365 -3.6239023 4.4624305 8.109436 -1.4135966 5.699218 2.752014 -1.6397389 -1.5043668 -4.5610275 -9.025925 -5.052591 -1.4125999 5.1199694 -1.3725002 -0.88815147 -2.5575724 -3.037688 2.441198 0.26526976 2.9968853 -4.02359 3.3630192 1.9322143 1.2035885 -4.8450856 0.61857367 -1.7101654 -2.3156936 -4.035028 4.544176 8.68206 8.58235 4.250988 -5.33011 0.5149697 1.3768694 -2.0158377 -2.3595421 2.6922624 -1.9856521 6.848526 -2.1505113 -1.7357858 -5.992807 0.4466809 0.27346182 1.5931805 1.7699215 1.1266941 -2.0670266 -8.854727 -1.8640876 -5.866843 -4.8324122 -6.1899467 -1.0713329 6.411246 0.5104993 2.5772436 -6.3991427 2.3404882 1.6311647 -6.3785357 -3.2738545 -5.3300557 -2.6743047 8.907459 -1.4300792 8.00903 0.71114147 -0.9323235 6.9525137 2.802836 -5.005439 -4.5372987 -1.061984 7.8241835 -5.3565016 6.3662996 5.8335056 0.15187572 4.9875007 8.363498 2.836155 -6.9155884 0.9954516 4.755974 2.5835862 -3.083292 -3.0341744 0.3724301 6.1957874 -1.2934515 -1.5150207 1.0205874 2.2216127 9.49363 -4.544446 -2.1054182 1.8111197 -8.557233 1.8398492 10.440618 -8.093933 -11.910751 1.3650897 -3.7389627 -1.0948691 4.8939486 0.06500954 0.09545388 -7.4326205 2.0106523 -2.8722796 -4.1612186 -2.8627238 9.084835 -3.6210518 9.988274 4.7560678 -5.212945 -4.6926756 -0.032615423 -2.6679726 7.258367 0.1958254 5.4763236 -3.8449883 4.7059093 -0.8816784 -4.2234225 0.86665165 8.789234 1.2451694 -5.7325115 -6.8705916 4.7827525 1.0870918 -10.711615 3.713825 -0.536878 0.8250068 10.142282 -2.877525 -1.9913863 -0.2786 -8.29683 -2.4954572 4.643161 0.14919138 0.14374915 -1.5370426 -0.7861913 -14.776442 -0.08211433 2.5090861 1.7328963 3.4483922 2.6141167 -5.1542797 8.95364 3.0606966 -4.0232654 13.46612 4.2901387 2.0731964 5.592243 2.061425 -2.566818 5.974613 -1.600918 -6.515045 3.6741285 -13.92474 -8.606461 -3.4420354 -7.2724752 0.2427853 7.298747 -5.0061893 4.511502 -4.2316628 3.711546 13.278631 1.9443189 -4.595979 -2.220102 2.877028 -1.5218998 -0.7109743 3.4358168 -4.8022227 0.103928246 -4.4808674 -4.199059 3.1088762 -6.6905956 -5.154166 6.746422 0.11018169 -4.540134 2.7637608 2.9212682 7.7928104 5.0942936 2.0542445 -3.0755718 2.0568485 3.2715096 -2.1196706 0.41323516 -9.112823 -1.1963757 -2.167548 -7.312703 5.392065 -7.0928025 -1.8468026 -1.2739278 1.6443653 -1.0464528 6.9240823 0.59574115 0.5867498 0.0899477 6.192233 9.682542 -7.9039783 5.618759 8.087363 2.3469298 0.40009677 -5.697215 -8.67121 -1.2413015 8.736488 3.9301898 -5.0642414 3.4357827 1.3631837 2.3839884 -1.0721022 -0.024102852 2.330438 6.104046 -2.5466416 1.1063743 -4.6674695 5.1113353 1.6664852 -0.8653821 5.3427467 |
135,563,658 | Gamma-carboxy-L-glutamate(3-) is an L-alpha amino acid anion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is a L-alpha-amino acid anion and a tricarboxylic acid trianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion(2-). | 1.5106902 2.124855 1.4097406 -4.180575 -3.2661784 -6.9710793 -0.013725892 2.7456634 -1.6497077 1.5639466 2.9269643 -4.048514 0.11920876 -2.4403348 -3.4240792 -3.484283 -3.5504975 -0.39753798 -3.3757777 1.6475614 -6.649265 -5.488579 -3.557475 -4.50177 -1.8102536 2.312289 2.029195 0.94437027 -1.3751985 -4.7590404 -2.1430523 -5.4308515 0.17861855 2.0626173 2.5866125 0.9954849 -0.7538727 3.0577514 0.19362749 8.045343 -3.1406002 -1.858933 0.3785622 0.2807971 -3.2052605 1.839099 -0.5438423 0.7932042 -3.6515625 1.5727301 5.974629 0.87886 0.9215485 3.0647535 3.291864 0.41100588 2.530255 -0.92095506 -2.0791316 0.037910804 -0.14951494 -1.4252149 1.3772732 1.4962145 -2.3786254 3.234912 3.2930377 0.73971075 1.1699084 -0.5101559 2.4304516 3.6082835 -4.2530494 -2.1868155 -4.729902 -1.309602 -2.3763778 -1.4163449 -1.0977137 3.2384372 -3.64959 -4.1242433 -1.7312553 0.81604433 2.290775 -2.6970212 -1.2375032 5.214674 -0.44473153 2.4162152 -1.3921521 0.88056093 -2.3505895 1.7317781 -3.3995805 2.516903 1.3448159 -1.4534862 -3.257541 0.14218922 2.99612 -0.25858992 -2.5269191 -2.9422307 -2.878106 -2.2479324 -0.46930248 -1.5822885 -0.97344595 1.1122131 -0.993537 -2.6371157 -2.6139228 0.96812665 3.0859146 -0.27372253 3.2860856 -0.10943557 3.1476543 1.8564259 3.2400231 -2.1886995 -3.641232 -1.6673182 0.08921079 -2.3674512 4.8637 5.940669 0.50436246 -1.4157032 5.2499976 -0.17192318 -3.417092 2.2624648 3.4123955 1.2739469 0.63487846 -1.0639062 6.4818106 -1.7648941 -0.008441657 -0.48070773 0.37004876 4.306609 5.576264 -3.8147526 0.21494798 2.7977254 0.62983173 0.5353943 -0.08521119 0.5970543 -4.0753264 -1.51661 1.3629423 0.2909141 4.952643 1.243892 1.5503612 0.33432603 -4.7382483 1.9608103 -0.1241796 -4.791083 0.5544784 -6.7264338 4.795607 1.9511627 -3.2361612 1.5968499 -0.8540221 2.9479482 0.7406393 0.65139335 0.6828887 -1.9148889 5.136354 3.4991813 -1.3709677 -7.04431 5.231015 -0.17110227 -4.0275187 0.94912195 1.1944724 -0.6516845 -3.3328567 1.288597 2.5859647 3.2399046 5.134458 5.7583256 1.4932394 -1.4583354 -4.355977 0.9415231 1.8625189 1.9670998 -0.34515837 -2.623023 -5.4470625 -0.98904437 1.4185432 3.3764849 -0.33452645 -1.2021085 3.1944737 0.9958451 3.2907715 2.7511344 -0.67563856 -1.1654413 -0.3906693 0.7606274 2.7805603 0.5554772 -4.2921653 -2.0895722 1.6211262 1.2801961 -0.0008201152 1.4560809 -3.4918787 2.011976 -6.916441 -0.8696716 -0.7467433 -0.02329664 -4.1741815 2.1503215 -0.29698926 4.022566 -3.134019 -1.9595824 2.742641 -0.3119108 3.7921531 -2.0072727 -0.0979957 0.20639612 3.1813824 0.37249386 -1.5040507 -1.4651136 2.2068627 -3.0004013 -0.39133775 2.0371814 -2.4148698 0.13396308 4.148494 2.8195477 -1.6510643 2.9071743 -2.5008962 0.5191219 3.6781354 -3.7338562 1.9045575 -0.6343648 1.7820052 -3.0866919 1.6468971 -0.5711707 0.33625963 1.8888998 1.2568698 1.1446717 4.285399 -2.1377823 -1.5241201 1.1330464 4.3155875 5.0889196 4.4682903 -0.61281353 2.6464877 -1.188771 -3.0568035 -1.8756602 -2.957365 -1.6820709 -2.696075 -0.8298064 4.37817 -0.91743827 1.3086739 -0.16002336 1.692633 -0.8352779 8.795331 0.9642103 2.8039153 -3.724002 -1.4221829 -3.5438495 -1.2160167 0.47595605 4.663021 1.4713334 |
25,058,084 | Jerantinine C is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, a member of phenols, an organic heteropentacyclic compound and a methyl ester. It derives from a jerantinine A. | 2.91639 7.236896 -2.2680054 -1.929296 -4.1060123 -6.14625 -9.479103 -2.8015099 -0.090742856 3.255314 9.790151 -8.241081 2.2718794 12.8574295 4.0892873 0.83795935 9.998745 3.3262966 -8.9949465 6.1624813 -1.6879685 -3.3917167 -2.3854113 -3.6305382 -1.906027 -2.5875611 -1.8319025 10.350751 -4.3552904 -4.765745 0.96772563 -3.826211 0.680554 7.768458 2.9609842 2.2104626 -1.5198784 6.113372 -0.18845189 -1.6860985 -2.1308646 2.8594143 4.827192 -9.102434 2.150963 -6.0063796 3.4219842 -3.3356771 -0.18517159 2.5613544 9.008842 -4.791616 3.435352 4.896142 -2.874717 3.5660965 -3.295733 -1.3885857 -4.449076 -2.130104 2.7245893 -3.555621 -6.145318 9.593169 -0.30612355 -4.598669 1.2919858 4.090311 0.43490857 2.7989428 -1.5909188 0.01661241 -3.4838002 -0.5055586 2.4698694 -4.363714 -4.6467776 12.973541 9.253943 11.936375 1.3604584 -6.078245 -1.356272 8.442569 2.3243937 -5.82334 -0.58757234 -3.7373698 12.865834 -4.916966 0.14348955 -0.56870866 -1.5653474 1.238381 -0.8465037 7.7861414 -0.26202235 1.5331395 -4.6285033 -1.1155432 -2.0091128 -9.288926 -8.422881 -1.1984131 4.4897127 3.0509174 1.8653733 -12.902902 -2.441193 7.045564 -3.6159816 -2.980193 -3.6340003 0.2919563 10.997144 -0.9913969 0.7154825 -1.9744169 3.4899015 4.321862 3.5942402 -1.1487339 -7.802774 -0.71246433 11.634963 -11.285227 10.014875 3.352125 1.5283304 7.416856 3.3840752 -1.5440514 -11.386098 3.0016704 10.945335 5.626973 1.4527957 1.9136515 5.3341575 10.11502 -4.843371 -2.347153 -1.497951 0.55136615 6.4544435 -4.601893 -6.411016 4.1130753 -2.3323443 2.544383 2.9542818 0.041013543 -13.458333 1.5939047 -1.0261904 1.4931926 5.323381 3.3233836 3.9832964 -5.036656 -4.441736 -0.095242925 -8.022728 -2.4036937 3.2170663 -4.274024 12.027934 6.0560136 -9.168119 -3.9225523 0.3489664 5.2273955 5.063006 -1.6039296 2.210417 -1.5285711 3.0652535 6.4409876 -4.4365444 4.664042 1.7294313 0.5948562 -7.91416 -3.9675279 6.0272193 -5.2728887 -9.867418 8.416464 0.35245556 3.7374623 7.3866343 1.4705601 2.7396045 -3.3879457 -3.6205716 0.2107084 9.141187 -2.8817635 1.23281 1.3880839 2.5294147 -5.3198586 2.755959 5.2348056 2.723508 4.200364 4.1805525 -2.3979304 4.247536 6.429633 -1.6986084 4.9342394 1.2652028 -3.5409598 6.7628484 -1.1312913 -1.7911048 0.598274 0.033601522 0.48213318 7.8946333 -10.716679 -3.8266635 -2.949959 -7.9661884 -6.2224607 5.020604 -3.809265 2.7379284 -3.006219 5.18635 8.662874 2.9125006 -5.182824 0.20705104 3.3433542 0.64828384 1.0979594 -1.0708266 -5.0276976 0.9041854 -5.088911 -6.176137 1.8291737 -5.557796 -5.643957 3.2563493 3.571404 -3.8010082 -0.5722726 5.7658653 5.4083967 2.8674467 -2.4775984 -1.6614826 2.7392106 1.7331747 -5.49305 2.3451293 -6.116563 -2.2621489 -3.6850834 -8.2686205 2.4033651 -7.185797 -2.4392176 -1.4974794 -1.0613128 3.2756507 2.267045 3.6742392 -4.4043546 -1.1682073 12.01142 8.797874 -5.381373 2.4293401 5.256384 -1.87676 -4.8003936 -12.791688 -7.069057 -9.497907 6.2558627 6.9548254 -4.0639114 0.45318136 0.4999418 5.8736043 -1.9449931 1.8655515 1.4549986 14.00682 -1.6976994 2.0107832 -6.606153 3.04684 -4.9131207 0.6734278 9.00208 |
441,831 | Podecdysone B is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid. | 5.91798 3.0443277 -1.2786438 -1.7829778 -9.658871 -4.944661 -4.394141 1.7030361 2.4405897 12.076487 5.4082513 -5.57498 -0.46798372 15.475459 3.248286 1.9913651 17.156204 -1.7334203 -13.265732 4.518651 -7.6615634 -13.102184 -6.2693224 -6.0166597 -10.081361 1.1574697 2.4006104 19.495567 -3.2351856 -5.699949 -0.17815362 1.4159377 1.5957916 10.124237 11.49382 4.3238153 1.9779657 4.240415 -7.517598 3.3058138 -6.1426144 0.98232675 13.272889 -4.430472 -3.2523692 -2.2069297 6.0959826 -2.2273567 -2.8537436 7.4811015 7.3261776 -4.564119 9.024649 0.39647382 3.4248405 11.209688 0.6773473 5.1819797 -0.46721113 -2.6697152 8.277728 -10.11611 -1.455987 14.262476 -1.9163355 -5.3444242 4.6847525 4.3499804 1.6260757 -2.7566764 -2.5180674 4.9578547 -8.3069 2.4658935 5.6831474 -3.4215102 -3.5394468 11.869835 7.084469 3.940421 -4.0509768 -2.2531679 2.655655 7.8885727 4.1820817 -6.330324 6.645061 -2.5033658 15.001269 -5.277323 2.1785367 -3.31971 -0.66499996 1.7578547 -1.3215182 8.265825 1.3463702 4.4857454 -3.0221398 -0.7595277 1.5160601 -7.2060328 -6.1874094 -1.6808425 5.7516885 4.009307 -9.866403 -0.7657464 0.3694247 10.3214855 -11.721527 -0.50742656 -1.6239996 -5.128741 5.195651 -4.477645 -2.5244164 -0.6351731 7.0835185 8.717121 3.224154 2.708001 -5.257337 -3.9184325 5.142039 -13.031325 9.454531 7.5618763 -5.948912 12.584271 4.6341453 0.01624541 -12.877748 2.185406 12.091987 3.4385629 3.321571 5.5852613 10.764916 8.370604 -10.852903 -0.6257056 1.4689244 8.257116 7.0991654 -11.945666 -8.93729 7.0157943 -7.6107464 1.976384 -1.3338443 -5.6391225 -12.654773 6.058417 1.7042826 -0.68328327 6.135832 7.334004 8.729953 -4.271112 -5.18574 4.1842933 -9.110188 -5.688983 -10.780287 0.87133837 12.250792 6.2359056 -6.4068317 -5.1883707 3.491193 9.427136 1.9551201 0.48523125 -0.79550713 -4.4973526 5.4527617 11.676021 -4.0665126 4.5079117 1.6495842 0.42257902 -9.463988 0.05111646 5.1112022 -1.3942555 -3.8999677 1.8409008 1.0691047 2.2778876 6.8527207 7.163949 6.2934537 -5.749809 5.185483 7.2996783 6.313828 -3.274428 1.047089 3.8265738 2.281513 -1.9380761 7.408232 6.838482 1.4753573 5.287391 2.1513503 -4.859896 3.8022711 4.579295 6.2034483 2.814462 -5.7205224 -2.8281498 2.9489386 4.540885 -0.8244981 -1.6320198 1.8727984 1.8061575 5.276429 -7.195421 -3.4914796 2.5511348 -6.3891697 -11.127718 -2.2371619 3.0378704 3.157164 1.5067048 3.13742 2.9220505 6.26536 -2.5464234 2.0977132 2.3274157 5.9461417 -0.041611668 -1.3428949 -12.3852625 -5.3970704 -0.14078236 -4.2724276 1.155144 -0.70420676 1.5453227 0.14776118 3.4328418 -4.526271 -4.664538 5.047043 7.8099184 -0.71002966 3.4560554 -2.1377208 4.4328446 5.5985904 -6.530789 0.8491265 2.179456 -6.867184 2.0248249 -5.96079 -0.46559578 -5.1124377 -4.389673 6.2166295 -2.350948 6.986169 -0.11863971 0.92426115 -1.0788727 -3.2368813 9.227921 10.498624 -0.7838861 -4.4207735 1.209833 -2.5724325 -5.817807 -14.232306 -3.2865832 -5.827975 0.7988781 3.9476168 -9.522363 -10.997519 -2.2703261 12.683133 6.46356 6.154297 -1.21848 18.619425 -0.4751718 -5.1870995 -16.744183 3.227455 3.0670717 4.4359126 6.391687 |
126,456,442 | 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a polyanionic polymer. | 6.171133 36.049335 4.919041 -28.016233 -8.725616 -43.31198 -9.166569 23.095724 4.2941723 28.862669 33.279385 -25.554596 4.8694057 15.713152 14.660564 -24.609484 13.299009 -5.221435 -70.25013 4.4308467 -22.349022 -41.06864 -30.165262 -37.14928 -30.365744 5.3276706 11.929959 55.855556 -20.24868 -37.001095 -2.5542102 -10.055417 2.1279626 23.392727 52.700455 20.976562 -5.510364 35.672127 -5.196676 1.8392411 -5.4978704 -4.485408 -7.2467313 -29.30581 -35.231117 13.355412 4.9510274 14.62583 -9.373089 32.456184 45.258198 -11.495954 40.110645 30.425444 42.556164 -15.463479 -6.813404 4.208018 -19.287184 -29.035694 21.67722 -35.26901 16.201612 44.919292 -16.392904 10.310363 23.277824 -10.72 26.230232 -5.4698925 15.740643 24.99308 -52.859562 14.313942 -14.812462 0.81150293 -46.425377 20.86203 14.338538 -2.9570014 -32.008385 -14.839815 -13.198002 13.490003 10.932828 -9.247958 27.383837 10.3753395 42.3783 -10.434878 -7.6773853 6.4795465 27.563597 6.5743275 -8.784441 5.42257 34.955822 -0.00815881 15.112729 -2.9288113 31.476156 6.6717196 -39.95485 -19.477869 -11.80094 4.2984715 -7.9328246 -2.9766397 19.914164 28.786758 -26.671518 1.229746 -37.413635 -4.524715 18.75121 -14.090903 -25.264652 11.841159 33.033142 42.463898 44.798233 10.931723 -11.541485 9.583241 19.662567 -69.68784 54.875355 50.657753 -16.331985 42.303905 24.712536 3.7056665 -47.692215 40.74926 57.383354 -6.085486 6.951599 6.0989933 82.71604 38.01094 -26.661875 -5.994875 -4.595154 31.378334 55.935204 -83.629555 -7.957253 44.665222 -56.149082 8.95377 1.1181641 7.938101 -66.39478 18.816523 13.399639 5.0969973 42.790993 59.674732 75.175545 -24.367918 -63.61185 12.71407 -29.411404 -30.567574 22.867384 -10.135705 45.086624 33.752995 -42.700634 15.259977 26.436018 53.082596 10.062699 -0.5939887 -26.335432 -12.609512 67.60025 48.099785 -13.137977 -31.125807 -13.697373 5.0994806 -38.04866 0.22743154 27.460812 6.600223 -4.9358263 -4.075696 12.772645 10.164353 12.541341 54.393124 15.3384 -7.9683094 1.2427254 12.736909 25.116835 4.2088313 -0.94743425 11.707017 -15.797942 -2.2226026 26.741123 36.50791 13.387518 -3.1737726 2.525441 -8.724803 14.411058 17.395956 -9.719914 -0.0052612573 -7.7891593 -23.84575 -3.138745 6.580369 1.1542816 1.8343291 46.379997 -11.896936 -8.802992 24.063925 -21.45875 26.49283 -50.123436 0.31398547 -24.469383 13.1616125 -4.4189005 19.468454 2.9157324 18.724268 -14.354139 -19.335154 15.238651 -2.8792977 32.54437 -19.042873 -33.013172 -31.613758 -0.12688458 10.828198 5.7250333 -25.990047 21.608492 13.336619 -4.0984178 -8.267914 -9.253745 26.318508 18.855776 4.728027 2.7482297 11.66503 10.022824 -0.2043015 16.32801 -40.932545 -17.636677 -1.1491637 -1.8822838 -37.131836 -5.3955827 -8.38341 15.37097 11.458989 17.897602 14.502995 31.708368 -21.578848 -8.318323 -0.9140074 14.047815 -2.0124063 33.99832 49.484222 -6.080371 -23.950031 23.443146 12.784581 -18.03737 17.48162 -21.962864 -3.6769364 43.072334 -17.525944 -8.3529625 -11.273711 44.600292 20.812277 38.910664 1.9722018 42.069523 -10.8292055 7.9313993 -39.9858 -12.219474 15.401909 21.491062 19.827152 |
21,145,021 | L-threonate is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid. | -0.16408715 3.4586911 1.845918 -2.5859158 -2.7235074 -5.170198 -1.3056934 0.9628589 -0.54042214 0.97945744 2.7728937 -3.2767186 -1.032079 0.20947623 -1.0176141 -0.46210092 -1.2765145 -0.8475921 -4.8514404 1.997945 -3.915442 -3.8995388 -1.9859118 -3.067173 -1.5783248 1.4084613 1.4411644 1.4068477 -0.82447857 -3.2971554 -0.23091057 -3.3770084 -0.9038639 1.8274553 2.7354097 2.267791 -1.1764016 2.6591399 -1.2430176 3.296821 -2.3362455 -0.9385946 -0.41680095 -0.6616928 -1.6266035 1.2781228 0.07454665 1.7467406 -2.0197322 3.2122397 3.5367348 0.67568064 1.2488737 1.5718031 2.3492994 0.17485961 1.8541893 1.3263936 -1.1768436 -0.7704628 -0.0114354715 -2.3050532 1.9437219 2.1798902 -1.1864771 0.5600798 2.5984023 0.34118629 -0.6249122 0.109261215 1.0810003 2.9477315 -2.0095234 -0.4668715 -2.5793493 -0.7338587 -2.0803492 0.46672675 -0.09480342 1.4242065 -2.4201984 -2.847227 -0.4215622 0.7514192 1.5168189 -2.3674214 1.2954694 3.16689 2.6553853 0.79115766 -0.33576322 -1.528506 -0.88818216 1.0728836 0.17331874 2.714281 0.4771955 0.49246538 -2.131542 -0.020299397 2.3752797 -0.3545256 -2.6553726 -2.816126 -0.22765386 -1.9716651 -2.1531508 2.1454206 -0.030623633 0.6137992 -1.1018282 -2.318924 -1.4426751 -0.44994038 2.6870358 -1.0987428 -0.9695405 1.0164055 1.8897502 1.7064687 1.9392402 0.5918137 -3.3793228 -0.8021529 0.2643636 -1.4129289 2.7519503 4.498598 -1.1648594 0.32965025 2.0708773 1.2924324 -2.781241 1.6662546 3.5678704 -0.025592994 -0.27424556 -0.58090794 5.7569475 -0.29069138 -1.6745286 -0.31680518 0.42633387 2.8639693 4.7034874 -4.0494256 -0.2604671 2.1278665 -0.20355558 0.80961514 0.3473828 0.70251876 -4.098951 -0.004411638 1.1570476 0.7643271 3.4893236 1.93241 2.9486194 -0.5835909 -3.1053195 0.55886406 -0.47067684 -2.4637156 0.926685 -1.6007593 4.5856543 -0.037807446 -1.4053198 2.2444804 0.06252265 3.0517147 1.2411013 -1.0105652 -1.2561927 0.27585793 4.6090045 4.2645063 -1.3961122 -4.062914 0.17134738 -0.84880555 -3.6691484 1.7011902 0.98576474 -0.79218125 -0.26798218 0.41360402 2.0275908 1.7159599 2.5438163 3.6181147 0.5394165 -0.5720107 -0.49575084 1.536906 1.6810733 1.2121693 -0.5094845 -1.2698594 -0.9652109 0.8952183 1.9779823 2.0232394 1.5974662 -0.87339956 -0.037659407 0.38020295 1.459127 1.3901464 1.7079082 -0.8495159 -0.50065446 0.7927911 0.34363663 1.4457953 -2.555363 -0.33291575 2.2347841 -0.96520776 -0.30187586 0.6065237 -0.37072462 2.4163187 -3.853154 -0.88218176 -0.935126 1.5324042 -2.219047 1.6502879 0.6730199 1.8139585 -1.4075565 -0.060760304 1.8527656 -2.1368923 1.6258473 -0.31515503 -2.142776 -1.0046415 0.710248 -0.5650583 0.1362633 -1.0020802 3.9177465 -0.18981159 -1.5702091 0.32375917 -1.058008 1.1247776 3.045552 1.7294122 -0.7031902 2.3830032 -0.10259843 -1.26919 1.6794204 -2.2313483 -0.044742115 1.0151646 1.0556076 -2.2860804 0.676388 -0.2921648 -0.20243606 1.100929 1.4745321 0.19767772 3.1166706 -2.53298 1.0328817 0.45030302 -0.7968999 1.265666 4.3927193 3.202622 0.44723547 -2.3145776 -0.67505395 -0.09363282 -0.97007847 0.2783024 -0.5770245 0.062709875 4.1567307 -0.87811476 -0.7202078 0.5118332 2.7862277 0.7902446 3.7569017 -0.5300633 3.8655052 -3.6838365 -0.7618886 -3.8475308 -2.111458 0.013433725 3.1585727 1.4320762 |
Subsets and Splits