Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,600 | 11.757215 | 11.757215 | 0.583339 | -2.335876 | 0.795266 | 331.576 | 298.312 | 331.233141 | 128 | 0 | 0.222725 | -0.427085 | 0.427085 | 0.222725 | 0.913043 | 1.565217 | 2.26087 | 28.351648 | 10.001451 | 2.412707 | -2.371345 | 2.37614 | -2.526893 | 6.862641 | 0.227947 | 2.638022 | 1.644534 | 453.969295 | 15.959973 | 14.550917 | 15.550917 | 11.288642 | 9.791699 | 12.023369 | 7.631069 | 11.373426 | 6.035167 | 10.412213 | 4.646257 | 8.644758 | -0.643117 | 275,198.417004 | 17.188721 | 8.453315 | 4.460266 | 142.587314 | 9.695579 | 0 | 0 | 8.317393 | 0 | 0 | 0 | 0 | 0 | 0 | 68.856765 | 55.668736 | 0 | 0 | 4.795669 | 13.504119 | 0 | 4.89991 | 0 | 69.372671 | 19.634269 | 30.331835 | 0 | 0 | 5.186726 | 0 | 0 | 0 | 37.647242 | 0 | 0 | 57.787395 | 30.331835 | 11.585276 | 0 | 0 | 23.47 | 8.317393 | 4.795669 | 0 | 0 | 5.54118 | 6.044096 | 82.608389 | 0 | 0 | 35.231745 | 0 | 0 | 0 | 14.372477 | 1.282911 | 0.583339 | 0 | 11.746108 | 11.810998 | 3.734487 | -2.335876 | 0.7 | 23 | 1 | 2 | 1 | 1 | 2 | 1 | 0 | 1 | 2 | 1 | 3 | 6 | 1 | 1 | 2 | 3 | 4.0417 | 100.5988 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=CC=C3)O
|
3,601 | 13.339061 | 13.339061 | 0.201795 | -2.525474 | 0.778887 | 349.566 | 317.31 | 349.223719 | 134 | 0 | 0.222728 | -0.427085 | 0.427085 | 0.222728 | 0.958333 | 1.583333 | 2.25 | 28.351648 | 10.001446 | 2.414408 | -2.371522 | 2.376924 | -2.52762 | 6.862663 | 0.227947 | 2.635875 | 1.671743 | 496.865242 | 16.830216 | 14.851531 | 15.851531 | 11.682489 | 9.891365 | 12.123035 | 7.771936 | 11.514293 | 6.1056 | 10.482646 | 4.657993 | 8.63071 | -0.713117 | 388,169.48585 | 18.089203 | 8.590481 | 4.466759 | 146.752849 | 9.695579 | 5.817221 | 0 | 8.317393 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 50.657664 | 67.80147 | 0 | 0 | 9.186085 | 13.504119 | 0 | 4.89991 | 0 | 69.372671 | 19.634269 | 30.082689 | 0 | 0 | 5.186726 | 4.390415 | 0 | 0 | 37.647242 | 0 | 5.817221 | 57.787395 | 24.265468 | 11.585276 | 0 | 0 | 23.47 | 8.317393 | 9.186085 | 0 | 5.817221 | 5.54118 | 37.038043 | 63.747177 | 0 | 12.132734 | 4.89991 | 0 | 13.339061 | 0 | 14.285035 | 1.050411 | 0.456544 | -0.201795 | 7.70381 | 11.194842 | 3.558677 | -2.525474 | 0.7 | 24 | 1 | 2 | 1 | 1 | 2 | 1 | 0 | 1 | 2 | 1 | 4 | 6 | 1 | 1 | 2 | 3 | 4.1808 | 100.5568 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=C(C=C3)F)O
|
3,602 | 2.269884 | 2.269884 | 1.106481 | 1.106481 | 0.437226 | 202.386 | 172.146 | 202.239802 | 86 | 0 | 0.077993 | -0.330915 | 0.330915 | 0.077993 | 0.5 | 0.785714 | 1 | 15.276895 | 10.148657 | 2.071942 | -2.245413 | 2.04823 | -2.354689 | 4.41964 | -0.870845 | 1.917791 | 3.232834 | 121.381169 | 11.242641 | 11.137068 | 11.137068 | 6.207107 | 5.815737 | 5.815737 | 6.442075 | 6.442075 | 2.407869 | 2.407869 | 1.525843 | 1.525843 | -0.08 | 531.228068 | 13.92 | 5.716616 | 11.92 | 90.693225 | 8.966062 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.683286 | 0 | 55.375545 | 8.966062 | 0 | 0 | 0 | 0 | 25.683286 | 55.375545 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 64.341606 | 0 | 0 | 25.683286 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.966062 | 38.772799 | 0 | 0 | 42.286032 | 0 | 2.212963 | 0 | 0 | 0 | 0 | 0 | 0 | 5.547942 | 2.619792 | 13.619303 | 1 | 14 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 7 | 0 | 0 | 0 | 0 | 1.9592 | 64.2668 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 |
C[N+](C)(C)CCCCCC[N+](C)(C)C
|
3,603 | 12.661378 | 12.661378 | 0.032074 | -5.563415 | 0.053353 | 865.686 | 819.318 | 865.188374 | 312 | 0 | 0.480708 | -0.385538 | 0.480708 | 0.385538 | 1.036364 | 1.727273 | 2.4 | 32.16658 | 9.868617 | 2.500238 | -2.295615 | 2.60901 | -2.461773 | 8.131707 | -0.136586 | 3.643993 | 1.48576 | 1,781.550431 | 41.191659 | 29.902626 | 33.402404 | 25.555098 | 16.601189 | 22.107975 | 12.746894 | 18.13495 | 7.749286 | 11.783346 | 4.886556 | 8.436044 | -2.44 | 253,136,007,588.0919 | 46.938851 | 20.308981 | 14.781851 | 318.243291 | 50.890809 | 36.259886 | 22.808218 | 11.814359 | 0 | 23.468091 | 32.521953 | 28.64708 | 4.310631 | 0 | 45.37474 | 6.420822 | 37.099 | 19.541084 | 80.484193 | 69.141353 | 0 | 30.152612 | 5.41499 | 83.519086 | 37.789798 | 12.65464 | 0 | 0 | 16.367245 | 5.817863 | 0 | 35.229976 | 122.707369 | 50.697492 | 5.41499 | 59.103221 | 12.65464 | 0 | 11.163878 | 0 | 363.63 | 84.554972 | 57.865458 | 0 | 41.607352 | 12.173675 | 48.24609 | 13.847474 | 0 | 6.923737 | 34.419891 | 19.518025 | 62.052433 | 1.12065 | 87.279054 | 26.404778 | 4.270471 | -1.041121 | 0 | -3.633258 | 2.586601 | -16.372941 | 0.703704 | 55 | 10 | 24 | 0 | 1 | 1 | 0 | 2 | 2 | 19 | 9 | 28 | 23 | 0 | 1 | 1 | 3 | 0.245 | 191.2401 | 0 | 2 | 2 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
|
3,604 | 9.426742 | 9.426742 | 0.306745 | 0.306745 | 0.820055 | 270.372 | 248.196 | 270.16198 | 106 | 0 | 0.115095 | -0.507967 | 0.507967 | 0.115095 | 0.65 | 0.95 | 1.2 | 16.256447 | 9.781835 | 2.214384 | -2.260821 | 2.381787 | -2.097316 | 5.339552 | 0.469856 | 2.47019 | 2.31632 | 476.84961 | 14.535169 | 12.082143 | 12.082143 | 9.651397 | 7.231342 | 7.231342 | 5.212547 | 5.212547 | 4.007836 | 4.007836 | 2.948087 | 2.948087 | -1.96 | 36,558.819123 | 14.449134 | 6.465414 | 3.131273 | 120.266618 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38.112943 | 60.069827 | 0 | 0 | 10.213055 | 0 | 0 | 0 | 0 | 38.52493 | 0 | 59.65784 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 10.213055 | 0 | 0 | 49.651833 | 48.530937 | 0 | 0 | 0 | 40.46 | 0 | 10.213055 | 0 | 0 | 23.334836 | 12.841643 | 11.126903 | 24.265468 | 24.265468 | 13.847474 | 0 | 0 | 0 | 0 | 18.853483 | 2.509676 | 1.456348 | 15.032171 | 2.091584 | 4.390071 | 0 | 0.333333 | 20 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 2 | 2 | 5 | 0 | 0 | 0 | 2 | 4.7852 | 82.2776 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O
|
3,605 | 6.609861 | 6.609861 | 0.065133 | -0.065133 | 0.558611 | 339.612 | 294.252 | 339.361348 | 144 | 0 | 0.050746 | -0.323172 | 0.323172 | 0.050746 | 0.833333 | 1.25 | 1.583333 | 15.354939 | 9.936259 | 2.325688 | -2.459344 | 2.219803 | -2.630555 | 4.911189 | 0.018172 | 2.533121 | 2.579794 | 288.205718 | 18.001789 | 17.318866 | 17.318866 | 11.434513 | 10.671065 | 10.671065 | 8.651473 | 8.651473 | 5.68897 | 5.68897 | 4.263969 | 4.263969 | -0.12 | 139,395.090139 | 21.921876 | 11.486721 | 8.310392 | 151.89182 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 9.799819 | 0 | 0 | 0 | 66.219879 | 31.601193 | 31.717951 | 6.668691 | 0 | 0 | 0 | 9.799819 | 17.56948 | 91.524184 | 32.847717 | 0 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 48.186462 | 0 | 11.835812 | 85.985259 | 0 | 0 | 0 | 0 | 32.5 | 0 | 0 | 0 | 5.538925 | 0 | 31.594016 | 64.456086 | 0 | 0 | 44.418505 | 5.733667 | 0 | 0 | 5.277515 | 0 | 6.544727 | 1.671784 | 0 | 10.699324 | 17.223316 | 0 | 1 | 24 | 2 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 3 | 12 | 0 | 1 | 1 | 1 | 4.7117 | 107.2174 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
|
3,606 | 12.170578 | 12.170578 | 0.431111 | -1.205278 | 0.549238 | 236.271 | 220.143 | 236.116092 | 92 | 0 | 0.330037 | -0.276371 | 0.330037 | 0.276371 | 1.294118 | 2 | 2.588235 | 16.203408 | 9.740601 | 2.509198 | -2.373715 | 2.37157 | -2.618412 | 6.20108 | -0.146403 | 2.348578 | 2.400121 | 427.466678 | 12.629392 | 10.077736 | 10.077736 | 7.975086 | 5.807276 | 5.807276 | 4.723591 | 4.723591 | 3.644794 | 3.644794 | 2.406177 | 2.406177 | -1.65 | 6,970.578619 | 11.824333 | 3.979775 | 1.656445 | 99.846611 | 0 | 5.41499 | 0 | 11.814359 | 0 | 6.031115 | 19.805773 | 4.794537 | 0 | 0 | 6.07602 | 38.180128 | 7.047672 | 0 | 14.383612 | 17.845474 | 0 | 10.216698 | 5.41499 | 32.607024 | 7.047672 | 11.649125 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 29.793056 | 9.589074 | 5.41499 | 32.607024 | 11.649125 | 0 | 0 | 0 | 66.48 | 23.260464 | 14.383612 | 0 | 0 | 0 | 36.156301 | 7.047672 | 6.923737 | 6.07602 | 5.316789 | 0 | 0 | 0 | 36.454126 | 2.233741 | -0.366759 | -0.932269 | -0.644551 | 5.675847 | 1.601944 | 1.394586 | 0.583333 | 17 | 1 | 5 | 1 | 1 | 2 | 0 | 0 | 0 | 3 | 1 | 5 | 1 | 0 | 1 | 1 | 2 | 1.2013 | 60.9667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2
|
3,607 | 10.081306 | 10.081306 | 0.205964 | -0.747573 | 0.181442 | 420.506 | 388.25 | 420.226037 | 166 | 0 | 0.157261 | -0.50426 | 0.50426 | 0.157261 | 0.566667 | 0.966667 | 1.333333 | 16.307962 | 10.086845 | 2.10372 | -2.133684 | 2.280111 | -2.229444 | 5.415472 | 0.173163 | 2.725476 | 1.477179 | 720.718229 | 21.932511 | 16.958938 | 16.958938 | 14.379918 | 10.194953 | 10.194953 | 7.350361 | 7.350361 | 4.900968 | 4.900968 | 3.062278 | 3.062278 | -2.52 | 3,750,072.165817 | 23.755967 | 12.238203 | 7.717785 | 176.003045 | 41.272742 | 0 | 22.998047 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.974377 | 61.323527 | 13.089513 | 12.207933 | 30.639164 | 0 | 0 | 10.633577 | 0 | 37.891219 | 26.179026 | 47.525105 | 0 | 22.998047 | 10.633577 | 0 | 22.998047 | 0 | 56.81819 | 0 | 0 | 49.018122 | 36.398202 | 0 | 0 | 0 | 145.44 | 12.207933 | 30.639164 | 0 | 22.998047 | 24.216416 | 38.772799 | 24.265468 | 12.132734 | 0 | 10.633577 | 0 | 0 | 0 | 0 | 64.046516 | 1.099219 | -0.895463 | 8.585733 | 2.536837 | 2.293825 | 0 | 0.454545 | 30 | 8 | 8 | 0 | 0 | 0 | 2 | 0 | 2 | 8 | 8 | 8 | 13 | 0 | 0 | 0 | 2 | 2.0156 | 113.6702 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 |
C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O
|
3,608 | 9.487875 | 9.487875 | 0.124822 | 0.124822 | 0.706408 | 194.274 | 176.13 | 194.13068 | 78 | 0 | 0.12195 | -0.507823 | 0.507823 | 0.12195 | 1.071429 | 1.857143 | 2.5 | 16.266636 | 10.053345 | 2.008382 | -2.039026 | 2.235769 | -1.860297 | 5.383574 | 0.444628 | 2.151518 | 2.424494 | 281.65026 | 10.388905 | 8.662012 | 8.662012 | 6.736382 | 5.245908 | 5.245908 | 3.623675 | 3.623675 | 2.36855 | 2.36855 | 1.505871 | 1.505871 | -1.18 | 1,417.850602 | 10.898003 | 5.529159 | 3.285752 | 85.209523 | 10.213055 | 11.499024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.252569 | 24.471462 | 6.066367 | 0 | 10.213055 | 0 | 0 | 0 | 0 | 39.027845 | 0 | 23.762553 | 0 | 11.499024 | 0 | 0 | 11.499024 | 0 | 10.213055 | 6.420822 | 0 | 38.170475 | 18.199101 | 0 | 0 | 0 | 40.46 | 0 | 5.106527 | 0 | 11.499024 | 0 | 18.405095 | 25.328832 | 12.132734 | 0 | 6.923737 | 5.106527 | 0 | 0 | 0 | 18.575026 | 0.92954 | 0.334543 | 4.806191 | 5.676102 | 2.178598 | 0 | 0.5 | 14 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 5 | 0 | 0 | 0 | 1 | 3.2206 | 57.6176 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
CCCCCCC1=C(C=C(C=C1)O)O
|
3,609 | 11.094259 | 11.094259 | 0.192685 | -0.316019 | 0.687628 | 164.204 | 152.108 | 164.08373 | 64 | 0 | 0.219889 | -0.504122 | 0.504122 | 0.219889 | 1.333333 | 2 | 2.583333 | 16.26418 | 10.063931 | 1.987695 | -1.983806 | 2.112093 | -1.957701 | 5.248595 | 0.470729 | 2.147726 | 3.315915 | 328.919911 | 9.137828 | 7.242213 | 7.242213 | 5.609061 | 3.942474 | 3.942474 | 3.074313 | 3.074313 | 1.759649 | 1.759649 | 0.965048 | 0.965048 | -1.31 | 476.795182 | 8.783545 | 3.390937 | 1.844845 | 71.492473 | 5.106527 | 0 | 5.749512 | 5.42879 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 25.980209 | 23.614092 | 0 | 0 | 5.106527 | 0 | 0 | 0 | 0 | 19.76538 | 0 | 40.052247 | 0 | 5.749512 | 5.42879 | 0 | 5.749512 | 0 | 5.106527 | 0 | 0 | 25.328832 | 29.060005 | 0 | 0 | 0 | 37.3 | 0 | 4.794537 | 0 | 11.178302 | 5.917906 | 5.563451 | 12.132734 | 6.066367 | 19.913841 | 0 | 5.106527 | 0 | 0 | 11.094259 | 9.072988 | 0.628704 | 0.117037 | 6.408796 | 0 | 4.01155 | 0 | 0.3 | 12 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 1.8758 | 48.4658 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C1=CC(=O)C(=CC=C1)O
|
3,610 | 14.0971 | 14.0971 | 0.00048 | -1.763666 | 0.029025 | 1,084.265 | 1,006.649 | 1,083.53828 | 422 | 0 | 0.325706 | -0.481162 | 0.481162 | 0.325706 | 0.573333 | 1 | 1.44 | 32.166367 | 9.983495 | 2.368158 | -2.291713 | 2.127069 | -2.611882 | 7.981024 | -0.143911 | 3.819581 | 3.427088 | 2,110.934571 | 57.111426 | 43.396318 | 44.212815 | 35.090548 | 24.392847 | 25.786694 | 19.075389 | 20.060987 | 11.125394 | 11.769345 | 7.256762 | 7.728167 | -6.88 | 1,437,582,115,962,376.8 | 66.13468 | 33.840105 | 25.757875 | 438.415368 | 80.038872 | 48.334727 | 0 | 53.164618 | 0 | 17.907916 | 52.739909 | 9.778516 | 11.761885 | 0 | 41.542423 | 74.832027 | 18.311593 | 31.631626 | 72.854028 | 82.834418 | 0 | 52.502266 | 34.954721 | 160.127207 | 18.553379 | 18.218092 | 0 | 0 | 59.735311 | 0 | 0 | 11.761885 | 169.290019 | 63.955268 | 17.753718 | 105.023746 | 12.524164 | 0 | 0 | 0 | 468.51 | 150.629472 | 72.854028 | 0 | 62.658352 | 12.11475 | 0 | 24.286049 | 47.798192 | 0 | 52.502266 | 17.201002 | 0 | 1.265389 | 163.681039 | 48.016847 | 17.637681 | -14.310162 | -13.607826 | 2.155676 | 10.161356 | 0 | 0.673913 | 75 | 18 | 28 | 0 | 0 | 0 | 0 | 1 | 1 | 16 | 15 | 29 | 37 | 0 | 0 | 0 | 1 | -3.3024 | 271.3179 | 3 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 3 | 3 | 12 | 9 | 0 | 0 | 0 | 1 | 9 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N
|
3,611 | 11.094263 | 11.094263 | 0.18756 | -0.462312 | 0.704082 | 246.218 | 236.138 | 246.052823 | 92 | 0 | 0.285663 | -0.50426 | 0.50426 | 0.285663 | 0.944444 | 1.722222 | 2.388889 | 16.471695 | 10.153232 | 1.99382 | -1.983231 | 2.252939 | -1.950099 | 5.68316 | 0.3188 | 2.294386 | 2.293095 | 654.671447 | 13.120956 | 9.199589 | 9.199589 | 8.541714 | 5.086611 | 5.086611 | 3.615198 | 3.615198 | 2.212192 | 2.212192 | 1.387868 | 1.387868 | -2.69 | 10,854.740142 | 11.78546 | 4.66564 | 2.704274 | 101.877819 | 19.736733 | 5.760247 | 16.927814 | 0 | 5.946308 | 0 | 4.794537 | 0 | 0 | 0 | 12.142387 | 23.772206 | 6.066367 | 6.066367 | 19.736733 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 51.878862 | 0 | 17.445331 | 5.42879 | 0 | 17.445331 | 0 | 15.319582 | 0 | 0 | 11.323699 | 39.543523 | 0 | 12.15204 | 0 | 90.9 | 5.946308 | 9.901065 | 0 | 22.688061 | 5.563451 | 6.066367 | 24.275121 | 12.142387 | 0 | 0 | 14.630206 | 4.890635 | 0 | 11.094263 | 27.520932 | 0.239116 | -0.727947 | 6.451439 | 3.031562 | 0 | 0 | 0 | 18 | 3 | 5 | 0 | 0 | 0 | 1 | 1 | 2 | 5 | 3 | 5 | 2 | 0 | 0 | 0 | 2 | 1.927 | 65.3424 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=C(C=C1C=CC2=CC(=O)C=C(O2)O)O)O
|
3,612 | 5.320539 | 5.320539 | 0.677593 | 0.677593 | 0.600533 | 125.175 | 114.087 | 125.095297 | 50 | 0 | 0.094627 | -0.340273 | 0.340273 | 0.094627 | 1.777778 | 2.555556 | 3 | 14.999405 | 10.334839 | 1.911263 | -1.862668 | 1.918273 | -2.019701 | 4.954834 | 0.906467 | 2.16588 | 2.613882 | 180.183583 | 6.690234 | 5.540692 | 5.540692 | 4.325699 | 2.995894 | 2.995894 | 2.069151 | 2.069151 | 1.15883 | 1.15883 | 0.743936 | 0.743936 | -0.83 | 147.279818 | 6.292399 | 2.63905 | 1.536009 | 54.5049 | 10.300767 | 0 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 6.544756 | 19.665337 | 12.021248 | 0 | 0 | 0 | 9.551078 | 12.781339 | 6.420822 | 6.544756 | 18.218092 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 16.095835 | 13.468494 | 0 | 5.693928 | 12.524164 | 0 | 0 | 0 | 43.84 | 0 | 0 | 0 | 0 | 6.544756 | 12.11475 | 0 | 6.32732 | 17.811615 | 4.983979 | 5.733667 | 1.92162 | 0 | 4.088472 | 0 | 6.389983 | 0 | 0 | 4.637593 | 0.677593 | 1.951406 | 0.5 | 9 | 2 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 1 | 3 | 2 | 0 | 0 | 0 | 1 | -0.0787 | 35.9664 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C=C(N=C1)CCN
|
3,613 | 5.535833 | 5.535833 | 0.21338 | 0.21338 | 0.596905 | 125.175 | 114.087 | 125.095297 | 50 | 0 | 0.092127 | -0.34845 | 0.34845 | 0.092127 | 1.888889 | 2.666667 | 3.111111 | 14.857326 | 10.197767 | 1.956659 | -1.986884 | 1.932928 | -2.172596 | 4.953598 | 0.725282 | 2.152015 | 2.477964 | 154.820718 | 6.690234 | 5.463721 | 5.463721 | 4.287694 | 3.016233 | 3.016233 | 2.258254 | 2.258254 | 1.096742 | 1.096742 | 0.743198 | 0.743198 | -0.83 | 144.184975 | 6.292399 | 2.63905 | 1.852927 | 54.294929 | 10.717646 | 0 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 6.923737 | 24.353434 | 6.32732 | 0 | 0 | 0 | 9.967957 | 5.733667 | 19.3864 | 0 | 18.218092 | 0 | 0 | 5.733667 | 0 | 0 | 0 | 16.009798 | 6.420822 | 0 | 12.617665 | 12.524164 | 0 | 0 | 0 | 54.7 | 0 | 0 | 0 | 6.041841 | 0 | 12.11475 | 0 | 12.524164 | 6.923737 | 9.967957 | 5.733667 | 0 | 0 | 6.841481 | 0 | 6.637685 | 0 | 0.21338 | 4.334398 | 1.973056 | 0 | 0.5 | 9 | 3 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 1 | 0.2994 | 35.9411 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CC1=CN=CN1)N
|
3,614 | 10.4953 | 10.4953 | 0.030784 | 0.030784 | 0.597676 | 200.282 | 180.122 | 200.152478 | 82 | 0 | 0.216372 | -0.356347 | 0.356347 | 0.216372 | 0.785714 | 1.142857 | 1.428571 | 16.149954 | 10.167216 | 1.928022 | -2.026296 | 1.96962 | -2.213474 | 5.724963 | -0.119393 | 2.082983 | 2.989544 | 160.960812 | 10.811555 | 9.059137 | 9.059137 | 6.625898 | 5.115355 | 5.115355 | 3.380139 | 3.380139 | 1.851444 | 1.851444 | 1.132392 | 1.132392 | -1.06 | 926.927568 | 12.94 | 8.534349 | 10.94 | 85.446499 | 10.633577 | 0 | 0 | 11.814359 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 12.841643 | 12.841643 | 26.936987 | 0 | 9.589074 | 11.814359 | 0 | 10.633577 | 0 | 39.530761 | 13.089513 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 24.903872 | 9.589074 | 0 | 39.530761 | 0 | 0 | 0 | 0 | 58.2 | 0 | 9.589074 | 0 | 11.814359 | 0 | 38.772799 | 13.847474 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 20.990599 | 5.491948 | 0 | 0.061567 | 0 | 4.221262 | 4.567956 | 0 | 0.8 | 14 | 2 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 7 | 0 | 0 | 0 | 0 | 0.819 | 55.8354 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 |
CC(=O)NCCCCCCNC(=O)C
|
3,615 | 12.509261 | 12.509261 | 0.007207 | -5.945951 | 0.044709 | 906.627 | 867.315 | 906.121085 | 328 | 0 | 0.273962 | -0.789862 | 0.789862 | 0.273962 | 1.034483 | 1.689655 | 2.327586 | 32.166581 | 9.868617 | 2.472583 | -2.358712 | 2.56281 | -2.463376 | 8.131799 | -0.346677 | 3.633902 | 1.466841 | 1,947.902203 | 43.854796 | 30.596262 | 34.09604 | 26.618047 | 16.516894 | 21.884273 | 13.426243 | 18.642203 | 7.790535 | 11.677354 | 5.007658 | 8.588336 | -3.01 | 629,992,248,087.4276 | 49.352944 | 20.033762 | 15.225783 | 331.993281 | 84.034691 | 36.259886 | 22.808218 | 11.814359 | 15.645394 | 0 | 28.080808 | 19.262567 | 0 | 0 | 25.609359 | 6.923737 | 49.489127 | 32.964832 | 95.491785 | 75.110659 | 0 | 30.152612 | 5.41499 | 76.278494 | 37.789798 | 12.65464 | 0 | 0 | 41.047418 | 5.817863 | 0 | 35.229976 | 119.810606 | 55.492029 | 5.41499 | 46.261578 | 12.65464 | 0 | 11.163878 | 0 | 435.31 | 114.082248 | 72.87305 | 0 | 42.244929 | 0 | 49.754836 | 0 | 0 | 0 | 43.467386 | 10.47053 | 60.33985 | 0.739144 | 106.507586 | 45.984122 | 2.16944 | -3.206866 | 0 | -9.078888 | 0.813409 | -17.684462 | 0.666667 | 58 | 7 | 27 | 0 | 1 | 1 | 0 | 2 | 2 | 26 | 6 | 31 | 23 | 0 | 1 | 1 | 3 | -5.5822 | 183.0877 | 1 | 3 | 2 | 1 | 0 | 4 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 4 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)[O-])O)O
|
3,616 | 13.222285 | 13.222285 | 0.051498 | -3.945384 | 0.735554 | 393.464 | 374.312 | 393.103479 | 142 | 0 | 0.321883 | -0.48004 | 0.48004 | 0.321883 | 0.821429 | 1.392857 | 2.035714 | 32.233428 | 9.958928 | 2.390602 | -2.330163 | 2.299529 | -2.47995 | 7.887647 | -0.141408 | 2.731729 | 1.695537 | 1,108.788405 | 19.725404 | 15.024538 | 15.841034 | 13.464364 | 8.935621 | 10.375684 | 6.767536 | 8.65809 | 5.058546 | 6.92747 | 3.547419 | 5.107004 | -2.96 | 2,819,712.362087 | 18.405484 | 7.220612 | 3.322392 | 163.475894 | 5.106527 | 6.041841 | 0 | 10.023291 | 0 | 5.969305 | 4.794537 | 8.417797 | 4.305216 | 0 | 66.730038 | 34.38654 | 12.965578 | 4.895483 | 18.318862 | 15.992596 | 0 | 4.305216 | 0 | 23.902902 | 0 | 89.989675 | 0 | 11.126903 | 0 | 0 | 0 | 0 | 29.840686 | 27.783406 | 0 | 11.126903 | 83.758255 | 0 | 11.126903 | 0 | 74.68 | 22.034437 | 18.318862 | 0 | 17.861062 | 0 | 26.559022 | 12.132734 | 12.132734 | 54.597304 | 0 | 0 | 27.53702 | 0 | 11.880763 | 9.631155 | 3.602168 | -1.13983 | 22.473051 | 0.159559 | 0.051498 | -3.945384 | 0.136364 | 28 | 1 | 5 | 0 | 1 | 1 | 3 | 0 | 3 | 3 | 1 | 6 | 4 | 0 | 0 | 0 | 4 | 3.5538 | 106.1766 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O
|
3,617 | 13.59607 | 13.59607 | 0.374848 | -4.26973 | 0.215063 | 454.368 | 431.184 | 454.102884 | 168 | 0 | 0.369163 | -0.438606 | 0.438606 | 0.369163 | 0.774194 | 1.290323 | 1.83871 | 31.191545 | 10.078986 | 2.398065 | -2.264384 | 2.613258 | -2.163274 | 7.535975 | -0.1589 | 2.697585 | 2.382957 | 949.341821 | 22.85516 | 17.269819 | 18.164246 | 14.709033 | 9.102479 | 10.714322 | 6.184959 | 8.250043 | 3.823665 | 5.775903 | 2.451197 | 3.96496 | -2.78 | 4,690,005.616613 | 24.4891 | 11.568295 | 7.764729 | 178.391267 | 18.947452 | 0 | 12.637997 | 13.585885 | 0 | 25.503678 | 27.996154 | 0 | 0 | 0 | 36.398202 | 22.402267 | 20.771212 | 0 | 46.943606 | 36.276127 | 0 | 0 | 0 | 26.616266 | 20.378827 | 48.028021 | 0 | 0 | 0 | 0 | 0 | 7.595762 | 38.286743 | 46.943606 | 0 | 32.179718 | 42.464569 | 0 | 10.772448 | 0 | 123.66 | 51.72756 | 18.94866 | 0 | 0 | 5.563451 | 24.619923 | 6.923737 | 18.199101 | 24.265468 | 0 | 27.994946 | 43.812554 | 0 | 33.282324 | 1.730638 | 0.374848 | -3.346691 | 12.534639 | 0 | 1.520307 | -4.26973 | 0.35 | 31 | 0 | 10 | 0 | 0 | 0 | 2 | 0 | 2 | 10 | 0 | 11 | 11 | 0 | 0 | 0 | 2 | 3.6431 | 107.4495 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCOC(C1=CC2=CC=CC=C2C=C1)P(=O)(OCOC(=O)C)OCOC(=O)C
|
3,618 | 10.289815 | 10.289815 | 0.18287 | -1.149907 | 0.459811 | 137.138 | 130.082 | 137.047678 | 52 | 0 | 0.22749 | -0.539439 | 0.539439 | 0.22749 | 1.6 | 2.3 | 2.7 | 16.366578 | 10.334515 | 2.024155 | -1.967642 | 1.856784 | -2.403842 | 5.809039 | -0.675563 | 1.878745 | 3.152941 | 257.537949 | 7.560478 | 5.573111 | 5.573111 | 4.715214 | 2.875943 | 2.875943 | 1.984241 | 1.984241 | 1.264005 | 1.264005 | 0.735394 | 0.735394 | -1.38 | 182.238219 | 6.736009 | 2.473197 | 1.127136 | 58.546663 | 9.901065 | 13.016977 | 6.196844 | 5.693928 | 0 | 0 | 0 | 0 | 4.5671 | 0 | 0 | 6.066367 | 12.132734 | 0 | 14.468164 | 5.969305 | 0 | 0 | 7.047672 | 0 | 0 | 30.089873 | 0 | 0 | 9.673627 | 0 | 0 | 0 | 5.969305 | 7.047672 | 0 | 10.488465 | 24.395945 | 0 | 0 | 0 | 44.01 | 5.969305 | 9.901065 | 0 | 5.693928 | 0 | 0 | 10.633467 | 25.37725 | 0 | 0 | 0 | 1.49537 | 0 | 10.289815 | 10.289815 | 0.18287 | -1.149907 | 4.90963 | 1.65787 | 0 | 1.65787 | 0.142857 | 10 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 3 | 1 | 0 | 0 | 0 | 1 | -1.1254 | 31.9485 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+]1=CC=CC=C1C(=O)[O-]
|
3,619 | 10.400926 | 10.400926 | 0.293981 | -0.899907 | 0.563406 | 138.146 | 130.082 | 138.054955 | 52 | 0 | 0.400727 | -0.473265 | 0.473265 | 0.400727 | 1.6 | 2.3 | 2.7 | 16.366578 | 10.334515 | 2.114058 | -1.895497 | 1.87725 | -2.346837 | 5.829343 | -0.673584 | 1.878745 | 3.152941 | 257.537949 | 7.560478 | 5.612077 | 5.612077 | 4.715214 | 2.895425 | 2.895425 | 2.001936 | 2.001936 | 1.273985 | 1.273985 | 0.745513 | 0.745513 | -1.38 | 182.238219 | 6.736009 | 2.473197 | 1.127136 | 58.546663 | 5.106527 | 7.047672 | 6.196844 | 0 | 5.693928 | 5.969305 | 0 | 4.794537 | 4.5671 | 0 | 0 | 6.066367 | 12.132734 | 0 | 14.468164 | 5.969305 | 0 | 0 | 7.047672 | 0 | 0 | 30.089873 | 0 | 0 | 4.5671 | 0 | 0 | 0 | 11.075833 | 7.047672 | 0 | 10.488465 | 24.395945 | 0 | 0 | 0 | 41.18 | 5.969305 | 4.794537 | 0 | 0 | 5.693928 | 0 | 0 | 36.010716 | 0 | 0 | 5.106527 | 1.55787 | 0 | 10.400926 | 8.544815 | 0.293981 | -0.899907 | 5.039907 | 1.69787 | 0 | 1.69787 | 0.142857 | 10 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 3 | 1 | 0 | 0 | 0 | 1 | 0.2093 | 34.5773 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+]1=CC=CC=C1C(=O)O
|
3,620 | 12.12947 | 12.12947 | 0.042118 | -1.172889 | 0.684255 | 290.383 | 266.191 | 290.17507 | 114 | 0 | 0.339432 | -0.459699 | 0.459699 | 0.339432 | 1.190476 | 1.761905 | 2.333333 | 16.555777 | 9.974521 | 2.4961 | -2.434483 | 2.403055 | -2.558268 | 5.759202 | -0.930954 | 2.669932 | 1.618018 | 498.026323 | 15.035169 | 12.735503 | 12.735503 | 9.9812 | 7.750498 | 7.750498 | 6.857597 | 6.857597 | 5.406671 | 5.406671 | 3.926942 | 3.926942 | -1.39 | 68,499.787645 | 14.543228 | 5.427046 | 2.699687 | 125.47321 | 14.326421 | 6.103966 | 6.103966 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 30.331835 | 5.563451 | 25.683286 | 26.179026 | 19.120958 | 5.969305 | 0 | 0 | 0 | 49.974901 | 14.095344 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 47.841856 | 9.5314 | 0 | 37.350704 | 30.331835 | 0 | 0 | 0 | 46.53 | 12.073272 | 9.901065 | 0 | 6.103966 | 17.647133 | 17.324674 | 12.841643 | 12.132734 | 18.199101 | 14.095344 | 4.736863 | 6.633624 | 0 | 12.12947 | 10.091337 | 0.594808 | -0.51592 | 10.137053 | 3.042345 | 0 | 4.55395 | 0.588235 | 21 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 3 | 1 | 4 | 3 | 0 | 2 | 2 | 3 | 2.033 | 79.4342 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C
|
3,621 | 12.041141 | 12.041141 | 0.046702 | -1.172677 | 0.85588 | 275.348 | 254.18 | 275.152144 | 108 | 0 | 0.339426 | -0.460077 | 0.460077 | 0.339426 | 1.25 | 1.85 | 2.45 | 16.555707 | 10.00176 | 2.398959 | -2.355854 | 2.354224 | -2.433237 | 5.759297 | -0.162379 | 2.68808 | 1.597512 | 461.870146 | 14.11252 | 11.735503 | 11.735503 | 9.647867 | 7.303284 | 7.303284 | 5.893986 | 5.893986 | 4.676374 | 4.676374 | 3.457925 | 3.457925 | -1.39 | 51,912.204839 | 13.586547 | 5.541429 | 2.57968 | 118.898297 | 14.7433 | 6.103966 | 6.103966 | 0 | 0 | 5.969305 | 0 | 4.794537 | 0 | 0 | 30.331835 | 38.29441 | 12.083682 | 0 | 14.637928 | 5.969305 | 0 | 4.89991 | 0 | 49.974901 | 7.047672 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 41.211062 | 9.5314 | 0 | 37.350704 | 30.331835 | 0 | 0 | 0 | 49.77 | 12.073272 | 9.901065 | 0 | 6.103966 | 17.647133 | 12.841643 | 12.841643 | 12.132734 | 18.199101 | 11.947582 | 4.736863 | 5.521075 | 0 | 14.441895 | 10.034141 | 0.591111 | -0.523006 | 10.008724 | 2.940752 | 0 | 2.151975 | 0.5625 | 20 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 1 | 4 | 3 | 0 | 2 | 2 | 3 | 1.8884 | 75.0888 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O
|
3,622 | 6.101299 | 6.101299 | 0.77512 | 0.77512 | 0.331904 | 314.412 | 294.252 | 314.165174 | 118 | 0 | 0.220478 | -0.398707 | 0.398707 | 0.220478 | 0.75 | 1.416667 | 2.125 | 14.970267 | 9.979887 | 2.218265 | -2.118492 | 2.326727 | -2.360463 | 6.09627 | -0.655247 | 2.605137 | 2.274341 | 1,053.005916 | 16.681434 | 13.659874 | 13.659874 | 11.685872 | 8.18465 | 8.18465 | 6.040499 | 6.040499 | 4.534872 | 4.534872 | 3.494063 | 3.494063 | -3.07 | 449,292.422631 | 14.51772 | 5.532152 | 2.172238 | 140.691111 | 11.467335 | 6.544756 | 0 | 11.210629 | 0 | 0 | 0 | 0 | 4.5671 | 0 | 24.265468 | 43.32194 | 28.390815 | 10.772448 | 4.5671 | 33.050146 | 0 | 0 | 0 | 13.468494 | 11.467335 | 66.730038 | 0 | 11.257379 | 16.034435 | 11.374773 | 0 | 0 | 0 | 6.544756 | 0 | 6.923737 | 66.730038 | 0 | 32.932753 | 0 | 55.92 | 0 | 0 | 0 | 0 | 0 | 23.43623 | 27.416052 | 0 | 18.199101 | 60.021773 | 11.467335 | 2.322222 | 0 | 0 | 3.559079 | 17.229818 | 0 | 22.706221 | 0 | 3.015993 | 0 | 0.095238 | 24 | 4 | 3 | 0 | 0 | 0 | 3 | 1 | 4 | 2 | 2 | 3 | 2 | 0 | 0 | 0 | 4 | 4.1318 | 101.5838 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N
|
3,623 | 10.28869 | 10.28869 | 0.307901 | -0.958173 | 0.221283 | 189.239 | 172.103 | 189.134602 | 76 | 0 | 0.319967 | -0.480086 | 0.480086 | 0.319967 | 1.538462 | 2.153846 | 2.615385 | 16.367547 | 10.122528 | 2.090293 | -2.033007 | 1.985169 | -2.617301 | 5.724484 | -0.21718 | 2.022803 | 3.360052 | 188.931564 | 10.267585 | 7.57026 | 7.57026 | 6.036581 | 4.140051 | 4.140051 | 2.813571 | 2.813571 | 1.555334 | 1.555334 | 0.822193 | 0.822193 | -1.14 | 519.860388 | 11.86 | 6.38413 | 7.228324 | 76.799654 | 16.573862 | 6.041841 | 0 | 0 | 5.959555 | 5.969305 | 10.528205 | 4.992405 | 0 | 0 | 0 | 19.262465 | 6.544756 | 0 | 15.634732 | 11.92886 | 0 | 0 | 16.45974 | 25.304306 | 6.544756 | 0 | 0 | 0 | 17.201002 | 0 | 0 | 0 | 29.621984 | 4.794537 | 0 | 19.262465 | 4.992405 | 0 | 0 | 0 | 129.34 | 12.011146 | 4.794537 | 0 | 0 | 18.925133 | 12.841643 | 0 | 0 | 0 | 10.726072 | 16.573862 | 0 | 0 | 14.150053 | 8.4442 | 13.897262 | -0.650272 | -0.762891 | 2.003321 | 0.584992 | 0 | 0.714286 | 13 | 8 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 6 | 6 | 0 | 0 | 0 | 0 | -1.8748 | 48.8397 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
C(CCN=C([NH3+])N)CC(C(=O)O)N
|
3,624 | 10.27869 | 10.27869 | 0.057901 | -0.970518 | 0.237357 | 188.231 | 172.103 | 188.127326 | 76 | 0 | 0.319967 | -0.480086 | 0.480086 | 0.319967 | 1.384615 | 2 | 2.461538 | 16.367547 | 10.122528 | 2.089588 | -2.035654 | 1.985751 | -2.293527 | 5.751571 | -0.138216 | 2.022803 | 3.360052 | 188.931564 | 10.267585 | 7.440504 | 7.440504 | 6.036581 | 4.075173 | 4.075173 | 2.747099 | 2.747099 | 1.534817 | 1.534817 | 0.807686 | 0.807686 | -1.3 | 519.860388 | 11.7 | 6.241943 | 7.073832 | 76.799654 | 22.30753 | 6.041841 | 5.959555 | 0 | 0 | 5.969305 | 9.786942 | 0 | 0 | 0 | 0 | 19.262465 | 6.544756 | 0 | 9.901065 | 11.92886 | 0 | 0 | 22.193407 | 25.304306 | 6.544756 | 0 | 0 | 0 | 17.201002 | 0 | 0 | 0 | 29.621984 | 4.794537 | 0 | 19.262465 | 4.992405 | 0 | 0 | 0 | 127.72 | 12.011146 | 4.794537 | 0 | 5.959555 | 19.3864 | 6.420822 | 0 | 0 | 0 | 4.992405 | 22.30753 | 0 | 0 | 14.028942 | 8.4342 | 15.45703 | -0.912618 | -0.778516 | 1.915135 | 0.522492 | 0 | 0.714286 | 13 | 7 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 4 | 6 | 6 | 0 | 0 | 0 | 0 | -1.158 | 50.139 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
C(CCN=C(N)N)CC(C(=O)O)N
|
3,625 | 6.073104 | 6.073104 | 0.310154 | 0.310154 | 0.842464 | 314.86 | 291.676 | 314.154976 | 116 | 0 | 0.060177 | -0.305048 | 0.305048 | 0.060177 | 0.818182 | 1.5 | 2.227273 | 35.495691 | 9.966071 | 2.234953 | -2.312452 | 2.297627 | -2.328898 | 6.300892 | 0.2312 | 2.756197 | 1.936028 | 582.143995 | 15.363597 | 13.081428 | 13.837357 | 10.737183 | 7.968707 | 8.346671 | 6.057569 | 6.494005 | 4.420297 | 4.672274 | 3.21917 | 3.345158 | -1.35 | 153,509.135845 | 15.542066 | 7.27544 | 3.695574 | 137.860195 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 54.065509 | 43.272887 | 24.656903 | 6.041841 | 0 | 11.60094 | 0 | 9.799819 | 0 | 12.462662 | 33.226698 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 43.026517 | 0 | 0 | 23.589565 | 54.597304 | 5.022633 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 6.041841 | 24.656903 | 24.092481 | 0 | 12.132734 | 59.312061 | 11.60094 | 0 | 6.073104 | 5.019828 | 0.797372 | 2.675489 | 0 | 19.422796 | 1.215698 | 4.528537 | 2.211621 | 0.368421 | 22 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 3 | 3 | 0 | 1 | 1 | 3 | 4.0669 | 93.424 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
|
3,626 | 13.755328 | 13.755328 | 0.06857 | -2.120281 | 0.447625 | 545.629 | 506.317 | 545.262482 | 214 | 0 | 0.338979 | -0.49739 | 0.49739 | 0.338979 | 1.128205 | 1.871795 | 2.564103 | 16.697134 | 9.773171 | 2.586333 | -2.393946 | 2.553748 | -2.49161 | 5.856338 | -0.178291 | 3.563279 | 1.502004 | 1,158.147721 | 28.001425 | 23.157198 | 23.157198 | 18.493097 | 13.664424 | 13.664424 | 11.741005 | 11.741005 | 8.62157 | 8.62157 | 6.706437 | 6.706437 | -2.82 | 497,611,991.742931 | 27.735779 | 10.296289 | 5.095829 | 228.351216 | 33.89737 | 5.759165 | 23.204041 | 6.792942 | 0 | 11.938611 | 9.694447 | 4.794537 | 0 | 0 | 0 | 88.252818 | 6.544756 | 37.698299 | 43.486444 | 11.938611 | 0 | 4.89991 | 0 | 87.556125 | 34.10205 | 35.094822 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 83.998619 | 30.220485 | 0 | 69.417213 | 23.967919 | 0 | 0 | 0 | 123.99 | 41.204425 | 19.802129 | 0 | 19.13167 | 30.099832 | 43.478881 | 7.109798 | 20.957272 | 12.132734 | 10.97593 | 23.684315 | 28.09674 | 0 | 28.423072 | 21.635028 | -1.42442 | -0.064489 | 4.004563 | 3.941657 | 5.210145 | 2.761037 | 0.655172 | 39 | 2 | 10 | 1 | 3 | 4 | 1 | 0 | 1 | 10 | 2 | 10 | 9 | 0 | 1 | 1 | 5 | 2.5807 | 139.2516 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 2 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
|
3,627 | 12.332962 | 12.332962 | 0.004933 | -6.129842 | 0.087366 | 764.328 | 740.136 | 764.027136 | 264 | 0 | 0.489555 | -0.387419 | 0.489555 | 0.387419 | 0.9375 | 1.583333 | 2.270833 | 31.31245 | 10.128388 | 2.482477 | -2.210171 | 2.711247 | -2.33239 | 7.692743 | -0.050281 | 3.501003 | 1.147437 | 2,007.139899 | 35.233476 | 23.386271 | 26.96398 | 22.247151 | 12.636275 | 18.618055 | 9.500008 | 15.724444 | 6.067365 | 11.950825 | 4.132309 | 9.061472 | -3.06 | 15,983,358,712.10968 | 36.226405 | 13.337159 | 8.379545 | 264.527013 | 56.291666 | 35.973783 | 23.380327 | 5.948339 | 0 | 36.850055 | 18.409131 | 38.204533 | 17.915873 | 0 | 0 | 0 | 0 | 31.797525 | 74.763146 | 71.437803 | 0 | 29.486992 | 4.992405 | 24.5398 | 36.542644 | 23.008444 | 0 | 0 | 22.34339 | 23.271451 | 0 | 31.290788 | 103.055798 | 44.976445 | 0 | 6.227901 | 22.441582 | 0 | 11.163878 | 0 | 410.82 | 74.60362 | 52.841432 | 0 | 46.69177 | 0 | 12.65464 | 4.5671 | 0 | 0 | 57.208474 | 16.204198 | 76.221081 | 0 | 72.67276 | 23.484311 | 10.091474 | -0.14794 | 0 | -4.195511 | -2.170182 | -23.567104 | 0.411765 | 48 | 12 | 27 | 0 | 2 | 2 | 0 | 3 | 3 | 22 | 10 | 31 | 13 | 0 | 1 | 1 | 5 | -1.624 | 154.974 | 0 | 2 | 2 | 2 | 0 | 6 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 6 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(=NC2=C(N1)NC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O
|
3,628 | 11.469866 | 11.469866 | 0.020926 | -0.366204 | 0.686391 | 244.338 | 224.178 | 244.157563 | 96 | 0 | 0.24763 | -0.325849 | 0.325849 | 0.24763 | 1.5 | 2.277778 | 3 | 16.137703 | 9.59662 | 2.458335 | -2.482432 | 2.496112 | -2.504075 | 5.441474 | 0.231436 | 2.264849 | 2.233265 | 572.101488 | 12.913849 | 10.99367 | 10.99367 | 8.541861 | 6.725634 | 6.725634 | 5.876228 | 5.876228 | 4.55501 | 4.55501 | 4.022441 | 4.022441 | -1.35 | 12,923.229156 | 11.724255 | 3.820676 | 1.5006 | 107.10062 | 10.717646 | 0 | 0 | 5.559267 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 12.999757 | 55.224937 | 11.760295 | 5.538925 | 0 | 0 | 0 | 4.983979 | 17.56948 | 38.648865 | 0 | 45.393042 | 0 | 0 | 11.292934 | 0 | 0 | 0 | 4.983979 | 11.959747 | 11.835812 | 37.946497 | 28.576396 | 0 | 0 | 0 | 58.88 | 0 | 4.794537 | 0 | 11.098192 | 11.835812 | 24.099023 | 11.993926 | 6.066367 | 6.066367 | 24.907473 | 5.733667 | 0 | 0 | 14.448122 | 0 | 9.862432 | 1.137109 | 3.520088 | 5.260095 | 4.355487 | 0 | 0.533333 | 18 | 3 | 3 | 2 | 0 | 2 | 0 | 1 | 1 | 2 | 2 | 3 | 0 | 1 | 0 | 1 | 3 | 2.0774 | 72.2771 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC=C1C2CC(CC1(C3=C(C2)NC(=O)C=C3)N)C
|
3,629 | 11.591792 | 11.591792 | 0.030726 | 0.030726 | 0.698158 | 256.349 | 236.189 | 256.157563 | 100 | 0 | 0.247629 | -0.325861 | 0.325861 | 0.247629 | 1.368421 | 2.263158 | 3.157895 | 16.137708 | 9.569509 | 2.508222 | -2.54244 | 2.521135 | -2.584821 | 5.392244 | 0.088283 | 2.370518 | 1.953116 | 615.420103 | 13.035169 | 11.330534 | 11.330534 | 9.188307 | 7.339535 | 7.339535 | 6.419438 | 6.419438 | 5.259462 | 5.259462 | 4.687741 | 4.687741 | -1.35 | 33,938.700849 | 11.474482 | 3.825397 | 1.509815 | 112.669702 | 10.300767 | 0 | 0 | 5.559267 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 11.649125 | 62.617411 | 11.760295 | 5.538925 | 0 | 0 | 0 | 10.300767 | 11.835812 | 38.145949 | 6.544756 | 45.393042 | 0 | 0 | 10.876055 | 0 | 0 | 0 | 11.528735 | 11.959747 | 11.835812 | 37.443582 | 28.576396 | 0 | 0 | 0 | 44.89 | 0 | 4.794537 | 0 | 11.098192 | 11.835812 | 25.080328 | 23.978199 | 6.066367 | 0 | 29.366891 | 0 | 0 | 0 | 14.665992 | 3.809089 | 4.113504 | 1.287456 | 3.75319 | 7.113827 | 3.340275 | 0 | 0.5625 | 19 | 2 | 3 | 2 | 1 | 3 | 0 | 1 | 1 | 2 | 2 | 3 | 0 | 0 | 1 | 1 | 4 | 2.0921 | 75.0354 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
|
3,630 | 6.509708 | 6.509708 | 0.54748 | 0.54748 | 0.763869 | 298.817 | 279.665 | 298.123676 | 108 | 0 | 0.074055 | -0.397893 | 0.397893 | 0.074055 | 1.333333 | 2.190476 | 3 | 35.495691 | 9.703232 | 2.327078 | -2.354699 | 2.466074 | -2.241305 | 6.309067 | 0.429024 | 2.455851 | 1.91733 | 763.392645 | 14.560113 | 12.195057 | 12.950986 | 10.152198 | 7.724349 | 8.102313 | 6.326741 | 6.763176 | 4.991603 | 5.2267 | 4.04975 | 4.216093 | -1.54 | 90,439.172481 | 13.145791 | 4.739032 | 2.044481 | 129.559086 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 30.173802 | 55.7182 | 27.353623 | 5.516701 | 0 | 28.191251 | 0 | 4.983979 | 5.917906 | 38.52493 | 5.733667 | 46.128239 | 0 | 0 | 5.733667 | 5.687386 | 0 | 11.60094 | 4.983979 | 6.420822 | 5.917906 | 43.361488 | 29.848226 | 5.022633 | 10.902925 | 0 | 38.91 | 0 | 0 | 0 | 0 | 11.835812 | 40.875409 | 17.678201 | 5.573105 | 18.199101 | 12.999757 | 22.318586 | 0 | 6.097572 | 4.877071 | 1.766408 | 12.438813 | 1.181493 | 5.828562 | 7.006721 | 2.247806 | 0 | 0.388889 | 21 | 2 | 2 | 2 | 0 | 2 | 1 | 1 | 2 | 2 | 1 | 3 | 1 | 0 | 0 | 0 | 4 | 4.8565 | 88.7084 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N
|
3,631 | 12.418077 | 12.418077 | 0.530385 | -2.376783 | 0.06857 | 846.786 | 792.354 | 846.311736 | 334 | 0 | 0.335291 | -0.479309 | 0.479309 | 0.335291 | 0.603448 | 1.137931 | 1.689655 | 16.717322 | 9.811098 | 2.564895 | -2.482467 | 2.367816 | -2.66407 | 5.741628 | -0.332107 | 3.143283 | 1.468919 | 1,408.430737 | 43.385658 | 31.56959 | 31.56959 | 27.150117 | 18.287095 | 18.287095 | 14.905317 | 14.905317 | 10.715425 | 10.715425 | 7.547187 | 7.547187 | -2.8 | 1,257,674,242,672.67 | 47.873114 | 20.173887 | 10.553522 | 329.465508 | 105.069947 | 42.224849 | 31.078013 | 11.814359 | 0 | 11.938611 | 9.589074 | 9.589074 | 0 | 0 | 0 | 6.923737 | 31.601193 | 70.036873 | 113.614518 | 23.75297 | 0 | 10.633577 | 17.753718 | 124.469655 | 39.641292 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 0 | 228.371033 | 52.336189 | 17.753718 | 20.771212 | 0 | 0 | 0 | 0 | 399.71 | 184.846423 | 80.456477 | 0 | 0 | 0 | 20.771212 | 0 | 0 | 0 | 10.633577 | 33.158041 | 38.60889 | 0 | 48.060881 | 129.51816 | -2.376783 | -8.528774 | -2.513037 | -24.362238 | -0.657099 | 0 | 0.878788 | 58 | 14 | 25 | 0 | 4 | 4 | 0 | 0 | 0 | 21 | 14 | 25 | 16 | 0 | 4 | 4 | 4 | -8.1012 | 181.373 | 2 | 10 | 9 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 4 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)NC1C(C(C(OC1COCC2C(OC(C(C2O)(C)O)OCC3C(C(OC(C3O)CO)O)NC(=O)C)C(=O)O)CO)O)COC4C(C(C(C(O4)C(=O)O)O)O)O
|
3,632 | 13.060932 | 13.060932 | 0.032397 | -0.064973 | 0.634507 | 356.491 | 332.299 | 356.155849 | 132 | 0 | 0.197464 | -0.391627 | 0.391627 | 0.197464 | 1.12 | 1.88 | 2.6 | 32.1335 | 10.087027 | 2.12947 | -2.1888 | 2.314708 | -2.283669 | 7.243611 | 0.283307 | 2.650241 | 2.069055 | 932.016513 | 17.81119 | 14.710559 | 15.527056 | 12.189402 | 8.736638 | 9.553134 | 6.01549 | 7.067689 | 4.618256 | 5.864602 | 3.116015 | 4.321634 | -1.95 | 573,681.80063 | 17.859638 | 7.953106 | 3.538581 | 151.26563 | 15.323226 | 0 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 11.336786 | 32.046576 | 36.852066 | 33.562963 | 11.993106 | 5.106527 | 37.19646 | 0 | 4.89991 | 0 | 20.454356 | 31.495814 | 52.184981 | 0 | 0 | 10.745579 | 5.687386 | 0 | 11.336786 | 36.185463 | 6.606882 | 0 | 19.410926 | 41.19274 | 0 | 20.172288 | 0 | 52.57 | 0 | 9.901065 | 0 | 12.035672 | 5.386224 | 52.215927 | 0 | 11.336786 | 36.398202 | 24.064173 | 0 | 1.827806 | 1.569142 | 15.40162 | 14.534159 | 1.688421 | 0 | 11.493794 | 0 | 7.985059 | 0 | 0.35 | 25 | 2 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 2 | 5 | 7 | 0 | 0 | 0 | 3 | 3.6607 | 107.8015 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O
|
3,633 | 13.087315 | 13.087315 | 0.037864 | -0.06248 | 0.463902 | 370.518 | 344.31 | 370.171499 | 138 | 0 | 0.197464 | -0.391627 | 0.391627 | 0.197464 | 1.115385 | 1.884615 | 2.615385 | 32.1335 | 10.085901 | 2.128231 | -2.180835 | 2.315357 | -2.251132 | 7.243612 | 0.28331 | 2.678403 | 1.955165 | 947.787612 | 18.518297 | 15.417666 | 16.234163 | 12.689402 | 9.236638 | 10.053134 | 6.369043 | 7.421242 | 4.841343 | 6.087689 | 3.293051 | 4.498671 | -1.95 | 938,983.938427 | 18.829617 | 8.623381 | 3.749051 | 157.630572 | 15.323226 | 0 | 5.42879 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 11.336786 | 32.046576 | 49.817644 | 27.018207 | 11.993106 | 5.106527 | 37.19646 | 0 | 4.89991 | 0 | 26.875178 | 31.495814 | 52.184981 | 0 | 0 | 10.745579 | 5.687386 | 0 | 11.336786 | 36.185463 | 6.606882 | 0 | 25.831748 | 41.19274 | 0 | 20.172288 | 0 | 52.57 | 0 | 9.901065 | 0 | 12.035672 | 5.386224 | 58.636749 | 0 | 11.336786 | 36.398202 | 24.064173 | 0 | 1.836413 | 1.573912 | 15.479435 | 14.583305 | 1.709432 | 0 | 11.524726 | 1.023934 | 8.268843 | 0 | 0.380952 | 26 | 2 | 4 | 0 | 0 | 0 | 2 | 1 | 3 | 5 | 2 | 5 | 8 | 0 | 0 | 0 | 3 | 4.0508 | 112.4185 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCN(CC)CCCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O
|
3,634 | 12.684246 | 12.684246 | 0.056029 | -0.594881 | 0.460215 | 360.474 | 330.234 | 360.216935 | 142 | 0 | 0.315556 | -0.461342 | 0.461342 | 0.315556 | 1.269231 | 1.923077 | 2.5 | 16.607576 | 9.939949 | 2.713388 | -2.479454 | 2.524751 | -2.6235 | 5.780776 | -0.955774 | 3.401278 | 1.424272 | 630.670979 | 18.31119 | 15.712666 | 15.712666 | 12.579865 | 9.947804 | 9.947804 | 8.300158 | 8.300158 | 6.789282 | 6.789282 | 5.231815 | 5.231815 | -1.43 | 1,595,784.241122 | 17.957703 | 6.948045 | 2.959216 | 155.040693 | 19.063284 | 36.313487 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 43.676394 | 11.984273 | 12.841643 | 20.19931 | 23.857821 | 5.969305 | 0 | 0 | 0 | 68.920511 | 20.19931 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 66.153755 | 14.268263 | 0 | 44.088381 | 30.331835 | 0 | 0 | 0 | 59.06 | 5.917906 | 9.901065 | 0 | 18.680154 | 24.291614 | 22.888126 | 19.3864 | 0 | 30.331835 | 13.971409 | 9.473726 | 12.854883 | 0 | 12.684246 | 9.701067 | 0.813451 | -0.898257 | 10.285094 | 4.83264 | 3.20004 | 2.360169 | 0.666667 | 26 | 1 | 5 | 0 | 3 | 3 | 1 | 0 | 1 | 4 | 1 | 5 | 7 | 0 | 3 | 3 | 4 | 2.233 | 97.5792 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C
|
3,635 | 5.263409 | 5.263409 | 0.604722 | 0.604722 | 0.480554 | 160.18 | 152.116 | 160.074896 | 60 | 0 | 0.170033 | -0.306454 | 0.306454 | 0.170033 | 1.25 | 2.083333 | 2.916667 | 15.292367 | 10.175665 | 1.980068 | -2.00747 | 2.169958 | -2.089187 | 5.90045 | 1.038676 | 2.168543 | 2.790967 | 393.684923 | 8.388905 | 6.358529 | 6.358529 | 5.915015 | 3.586506 | 3.586506 | 2.424764 | 2.424764 | 1.707185 | 1.707185 | 1.134527 | 1.134527 | -1.68 | 902.11385 | 6.995499 | 2.748812 | 0.980779 | 69.380706 | 5.425791 | 0 | 5.817863 | 0 | 0 | 0 | 0 | 5.84267 | 5.098682 | 5.098682 | 24.265468 | 0 | 10.772448 | 6.196844 | 0 | 16.590311 | 0 | 10.197364 | 5.84267 | 0 | 5.425791 | 30.462312 | 0 | 0 | 11.268462 | 5.817863 | 0 | 0 | 10.197364 | 0 | 0 | 0 | 30.462312 | 0 | 10.772448 | 0 | 63.83 | 0 | 0 | 0 | 0 | 5.817863 | 10.772448 | 0 | 6.196844 | 24.265468 | 15.623155 | 5.84267 | 0 | 0 | 0 | 9.640093 | 2.496343 | 5.868131 | 7.790897 | 1.704537 | 0 | 0 | 0 | 12 | 3 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 4 | 1 | 0 | 0 | 0 | 2 | 0.9154 | 47.3481 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C2C(=C1)C=NN=C2NN
|
3,636 | 9.990681 | 9.990681 | 0.281906 | -0.524769 | 0.685818 | 207.229 | 194.125 | 207.089543 | 80 | 0 | 0.230801 | -0.453585 | 0.453585 | 0.230801 | 1.333333 | 2.066667 | 2.866667 | 16.696758 | 9.975956 | 2.259806 | -2.302237 | 2.385679 | -2.312995 | 5.496041 | 0.01265 | 2.683681 | 2.096598 | 405.064662 | 10.413849 | 8.564295 | 8.564295 | 7.25402 | 5.062367 | 5.062367 | 4.00856 | 4.00856 | 3.063943 | 3.063943 | 2.113179 | 2.113179 | -1.26 | 5,297.586549 | 9.001526 | 3.115618 | 1.290886 | 88.025609 | 14.580253 | 6.227901 | 11.499024 | 6.792942 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 0 | 31.164679 | 12.108208 | 0 | 14.580253 | 0 | 0 | 4.89991 | 0 | 12.648723 | 20.385371 | 23.259637 | 0 | 11.499024 | 9.473726 | 0 | 11.499024 | 0 | 30.391808 | 6.420822 | 0 | 17.354804 | 12.132734 | 0 | 0 | 0 | 41.93 | 6.227901 | 5.106527 | 0 | 6.792942 | 0 | 35.591505 | 0 | 0 | 24.080316 | 0 | 9.473726 | 10.605384 | 0 | 1.921166 | 9.990681 | 2.095231 | 1.535744 | 3.866944 | 0.419213 | 1.150766 | 1.914871 | 0.454545 | 15 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 1 | 4 | 0 | 0 | 0 | 0 | 3 | 0.8941 | 53.8588 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCC2=CC3=C(C=C2C1O)OCO3
|
3,637 | 11.633654 | 11.633654 | 0.01427 | -4.069104 | 0.654458 | 297.745 | 289.681 | 296.964475 | 94 | 0 | 0.243665 | -0.370402 | 0.370402 | 0.243665 | 1.352941 | 2 | 2.588235 | 35.495694 | 10.290482 | 2.264472 | -2.197806 | 2.317156 | -2.343832 | 7.899931 | 0.580742 | 2.13485 | 2.790494 | 683.315512 | 12.844935 | 8.266612 | 10.655534 | 7.716162 | 4.315531 | 7.722978 | 3.325126 | 6.997547 | 2.171165 | 4.987914 | 1.417328 | 3.702353 | -0.87 | 4,303.857521 | 12.583385 | 3.817542 | 2.239215 | 103.054947 | 5.316789 | 9.790967 | 0 | 20.046582 | 0 | 0 | 0 | 21.974568 | 4.722095 | 0 | 11.60094 | 12.132734 | 0 | 17.378711 | 16.835594 | 37.334908 | 0 | 4.722095 | 5.138974 | 9.790967 | 11.98548 | 17.155367 | 0 | 0 | 15.177857 | 5.687386 | 0 | 11.60094 | 23.504285 | 20.046582 | 0 | 0 | 21.923701 | 5.022633 | 0 | 0 | 118.36 | 24.942066 | 16.835594 | 0 | 22.274194 | 0 | 6.066367 | 6.066367 | 0 | 0 | 10.038883 | 16.739914 | 47.878808 | 5.724557 | -0.621142 | 7.529964 | 0.237176 | 0 | 2.149321 | 0 | 0.01427 | -7.801843 | 0.142857 | 17 | 4 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 3 | 10 | 1 | 0 | 0 | 0 | 2 | -0.3513 | 61.6364 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
|
3,638 | 12.361571 | 12.361571 | 0.069679 | -1.543732 | 0.696016 | 362.466 | 332.226 | 362.209324 | 144 | 0 | 0.189629 | -0.392773 | 0.392773 | 0.189629 | 1.230769 | 1.961538 | 2.653846 | 16.315822 | 9.451054 | 2.676316 | -2.600564 | 2.670839 | -2.615899 | 5.914685 | -0.181798 | 2.862036 | 1.735083 | 683.888922 | 18.905413 | 15.701743 | 15.701743 | 12.170505 | 9.957047 | 9.957047 | 9.55734 | 9.55734 | 8.653267 | 8.653267 | 7.28102 | 7.28102 | -1.04 | 715,692.138165 | 18.329215 | 5.727623 | 2.138229 | 154.030911 | 15.319582 | 12.207933 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 19.420579 | 67.769658 | 11.835812 | 6.103966 | 24.908657 | 11.56649 | 0 | 0 | 28.583699 | 70.498243 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 45.197971 | 9.589074 | 28.583699 | 58.793226 | 11.649125 | 0 | 0 | 0 | 94.83 | 29.510135 | 24.908657 | 0 | 28.951954 | 19.262465 | 25.683286 | 5.573105 | 6.07602 | 6.923737 | 6.923737 | 0 | 0 | 0 | 24.256967 | 31.725521 | -1.231975 | 0.139947 | 0 | 5.735066 | 3.457808 | 0 | 0.809524 | 26 | 3 | 5 | 4 | 0 | 4 | 0 | 0 | 0 | 5 | 3 | 5 | 2 | 3 | 0 | 3 | 4 | 1.7816 | 95.1424 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
|
3,639 | 12.870043 | 12.870043 | 0.041293 | -1.584704 | 0.700523 | 404.503 | 372.247 | 404.219889 | 160 | 0 | 0.302566 | -0.457742 | 0.457742 | 0.302566 | 1.206897 | 1.931034 | 2.62069 | 16.536006 | 9.451037 | 2.678474 | -2.600555 | 2.671289 | -2.61697 | 5.91737 | -0.183867 | 2.914543 | 1.65462 | 786.237565 | 21.18987 | 17.571026 | 17.571026 | 13.526347 | 10.837743 | 10.837743 | 10.179483 | 10.179483 | 8.916186 | 8.916186 | 7.436803 | 7.436803 | -1.53 | 2,615,370.761021 | 20.731066 | 6.741324 | 2.85798 | 171.241629 | 14.949918 | 5.601051 | 12.390127 | 5.783245 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 19.420579 | 67.769658 | 18.759549 | 6.103966 | 29.333529 | 17.535795 | 0 | 0 | 28.583699 | 77.42198 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 46.060749 | 19.120475 | 28.583699 | 65.716963 | 11.649125 | 0 | 0 | 0 | 100.9 | 35.47944 | 24.596666 | 0 | 28.951954 | 19.262465 | 31.256391 | 6.923737 | 6.07602 | 6.923737 | 6.923737 | 4.736863 | 4.885879 | 0 | 35.966645 | 22.75742 | -1.358548 | -0.462239 | 0 | 5.536159 | 4.924684 | 0 | 0.782609 | 29 | 2 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 2 | 6 | 3 | 3 | 0 | 3 | 4 | 2.3524 | 104.6896 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
|
3,640 | 13.074302 | 13.074302 | 0.032451 | -1.370861 | 0.647528 | 432.557 | 396.269 | 432.251189 | 172 | 0 | 0.306288 | -0.450319 | 0.450319 | 0.306288 | 1.193548 | 1.935484 | 2.612903 | 16.56106 | 9.450596 | 2.698599 | -2.603068 | 2.679544 | -2.628036 | 5.923146 | -0.201828 | 2.99974 | 1.72513 | 816.829857 | 22.604084 | 18.98524 | 18.98524 | 14.625012 | 11.906473 | 11.906473 | 10.748152 | 10.748152 | 9.352597 | 9.352597 | 7.935126 | 7.935126 | -1.53 | 7,603,813.77312 | 22.656379 | 7.803378 | 3.158558 | 183.971513 | 14.949918 | 6.606882 | 11.384296 | 5.783245 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 26.344316 | 74.19048 | 18.256634 | 6.103966 | 29.333529 | 17.535795 | 0 | 0 | 28.583699 | 90.263623 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 46.060749 | 19.120475 | 28.583699 | 78.558606 | 11.649125 | 0 | 0 | 0 | 100.9 | 35.47944 | 24.596666 | 0 | 35.372775 | 25.683286 | 31.256391 | 0 | 6.07602 | 13.847474 | 6.923737 | 4.736863 | 5.922825 | 0 | 37.627486 | 21.268196 | -1.121423 | -0.319975 | 0 | 6.481429 | 5.391462 | 0 | 0.8 | 31 | 2 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 2 | 6 | 5 | 3 | 0 | 3 | 4 | 3.1326 | 113.9236 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO
|
3,641 | 13.091856 | 13.091856 | 0.018543 | -1.712057 | 0.510837 | 462.539 | 428.267 | 462.225368 | 182 | 0 | 0.306313 | -0.481219 | 0.481219 | 0.306313 | 1.121212 | 1.848485 | 2.545455 | 16.53718 | 9.451036 | 2.678763 | -2.600564 | 2.671448 | -2.617063 | 5.919119 | -0.184121 | 3.016792 | 1.526847 | 908.082987 | 24.181434 | 19.340701 | 19.340701 | 15.420194 | 11.972581 | 11.972581 | 10.953648 | 10.953648 | 9.4169 | 9.4169 | 7.696829 | 7.696829 | -2.06 | 16,686,697.622995 | 24.076881 | 8.307523 | 3.750683 | 192.927269 | 20.056445 | 5.601051 | 12.390127 | 5.783245 | 0 | 11.938611 | 19.178149 | 0 | 0 | 0 | 19.420579 | 67.769658 | 11.835812 | 18.94561 | 39.234594 | 23.5051 | 0 | 0 | 28.583699 | 83.339886 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 57.136582 | 23.915012 | 28.583699 | 71.634869 | 11.649125 | 0 | 0 | 0 | 138.2 | 41.448745 | 29.391204 | 0 | 54.63524 | 12.841643 | 24.835569 | 0 | 6.07602 | 6.923737 | 6.923737 | 9.84339 | 4.973102 | 0 | 47.490046 | 31.629016 | -1.681893 | -2.20412 | 0 | 4.296463 | 3.414053 | 0 | 0.76 | 33 | 3 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 7 | 3 | 8 | 6 | 3 | 0 | 3 | 4 | 2.1973 | 115.8854 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O
|
3,642 | 12.765599 | 12.765599 | 0.025777 | -5.329487 | 0.605363 | 440.429 | 411.197 | 440.161102 | 168 | 0 | 0.190316 | -0.789862 | 0.789862 | 0.190316 | 1.266667 | 1.966667 | 2.633333 | 31.204463 | 9.451052 | 2.677607 | -2.600985 | 2.671999 | -2.616859 | 7.427686 | -0.340925 | 2.909487 | 1.639548 | 847.944427 | 22.11252 | 17.334736 | 18.229163 | 13.816951 | 10.659792 | 12.120385 | 10.119877 | 11.272503 | 8.863418 | 9.308745 | 7.407309 | 7.682677 | -0.89 | 3,338,391.771643 | 22.309163 | 7.056101 | 3.190508 | 175.488301 | 29.088673 | 12.207933 | 11.56649 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 19.420579 | 67.769658 | 11.835812 | 13.926664 | 38.677748 | 19.389187 | 0 | 0 | 28.583699 | 70.498243 | 6.606882 | 11.649125 | 0 | 0 | 9.786823 | 0 | 0 | 7.822697 | 40.091444 | 18.67787 | 28.583699 | 58.793226 | 11.649125 | 0 | 0 | 0 | 147.02 | 37.332832 | 34.154001 | 0 | 41.793597 | 19.262465 | 18.414748 | 0 | 12.999757 | 0 | 11.447484 | 0 | 14.953414 | 0 | 46.300795 | 22.609522 | -1.963057 | -0.688073 | 0 | 4.586906 | 2.918869 | -5.329487 | 0.809524 | 30 | 2 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 8 | 2 | 9 | 4 | 3 | 0 | 3 | 4 | 0.6346 | 101.6151 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O
|
3,643 | 12.821154 | 12.821154 | 0.005473 | -4.829487 | 0.483921 | 442.445 | 411.197 | 442.175655 | 168 | 0 | 0.469508 | -0.392773 | 0.469508 | 0.392773 | 1.233333 | 1.933333 | 2.6 | 31.204463 | 9.451052 | 2.678477 | -2.600716 | 2.672393 | -2.616446 | 7.458663 | -0.181596 | 2.909487 | 1.639548 | 847.944427 | 22.11252 | 17.412667 | 18.307094 | 13.816951 | 10.694643 | 12.22494 | 10.16324 | 11.402593 | 8.873479 | 9.338927 | 7.412339 | 7.697768 | -0.89 | 3,338,391.771643 | 22.309163 | 7.056101 | 3.190508 | 175.488301 | 19.999878 | 12.207933 | 11.56649 | 0 | 0 | 7.822697 | 14.112822 | 4.565048 | 0 | 0 | 19.420579 | 67.769658 | 11.835812 | 6.103966 | 38.677748 | 19.389187 | 0 | 0 | 28.583699 | 70.498243 | 6.606882 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 7.822697 | 49.878267 | 18.67787 | 28.583699 | 58.793226 | 11.649125 | 0 | 0 | 0 | 141.36 | 37.332832 | 24.367177 | 0 | 41.793597 | 19.262465 | 18.414748 | 0 | 6.07602 | 6.923737 | 11.447484 | 9.786823 | 15.397859 | 0 | 42.630366 | 22.670338 | -1.836267 | -0.521928 | 0 | 4.789 | 3.089008 | -4.829487 | 0.809524 | 30 | 4 | 8 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 4 | 9 | 4 | 3 | 0 | 3 | 4 | 1.8986 | 106.0527 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O
|
3,644 | 5.47213 | 5.47213 | 0.296057 | 0.296057 | 0.71717 | 221.256 | 206.136 | 221.105193 | 86 | 0 | 0.231017 | -0.492358 | 0.492358 | 0.231017 | 1.375 | 2.25 | 3.0625 | 16.701391 | 9.97809 | 2.269718 | -2.264379 | 2.457266 | -2.264586 | 5.601863 | 0.17067 | 2.733091 | 2.155678 | 430.762316 | 11.120956 | 9.577736 | 9.577736 | 7.792025 | 5.462097 | 5.462097 | 4.269062 | 4.269062 | 3.209761 | 3.209761 | 2.374025 | 2.374025 | -1.42 | 8,893.47745 | 9.781107 | 3.55711 | 1.332557 | 94.709863 | 19.110499 | 0 | 11.499024 | 12.542454 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25.098312 | 18.652964 | 7.109798 | 14.210589 | 0 | 0 | 4.89991 | 0 | 12.965578 | 27.495168 | 17.19327 | 0 | 17.248535 | 14.210589 | 0 | 17.248535 | 0 | 32.395078 | 12.965578 | 0 | 11.126903 | 6.066367 | 0 | 0 | 0 | 30.93 | 0 | 0 | 0 | 0 | 6.792942 | 36.75887 | 11.126903 | 7.109798 | 0 | 18.013949 | 14.210589 | 16.346219 | 0 | 2.284777 | 0 | 2.555278 | 2.424308 | 2.090463 | 1.040509 | 2.287074 | 3.804705 | 0.5 | 16 | 0 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 0 | 4 | 1 | 0 | 0 | 0 | 3 | 1.4118 | 59.155 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCC2=CC3=C(C(=C2C1)OC)OCO3
|
3,645 | 12.828472 | 12.828472 | 0.304214 | -4.992936 | 0.669984 | 331.297 | 323.233 | 330.990832 | 112 | 0 | 0.417299 | -0.370432 | 0.417299 | 0.370432 | 1.25 | 1.85 | 2.35 | 32.234698 | 10.160194 | 2.389163 | -2.218226 | 2.383948 | -2.349767 | 7.899637 | -0.139436 | 2.243338 | 2.867739 | 770.892216 | 15.344935 | 9.522541 | 11.155534 | 8.927487 | 4.943495 | 7.972978 | 3.888623 | 7.153843 | 2.524249 | 4.916236 | 1.682638 | 3.631835 | -1.37 | 14,085.917649 | 15.027159 | 4.31105 | 2.586795 | 111.613229 | 5.316789 | 4.895483 | 0 | 20.046582 | 0 | 6.176299 | 0 | 21.974568 | 17.89334 | 0 | 0 | 12.132734 | 0 | 22.815012 | 30.006839 | 25.733969 | 0 | 4.722095 | 5.138974 | 15.967265 | 11.98548 | 17.696186 | 0 | 0 | 15.177857 | 18.858631 | 0 | 0 | 23.504285 | 26.222881 | 0 | 5.563451 | 21.923701 | 0 | 0 | 0 | 118.36 | 41.577299 | 30.006839 | 0 | 12.356077 | 12.132734 | 0 | 0 | 0 | 4.722095 | 5.316789 | 5.138974 | 86.250055 | 0 | -1.904074 | 7.096029 | -1.868681 | 0 | 0.801042 | -4.992936 | -0.304214 | -8.827222 | 0.25 | 20 | 4 | 7 | 0 | 1 | 1 | 1 | 0 | 1 | 5 | 3 | 12 | 1 | 0 | 0 | 0 | 2 | 0.0141 | 61.6284 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1
|
3,646 | 12.492664 | 12.492664 | 0.172454 | -0.365926 | 0.786934 | 285.343 | 266.191 | 285.136493 | 110 | 0 | 0.173755 | -0.504246 | 0.504246 | 0.173755 | 1.428571 | 2.285714 | 3.142857 | 16.509273 | 9.515167 | 2.649719 | -2.565294 | 2.623549 | -2.649447 | 5.887251 | -0.137706 | 2.827161 | 1.833036 | 670.244221 | 14.353007 | 12.133209 | 12.133209 | 10.125864 | 7.876397 | 7.876397 | 7.099755 | 7.099755 | 6.385909 | 6.385909 | 5.520444 | 5.520444 | -1.55 | 132,503.361973 | 12.040005 | 3.609884 | 1.201939 | 123.251577 | 14.7433 | 0 | 23.386235 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 6.066367 | 50.402618 | 23.441104 | 0 | 14.637928 | 5.783245 | 0 | 4.89991 | 5.917906 | 43.244084 | 13.592428 | 23.259637 | 0 | 11.499024 | 4.736863 | 0 | 11.499024 | 0 | 41.527918 | 16.630349 | 5.917906 | 30.389368 | 12.132734 | 0 | 0 | 0 | 49.77 | 0 | 9.901065 | 0 | 23.051714 | 24.13008 | 31.370673 | 5.563451 | 6.066367 | 6.066367 | 11.947582 | 4.736863 | 6.038807 | 0 | 14.947588 | 10.198565 | 2.260602 | 1.495101 | 4.256612 | 3.183747 | 1.00282 | 2.19949 | 0.588235 | 21 | 1 | 4 | 2 | 2 | 4 | 1 | 0 | 1 | 4 | 1 | 4 | 0 | 1 | 1 | 2 | 5 | 1.6303 | 76.6708 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4
|
3,647 | 11.177684 | 11.177684 | 0.225325 | -0.469248 | 0.93524 | 326.44 | 300.232 | 326.199428 | 128 | 0 | 0.119124 | -0.496743 | 0.496743 | 0.119124 | 1.375 | 2.25 | 2.958333 | 16.465327 | 9.723895 | 2.420514 | -2.509283 | 2.423112 | -2.547179 | 5.834866 | -0.056175 | 2.661658 | 1.675557 | 732.650671 | 16.681434 | 14.481575 | 14.481575 | 11.70704 | 9.056764 | 9.056764 | 7.243165 | 7.243165 | 6.12597 | 6.12597 | 4.709466 | 4.709466 | -1.65 | 512,499.659037 | 15.853215 | 6.337902 | 2.579451 | 143.003029 | 9.84339 | 5.749512 | 0 | 0 | 0 | 0 | 9.883888 | 0 | 0 | 0 | 13.344559 | 61.051132 | 24.169665 | 18.730465 | 9.84339 | 10.902925 | 0 | 9.883888 | 11.835812 | 38.332009 | 20.19931 | 36.025763 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 0 | 41.231567 | 0 | 11.835812 | 37.85362 | 30.462312 | 0 | 10.902925 | 0 | 45.59 | 6.103966 | 5.106527 | 0 | 6.041841 | 0 | 53.562035 | 12.841643 | 13.306641 | 24.265468 | 16.807625 | 4.736863 | 5.360648 | 0 | 6.943041 | 12.176794 | 1.888196 | 2.37429 | 8.066107 | 4.973306 | 4.54666 | 1.670956 | 0.55 | 24 | 1 | 4 | 0 | 3 | 3 | 1 | 1 | 2 | 4 | 1 | 4 | 4 | 0 | 3 | 3 | 5 | 3.3972 | 95.1208 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
|
3,648 | 12.267222 | 12.267222 | 0.882963 | -2.071574 | 0.390157 | 148.093 | 143.053 | 148.02842 | 56 | 0 | 0.323122 | -0.370032 | 0.370032 | 0.323122 | 1.5 | 2.1 | 2.6 | 19.144463 | 10.262922 | 2.332123 | -2.208462 | 1.995359 | -2.589558 | 5.988864 | -0.130812 | 1.82359 | 2.659848 | 183.341517 | 7.723615 | 4.796375 | 4.796375 | 4.609061 | 2.545349 | 2.545349 | 1.809314 | 1.809314 | 1.043388 | 1.043388 | 0.567787 | 0.567787 | -1.17 | 153.18156 | 6.94325 | 2.218962 | 1.055542 | 55.210784 | 10.423316 | 0 | 6.227901 | 6.171675 | 5.90718 | 6.031115 | 10.111326 | 9.184952 | 0 | 0 | 0 | 0 | 0 | 0 | 19.086017 | 11.938294 | 0 | 10.633577 | 0 | 12.399577 | 0 | 0 | 0 | 0 | 10.633577 | 9.184952 | 0 | 0 | 29.444398 | 4.794537 | 0 | 0 | 0 | 0 | 0 | 0 | 78.43 | 24.337871 | 13.979489 | 0 | 0 | 0 | 0 | 0 | 10.633577 | 0 | 0 | 5.106527 | 12.267222 | 0 | 20.567685 | 11.955278 | 0 | -1.114583 | -0.882963 | -3.792639 | 0 | 0 | 0.5 | 10 | 3 | 5 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 3 | 6 | 0 | 0 | 1 | 1 | 1 | -1.5177 | 27.5772 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
C1(C(NC(=O)NC1=O)O)F
|
3,649 | 8.959544 | 8.959544 | 0.180132 | 0.180132 | 0.668496 | 151.209 | 138.105 | 151.099714 | 60 | 0 | 0.115095 | -0.507967 | 0.507967 | 0.115095 | 1.363636 | 1.909091 | 2.363636 | 16.254634 | 10.085314 | 1.959272 | -2.034507 | 2.098296 | -2.169864 | 5.257161 | 0.474716 | 1.929127 | 2.661217 | 215.509272 | 8.267585 | 6.618422 | 6.618422 | 5.181541 | 3.717459 | 3.717459 | 2.847855 | 2.847855 | 1.494018 | 1.494018 | 1.003816 | 1.003816 | -1.02 | 285.510741 | 8.0802 | 3.394163 | 2.596796 | 66.660354 | 10.840195 | 5.749512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.132734 | 31.040744 | 6.041841 | 0 | 5.106527 | 0 | 0 | 0 | 5.733667 | 19.3864 | 0 | 29.82892 | 0 | 5.749512 | 5.733667 | 0 | 5.749512 | 0 | 11.148368 | 6.420822 | 0 | 12.487189 | 24.265468 | 0 | 0 | 0 | 46.25 | 0 | 0 | 0 | 6.041841 | 5.749512 | 11.984273 | 0 | 12.132734 | 19.056471 | 0 | 10.840195 | 0 | 0 | 0 | 8.959544 | 6.76461 | 0.304097 | 7.311892 | 0.861389 | 1.965136 | 0 | 0.333333 | 11 | 3 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 2 | 0 | 0 | 0 | 1 | 1.2819 | 45.4602 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(CC1=CC=C(C=C1)O)N
|
3,650 | 9.021902 | 9.021902 | 0.229373 | 0.229373 | 0.73178 | 335.879 | 309.671 | 335.17644 | 126 | 0 | 0.073705 | -0.395045 | 0.395045 | 0.073705 | 1.304348 | 2.130435 | 2.869565 | 35.495692 | 10.11099 | 2.076985 | -2.210296 | 2.248282 | -2.283447 | 6.308867 | 0.199047 | 2.535749 | 1.914106 | 620.238229 | 16.65649 | 13.926348 | 14.682277 | 11.13456 | 8.277122 | 8.655086 | 5.865466 | 6.301901 | 4.081595 | 4.316692 | 2.77527 | 2.941613 | -1.36 | 148,135.899918 | 17.985553 | 9.062255 | 5.341836 | 143.02439 | 15.323226 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 18.524677 | 57.120362 | 34.879685 | 12.123583 | 5.106527 | 28.191251 | 0 | 9.883888 | 0 | 32.730958 | 31.55794 | 35.484945 | 0 | 0 | 5.316789 | 5.687386 | 0 | 11.60094 | 47.273408 | 0 | 0 | 26.689118 | 30.462312 | 5.022633 | 10.902925 | 0 | 48.39 | 0 | 0 | 0 | 6.606882 | 11.064474 | 49.066224 | 0 | 0 | 30.462312 | 29.048151 | 16.707467 | 0 | 6.031461 | 6.646461 | 14.402662 | 2.010812 | 0 | 8.191122 | 4.003936 | 7.324658 | 0 | 0.5 | 23 | 2 | 4 | 0 | 0 | 0 | 1 | 1 | 2 | 4 | 2 | 5 | 9 | 0 | 0 | 0 | 2 | 3.783 | 98.2715 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
|
3,651 | 13.056922 | 13.056922 | 0.033019 | -0.95289 | 0.386184 | 428.613 | 388.293 | 428.29266 | 172 | 0 | 0.306296 | -0.450438 | 0.450438 | 0.306296 | 1.032258 | 1.774194 | 2.483871 | 16.559971 | 9.459708 | 2.673669 | -2.587039 | 2.679508 | -2.58303 | 5.914898 | -0.188711 | 3.019678 | 1.594578 | 797.058147 | 22.440947 | 19.927676 | 19.927676 | 14.676323 | 12.64516 | 12.64516 | 11.278067 | 11.278067 | 9.922798 | 9.922798 | 8.140065 | 8.140065 | -1.45 | 8,344,610.257564 | 22.733574 | 8.154399 | 3.434352 | 187.11293 | 4.736863 | 0 | 17.167541 | 0 | 0 | 5.969305 | 14.383612 | 0 | 0 | 0 | 39.185959 | 87.535039 | 18.256634 | 0 | 19.120475 | 17.535795 | 0 | 0 | 28.583699 | 110.345859 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 23.136846 | 19.120475 | 28.583699 | 104.744808 | 11.649125 | 0 | 0 | 0 | 60.44 | 5.601051 | 14.383612 | 0 | 28.365776 | 37.016183 | 57.787395 | 5.573105 | 6.923737 | 6.07602 | 20.771212 | 4.736863 | 6.16052 | 0 | 37.844194 | 0 | 0.260672 | 1.660512 | 0 | 12.618608 | 8.372161 | 0 | 0.814815 | 31 | 0 | 4 | 4 | 0 | 4 | 0 | 0 | 0 | 4 | 0 | 4 | 6 | 3 | 0 | 3 | 4 | 5.9696 | 120.356 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C
|
3,652 | 9.88702 | 9.88702 | 0.030551 | -0.08273 | 0.334944 | 280.331 | 264.203 | 280.132411 | 106 | 0 | 0.123029 | -0.507309 | 0.507309 | 0.123029 | 0.857143 | 1.428571 | 1.952381 | 16.255368 | 10.067388 | 2.017746 | -2.02919 | 2.209159 | -2.101159 | 5.958838 | 0.473707 | 2.458318 | 2.207028 | 717.556877 | 15.405413 | 11.298067 | 11.298067 | 9.969234 | 6.271042 | 6.271042 | 4.556287 | 4.556287 | 3.018471 | 3.018471 | 1.811938 | 1.811938 | -3.08 | 48,920.525351 | 14.331659 | 5.917474 | 3.475508 | 122.10338 | 16.573862 | 17.420751 | 0 | 0 | 0 | 0 | 10.818567 | 0 | 0 | 0 | 48.550243 | 11.629819 | 16.690354 | 0 | 5.106527 | 23.82328 | 10.818567 | 0 | 11.467335 | 0 | 0 | 64.718375 | 0 | 5.749512 | 11.467335 | 0 | 5.749512 | 0 | 16.777767 | 0 | 10.818567 | 22.253806 | 42.464569 | 0 | 12.15204 | 0 | 119.97 | 0 | 5.106527 | 0 | 17.420751 | 16.690354 | 5.563451 | 6.066367 | 30.341488 | 18.208754 | 0 | 22.285902 | 0 | 0 | 0 | 24.526084 | 13.465 | 0.016623 | 12.053371 | 3.605589 | 0 | 0 | 0 | 21 | 7 | 5 | 0 | 0 | 0 | 2 | 0 | 2 | 3 | 5 | 5 | 4 | 0 | 0 | 0 | 2 | 2.13074 | 85.509 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N
|
3,653 | 9.981645 | 9.981645 | 0.443652 | -0.443652 | 0.706321 | 214.268 | 200.156 | 214.110613 | 82 | 0 | 0.08278 | -0.397822 | 0.397822 | 0.08278 | 1.3125 | 2.125 | 3 | 16.266389 | 9.904332 | 2.226624 | -2.227023 | 2.358917 | -2.137689 | 5.919143 | 0.156348 | 2.290945 | 2.362454 | 550.869046 | 11.120956 | 8.979849 | 8.979849 | 7.770857 | 5.621915 | 5.621915 | 4.311023 | 4.311023 | 3.275069 | 3.275069 | 2.474638 | 2.474638 | -1.61 | 7,083.602132 | 9.604263 | 3.45541 | 1.283387 | 93.920777 | 10.840195 | 0 | 0 | 0 | 0 | 0 | 4.983979 | 0 | 0 | 0 | 18.199101 | 25.328832 | 22.33099 | 11.620667 | 5.106527 | 16.590311 | 0 | 4.983979 | 0 | 25.366431 | 5.733667 | 35.522848 | 0 | 0 | 5.733667 | 5.687386 | 0 | 0 | 10.090506 | 6.420822 | 0 | 30.202989 | 24.265468 | 0 | 10.902925 | 0 | 59.14 | 6.103966 | 5.106527 | 0 | 0 | 5.687386 | 41.422769 | 0 | 0 | 24.265468 | 4.983979 | 5.733667 | 0 | 0 | 4.586991 | 10.928126 | 9.575139 | 0 | 7.828004 | 2.248407 | 0 | 0 | 0.307692 | 16 | 3 | 3 | 1 | 0 | 1 | 1 | 1 | 2 | 3 | 2 | 3 | 0 | 0 | 0 | 0 | 3 | 2.1867 | 64.0532 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O
|
3,654 | 11.840466 | 11.840466 | 0.018202 | -3.865305 | 0.678889 | 286.353 | 268.209 | 286.098728 | 106 | 0 | 0.328194 | -0.39168 | 0.39168 | 0.328194 | 1.263158 | 1.894737 | 2.421053 | 32.233271 | 10.222627 | 2.163367 | -2.081573 | 2.097866 | -2.392457 | 7.896634 | 0.245409 | 2.383206 | 2.663421 | 511.03585 | 14.303119 | 10.718035 | 11.534532 | 8.99153 | 5.997514 | 7.480678 | 4.017018 | 5.69942 | 2.459177 | 3.806069 | 1.369758 | 2.298238 | -1.6 | 13,736.798169 | 15.457471 | 7.103192 | 4.879339 | 112.437312 | 10.423316 | 0 | 0 | 0 | 10.023291 | 6.031115 | 0 | 17.934429 | 0 | 0 | 25.477293 | 24.117007 | 6.544756 | 11.502365 | 18.318862 | 16.054406 | 0 | 10.038883 | 0 | 31.267746 | 6.544756 | 29.82892 | 0 | 0 | 10.038883 | 4.794537 | 0 | 0 | 26.100195 | 16.630173 | 0 | 25.328832 | 29.160952 | 0 | 0 | 0 | 95.5 | 16.054406 | 13.212334 | 0 | 11.502365 | 12.108208 | 12.841643 | 24.265468 | 0 | 11.645832 | 5.316789 | 5.106527 | 25.609542 | 0 | 11.370335 | 11.330793 | 0.603099 | 0 | 4.923836 | 1.702695 | 2.241671 | -3.865305 | 0.416667 | 19 | 3 | 6 | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 3 | 7 | 6 | 0 | 0 | 0 | 1 | 0.9669 | 70.993 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 |
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
|
3,655 | 9.229167 | 9.229167 | 0.939815 | -0.939815 | 0.256644 | 76.055 | 72.023 | 76.027277 | 30 | 0 | 0.335391 | -0.349891 | 0.349891 | 0.335391 | 2 | 2.2 | 2.2 | 16.470004 | 11.174084 | 1.745272 | -1.788606 | 1.37632 | -2.247143 | 5.694614 | 0.168677 | 1.378783 | 2.847379 | 42.912609 | 4.284457 | 2.432812 | 2.432812 | 2.270056 | 0.966406 | 0.966406 | 0.476054 | 0.476054 | 0.110193 | 0.110193 | 0 | 0 | -0.77 | 9.651484 | 4.23 | 1.539598 | 3.23 | 28.538798 | 5.733667 | 0 | 0 | 0 | 0 | 6.031115 | 5.207253 | 10.274634 | 0 | 0 | 0 | 0 | 0 | 0 | 10.00179 | 6.031115 | 0 | 5.480097 | 5.733667 | 0 | 0 | 0 | 0 | 0 | 11.213764 | 4.794537 | 0 | 0 | 11.238368 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 75.35 | 6.031115 | 4.794537 | 0 | 0 | 0 | 0 | 5.480097 | 0 | 0 | 5.733667 | 5.207253 | 0 | 0 | 9.229167 | 7.418981 | 5.458333 | 0 | -0.939815 | 0 | 0 | 0 | 0 | 5 | 4 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 3 | 4 | 0 | 0 | 0 | 0 | 0 | -0.9561 | 14.5056 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
C(=O)(N)NO
|
3,656 | 8.779094 | 8.779094 | 0.090898 | 0.090898 | 0.720292 | 374.912 | 347.696 | 374.176106 | 140 | 0 | 0.069786 | -0.39398 | 0.39398 | 0.069786 | 0.884615 | 1.538462 | 2.192308 | 35.495692 | 9.96183 | 2.257105 | -2.394114 | 2.298446 | -2.481842 | 6.300899 | 0.052189 | 2.689136 | 1.659766 | 642.82047 | 18.192024 | 15.05821 | 15.814139 | 12.775188 | 9.231299 | 9.609264 | 6.57836 | 7.014796 | 4.860561 | 5.112537 | 3.499897 | 3.625885 | -1.43 | 1,096,995.479438 | 19.334868 | 10.046712 | 5.286236 | 160.497858 | 9.84339 | 0 | 0 | 0 | 0 | 0 | 9.799819 | 0 | 0 | 0 | 54.065509 | 23.259637 | 37.746415 | 25.862487 | 9.84339 | 11.60094 | 0 | 9.799819 | 0 | 6.041841 | 52.544428 | 70.74684 | 0 | 0 | 0 | 0 | 0 | 11.60094 | 67.450775 | 4.736863 | 0 | 17.168744 | 54.597304 | 5.022633 | 0 | 0 | 35.94 | 0 | 0 | 0 | 12.648723 | 13.213764 | 37.746415 | 11.126903 | 0 | 12.132734 | 52.264389 | 21.44433 | 5.391908 | 6.090422 | 4.973651 | 9.550631 | 2.592482 | 0 | 19.142892 | 0 | 6.202457 | 0 | 0.428571 | 26 | 1 | 4 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 1 | 5 | 8 | 0 | 1 | 1 | 3 | 3.0559 | 105.6548 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 |
C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
|
3,657 | 10.741675 | 10.741675 | 0.253691 | -2.476744 | 0.152994 | 527.524 | 490.228 | 527.232638 | 210 | 0 | 0.314273 | -0.394657 | 0.394657 | 0.314273 | 0.944444 | 1.611111 | 2.222222 | 16.926703 | 9.838927 | 2.67093 | -2.462754 | 2.450035 | -2.68506 | 5.046623 | -0.438834 | 3.26647 | 1.622803 | 755.645006 | 26.524215 | 19.555225 | 19.555225 | 16.988437 | 11.820947 | 11.820947 | 9.716105 | 9.716105 | 7.416801 | 7.416801 | 5.228093 | 5.228093 | -0.64 | 87,883,307.402482 | 28.370133 | 10.852192 | 4.68401 | 205.801066 | 81.320657 | 48.831731 | 12.393993 | 0 | 0 | 5.973171 | 0 | 0 | 0 | 0 | 0 | 13.468494 | 12.083682 | 31.463538 | 64.536534 | 0 | 0 | 5.316789 | 11.467335 | 103.953173 | 20.261436 | 0 | 0 | 0 | 16.784124 | 0 | 0 | 0 | 158.646006 | 23.684315 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 272.06 | 110.746115 | 40.852219 | 0 | 6.420822 | 0 | 0 | 0 | 7.047672 | 0 | 5.316789 | 35.15165 | 28.715272 | 0 | 0 | 85.611245 | 11.795517 | -2.476744 | -2.498012 | -17.668166 | -1.333654 | 1.604542 | 1 | 36 | 13 | 16 | 1 | 3 | 4 | 0 | 0 | 0 | 16 | 11 | 16 | 6 | 1 | 3 | 4 | 4 | -7.2706 | 114.5119 | 0 | 8 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N
|
3,658 | 11.873393 | 11.873393 | 0.024941 | -0.423499 | 0.647703 | 324.138 | 314.058 | 323.001787 | 98 | 0 | 0.294584 | -0.367677 | 0.367677 | 0.294584 | 1.263158 | 2.052632 | 2.736842 | 79.918732 | 9.831845 | 2.40359 | -2.175862 | 2.32169 | -2.33516 | 9.113886 | -0.114561 | 2.83815 | 1.984149 | 604.206803 | 13.56855 | 9.759716 | 11.345713 | 9.058551 | 5.77204 | 6.565038 | 4.435485 | 5.247963 | 3.288549 | 3.730201 | 2.480015 | 2.95583 | -1.83 | 28,432.585688 | 12.216481 | 4.37329 | 2.012084 | 116.447888 | 11.050456 | 16.029677 | 0 | 5.959555 | 11.814359 | 0 | 9.589074 | 9.984809 | 4.992405 | 0 | 0 | 28.426786 | 18.380568 | 0 | 9.589074 | 45.127228 | 0 | 5.316789 | 32.546694 | 6.420822 | 6.544756 | 10.682327 | 0 | 0 | 11.050456 | 0 | 0 | 15.929944 | 35.74204 | 9.589074 | 11.835812 | 6.420822 | 25.659542 | 0 | 0 | 0 | 109.27 | 5.90718 | 9.589074 | 0 | 23.702546 | 28.995255 | 0 | 0 | 0 | 6.07602 | 36.223947 | 5.733667 | 0.592117 | 3.260042 | 35.414114 | 2.75713 | 6.16603 | -1.153198 | 0 | 2.411498 | 0.468932 | 0 | 0.363636 | 19 | 3 | 7 | 0 | 3 | 3 | 0 | 0 | 0 | 5 | 2 | 8 | 1 | 0 | 1 | 1 | 3 | -0.2745 | 73.1161 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 3 | 3 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br
|
3,659 | 12.362391 | 12.362391 | 0.003669 | -0.566195 | 0.86059 | 289.375 | 266.191 | 289.167794 | 114 | 0 | 0.31555 | -0.461724 | 0.461724 | 0.31555 | 1.285714 | 1.904762 | 2.47619 | 16.545023 | 9.981041 | 2.399917 | -2.357986 | 2.355689 | -2.434594 | 5.780669 | -0.154824 | 2.716184 | 1.632678 | 476.068405 | 14.819626 | 12.44261 | 12.44261 | 10.185872 | 7.769562 | 7.769562 | 6.22661 | 6.22661 | 5.006837 | 5.006837 | 3.705569 | 3.705569 | -1.39 | 86,059.572956 | 14.543228 | 6.1594 | 2.965447 | 125.263239 | 14.7433 | 12.021872 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 30.331835 | 38.29441 | 12.083682 | 6.606882 | 14.637928 | 5.969305 | 0 | 4.89991 | 0 | 49.788841 | 13.654554 | 35.895287 | 0 | 0 | 0 | 0 | 0 | 0 | 47.817944 | 9.5314 | 0 | 37.164644 | 30.331835 | 0 | 0 | 0 | 49.77 | 5.917906 | 9.901065 | 0 | 18.680154 | 12.083682 | 18.405095 | 12.841643 | 0 | 30.331835 | 11.947582 | 4.736863 | 5.702325 | 0 | 14.784075 | 9.52867 | 0.820277 | -0.860035 | 10.470209 | 4.259639 | -0.206025 | 2.167531 | 0.588235 | 21 | 1 | 4 | 0 | 2 | 2 | 1 | 0 | 1 | 4 | 1 | 4 | 4 | 0 | 2 | 2 | 3 | 1.9309 | 79.9558 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
|
3,660 | 14.999486 | 14.999486 | 0.11738 | -1.831755 | 0.211192 | 536.797 | 484.381 | 536.38656 | 216 | 0 | 0.183681 | -0.510806 | 0.510806 | 0.183681 | 0.897436 | 1.435897 | 1.923077 | 16.264324 | 9.375681 | 2.754067 | -2.608523 | 2.670464 | -2.70627 | 6.332345 | -0.179967 | 2.81471 | 3.091197 | 1,141.024405 | 29.921921 | 26.378701 | 26.378701 | 17.983353 | 14.586434 | 14.586434 | 13.463504 | 13.463504 | 8.975701 | 8.975701 | 6.711016 | 6.711016 | -2.49 | 98,392,034.155397 | 32.720434 | 12.353226 | 5.85715 | 236.966406 | 5.106527 | 5.759165 | 22.764725 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 67.36771 | 105.247724 | 11.491011 | 5.41499 | 19.490139 | 17.349735 | 0 | 0 | 28.080784 | 114.686039 | 0 | 57.928768 | 0 | 0 | 0 | 0 | 0 | 0 | 22.456262 | 14.383612 | 28.080784 | 114.686039 | 57.928768 | 0 | 0 | 0 | 71.44 | 27.946122 | 19.490139 | 0 | 41.658309 | 25.683286 | 16.719314 | 5.573105 | 13.847474 | 74.465675 | 12.15204 | 0 | 0 | 0 | 44.289034 | 11.889812 | 0.582733 | -1.927279 | 0 | 10.978337 | 21.604029 | 0 | 0.628571 | 39 | 1 | 4 | 2 | 0 | 2 | 0 | 0 | 0 | 4 | 1 | 4 | 11 | 1 | 0 | 1 | 2 | 8.9897 | 161.4028 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C
|
3,661 | 13.357201 | 13.357201 | 0.043065 | -0.483063 | 0.12335 | 504.45 | 488.322 | 504.084517 | 184 | 0 | 0.190017 | -0.50714 | 0.50714 | 0.190017 | 0.368421 | 0.657895 | 1.026316 | 16.280194 | 9.775244 | 2.326602 | -2.253167 | 2.595615 | -2.082534 | 6.514491 | 0.449592 | 2.821906 | 2.039654 | 2,336.077762 | 26.684834 | 19.809179 | 19.809179 | 18.039489 | 11.80929 | 11.80929 | 10.160052 | 10.160052 | 8.245327 | 8.245327 | 6.982754 | 6.982754 | -5.24 | 467,735,085.494318 | 20.903169 | 6.001745 | 1.931576 | 209.95846 | 30.639164 | 34.497071 | 10.857581 | 0 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 0 | 47.87956 | 55.222528 | 21.544897 | 30.639164 | 75.407139 | 0 | 0 | 0 | 13.847474 | 0 | 55.839026 | 0 | 34.497071 | 10.857581 | 0 | 34.497071 | 0 | 30.639164 | 0 | 13.847474 | 11.126903 | 33.854543 | 0 | 75.407139 | 0 | 155.52 | 45.354652 | 40.228239 | 0 | 43.089794 | 43.444248 | 12.132734 | 12.132734 | 13.847474 | 0 | 0 | 0 | 0 | 0 | 26.714401 | 69.623605 | 0.175104 | -2.753937 | 4.770236 | 0 | 3.47059 | 0 | 0.066667 | 38 | 6 | 8 | 0 | 0 | 0 | 8 | 0 | 8 | 8 | 6 | 8 | 0 | 0 | 0 | 0 | 8 | 5.08104 | 145.7308 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 8 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
|
3,662 | 13.517276 | 13.517276 | 0.055529 | -1.782127 | 0.221383 | 546.528 | 520.32 | 546.152597 | 206 | 0 | 0.193568 | -0.503722 | 0.503722 | 0.193568 | 0.75 | 1.225 | 1.675 | 16.481558 | 9.766023 | 2.457873 | -2.317546 | 2.589813 | -2.38354 | 6.385089 | -0.123592 | 2.994852 | 2.197594 | 2,043.362084 | 28.996753 | 22.638536 | 22.638536 | 18.942325 | 12.460515 | 12.460515 | 10.387478 | 10.387478 | 8.20341 | 8.20341 | 6.886569 | 6.886569 | -4.57 | 702,088,144.928447 | 25.694355 | 8.217064 | 2.883076 | 226.102125 | 34.267034 | 17.282269 | 33.855628 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 0 | 24.619923 | 51.225356 | 50.730595 | 39.061571 | 48.873039 | 0 | 0 | 0 | 31.787253 | 28.43919 | 43.706292 | 0 | 34.497071 | 29.805033 | 0 | 34.497071 | 0 | 55.143068 | 11.215359 | 0 | 30.892283 | 21.721809 | 0 | 43.089794 | 0 | 148.82 | 39.658806 | 29.703194 | 0 | 56.527217 | 27.108348 | 0 | 54.419399 | 0 | 0 | 0 | 18.947452 | 22.540456 | 0 | 40.308445 | 36.50475 | -2.453715 | -2.55092 | 2.434844 | -0.186789 | 2.779888 | 5.37304 | 0.3 | 40 | 3 | 10 | 1 | 0 | 1 | 5 | 0 | 5 | 10 | 3 | 10 | 5 | 0 | 0 | 0 | 6 | 3.3207 | 148.6654 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
|
3,663 | 13.503629 | 13.503629 | 0.010833 | -0.74298 | 0.25365 | 530.529 | 504.321 | 530.157682 | 200 | 0 | 0.193568 | -0.503722 | 0.503722 | 0.193568 | 0.717949 | 1.205128 | 1.666667 | 16.481201 | 9.792399 | 2.394797 | -2.253449 | 2.584017 | -2.195949 | 6.384457 | -0.118964 | 3.023611 | 2.185371 | 1,993.481042 | 28.074103 | 22.268673 | 22.268673 | 18.619029 | 12.413612 | 12.413612 | 10.079595 | 10.079595 | 8.195748 | 8.195748 | 6.850181 | 6.850181 | -4.53 | 543,672,210.961345 | 24.786685 | 8.232573 | 2.869952 | 221.307891 | 29.160507 | 17.282269 | 33.855628 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 6.923737 | 30.034913 | 50.72244 | 39.211639 | 33.955044 | 48.873039 | 0 | 0 | 5.917906 | 26.186202 | 28.43919 | 43.706292 | 0 | 34.497071 | 29.805033 | 0 | 34.497071 | 0 | 44.43549 | 11.215359 | 5.917906 | 30.892283 | 21.721809 | 0 | 43.089794 | 0 | 128.59 | 16.775487 | 24.596666 | 0 | 56.97067 | 49.86507 | 0 | 47.495662 | 0 | 6.923737 | 0 | 18.947452 | 22.731802 | 0 | 40.235941 | 25.514618 | -0.016425 | -1.423896 | 2.531006 | 0.292378 | 3.358291 | 5.609618 | 0.3 | 39 | 2 | 9 | 1 | 0 | 1 | 5 | 0 | 5 | 9 | 2 | 9 | 5 | 0 | 0 | 0 | 6 | 4.2058 | 147.2056 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC2=C3C4=C(C1C(=O)C)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
|
3,664 | 12.803631 | 12.803631 | 0.092834 | -0.391036 | 0.397328 | 376.493 | 344.237 | 376.224974 | 150 | 0 | 0.302423 | -0.46177 | 0.46177 | 0.302423 | 1.148148 | 1.814815 | 2.481481 | 16.622233 | 9.561683 | 2.617111 | -2.483082 | 2.5704 | -2.49382 | 5.96334 | -0.155077 | 3.376192 | 1.719179 | 696.816706 | 19.775656 | 17.170633 | 17.170633 | 12.460798 | 10.209892 | 10.209892 | 10.113204 | 10.113204 | 7.786966 | 7.786966 | 5.74431 | 5.74431 | -1.2 | 1,226,307.156426 | 19.131019 | 5.898831 | 3.167233 | 161.353788 | 14.210589 | 6.103966 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 20.42641 | 50.01594 | 25.683286 | 23.410034 | 23.799663 | 11.75255 | 0 | 0 | 17.250803 | 96.236795 | 0 | 12.15204 | 0 | 0 | 0 | 0 | 0 | 0 | 41.266551 | 23.799663 | 17.250803 | 66.722794 | 12.15204 | 0 | 0 | 0 | 68.43 | 6.103966 | 9.589074 | 0 | 52.413387 | 18.414748 | 19.262465 | 6.923737 | 0 | 0 | 34.273884 | 14.210589 | 17.920967 | 0 | 24.678649 | 0 | -0.01925 | -0.226141 | 0 | 3.849979 | 14.212462 | 0 | 0.818182 | 27 | 0 | 5 | 2 | 2 | 4 | 0 | 0 | 0 | 5 | 0 | 5 | 1 | 2 | 2 | 4 | 4 | 3.5947 | 100.103 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 2 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)OC1CC2(C(O2)CCC3(C(O3)CC4CC(=O)C(=C)C1C4(C)C)C)C
|
3,665 | 12.977947 | 12.977947 | 0.05193 | -1.093002 | 0.868006 | 357.233 | 339.089 | 356.058214 | 124 | 0 | 0.341224 | -0.480281 | 0.480281 | 0.341224 | 1.347826 | 2 | 2.608696 | 35.498262 | 9.727839 | 2.487284 | -2.288468 | 2.51864 | -2.316221 | 6.449246 | -0.138811 | 3.102714 | 1.97693 | 679.661207 | 16.775656 | 12.825229 | 14.337087 | 10.84206 | 7.745801 | 8.50173 | 6.623953 | 7.379882 | 5.165785 | 6.015724 | 3.936237 | 4.440159 | -1.26 | 187,782.428491 | 16.592645 | 5.987213 | 2.72079 | 144.27146 | 9.84339 | 10.772145 | 12.390127 | 0 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 42.96726 | 36.810189 | 10.978442 | 5.022633 | 19.432465 | 34.95443 | 0 | 0 | 11.332897 | 39.027845 | 6.606882 | 27.238537 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 23.46596 | 11.215359 | 11.332897 | 48.528464 | 6.066367 | 10.045267 | 0 | 0 | 63.6 | 17.991178 | 9.589074 | 0 | 21.578023 | 17.902179 | 31.246738 | 0 | 6.066367 | 6.923737 | 0 | 33.04527 | 5.205979 | 12.484074 | 23.654473 | 9.026156 | 0.837922 | -0.455962 | 1.671218 | 5.038434 | 1.509928 | 0 | 0.529412 | 23 | 1 | 4 | 2 | 0 | 2 | 1 | 0 | 1 | 3 | 1 | 6 | 4 | 1 | 0 | 1 | 3 | 4.3921 | 87.6923 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
|
3,666 | 11.878465 | 11.878465 | 0.415693 | -1.363531 | 0.363028 | 510.292 | 491.14 | 510.051251 | 152 | 0 | 0.251309 | -0.386941 | 0.386941 | 0.251309 | 1.275862 | 2.103448 | 2.862069 | 126.912704 | 10.111019 | 2.470625 | -2.160267 | 2.319841 | -2.408406 | 14.111918 | -0.136607 | 3.275744 | 1.597587 | 1,044.118171 | 20.543241 | 15.358352 | 17.51585 | 13.990402 | 8.883479 | 9.962229 | 6.572485 | 7.818117 | 4.725019 | 5.39601 | 3.248468 | 3.856064 | -2.35 | 5,505,365.848128 | 19.944473 | 8.179989 | 3.774709 | 179.022099 | 25.583495 | 18.535253 | 29.313608 | 0 | 5.90718 | 0 | 9.361637 | 14.951936 | 0 | 0 | 12.132734 | 40.287056 | 17.162611 | 6.32732 | 19.744455 | 45.479791 | 0 | 24.835824 | 0 | 31.084557 | 12.364461 | 46.053742 | 0 | 0 | 10.633577 | 5.817863 | 0 | 22.590871 | 60.998841 | 16.076157 | 3.570182 | 11.791353 | 36.920108 | 0 | 11.163878 | 0 | 134.42 | 30.44698 | 15.007592 | 0 | 0 | 23.526497 | 9.133634 | 24.269412 | 0 | 18.199101 | 54.24275 | 4.736863 | 8.228114 | 2.255617 | 24.719617 | 26.214046 | 1.999949 | 0.015225 | 8.070293 | -2.035135 | 0.551417 | 1.43419 | 0.333333 | 29 | 4 | 10 | 0 | 1 | 1 | 1 | 2 | 3 | 9 | 4 | 11 | 5 | 0 | 1 | 1 | 4 | 0.4082 | 111.799 | 0 | 2 | 2 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O
|
3,667 | 12.026694 | 12.026694 | 0.156707 | -5.370393 | 0.161345 | 709.922 | 660.53 | 709.240261 | 266 | 0 | 0.217498 | -0.725511 | 0.725511 | 0.217498 | 0.826087 | 1.369565 | 1.891304 | 32.254741 | 9.428774 | 2.662951 | -2.628953 | 2.724705 | -2.601475 | 7.809008 | -0.122419 | 3.45384 | 1.507172 | 1,557.780918 | 34.465891 | 27.761188 | 30.210678 | 20.852192 | 16.479235 | 20.479235 | 16.233536 | 19.260376 | 14.042764 | 15.491453 | 11.23974 | 12.755144 | -0.65 | 3,821,597,690.363385 | 36.626062 | 11.713904 | 6.502171 | 274.822311 | 13.65825 | 12.207933 | 0 | 31.197002 | 0 | 0 | 12.549256 | 25.253391 | 0 | 0 | 60.115285 | 114.954793 | 0 | 6.103966 | 51.460897 | 31.197002 | 0 | 0 | 57.167398 | 124.565454 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 57.22354 | 43.746258 | 57.167398 | 106.253555 | 11.649125 | 0 | 0 | 0 | 199.29 | 60.841797 | 38.911641 | 0 | 36.010352 | 23.168709 | 37.174297 | 12.841643 | 6.923737 | 0 | 51.801529 | 8.366171 | 120.54182 | 0 | 0 | 0 | -0.202824 | 1.113434 | 0 | 3.277876 | 15.611928 | -15.925568 | 0.935484 | 46 | 0 | 12 | 5 | 0 | 5 | 0 | 0 | 0 | 12 | 0 | 15 | 11 | 4 | 0 | 4 | 5 | 4.81 | 163.7366 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC1(CCC(C)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C)C)C(C)C
|
3,668 | 12.15607 | 12.15607 | 0.122818 | -5.087639 | 0.171665 | 712.946 | 660.53 | 712.26209 | 266 | 0 | 0.397213 | -0.26352 | 0.397213 | 0.26352 | 0.826087 | 1.369565 | 1.891304 | 32.254741 | 9.428774 | 2.665679 | -2.625993 | 2.724722 | -2.60133 | 7.8099 | -0.122062 | 3.45384 | 1.507172 | 1,557.780918 | 34.465891 | 27.878084 | 30.327574 | 20.852192 | 16.526958 | 20.622403 | 16.291984 | 19.43572 | 14.054012 | 15.525197 | 11.254188 | 12.798488 | -0.65 | 3,821,597,690.363385 | 36.626062 | 11.713904 | 6.502171 | 274.822311 | 0 | 12.207933 | 0 | 0 | 0 | 31.197002 | 13.65825 | 12.549256 | 25.253391 | 0 | 60.115285 | 114.954793 | 0 | 6.103966 | 51.460897 | 31.197002 | 0 | 0 | 57.167398 | 124.565454 | 0 | 11.649125 | 0 | 0 | 0 | 0 | 0 | 0 | 57.22354 | 43.746258 | 57.167398 | 106.253555 | 11.649125 | 0 | 0 | 0 | 190.8 | 60.841797 | 38.911641 | 0 | 36.010352 | 23.168709 | 37.174297 | 12.841643 | 0 | 6.923737 | 47.618443 | 12.549256 | 115.314314 | 0 | 0 | 0 | 0.020492 | 1.332722 | 0 | 4.057129 | 15.782071 | -15.090061 | 0.935484 | 46 | 3 | 12 | 5 | 0 | 5 | 0 | 0 | 0 | 9 | 3 | 15 | 11 | 4 | 0 | 4 | 5 | 5.8378 | 169.2908 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC1(CCC(C)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(C)C
|
3,669 | 12.291485 | 12.291485 | 0.000654 | 0.000654 | 0.758117 | 230.311 | 212.167 | 230.141913 | 90 | 0 | 0.16898 | -0.293741 | 0.293741 | 0.16898 | 1.235294 | 1.941176 | 2.529412 | 16.138897 | 9.953464 | 2.224701 | -2.066082 | 2.247283 | -2.098512 | 6.042183 | 0.093949 | 2.666244 | 2.722787 | 552.347594 | 12.576986 | 10.766777 | 10.766777 | 8.019745 | 6.034963 | 6.034963 | 4.96434 | 4.96434 | 2.884697 | 2.884697 | 1.962223 | 1.962223 | -1.64 | 8,244.026999 | 11.834053 | 4.319294 | 1.971239 | 101.453782 | 0 | 0 | 5.783245 | 0 | 0 | 0 | 4.794537 | 4.515398 | 5.098682 | 0 | 33.761316 | 18.05064 | 12.11475 | 16.77408 | 4.794537 | 11.299946 | 0 | 9.61408 | 5.917906 | 33.612855 | 0 | 35.653324 | 0 | 0 | 0 | 0 | 0 | 0 | 15.397325 | 0 | 5.917906 | 49.664772 | 24.395945 | 0 | 5.516701 | 0 | 34.37 | 0 | 4.794537 | 0 | 17.619057 | 0 | 16.77408 | 0 | 4.515398 | 38.243419 | 18.946156 | 0 | 1.796574 | 0 | 12.291485 | 4.511481 | 2.597593 | 0.433524 | 5.819898 | 1.887222 | 7.995556 | 0 | 0.428571 | 17 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 0 | 3 | 3 | 0 | 0 | 0 | 2 | 3.2964 | 68.4495 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C
|
3,670 | 10.762425 | 10.762425 | 0.418426 | -0.771658 | 0.8216 | 206.285 | 188.141 | 206.13068 | 82 | 0 | 0.310185 | -0.480789 | 0.480789 | 0.310185 | 1.2 | 1.733333 | 2.133333 | 16.366405 | 9.968472 | 2.12354 | -2.085758 | 2.168894 | -2.0688 | 5.749768 | -0.137862 | 2.165507 | 2.759037 | 324.894119 | 11.422285 | 9.52667 | 9.52667 | 7.002908 | 5.320301 | 5.320301 | 4.399478 | 4.399478 | 2.494096 | 2.494096 | 1.556377 | 1.556377 | -1.31 | 1,862.335968 | 11.763046 | 4.96446 | 3.387631 | 90.941754 | 5.106527 | 0 | 0 | 0 | 0 | 5.969305 | 4.794537 | 0 | 0 | 0 | 38.112943 | 30.389368 | 0 | 5.917906 | 9.901065 | 5.969305 | 0 | 0 | 5.917906 | 33.109939 | 0 | 35.392371 | 0 | 0 | 0 | 0 | 0 | 0 | 11.075833 | 11.215359 | 5.917906 | 37.816021 | 24.265468 | 0 | 0 | 0 | 37.3 | 11.887211 | 4.794537 | 0 | 0 | 5.917906 | 11.984273 | 5.563451 | 6.923737 | 24.265468 | 13.847474 | 5.106527 | 0 | 0 | 10.762425 | 8.850157 | 2.140134 | -0.55791 | 7.871574 | 1.043385 | 6.056901 | 0 | 0.461538 | 15 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 2 | 4 | 0 | 0 | 0 | 1 | 3.0732 | 61.0348 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
|
3,671 | 12.129493 | 12.129493 | 0.217705 | -0.266841 | 0.75264 | 297.398 | 274.214 | 297.172879 | 116 | 0 | 0.313015 | -0.458718 | 0.458718 | 0.313015 | 1.090909 | 1.818182 | 2.409091 | 16.533873 | 9.96729 | 2.166028 | -2.125539 | 2.189572 | -2.132319 | 5.771737 | -0.146027 | 2.528566 | 1.921239 | 590.592065 | 15.949383 | 13.451426 | 13.451426 | 10.558551 | 7.713528 | 7.713528 | 5.990026 | 5.990026 | 3.565681 | 3.565681 | 2.303458 | 2.303458 | -2.16 | 91,635.226642 | 16.214667 | 7.736279 | 4.691079 | 131.90275 | 4.736863 | 6.606882 | 0 | 0 | 0 | 5.969305 | 9.778516 | 0 | 0 | 0 | 44.17931 | 42.522102 | 6.196844 | 11.611834 | 9.5314 | 5.969305 | 0 | 4.983979 | 5.917906 | 39.716821 | 0 | 65.482244 | 0 | 0 | 0 | 0 | 0 | 0 | 10.953284 | 22.559104 | 5.917906 | 43.509949 | 48.661413 | 0 | 0 | 0 | 39.19 | 0 | 4.794537 | 0 | 18.494093 | 5.917906 | 17.678201 | 5.563451 | 6.196844 | 37.255573 | 30.964187 | 4.736863 | 5.337636 | 0 | 16.274182 | 0 | 3.043205 | 0.144154 | 13.794549 | 2.74884 | 6.490767 | 0 | 0.368421 | 22 | 0 | 3 | 0 | 0 | 0 | 1 | 1 | 2 | 3 | 0 | 3 | 6 | 0 | 0 | 0 | 2 | 4.127 | 87.432 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2
|
3,672 | 12.272232 | 12.272232 | 0.147107 | -0.147107 | 0.881013 | 311.337 | 294.201 | 311.115758 | 118 | 0 | 0.255891 | -0.49648 | 0.49648 | 0.255891 | 0.956522 | 1.608696 | 2.217391 | 16.486405 | 10.024815 | 2.244683 | -2.127733 | 2.391392 | -2.037296 | 6.346432 | -0.110326 | 2.901317 | 2.175435 | 770.353749 | 16.396977 | 13.174445 | 13.174445 | 11.172565 | 7.100643 | 7.100643 | 5.003314 | 5.003314 | 3.751889 | 3.751889 | 2.601462 | 2.601462 | -2.95 | 239,068.507538 | 14.965359 | 6.042175 | 2.611467 | 134.034736 | 19.527377 | 17.248535 | 0 | 0 | 5.90718 | 0 | 4.794537 | 0 | 0 | 0 | 18.199101 | 12.142387 | 28.956676 | 26.892844 | 19.005126 | 23.243691 | 0 | 0 | 0 | 0 | 26.646181 | 47.525105 | 0 | 17.248535 | 19.527377 | 5.687386 | 17.248535 | 0 | 27.236572 | 4.794537 | 0 | 11.126903 | 36.398202 | 0 | 11.649125 | 0 | 56.79 | 0 | 4.794537 | 0 | 5.90718 | 28.385092 | 11.250838 | 0 | 39.538147 | 24.265468 | 5.316789 | 14.210589 | 16.096636 | 0 | 12.272232 | 2.851679 | 2.92374 | 1.625009 | 11.074891 | 1.776065 | 0 | 4.71308 | 0.166667 | 23 | 1 | 5 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 1 | 5 | 4 | 0 | 0 | 0 | 3 | 3.2051 | 89.0407 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC
|
3,673 | 5.126355 | 5.126355 | 0.837315 | 0.837315 | 0.473732 | 136.198 | 124.102 | 136.100048 | 54 | 0 | 0.013786 | -0.271452 | 0.271452 | 0.013786 | 1.2 | 1.9 | 2.5 | 15.199684 | 10.152521 | 1.864966 | -1.972969 | 1.967331 | -2.237564 | 5.141401 | 0.728332 | 2.029574 | 2.426522 | 171.872282 | 7.234205 | 5.878315 | 5.878315 | 4.931852 | 3.406466 | 3.406466 | 2.189723 | 2.189723 | 1.400837 | 1.400837 | 0.861184 | 0.861184 | -0.86 | 251.667162 | 7.249409 | 4.035942 | 2.169025 | 61.021176 | 0 | 0 | 0 | 0 | 0 | 0 | 11.268462 | 0 | 0 | 0 | 30.331835 | 11.984273 | 6.544756 | 0 | 0 | 0 | 0 | 5.425791 | 5.84267 | 6.420822 | 6.544756 | 35.895287 | 0 | 0 | 11.268462 | 0 | 0 | 0 | 6.544756 | 6.420822 | 0 | 5.563451 | 30.331835 | 0 | 0 | 0 | 38.05 | 0 | 0 | 0 | 0 | 0 | 12.965578 | 5.563451 | 0 | 18.199101 | 17.558526 | 5.84267 | 0 | 0 | 0 | 0 | 3.936037 | 5.126355 | 10.269598 | 0.997361 | 0.837315 | 0 | 0.25 | 10 | 3 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 2 | 2 | 3 | 0 | 0 | 0 | 1 | 0.6924 | 42.3361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CC=C(C=C1)CCNN
|
3,674 | 11.892319 | 11.892319 | 0.061204 | 0.061204 | 0.848967 | 234.343 | 212.167 | 234.173213 | 94 | 0 | 0.238066 | -0.324485 | 0.324485 | 0.238066 | 1.176471 | 1.705882 | 2.176471 | 16.150138 | 10.099693 | 2.094434 | -2.181557 | 2.18622 | -2.327331 | 5.932586 | -0.116793 | 2.307846 | 2.680268 | 363.558642 | 12.836499 | 11.208833 | 11.208833 | 8.078917 | 6.164591 | 6.164591 | 4.276375 | 4.276375 | 3.007185 | 3.007185 | 1.840879 | 1.840879 | -1.35 | 5,511.135253 | 13.713898 | 6.401221 | 3.858201 | 103.822158 | 5.316789 | 0 | 0 | 5.90718 | 0 | 0 | 9.694447 | 0 | 0 | 0 | 32.046576 | 38.06389 | 5.687386 | 6.544756 | 4.794537 | 11.594566 | 0 | 4.89991 | 0 | 27.694949 | 24.951058 | 29.326004 | 0 | 0 | 5.316789 | 5.687386 | 0 | 0 | 30.441359 | 4.794537 | 13.847474 | 24.974377 | 18.199101 | 0 | 0 | 0 | 32.34 | 0 | 4.794537 | 0 | 5.90718 | 6.544756 | 29.903802 | 0 | 0 | 32.046576 | 24.064173 | 0 | 0 | 0 | 13.992457 | 2.996991 | 3.167083 | 0.061204 | 6.0325 | 0 | 10.416432 | 0 | 0.5 | 17 | 1 | 3 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 5 | 0 | 0 | 0 | 1 | 2.58374 | 72.3337 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)CC(=O)NC1=C(C=CC=C1C)C
|
3,675 | 3.289787 | 3.289787 | 0.195787 | 0.195787 | 0.720183 | 163.264 | 146.128 | 163.1361 | 66 | 0 | 0.016196 | -0.314482 | 0.314482 | 0.016196 | 1.166667 | 1.75 | 2.25 | 14.909235 | 9.953361 | 2.137484 | -2.233351 | 2.104808 | -2.377601 | 5.165156 | 0.421855 | 2.055825 | 2.641246 | 226.019245 | 9.027098 | 8.093858 | 8.093858 | 5.638958 | 4.36779 | 4.36779 | 3.796259 | 3.796259 | 2.165667 | 2.165667 | 1.19456 | 1.19456 | -0.82 | 485.174792 | 9.269445 | 3.722971 | 2.665666 | 74.805976 | 5.316789 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.331835 | 32.879419 | 5.538925 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 25.807221 | 7.047672 | 35.895287 | 0 | 0 | 5.316789 | 0 | 0 | 0 | 12.586597 | 6.420822 | 0 | 19.410926 | 30.331835 | 0 | 0 | 0 | 12.03 | 0 | 0 | 0 | 5.538925 | 0 | 6.420822 | 5.563451 | 0 | 7.047672 | 49.496098 | 0 | 0 | 0 | 0 | 3.289787 | 1.581759 | 0 | 10.551787 | 1.07375 | 4.416667 | 2.002917 | 0.454545 | 12 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 3 | 0 | 0 | 0 | 1 | 2.2271 | 53.2847 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)(CC1=CC=CC=C1)NC
|
3,676 | 2.575278 | 2.575278 | 1.156329 | 1.156329 | 0.650359 | 281.443 | 254.227 | 281.21435 | 112 | 0 | -0.001568 | -0.303588 | 0.303588 | 0.001568 | 0.666667 | 1.095238 | 1.47619 | 15.104609 | 10.09163 | 2.023752 | -2.198552 | 2.060703 | -2.259859 | 5.148918 | 0.280932 | 2.552084 | 1.636654 | 432.206305 | 14.752866 | 13.170464 | 13.170464 | 10.381341 | 8.184264 | 8.184264 | 5.612566 | 5.612566 | 4.01245 | 4.01245 | 2.730961 | 2.730961 | -1.6 | 81,462.532968 | 15.782545 | 9.357001 | 6.135767 | 129.167868 | 4.89991 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 67.587408 | 56.444459 | 0 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 32.607024 | 19.634269 | 71.790574 | 0 | 0 | 0 | 0 | 0 | 0 | 24.534179 | 12.841643 | 0 | 30.892283 | 60.663671 | 0 | 0 | 0 | 3.24 | 0 | 0 | 0 | 0 | 0 | 6.544756 | 49.899702 | 0 | 0 | 72.487318 | 0 | 0 | 0 | 2.575278 | 0 | 2.912664 | 0 | 21.615815 | 4.887333 | 5.842244 | 0 | 0.4 | 21 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 1 | 0 | 1 | 9 | 0 | 0 | 0 | 2 | 4.5739 | 91.64 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2
|
3,677 | 12.814889 | 12.814889 | 0.161728 | -1.475401 | 0.25118 | 489.515 | 472.379 | 489.065648 | 172 | 0 | 0.293713 | -0.543195 | 0.543195 | 0.293713 | 1.393939 | 2.151515 | 2.787879 | 32.167942 | 10.016694 | 2.52874 | -2.505511 | 2.410162 | -2.710922 | 8.005482 | -0.301288 | 3.232288 | 1.481728 | 1,122.986246 | 23.534805 | 17.11242 | 18.745413 | 15.917923 | 9.596444 | 11.630797 | 7.032457 | 9.079948 | 5.027205 | 7.463711 | 3.482031 | 5.816953 | -3.39 | 29,518,387.992167 | 22.79148 | 9.621755 | 4.431857 | 195.259757 | 19.954716 | 11.415714 | 0 | 11.260403 | 18.28658 | 0 | 19.283521 | 4.681803 | 0 | 16.860567 | 42.09372 | 15.999875 | 24.116831 | 11.666345 | 29.021539 | 47.779656 | 0 | 30.423953 | 7.047672 | 22.676117 | 11.505707 | 47.165431 | 0 | 0 | 10.423316 | 0 | 0 | 23.52377 | 72.284471 | 30.962684 | 0 | 11.667418 | 46.758416 | 0 | 0 | 0 | 159.44 | 35.303345 | 24.284676 | 0 | 17.922114 | 22.045846 | 4.89991 | 28.205573 | 37.379507 | 0 | 20.842241 | 4.736863 | 6.377314 | 2.553244 | 49.463152 | 25.411679 | 0.726274 | -2.17083 | 7.386757 | -1.23402 | 0.161728 | 1.658035 | 0.315789 | 33 | 1 | 12 | 0 | 2 | 2 | 1 | 1 | 2 | 12 | 1 | 14 | 9 | 0 | 1 | 1 | 4 | -1.3796 | 112.9097 | 1 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 1 | 1 | 4 | 4 | 0 | 0 | 0 | 5 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)[O-]
|
3,678 | 17.011112 | 17.011112 | 0.095263 | -2.011546 | 0.662117 | 434.504 | 403.256 | 434.210467 | 170 | 0 | 0.302566 | -0.457742 | 0.457742 | 0.302566 | 1.290323 | 1.967742 | 2.612903 | 19.147662 | 9.443421 | 2.751272 | -2.621805 | 2.702036 | -2.690802 | 6.009509 | -0.219479 | 2.89144 | 1.757846 | 909.745596 | 22.982763 | 18.482371 | 18.482371 | 14.319075 | 11.023031 | 11.023031 | 10.371294 | 10.371294 | 9.054173 | 9.054173 | 7.41771 | 7.41771 | -1.86 | 5,473,275.634871 | 22.338088 | 6.817266 | 2.652577 | 181.082503 | 14.949918 | 5.601051 | 18.058887 | 5.783245 | 0 | 5.969305 | 14.383612 | 4.390415 | 0 | 0 | 25.496599 | 56.594876 | 23.671624 | 6.103966 | 33.723944 | 17.535795 | 0 | 0 | 28.583699 | 70.752012 | 6.606882 | 23.801165 | 0 | 0 | 0 | 4.390415 | 0 | 0 | 51.729509 | 19.120475 | 28.583699 | 53.378235 | 23.801165 | 0 | 0 | 0 | 100.9 | 58.399002 | 24.596666 | 4.390415 | 18.121973 | 24.835569 | 0 | 19.075777 | 26.847232 | 0 | 0 | 4.736863 | 21.881939 | 0 | 36.157719 | 22.910084 | -5.32677 | -2.803526 | 0 | 4.287852 | 5.892702 | 0 | 0.708333 | 31 | 2 | 6 | 4 | 0 | 4 | 0 | 0 | 0 | 6 | 2 | 7 | 3 | 3 | 0 | 3 | 4 | 2.4665 | 109.4916 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C
|
3,679 | 9.11787 | 9.11787 | 0.209366 | -0.716613 | 0.281879 | 344.58 | 300.228 | 344.329045 | 146 | 0 | 0.100321 | -0.393593 | 0.393593 | 0.100321 | 0.625 | 1 | 1.375 | 16.488007 | 10.038573 | 2.002229 | -2.075463 | 2.13188 | -2.191121 | 4.509511 | 0.005255 | 2.60018 | 2.978273 | 221.129397 | 17.719486 | 16.315055 | 16.315055 | 11.80806 | 10.67538 | 10.67538 | 7.214614 | 7.214614 | 4.663215 | 4.663215 | 3.024297 | 3.024297 | -0.12 | 177,488.292174 | 23.88 | 20.923706 | 19.925704 | 150.740106 | 14.949918 | 6.103966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 103.236062 | 6.420822 | 6.606882 | 13.213764 | 14.949918 | 0 | 0 | 0 | 0 | 115.76085 | 19.820646 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.137667 | 4.736863 | 0 | 109.656883 | 0 | 0 | 0 | 0 | 49.69 | 6.103966 | 0 | 0 | 13.213764 | 6.606882 | 6.420822 | 96.312324 | 0 | 0 | 6.923737 | 14.949918 | 5.295432 | 0 | 0 | 17.766186 | 0 | 0 | 0 | 21.238781 | 3.032934 | 0 | 1 | 24 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 20 | 0 | 0 | 0 | 0 | 5.6177 | 103.4576 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 |
CCCCCCCCCCCCCCCCCCOCC(CO)O
|
3,680 | 10.14351 | 10.14351 | 0.035645 | -0.490041 | 0.839618 | 277.408 | 250.192 | 277.204179 | 112 | 0 | 0.122419 | -0.490536 | 0.490536 | 0.122419 | 1.2 | 1.9 | 2.6 | 16.489913 | 10.036858 | 2.198318 | -2.230055 | 2.325556 | -2.433821 | 5.468393 | 0.075536 | 2.867129 | 1.963688 | 456.54838 | 14.698306 | 13.07064 | 13.07064 | 9.486071 | 7.669771 | 7.669771 | 6.179651 | 6.179651 | 4.058958 | 4.058958 | 2.944261 | 2.944261 | -1.06 | 36,495.687198 | 15.331143 | 6.594721 | 3.525691 | 121.897576 | 15.160179 | 18.46036 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.913841 | 55.866661 | 12.083682 | 0 | 9.84339 | 0 | 0 | 5.316789 | 0 | 65.145062 | 6.606882 | 28.823089 | 0 | 5.749512 | 10.053652 | 0 | 5.749512 | 0 | 29.901057 | 12.841643 | 6.923737 | 43.882388 | 12.132734 | 0 | 0 | 0 | 41.49 | 6.103966 | 5.106527 | 0 | 6.041841 | 12.648723 | 18.591155 | 23.111176 | 0 | 12.990104 | 32.154367 | 4.736863 | 5.878354 | 0 | 0 | 13.453686 | 4.159497 | 0.957312 | 4.574797 | 2.981066 | 8.661955 | 0 | 0.647059 | 20 | 2 | 3 | 1 | 0 | 1 | 1 | 0 | 1 | 3 | 2 | 3 | 6 | 0 | 0 | 0 | 2 | 2.60992 | 82.4395 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O
|
3,681 | 13.119537 | 13.119537 | 0.042182 | -1.034314 | 0.598448 | 465.377 | 439.169 | 464.126963 | 166 | 0 | 0.341222 | -0.481907 | 0.481907 | 0.341222 | 1.129032 | 1.870968 | 2.548387 | 35.498263 | 10.029704 | 2.259157 | -2.321275 | 2.276097 | -2.388022 | 6.415315 | -0.138888 | 3.259613 | 1.797433 | 931.542532 | 22.380104 | 17.390864 | 18.902722 | 14.829408 | 10.197306 | 10.953235 | 7.708298 | 8.522698 | 5.43526 | 6.17429 | 3.74066 | 4.061348 | -2.28 | 9,534,054.953391 | 23.38452 | 10.844353 | 6.597575 | 191.854052 | 19.64321 | 5.749512 | 6.606882 | 5.90718 | 0 | 5.969305 | 4.794537 | 4.794537 | 0 | 0 | 41.400981 | 61.323527 | 13.592428 | 22.507929 | 19.432465 | 35.078365 | 0 | 9.799819 | 0 | 25.304306 | 33.288823 | 63.636739 | 0 | 5.749512 | 4.736863 | 0 | 5.749512 | 23.20188 | 60.071655 | 16.009896 | 0 | 30.010387 | 42.464569 | 10.045267 | 0 | 0 | 70.08 | 12.576187 | 9.589074 | 0 | 18.369842 | 22.339535 | 37.058059 | 0 | 36.21305 | 18.199101 | 4.89991 | 33.04527 | 5.344731 | 12.082849 | 28.047761 | 9.756183 | 1.698604 | -0.607372 | 12.307504 | 2.503896 | 2.291066 | 1.797 | 0.391304 | 31 | 1 | 6 | 0 | 1 | 1 | 2 | 0 | 2 | 4 | 1 | 8 | 9 | 0 | 1 | 1 | 3 | 4.2948 | 120.9238 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl
|
3,682 | 12.155032 | 12.155032 | 0.10057 | -0.129257 | 0.241953 | 525.818 | 470.378 | 525.418195 | 214 | 0 | 0.221805 | -0.507956 | 0.507956 | 0.221805 | 1 | 1.710526 | 2.447368 | 16.269212 | 9.517654 | 2.559774 | -2.528616 | 2.623454 | -2.467678 | 5.752491 | -0.129602 | 3.212023 | 1.186615 | 899.717168 | 27.122745 | 24.596613 | 24.596613 | 18.346391 | 16.086046 | 16.086046 | 13.311248 | 13.311248 | 10.823497 | 10.823497 | 8.48537 | 8.48537 | -1.55 | 323,373,656.046076 | 29.433099 | 13.683323 | 6.771159 | 232.142112 | 15.112965 | 5.749512 | 0 | 5.90718 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 71.280414 | 103.712825 | 20.01325 | 6.103966 | 15.007592 | 5.90718 | 0 | 4.89991 | 23.168709 | 135.023314 | 13.592428 | 29.326004 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 40.716539 | 11.215359 | 23.168709 | 133.625429 | 18.199101 | 0 | 0 | 0 | 60.77 | 0 | 15.007592 | 0 | 11.518957 | 41.749137 | 45.069686 | 75.335119 | 0 | 24.080316 | 19.913841 | 0 | 0 | 0 | 14.059776 | 21.050587 | 2.971154 | 3.327633 | 6.122331 | 19.672121 | 5.43718 | 1.942552 | 0.794118 | 38 | 2 | 4 | 3 | 0 | 3 | 1 | 0 | 1 | 3 | 2 | 4 | 14 | 2 | 0 | 2 | 4 | 7.9948 | 156.3186 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 |
CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)O
|
3,683 | 13.33007 | 13.33007 | 0.005877 | -1.974835 | 0.328347 | 497.5 | 470.284 | 497.168581 | 190 | 0 | 0.197896 | -0.506848 | 0.506848 | 0.197896 | 1.111111 | 1.694444 | 2.25 | 16.693233 | 9.718038 | 2.486201 | -2.416855 | 2.514928 | -2.522613 | 6.301426 | -0.246704 | 2.824682 | 1.664819 | 1,292.805436 | 26.101565 | 19.724919 | 19.724919 | 16.941084 | 11.712981 | 11.712981 | 9.797579 | 9.797579 | 7.49646 | 7.49646 | 5.42301 | 5.42301 | -3.15 | 88,433,172.985812 | 24.540266 | 8.462359 | 3.561724 | 205.808676 | 35.633503 | 17.100074 | 23.639762 | 0 | 0 | 0 | 14.383612 | 0 | 0 | 0 | 24.265468 | 13.847474 | 47.558112 | 29.438802 | 44.283447 | 17.349735 | 0 | 0 | 5.733667 | 69.354757 | 0 | 57.646177 | 0 | 11.499024 | 5.733667 | 0 | 11.499024 | 0 | 67.916696 | 20.689085 | 0 | 75.762867 | 24.265468 | 0 | 0 | 0 | 176.61 | 71.514398 | 34.809721 | 0 | 46.222352 | 0 | 0 | 19.056471 | 19.056471 | 0 | 0 | 15.207393 | 11.757847 | 0 | 39.022624 | 43.820431 | 3.379336 | -3.056913 | 5.402202 | -4.377033 | 2.801506 | 0 | 0.423077 | 36 | 6 | 10 | 2 | 1 | 3 | 2 | 0 | 2 | 10 | 5 | 10 | 3 | 0 | 1 | 1 | 5 | 1.0203 | 123.7906 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 3 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
|
3,684 | 12.455064 | 12.455064 | 0.006138 | -0.256636 | 0.435646 | 338.444 | 308.204 | 338.209324 | 136 | 0 | 0.227501 | -0.489499 | 0.489499 | 0.227501 | 0.75 | 1.208333 | 1.708333 | 16.511972 | 9.89253 | 2.335894 | -2.197831 | 2.283529 | -2.245741 | 6.228781 | -0.12079 | 2.584346 | 2.409195 | 501.886537 | 17.949383 | 15.151275 | 15.151275 | 11.578116 | 8.802774 | 8.802774 | 6.130332 | 6.130332 | 4.429171 | 4.429171 | 2.966972 | 2.966972 | -1.62 | 177,017.332258 | 20.424683 | 11.025322 | 5.47814 | 144.26754 | 14.580253 | 0 | 0 | 23.08482 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 38.52493 | 26.186202 | 17.753091 | 14.219595 | 24.169328 | 11.56649 | 0 | 0 | 0 | 64.711132 | 20.826477 | 22.664539 | 0 | 0 | 0 | 0 | 0 | 0 | 37.499494 | 19.0628 | 0 | 64.711132 | 22.664539 | 0 | 0 | 0 | 72.83 | 0 | 9.589074 | 0 | 29.691702 | 17.567031 | 32.104108 | 33.48206 | 6.923737 | 0 | 0 | 14.580253 | 10.108199 | 0 | 24.706282 | 8.717201 | 1.02986 | -0.456575 | 0 | 9.173747 | 1.964376 | 2.756909 | 0.684211 | 24 | 1 | 5 | 1 | 0 | 1 | 0 | 0 | 0 | 5 | 1 | 5 | 12 | 0 | 0 | 0 | 1 | 3.4623 | 92.3968 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 |
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
|
3,685 | 11.560871 | 11.560871 | 0.201644 | -0.818065 | 0.57803 | 354.1 | 343.012 | 353.971269 | 94 | 0 | 0.330007 | -0.393569 | 0.393569 | 0.330007 | 1.588235 | 2.294118 | 2.882353 | 126.912704 | 10.170004 | 2.34496 | -2.13756 | 2.266551 | -2.332498 | 14.111908 | -0.04595 | 2.645469 | 2.335396 | 524.852878 | 12.576986 | 8.667965 | 10.825463 | 8.024076 | 4.97982 | 6.058569 | 3.758393 | 4.920583 | 2.618683 | 3.387101 | 1.724878 | 2.159798 | -0.71 | 7,965.508655 | 12.739315 | 4.881736 | 2.436856 | 109.186445 | 14.949918 | 12.331868 | 0 | 0 | 5.559267 | 5.689743 | 14.345615 | 4.794537 | 0 | 0 | 0 | 22.590871 | 12.617665 | 16.281031 | 14.949918 | 22.590871 | 0 | 9.551078 | 0 | 24.856656 | 6.606882 | 30.605111 | 0 | 0 | 11.24901 | 0 | 0 | 22.590871 | 38.578948 | 4.736863 | 3.570182 | 12.648723 | 15.785918 | 0 | 0 | 0 | 104.55 | 29.684844 | 14.695602 | 0 | 13.027704 | 3.570182 | 0 | 10.763943 | 22.590871 | 0 | 4.983979 | 9.84339 | 6.88694 | 1.80199 | 24.897879 | 18.498728 | -1.04601 | 0 | 0 | -0.606892 | -0.312636 | 0 | 0.555556 | 17 | 3 | 7 | 0 | 1 | 1 | 0 | 1 | 1 | 6 | 3 | 8 | 2 | 0 | 1 | 1 | 2 | -1.2181 | 65.6593 | 0 | 2 | 2 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O
|
3,686 | 11.625895 | 11.625895 | 0.197315 | -3.410694 | 0.710866 | 232.692 | 223.62 | 232.007326 | 76 | 0 | 0.243886 | -0.368071 | 0.368071 | 0.243886 | 1.428571 | 2.142857 | 2.857143 | 35.495691 | 10.281746 | 2.260712 | -2.246271 | 2.277991 | -2.419895 | 7.893688 | 0.565488 | 2.049622 | 2.647014 | 472.229665 | 10.344935 | 7.41211 | 8.984536 | 6.488 | 4.073298 | 5.934426 | 3.127795 | 5.246633 | 1.937111 | 3.752857 | 1.396676 | 2.983417 | -0.78 | 1,297.410904 | 9.762806 | 3.115795 | 1.581679 | 87.319223 | 5.316789 | 4.895483 | 0 | 10.023291 | 0 | 0 | 0 | 8.417797 | 4.722095 | 0 | 11.60094 | 25.122838 | 5.022633 | 11.853162 | 8.417797 | 27.311617 | 0 | 4.722095 | 0 | 17.984996 | 5.316789 | 23.221735 | 0 | 0 | 10.038883 | 5.687386 | 0 | 11.60094 | 14.583573 | 10.023291 | 0 | 6.923737 | 23.094585 | 5.022633 | 0 | 0 | 58.2 | 10.023291 | 8.417797 | 0 | 11.061259 | 10.71002 | 0 | 6.066367 | 19.056471 | 0 | 10.038883 | 11.60094 | 25.693241 | 5.720324 | 0.197315 | 3.401592 | 0.583935 | 0 | 4.741674 | -0.297523 | 1.731247 | -3.410694 | 0.25 | 14 | 2 | 4 | 0 | 1 | 1 | 1 | 0 | 1 | 3 | 2 | 6 | 0 | 0 | 0 | 0 | 2 | 1.3898 | 54.8582 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1
|
3,687 | 10.609979 | 10.609979 | 0.090017 | -0.51734 | 0.879332 | 325.452 | 298.236 | 325.204179 | 128 | 0 | 0.115098 | -0.507967 | 0.507967 | 0.115098 | 1 | 1.625 | 2.25 | 16.269525 | 9.886715 | 2.270883 | -2.377915 | 2.276628 | -2.427589 | 5.275341 | 0.037309 | 2.625891 | 1.526443 | 618.046821 | 16.940947 | 14.305378 | 14.305378 | 11.63103 | 8.882168 | 8.882168 | 6.94604 | 6.94604 | 5.283841 | 5.283841 | 3.661461 | 3.661461 | -1.84 | 364,347.679692 | 16.998368 | 7.821097 | 4.163709 | 144.115446 | 10.213055 | 5.749512 | 0 | 0 | 0 | 0 | 4.89991 | 0 | 0 | 0 | 42.464569 | 68.453258 | 6.041841 | 6.103966 | 10.213055 | 0 | 0 | 4.89991 | 5.917906 | 38.332009 | 13.089513 | 65.724207 | 0 | 5.749512 | 0 | 0 | 5.749512 | 0 | 34.244318 | 6.420822 | 5.917906 | 36.99625 | 54.597304 | 0 | 0 | 0 | 43.7 | 6.103966 | 10.213055 | 0 | 11.791353 | 0 | 30.991692 | 18.405095 | 24.265468 | 0 | 42.155482 | 0 | 0 | 0 | 2.387914 | 19.993969 | 2.291514 | 0.974069 | 17.686036 | 3.003138 | 4.16336 | 0 | 0.428571 | 24 | 2 | 3 | 0 | 1 | 1 | 2 | 0 | 2 | 3 | 2 | 3 | 5 | 0 | 1 | 1 | 3 | 3.7688 | 96.9716 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3
|
3,688 | 12.188549 | 12.188549 | 0.418715 | -2.842184 | 0.605721 | 261.089 | 245.969 | 260.02482 | 84 | 0 | 0.342984 | -0.305966 | 0.342984 | 0.305966 | 1.428571 | 2.214286 | 2.857143 | 35.496753 | 10.434556 | 2.331966 | -2.339392 | 2.482468 | -2.359848 | 7.539254 | 0.203452 | 2.192901 | 2.545009 | 215.866476 | 10.441311 | 7.9166 | 10.322885 | 6.726492 | 4.597962 | 7.244517 | 2.946928 | 5.883787 | 1.947937 | 4.606453 | 1.318848 | 3.860557 | 0.69 | 1,429.771776 | 12.758074 | 6.311144 | 3.368384 | 94.441535 | 4.523747 | 0 | 0 | 0 | 0 | 7.67028 | 4.565048 | 9.757711 | 0 | 23.20188 | 0 | 6.420822 | 31.394276 | 6.606882 | 9.088795 | 30.87216 | 0 | 9.757711 | 0 | 6.420822 | 38.001158 | 0 | 0 | 0 | 5.087295 | 0 | 0 | 30.87216 | 42.671574 | 9.088795 | 0 | 6.420822 | 0 | 0 | 0 | 0 | 41.57 | 7.67028 | 4.565048 | 0 | 0 | 31.456402 | 12.965578 | 0 | 4.670416 | 0 | 5.087295 | 27.725627 | 19.248179 | 11.147771 | 0 | 2.851219 | 0 | 0.872986 | 0 | 0.892296 | 2.357511 | -2.842184 | 1 | 14 | 1 | 4 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 1 | 7 | 5 | 0 | 1 | 1 | 1 | 1.884 | 59.1912 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CN(P(=O)(OC1)NCCCl)CCCl
|
3,689 | 12.758384 | 12.758384 | 0.019146 | -0.542289 | 0.588094 | 358.478 | 328.238 | 358.214409 | 142 | 0 | 0.227019 | -0.503832 | 0.503832 | 0.227019 | 1.307692 | 2 | 2.653846 | 16.473047 | 9.456267 | 2.54497 | -2.585597 | 2.627659 | -2.504685 | 6.204093 | -0.120379 | 2.606362 | 2.008663 | 728.42428 | 19.275656 | 16.353757 | 16.353757 | 12.146737 | 9.599217 | 9.599217 | 8.8214 | 8.8214 | 7.623535 | 7.623535 | 5.620016 | 5.620016 | -1.84 | 501,912.362546 | 18.93645 | 6.398481 | 2.652566 | 155.547556 | 9.84339 | 0 | 11.51833 | 11.56649 | 0 | 0 | 9.589074 | 0 | 0 | 0 | 32.923252 | 61.190723 | 11.649125 | 7.109798 | 19.432465 | 11.56649 | 0 | 0 | 22.665793 | 59.296141 | 7.109798 | 35.319495 | 0 | 0 | 0 | 0 | 0 | 0 | 23.782815 | 14.325937 | 22.665793 | 59.296141 | 35.319495 | 0 | 0 | 0 | 63.6 | 11.54241 | 14.695602 | 0 | 27.945495 | 18.256634 | 38.180128 | 12.682902 | 0 | 0 | 27.350147 | 4.736863 | 5.076186 | 0 | 24.872528 | 10.356331 | 1.417688 | -0.511331 | 0 | 6.945108 | 11.131048 | 1.379109 | 0.636364 | 26 | 1 | 4 | 3 | 0 | 3 | 0 | 0 | 0 | 4 | 1 | 4 | 3 | 2 | 0 | 2 | 3 | 4.6695 | 100.4708 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C
|
3,690 | 6.938009 | 6.938009 | 0.170848 | 0.170848 | 0.458337 | 170.241 | 160.161 | 170.062617 | 60 | 0 | 0.150561 | -0.378716 | 0.378716 | 0.150561 | 1.818182 | 2.636364 | 3.181818 | 32.166576 | 10.373829 | 1.941525 | -1.947665 | 2.018035 | -2.04915 | 8.131755 | 1.078489 | 2.386135 | 2.187497 | 218.495972 | 8.104448 | 6.001726 | 6.818223 | 5.287694 | 3.228776 | 4.214374 | 2.039559 | 3.176308 | 1.183817 | 1.903069 | 0.69235 | 1.234238 | -0.97 | 424.732096 | 8.129701 | 4.023348 | 3.083665 | 69.10339 | 10.717646 | 0 | 5.167652 | 0 | 0 | 0 | 5.409284 | 4.983979 | 0 | 0 | 11.761885 | 6.420822 | 17.643625 | 6.32732 | 0 | 16.929537 | 5.409284 | 9.967957 | 5.733667 | 6.420822 | 5.752854 | 18.218092 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 20.888462 | 6.420822 | 5.409284 | 5.693928 | 12.524164 | 0 | 0 | 0 | 78.55 | 0 | 0 | 0 | 5.167652 | 0 | 17.867603 | 11.761885 | 12.524164 | 0 | 9.967957 | 11.142951 | 0 | 1.342824 | 6.845324 | 7.108856 | 6.234507 | 0.83088 | 0 | 4.304276 | 0 | 0 | 0.333333 | 11 | 4 | 4 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 3 | 5 | 3 | 0 | 0 | 0 | 1 | 0.57887 | 46.6638 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(NC=N1)CCSC(=N)N
|
3,691 | 12.806813 | 12.806813 | 0.08141 | -1.255305 | 0.585861 | 405.451 | 378.235 | 405.189986 | 158 | 0 | 0.328351 | -0.479649 | 0.479649 | 0.328351 | 1.275862 | 1.931034 | 2.517241 | 16.533971 | 10.041528 | 2.448944 | -2.256116 | 2.167481 | -2.543723 | 6.023566 | -0.148374 | 2.998771 | 2.094453 | 753.843247 | 21.551677 | 16.830112 | 16.830112 | 13.756127 | 9.53393 | 9.53393 | 6.942635 | 6.942635 | 4.770833 | 4.770833 | 3.222218 | 3.222218 | -2.94 | 2,285,735.277493 | 22.350177 | 10.014626 | 5.536618 | 169.158158 | 14.7433 | 6.041841 | 6.041841 | 5.90718 | 0 | 17.969725 | 14.905863 | 14.488984 | 0 | 0 | 30.331835 | 32.252569 | 7.047672 | 19.193479 | 29.021539 | 23.876905 | 0 | 15.116608 | 0 | 44.81464 | 20.19931 | 35.895287 | 0 | 0 | 5.316789 | 4.794537 | 0 | 0 | 77.108085 | 25.541296 | 0 | 25.831748 | 30.331835 | 0 | 0 | 0 | 116.25 | 42.002427 | 24.284676 | 0 | 13.151638 | 12.841643 | 10.463361 | 18.871319 | 6.923737 | 30.331835 | 5.316789 | 4.736863 | 5.100472 | 0 | 50.763474 | 12.246865 | 1.032282 | -2.446517 | 5.923868 | 0.970278 | 3.307167 | 1.435443 | 0.5 | 29 | 2 | 9 | 0 | 1 | 1 | 1 | 0 | 1 | 6 | 2 | 9 | 9 | 0 | 1 | 1 | 2 | 0.8762 | 104.0775 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 4 | 3 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C(CN(C2=O)C)C(=O)O
|
3,692 | 11.193049 | 11.193049 | 0.101137 | -1.062437 | 0.207188 | 301.368 | 282.216 | 301.109627 | 112 | 0 | 0.352295 | -0.476554 | 0.476554 | 0.352295 | 1.7 | 2.4 | 2.9 | 32.166557 | 9.949588 | 2.344236 | -2.213079 | 2.322105 | -2.389242 | 8.026751 | -0.132873 | 2.789984 | 2.710339 | 422.925497 | 15.120956 | 11.151808 | 11.968304 | 9.506438 | 6.200018 | 7.185617 | 4.416034 | 5.605757 | 3.008618 | 4.114569 | 2.003952 | 3.03503 | -1.54 | 26,610.864138 | 16.514171 | 7.906622 | 4.240226 | 120.877877 | 26.058048 | 11.9832 | 0 | 0 | 0 | 5.969305 | 4.992405 | 4.794537 | 0 | 11.761885 | 0 | 6.923737 | 23.120653 | 24.905164 | 19.802129 | 30.355886 | 0 | 5.316789 | 16.643978 | 25.490366 | 12.29761 | 10.602176 | 0 | 0 | 11.050456 | 0 | 0 | 11.761885 | 53.250473 | 9.589074 | 5.917906 | 13.344559 | 15.594581 | 0 | 0 | 0 | 125.01 | 17.991178 | 14.695602 | 0 | 11.73888 | 29.909729 | 0 | 25.024158 | 0 | 0 | 10.309193 | 10.840195 | 0 | 1.373206 | 26.718463 | 21.534413 | 5.226471 | -1.091346 | -0.389713 | 1.449904 | 2.011935 | 0 | 0.583333 | 20 | 5 | 7 | 0 | 1 | 1 | 0 | 0 | 0 | 6 | 4 | 8 | 8 | 0 | 0 | 0 | 1 | -0.4394 | 77.4417 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCN=CN)O
|
3,693 | 11.940507 | 11.940507 | 0.054285 | -1.102112 | 0.266212 | 299.352 | 282.216 | 299.093977 | 110 | 0 | 0.352951 | -0.476539 | 0.476539 | 0.352951 | 1.7 | 2.4 | 2.95 | 32.166557 | 9.833875 | 2.561486 | -2.440384 | 2.463581 | -2.613539 | 8.02678 | -0.16064 | 2.685859 | 2.107761 | 489.094107 | 14.861443 | 11.021671 | 11.838168 | 9.48527 | 6.290519 | 7.276118 | 4.726748 | 5.916471 | 3.492709 | 4.587885 | 2.655841 | 3.709925 | -1.54 | 26,780.702272 | 14.860537 | 5.840286 | 2.403239 | 120.082018 | 20.846632 | 5.697039 | 0 | 5.90718 | 0 | 5.969305 | 9.786942 | 4.794537 | 0 | 11.761885 | 0 | 6.923737 | 17.078812 | 30.947005 | 19.802129 | 29.976905 | 0 | 4.89991 | 16.643978 | 25.490366 | 12.29761 | 10.602176 | 0 | 0 | 5.733667 | 0 | 0 | 11.761885 | 57.771402 | 9.589074 | 5.917906 | 13.344559 | 15.594581 | 0 | 0 | 0 | 116.22 | 17.991178 | 19.802129 | 0 | 17.64606 | 23.623568 | 0 | 23.00033 | 6.923737 | 0 | 4.992405 | 5.733667 | 0 | 1.377676 | 29.104215 | 18.867418 | 5.188636 | -1.300292 | -0.227676 | 0.936991 | 2.053032 | 0 | 0.583333 | 20 | 4 | 7 | 0 | 2 | 2 | 0 | 0 | 0 | 5 | 3 | 8 | 6 | 0 | 1 | 1 | 2 | -0.3857 | 75.088 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 1 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
|
3,694 | 2.515046 | 2.515046 | 1.075602 | 1.075602 | 0.838462 | 280.415 | 256.223 | 280.193949 | 110 | 0 | 0.044296 | -0.340991 | 0.340991 | 0.044296 | 0.857143 | 1.380952 | 1.904762 | 15.147532 | 10.049506 | 2.18933 | -2.271677 | 2.352514 | -2.234606 | 5.7053 | 0.402341 | 2.650349 | 1.946086 | 556.520278 | 14.65649 | 13.048763 | 13.048763 | 10.25402 | 7.835904 | 7.835904 | 6.065892 | 6.065892 | 4.215548 | 4.215548 | 3.156169 | 3.156169 | -1.8 | 89,136.522508 | 14.150516 | 6.314843 | 3.108345 | 127.556928 | 9.799819 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36.398202 | 63.162202 | 17.919529 | 0 | 0 | 11.374773 | 0 | 4.89991 | 0 | 19.262465 | 32.084767 | 59.65784 | 0 | 0 | 4.89991 | 11.374773 | 0 | 0 | 32.084767 | 12.841643 | 0 | 17.547725 | 48.530937 | 0 | 0 | 0 | 6.48 | 0 | 0 | 0 | 0 | 0 | 25.931156 | 28.922497 | 0 | 0 | 72.4261 | 0 | 0 | 0 | 4.774601 | 0 | 5.721776 | 0 | 17.733701 | 3.448813 | 2.201429 | 4.286347 | 0.368421 | 21 | 0 | 2 | 0 | 1 | 1 | 2 | 0 | 2 | 2 | 0 | 2 | 4 | 0 | 0 | 0 | 3 | 3.875 | 90.469 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
|
3,695 | 11.769549 | 11.769549 | 0.108548 | -4.707658 | 0.27256 | 361.251 | 345.123 | 361.078734 | 132 | 0 | 0.469134 | -0.388624 | 0.469134 | 0.388624 | 1.291667 | 2 | 2.666667 | 31.204462 | 10.026657 | 2.431698 | -2.152911 | 2.37501 | -2.362923 | 7.458307 | 0.019228 | 2.995024 | 1.90169 | 860.054853 | 17.6459 | 12.079235 | 12.973662 | 11.170522 | 6.861858 | 8.392155 | 5.439572 | 6.678925 | 3.854264 | 4.339685 | 2.769388 | 3.124182 | -1.79 | 229,769.225951 | 17.0467 | 5.933613 | 3.079742 | 133.471769 | 41.018291 | 11.620667 | 0 | 5.948339 | 5.559267 | 7.822697 | 9.318284 | 4.565048 | 4.983979 | 0 | 0 | 0 | 11.760295 | 30.311231 | 29.088673 | 24.804438 | 0 | 20.268724 | 0 | 24.291614 | 12.340549 | 22.114099 | 0 | 0 | 16.609723 | 5.948339 | 0 | 7.822697 | 59.808469 | 9.088795 | 0 | 11.605292 | 10.991381 | 0 | 11.033401 | 0 | 206.81 | 44.28046 | 19.57264 | 0 | 11.46504 | 11.080152 | 0 | 6.196844 | 0 | 0 | 24.792471 | 15.520491 | 15.131705 | 0 | 38.207011 | 23.0774 | 5.816599 | -0.108548 | -1.745322 | -1.186638 | -0.512327 | -4.707658 | 0.454545 | 24 | 9 | 12 | 0 | 1 | 1 | 0 | 2 | 2 | 8 | 8 | 13 | 4 | 0 | 1 | 1 | 3 | -2.3226 | 80.8012 | 0 | 2 | 2 | 1 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=C(C2=C(N1)C(=O)N=C(N2)N)C3C(C(C(N3)COP(=O)(O)O)O)O
|
3,696 | 11.009622 | 11.009622 | 0.221585 | -0.261291 | 0.699644 | 187.202 | 178.13 | 187.074562 | 70 | 0 | 0.270598 | -0.39425 | 0.39425 | 0.270598 | 1.214286 | 1.928571 | 2.571429 | 16.138494 | 10.106934 | 1.988663 | -2.001912 | 2.16444 | -2.099017 | 5.645354 | 1.240992 | 2.234126 | 2.53683 | 490.220339 | 9.966255 | 7.396914 | 7.396914 | 6.770857 | 4.157915 | 4.157915 | 2.908709 | 2.908709 | 1.945612 | 1.945612 | 1.212407 | 1.212407 | -2.1 | 2,135.824837 | 8.496118 | 3.334194 | 1.495355 | 80.429206 | 10.717646 | 0 | 0 | 0 | 5.559267 | 0 | 9.778516 | 0 | 0 | 0 | 0 | 23.762553 | 24.153982 | 5.687386 | 0 | 5.687386 | 0 | 9.967957 | 0 | 0 | 5.733667 | 47.143436 | 0 | 11.126903 | 11.292934 | 5.687386 | 0 | 0 | 9.967957 | 0 | 0 | 0 | 41.584169 | 0 | 11.126903 | 0 | 71.77 | 0 | 4.794537 | 0 | 11.246653 | 0 | 11.126903 | 0 | 24.656898 | 12.132734 | 9.967957 | 5.733667 | 0 | 0 | 17.482982 | 0 | 7.313015 | 0 | 5.355502 | 5.015167 | 0 | 0 | 0 | 14 | 3 | 4 | 0 | 0 | 0 | 0 | 2 | 2 | 3 | 2 | 4 | 1 | 0 | 0 | 0 | 2 | 1.0191 | 54.7061 | 0 | 0 | 0 | 1 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1=CN=CC=C1C2=CNC(=O)C(=C2)N
|
3,697 | 11.077453 | 11.077453 | 0.233565 | -4.852419 | 0.384318 | 287.189 | 268.037 | 287.068761 | 102 | 0 | 0.354264 | -0.322874 | 0.354264 | 0.322874 | 0.882353 | 1.294118 | 1.647059 | 31.243757 | 10.115179 | 2.43809 | -2.254996 | 2.581075 | -2.373863 | 7.70279 | 0.314831 | 2.377868 | 2.724069 | 306.907105 | 13.104448 | 9.397119 | 11.185974 | 7.710343 | 5.575393 | 8.938485 | 4.407006 | 8.203529 | 2.877135 | 6.254696 | 2.04699 | 4.424598 | 0.26 | 3,690.450857 | 15.317937 | 5.93421 | 5.181946 | 99.940693 | 19.573646 | 0 | 0 | 5.524018 | 0 | 15.191525 | 14.446885 | 0 | 0 | 0 | 25.683286 | 12.841643 | 6.041841 | 0 | 28.703743 | 15.191525 | 0 | 5.316789 | 0 | 50.090788 | 0 | 0 | 0 | 0 | 5.316789 | 0 | 0 | 15.191525 | 31.139505 | 9.130097 | 0 | 38.52493 | 0 | 0 | 0 | 0 | 127.09 | 20.715542 | 9.130097 | 0 | 6.041841 | 12.841643 | 25.683286 | 0 | 0 | 0 | 5.316789 | 19.573646 | 22.154906 | 0 | 35.881546 | 2.449599 | -2.071204 | 0 | -0.233565 | 5.301334 | 0 | -9.704837 | 1 | 17 | 5 | 7 | 1 | 0 | 1 | 0 | 0 | 0 | 3 | 5 | 9 | 4 | 1 | 0 | 1 | 1 | 0.9378 | 62.5019 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O
|
3,698 | 12.83246 | 12.83246 | 0.100154 | -0.100154 | 0.661214 | 339.391 | 318.223 | 339.147058 | 130 | 0 | 0.191375 | -0.507407 | 0.507407 | 0.191375 | 1.12 | 1.76 | 2.32 | 16.508528 | 10.019482 | 2.305141 | -2.125575 | 2.428237 | -2.043071 | 6.187708 | 0.103627 | 2.879344 | 2.076628 | 889.392665 | 18.3006 | 14.765817 | 14.765817 | 11.866611 | 7.957659 | 7.957659 | 6.238658 | 6.238658 | 4.542134 | 4.542134 | 3.32143 | 3.32143 | -2.95 | 430,554.091479 | 16.892061 | 6.164593 | 2.714384 | 146.235337 | 20.313921 | 5.749512 | 17.282269 | 0 | 0 | 0 | 4.794537 | 0 | 0 | 0 | 0 | 60.376402 | 11.993926 | 25.470433 | 19.37479 | 17.546651 | 0 | 0 | 0 | 20.268296 | 19.953263 | 51.589463 | 0 | 17.248535 | 15.207393 | 5.687386 | 17.248535 | 0 | 25.109367 | 6.420822 | 13.847474 | 32.611795 | 23.772206 | 0 | 6.07602 | 0 | 81.78 | 0 | 9.901065 | 0 | 11.532757 | 34.743788 | 22.253806 | 7.109798 | 13.176165 | 32.056229 | 0 | 15.207393 | 10.601468 | 0 | 12.83246 | 9.905394 | 10.854527 | 1.078732 | 5.516702 | 2.331209 | 3.673167 | 3.039674 | 0.25 | 25 | 3 | 5 | 1 | 0 | 1 | 2 | 0 | 2 | 5 | 2 | 5 | 3 | 0 | 0 | 0 | 3 | 3.43084 | 97.5507 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC1=CC(=CC(=C1O)C)C=C2CC3=CC(=C(C(=C3C2=O)N)OC)OC
|
3,699 | 13.62494 | 13.62494 | 0.045762 | -0.798502 | 0.223964 | 493.688 | 450.344 | 493.319209 | 196 | 0 | 0.308352 | -0.480963 | 0.480963 | 0.308352 | 1.194444 | 2 | 2.666667 | 16.503639 | 9.675199 | 2.454169 | -2.375112 | 2.494751 | -2.399725 | 5.967068 | -0.152388 | 3.561029 | 1.55184 | 990.223799 | 25.819262 | 22.229554 | 22.229554 | 17.349774 | 13.965686 | 13.965686 | 11.179681 | 11.179681 | 9.140837 | 9.140837 | 6.884168 | 6.884168 | -2.4 | 158,304,690.613558 | 26.657064 | 11.765768 | 5.462284 | 215.638521 | 14.827369 | 0 | 5.783245 | 0 | 0 | 5.969305 | 9.589074 | 0 | 0 | 0 | 57.572134 | 80.405308 | 18.032656 | 23.819767 | 19.432465 | 11.75255 | 0 | 4.983979 | 41.425342 | 78.427811 | 0 | 59.976711 | 0 | 0 | 0 | 0 | 0 | 0 | 34.050989 | 9.5314 | 41.425342 | 76.708344 | 54.282783 | 0 | 0 | 0 | 79.39 | 11.887211 | 14.695602 | 0 | 29.82699 | 29.365552 | 25.683286 | 18.414748 | 6.923737 | 18.329578 | 56.135291 | 4.736863 | 6.351346 | 0 | 28.289751 | 9.460983 | 1.900993 | 0.845873 | 3.797544 | 18.688662 | 8.331515 | 0 | 0.612903 | 36 | 2 | 5 | 2 | 1 | 3 | 0 | 1 | 1 | 3 | 2 | 5 | 9 | 1 | 1 | 2 | 4 | 6.849 | 142.611 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1CCC2C1C=CC(C2C(=O)C3=CC=CN3)C=CC=C(CC)C4C(CCC(O4)C(C)C(=O)O)C
|
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