SMILES
stringlengths 18
92
| Deep SMILES
stringlengths 17
96
| SELFIES
stringlengths 64
292
| SAFE
stringlengths 22
109
| Albuterol_Similarity
float64 0.08
0.64
| Amlodipine_MPO
float64 0
0.57
| Celecoxib_Rediscovery
float64 0
0.41
| Deco Hop
float64 0.25
0.62
| DRD2
float64 0
1
| Fexofenadine_MPO
float64 0
0.7
| GSK3B
float64 0
0.84
| Isomers_C7H8N2O2
float64 0
0.74
| Isomers_C9H10N2O2PF2Cl
float64 0
0.87
| JNK3
float64 0
0.43
| Median 1
float64 0
0.23
| Median 2
float64 0.01
0.21
| Mestranol_Similarity
float64 0.02
0.51
| Osimertinib_MPO
float64 0
0.8
| Perindopril_MPO
float64 0
0.48
| Ranolazine_MPO
float64 0
0.15
| Scaffold Hop
float64 0.33
0.52
| Sitagliptin_MPO
float64 0
0.44
| Thiothixene_Rediscovery
float64 0.01
0.4
| Troglitazone_Rediscovery
float64 0.02
0.28
| Valsartan_SMARTS
float64 0
0
| Zaleplon_MPO
float64 0
0.54
| docking_parp1
float64 -11.6
10k
| docking_fa7
float64 -9.7
10k
| docking_5ht1b
float64 -11.7
10k
| docking_jak2
float64 -11.1
10k
| docking_braf
float64 -11.2
10k
| QED
float64 0.11
0.95
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(CC(=O)NC(C)(C)C)C(=O)[C@@H]1NCC12CCCC2
|
CNCC=O)NCC)C)C)))))C=O)[C@@H]NCC4CCCC5
|
[C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][N][C][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1]
|
[C@@H]17NCC12CCCC2.C5C3=O.C6(C)(C)C.CN45.C47=O.N36
| 0.20155 | 0.116821 | 0.033058 | 0.507211 | 0.001123 | 0.117583 | 0.03 | 0 | 0 | 0 | 0.112326 | 0.059382 | 0.159864 | 0.095501 | 0.007754 | 0.003889 | 0.344229 | 0.000103 | 0.094488 | 0.102362 | 0 | 0.000483 | -6.7 | -5.3 | -6.9 | -6.5 | -6.6 | 0.807509 |
COc1cc(CN2C[C@@H]3C(CNC(=O)[C@@H]4CC4(C)C)[C@H]3C2)on1
|
COcccCNC[C@@H]CCNC=O)[C@@H]CC3C)C)))))))[C@H]3C6)))))))on5
|
[C][O][C][C][=C][Branch2][Ring1][=N][C][N][C][C@@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C@H1][Ring1][N][C][Ring1][#C][O][N][=Ring2][Ring1][Branch1]
|
N17C[C@@H]2C%11[C@H]2C1.c16cc%10on1.[C@@H]19CC1(C)C.C59=O.CO6.C7%10.C8%11.N58
| 0.212766 | 0.122143 | 0.062992 | 0.517638 | 0.006969 | 0.219245 | 0.02 | 0 | 0 | 0.01 | 0.125988 | 0.082649 | 0.240271 | 0.183966 | 0.139633 | 0.011563 | 0.359987 | 0.010987 | 0.11194 | 0.119403 | 0 | 0.00551 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.860973 |
CCO[C@H](CCN(C)C)CNC(=O)[C@H]1NCCC1(C)C
|
CCO[C@H]CCNC)C))))CNC=O)[C@H]NCCC5C)C
|
[C][C][O][C@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][N][C][C][C][Ring1][Branch1][Branch1][C][C][C]
|
[C@H]17NCCC1(C)C.[C@H]4(C6)CC5.N5(C)C.C27=O.CC3.O34.N26
| 0.20155 | 0.006586 | 0.01626 | 0.510946 | 0.003422 | 0.050316 | 0.01 | 0 | 0 | 0.01 | 0.118624 | 0.055216 | 0.179156 | 0.046058 | 0.007512 | 0.003011 | 0.349873 | 0.000001 | 0.085938 | 0.12 | 0 | 0.000002 | -6.3 | -5.7 | -6.2 | -6.1 | -6.7 | 0.69404 |
C[C@H](c1nnnn1C)N1CC(N(C)C(=O)c2ccon2)C1
|
C[C@H]cnnnn5C))))))NCCNC)C=O)cccon5)))))))C4
|
[C][C@H1][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][N][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=N]
|
c17nnnn1C.N14CC5C1.c16ccon1.C[C@@H]47.N35C.C36=O
| 0.245211 | 0.312348 | 0.075 | 0.527001 | 0.002157 | 0.44354 | 0.05 | 0 | 0.00058 | 0.01 | 0.101266 | 0.092657 | 0.132686 | 0.674514 | 0.320256 | 0.000706 | 0.374135 | 0 | 0.125984 | 0.099237 | 0 | 0.012418 | -7.6 | -6.1 | -7.3 | -7.2 | -7.1 | 0.764098 |
Cc1cc(-c2nccc(C#N)c2C)cc(C)c1C(=O)O
|
Cccc-cncccC#N))c6C)))))))ccC)c6C=O)O
|
[C][C][=C][C][Branch1][=C][C][=N][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][Branch1][C][C][=C][Ring1][S][C][=Branch1][C][=O][O]
|
Cc1cc4cc(C)c13.c14nccc(C#N)c1C.C3(=O)O
| 0.238095 | 0.146826 | 0.157407 | 0.529996 | 0.001467 | 0.328755 | 0.07 | 0 | 0.005499 | 0.02 | 0.056971 | 0.099187 | 0.0978 | 0.162895 | 0.261488 | 0.081709 | 0.378661 | 0.00177 | 0.130081 | 0.176471 | 0 | 0.113554 | -8.3 | -6.4 | -8.3 | -8 | -9.1 | 0.905017 |
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(C)cc1C
|
CCC[C@H]NC=O)OCC)C)C)))))C=O)NccncC)cc6C
|
[C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C]
|
c17cnc(C)cc1C.CCC[C@H]6C4=O.C5(C)(C)C.C23=O.N36.O25.N47
| 0.254682 | 0.007319 | 0.1 | 0.527754 | 0.00082 | 0.399987 | 0.04 | 0 | 0 | 0 | 0.052307 | 0.074223 | 0.190916 | 0.222218 | 0.155457 | 0.103948 | 0.375272 | 0.000055 | 0.097744 | 0.122137 | 0 | 0.000727 | -7.7 | -6.5 | -7.7 | -7.2 | -7.9 | 0.871442 |
Cc1cc[nH]c1C(=O)N1C[C@H](C)[C@H](NC(=O)CN2CCCC2)C1
|
Cccc[nH]c5C=O)NC[C@H]C)[C@H]NC=O)CNCCCC5))))))))C5
|
[C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][#C]
|
N13C[C@@H]6[C@@H](C)C1.Cc1cc[nH]c17.N15CCCC1.C4(=O)C5.C37=O.N46
| 0.194444 | 0.368782 | 0.079365 | 0.512062 | 0.060847 | 0.258933 | 0.03 | 0 | 0 | 0.02 | 0.093023 | 0.099918 | 0.194969 | 0.191803 | 0.152754 | 0.00599 | 0.351561 | 0.000641 | 0.145038 | 0.110294 | 0 | 0.001944 | -7.9 | -6.6 | -8 | -7.5 | -7.3 | 0.869977 |
CC(C)N1CCC[C@H]1C(=O)NCCNCC1CCOCC1
|
CCC)NCCC[C@H]5C=O)NCCNCCCCOCC6
|
[C][C][Branch1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][O][C][C][Ring1][=Branch1]
|
N13CCC[C@H]17.C18CCOCC1.CC3C.C27=O.C4C5.N24.N56.C68
| 0.172043 | 0.097549 | 0.023438 | 0.506542 | 0.00522 | 0.053347 | 0.01 | 0 | 0 | 0 | 0.124065 | 0.05888 | 0.164103 | 0.043764 | 0.008452 | 0.003817 | 0.343219 | 0.000003 | 0.08209 | 0.065693 | 0 | 0.000002 | -6.7 | -5.6 | -6.8 | -6.5 | -7.1 | 0.688275 |
COC(=O)CCC(=O)N1CCCc2cc(F)cc(Cl)c21
|
COC=O)CCC=O)NCCCcccF)ccCl)c6%10
|
[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][N]
|
N14CCCc2cc(F)cc(Cl)c21.C3(=O)CCC4=O.CO3
| 0.273092 | 0.160012 | 0.105263 | 0.511849 | 0.009301 | 0.022541 | 0 | 0 | 0.012588 | 0.01 | 0.062017 | 0.096209 | 0.21164 | 0.013158 | 0.135235 | 0.033985 | 0.351239 | 0.000353 | 0.138211 | 0.119048 | 0 | 0.040602 | -7.4 | -6.6 | -8.4 | -7.9 | -8.1 | 0.806302 |
CC[C@H](OC(=O)Cc1c(Cl)cccc1Cl)C(=O)O
|
CC[C@H]OC=O)CccCl)cccc6Cl))))))))))C=O)O
|
[C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O]
|
c14c(Cl)cccc1Cl.CC[C@H]3C(=O)O.C2(=O)C4.O23
| 0.277056 | 0.008928 | 0.101852 | 0.504635 | 0.000285 | 0.148654 | 0.02 | 0.000362 | 0.160715 | 0 | 0.040541 | 0.08628 | 0.172285 | 0.078571 | 0.134331 | 0.054344 | 0.340337 | 0.001417 | 0.117647 | 0.12605 | 0 | 0.001155 | -6.8 | -5 | -6.9 | -6.8 | -6.9 | 0.847089 |
Cc1nccc(N2CC[C@H](N(C)C(=O)[C@@H]3C[C@H]3c3ccncc3)C2)n1
|
CcncccNCC[C@H]NC)C=O)[C@@H]C[C@H]3cccncc6)))))))))))C5)))))n6
|
[C][C][=N][C][=C][C][Branch2][Ring1][P][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2]
|
Cc1nccc5n1.N15CC[C@H]6C1.c18ccncc1.[C@@H]17C[C@H]18.N46C.C47=O
| 0.242424 | 0.127597 | 0.134921 | 0.525162 | 0.025954 | 0.168807 | 0.07 | 0 | 0 | 0.04 | 0.103683 | 0.112306 | 0.242424 | 0.110032 | 0.342327 | 0.020836 | 0.371356 | 0.025777 | 0.171642 | 0.120567 | 0 | 0.032156 | -9.6 | -7.2 | -8.8 | -8.4 | -9.3 | 0.854062 |
CNS(=O)(=O)CCC(=O)N[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@@H]1C
|
CNS=O)=O)CCC=O)N[C@@H]CNC=O)ccc[nH]n5))))))C[C@@H]5C
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C@@H1][Ring1][N][C]
|
S5(=O)(=O)CCC3=O.[C@@H]16CN4C[C@@H]1C.c17cc[nH]n1.C47=O.CN5.N36
| 0.166667 | 0.132146 | 0.098361 | 0.513523 | 0.000599 | 0.46754 | 0.02 | 0 | 0.000001 | 0.02 | 0.082353 | 0.090847 | 0.171741 | 0.65117 | 0.140229 | 0.000167 | 0.353768 | 0 | 0.121212 | 0.103704 | 0 | 0.014309 | -7.2 | -6.6 | -6 | -7.5 | -6.5 | 0.606311 |
O=S(=O)(O)CCOCCOCCOCCO
|
O=S=O)O)CCOCCOCCOCCO
|
[O][=S][=Branch1][C][=O][Branch1][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
|
O=S(=O)(O)CC1.C2C3.C4C5.C6CO.O12.O34.O56
| 0.15 | 0.000039 | 0.045455 | 0.50537 | 0.00853 | 0.412827 | 0.02 | 0 | 0.000898 | 0.01 | 0.013889 | 0.026435 | 0.087562 | 0.58902 | 0.004663 | 0.000148 | 0.341448 | 0 | 0.057377 | 0.048387 | 0 | 0.00003 | -4.7 | -4.5 | -4.6 | -4.5 | -4.7 | 0.358614 |
CNC(=O)CN1CC([C@H](C)NC(=O)[C@H]2C[C@H]2C(N)=O)C1
|
CNC=O)CNCC[C@H]C)NC=O)[C@H]C[C@H]3CN)=O))))))))C4
|
[C][N][C][=Branch1][C][=O][C][N][C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O][C][Ring1][#C]
|
N15CC9C1.C3(=O)C5.[C@H]17C[C@H]18.[C@@H]69C.C47=O.C8(N)=O.CN3.N46
| 0.118519 | 0.111848 | 0.042017 | 0.507764 | 0.002784 | 0.464819 | 0.02 | 0 | 0.000001 | 0 | 0.12025 | 0.057325 | 0.126821 | 0.644089 | 0.00874 | 0.000044 | 0.345066 | 0 | 0.078125 | 0.061069 | 0 | 0.010628 | -6.2 | -5.7 | -6.7 | -6.2 | -7.2 | 0.539329 |
Cc1cc(C(=O)N2C[C@@H](NCc3ccccc3)C(C)(C)C2)ns1
|
CcccC=O)NC[C@@H]NCcccccc6))))))))CC)C)C5))))))ns5
|
[C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][=N][S][Ring2][Ring1][=Branch1]
|
N14C[C@@H]6C(C)(C)C1.Cc1cc7ns1.c18ccccc1.C47=O.N56.C58
| 0.35249 | 0.428174 | 0.142857 | 0.517123 | 0.000703 | 0.018774 | 0 | 0 | 0 | 0.01 | 0.095059 | 0.115728 | 0.245359 | 0.010197 | 0.311086 | 0.04194 | 0.359209 | 0.000014 | 0.2 | 0.170543 | 0 | 0.048031 | -9.1 | -7.1 | -8.4 | -8 | -8.5 | 0.93738 |
C[C@H](CNCc1nncs1)CNC(=O)C(C)(C)C1CCCC1
|
C[C@H]CNCcnncs5))))))))CNC=O)CC)C)CCCCC5
|
[C][C@H1][Branch1][O][C][N][C][C][=N][N][=C][S][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1]
|
C2(=O)C7(C)C.C[C@H](C3)C5.c16nncs1.C17CCCC1.N34.C46.N25
| 0.251852 | 0.113082 | 0.047244 | 0.519549 | 0.002086 | 0.209107 | 0.03 | 0 | 0 | 0.01 | 0.130289 | 0.062067 | 0.175352 | 0.122315 | 0.168218 | 0.040228 | 0.362875 | 0.001842 | 0.097015 | 0.088235 | 0 | 0.000144 | -6.9 | -5.8 | -7.7 | -7.4 | -7.9 | 0.771176 |
COCCOCC(=O)N1CCC[C@H](C(=O)NCCN)C1
|
COCCOCC=O)NCCC[C@H]C=O)NCCN)))))C6
|
[C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][Ring1][N]
|
N12CCC[C@H]8C1.C6C2=O.C4C5.C38=O.C7CN.CO4.O56.N37
| 0.130435 | 0.007705 | 0.040984 | 0.511776 | 0.000854 | 0.467826 | 0 | 0 | 0 | 0.02 | 0.082559 | 0.059464 | 0.176367 | 0.611427 | 0.007919 | 0.000197 | 0.351129 | 0 | 0.084615 | 0.067669 | 0 | 0.001032 | -5.8 | -5.5 | -6.2 | -6 | -6.4 | 0.556371 |
CN(CCN(C)C(=O)[C@H]1CCS(=O)(=O)N1)CC(=O)N(C)C
|
CNCCNC)C=O)[C@H]CCS=O)=O)N5)))))))))CC=O)NC)C
|
[C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
|
[C@H]17CCS(=O)(=O)N1.C6C3=O.CN46.C4C5.N25C.C27=O.N3(C)C
| 0.148148 | 0.006309 | 0.02439 | 0.505648 | 0.001588 | 0.441272 | 0.04 | 0 | 0 | 0 | 0.097823 | 0.057123 | 0.120325 | 0.56679 | 0.007233 | 0.000034 | 0.341869 | 0 | 0.09375 | 0.093023 | 0 | 0.001182 | -6.5 | -5.9 | -6.6 | -6.6 | -6.6 | 0.620841 |
O=C(Nc1c(Cl)cccc1C(=O)C(F)(F)F)c1nc[nH]n1
|
O=CNccCl)cccc6C=O)CF)F)F))))))))))cnc[nH]n5
|
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][N][=C][NH1][N][=Ring1][Branch1]
|
c13c5cccc1Cl.C5(=O)C(F)(F)F.c14nc[nH]n1.O=C24.N23
| 0.212121 | 0.163045 | 0.185185 | 0.534139 | 0.000338 | 0.427235 | 0.02 | 0.018316 | 0.196912 | 0.05 | 0 | 0.083838 | 0.048157 | 0.435024 | 0.240523 | 0.026248 | 0.384921 | 0.00524 | 0.100775 | 0.1 | 0 | 0.000003 | -7.3 | -6.2 | -7.8 | -7.8 | -8.5 | 0.850903 |
C#CCO[C@H](C)C(=O)N[C@H]1[C@@H]2COC[C@H]1CN(C(=O)CN)C2
|
C#CCO[C@H]C)C=O)N[C@H][C@@H]COC[C@H]6CNC=O)CN)))C8
|
[C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][O][C][C@H1][Ring1][=Branch1][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][N][C][Ring1][N]
|
[C@H]17[C@@H]2COC[C@H]1CN4C2.[C@@H]6(C)C3=O.C4(=O)CN.C#CC5.O56.N37
| 0.138889 | 0.118638 | 0.03937 | 0.50736 | 0.002158 | 0.453238 | 0.02 | 0 | 0 | 0.04 | 0.089087 | 0.059425 | 0.154452 | 0.596966 | 0.008191 | 0.00008 | 0.344456 | 0 | 0.073529 | 0.072993 | 0 | 0.012075 | -6.9 | -6 | -7.2 | -6.8 | -6.2 | 0.607583 |
CC(=O)N1C[C@H](C(=O)N2N[C@H]3CC[C@H]2C3)Oc2ccccc21
|
CC=O)NC[C@H]C=O)NN[C@H]CC[C@H]6C5))))))))Occcccc6%10
|
[C][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
|
N14C[C@H]5Oc2ccccc21.C5(=O)N1N[C@H]2CC[C@H]1C2.CC4=O
| 0.30303 | 0.15454 | 0.098361 | 0.510017 | 0.0014 | 0.157431 | 0 | 0 | 0.000008 | 0.01 | 0.10777 | 0.122062 | 0.220065 | 0.11512 | 0.144915 | 0.005976 | 0.348471 | 0.004793 | 0.165354 | 0.120301 | 0 | 0.180926 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.842633 |
C[C@H](CCNC(=O)NCCN1C(=O)CCC1=O)CC(C)(C)C
|
C[C@H]CCNC=O)NCCNC=O)CCC5=O)))))))))))))CCC)C)C
|
[C][C@H1][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H](CC4)CC(C)(C)C.N16C(=O)CCC1=O.C23=O.C5C6.N24.N35
| 0.141844 | 0.005954 | 0.056911 | 0.506985 | 0.003436 | 0.388047 | 0 | 0 | 0 | 0.01 | 0.092962 | 0.078269 | 0.153718 | 0.302899 | 0.007343 | 0.020985 | 0.343889 | 0.004055 | 0.099237 | 0.115385 | 0 | 0.000036 | -7.5 | -5.7 | -5.8 | -6.7 | -7.7 | 0.704843 |
CCN1CCCC[C@@H]1C(=O)NC[C@@H](C)CNCc1nnnn1C1CC1
|
CCNCCCC[C@@H]6C=O)NC[C@@H]C)CNCcnnnn5CCC3
|
[C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1]
|
N13CCCC[C@@H]17.c18nnnn19.C4[C@@H](C)C5.C27=O.C19CC1.CC3.N24.N56.C68
| 0.168285 | 0.297044 | 0.036496 | 0.522155 | 0.006167 | 0.485001 | 0 | 0 | 0 | 0.01 | 0.110561 | 0.069171 | 0.14881 | 0.54337 | 0.174166 | 0.004362 | 0.366813 | 0.000002 | 0.090909 | 0.060811 | 0 | 0 | -7.7 | -6 | -6 | -7 | -7.7 | 0.683113 |
O=C(NC[C@]12C[C@@H]1COC21CCC1)N(Cc1cccc(F)c1)C1CC1
|
O=CNC[C@]C[C@@H]3COC6CCC4)))))))))))NCcccccF)c6)))))))CCC3
|
[O][=C][Branch2][Ring1][C][N][C][C@][C][C@@H1][Ring1][Ring1][C][O][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1]
|
[C@]128C[C@@H]1COC21CCC1.c19cccc(F)c1.O=C34.N467.C17CC1.N35.C58.C69
| 0.244898 | 0.006151 | 0.083969 | 0.513441 | 0.018993 | 0.012724 | 0.01 | 0 | 0 | 0.04 | 0.096451 | 0.087272 | 0.264881 | 0.004549 | 0.131093 | 0.066044 | 0.353644 | 0 | 0.130435 | 0.129496 | 0 | 0.004893 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.888713 |
CCc1ccc(C(=O)N2C[C@@H](C)[C@H](NC(=O)Cn3cccn3)C2)cc1
|
CCccccC=O)NC[C@@H]C)[C@H]NC=O)Cncccn5))))))))C5))))))cc6
|
[C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1]
|
c19ccc7cc1.N14C[C@@H]6[C@H](C)C1.n18cccn1.C5(=O)C8.C47=O.CC9.N56
| 0.294737 | 0.406638 | 0.145161 | 0.524381 | 0.00036 | 0.240905 | 0.02 | 0 | 0 | 0.01 | 0.075269 | 0.117471 | 0.229781 | 0.179673 | 0.368782 | 0.015784 | 0.370176 | 0.02312 | 0.181818 | 0.162963 | 0 | 0.017074 | -8 | -7.2 | -8.2 | -8.1 | -8.6 | 0.901154 |
CC[C@@H](C)[C@@H](NC(=O)c1cnc(O)n(C)c1=O)C(=O)OC
|
CC[C@@H]C)[C@@H]NC=O)ccncO)nC)c6=O)))))))))C=O)OC
|
[C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][=Branch1][C][=O][O][C]
|
c15cnc(O)n(C)c1=O.CC[C@@H](C)[C@@H]4C2=O.C35=O.N34.O2C
| 0.253968 | 0.007278 | 0.076923 | 0.531337 | 0.000899 | 0.449342 | 0.01 | 0 | 0.000061 | 0 | 0.076923 | 0.081813 | 0.162999 | 0.694922 | 0.159797 | 0.000875 | 0.380687 | 0 | 0.09375 | 0.119048 | 0 | 0.032211 | -7 | -6.2 | -7.1 | -6.8 | -6.5 | 0.728397 |
CN1CCC(CC(=O)NCC2(NC/C=C\Cl)CC2)CC1
|
CNCCCCC=O)NCCNC/C=C\Cl)))))CC3)))))))CC6
|
[C][N][C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][C][/C][=C][\Cl][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1]
|
CN1CCC7CC1.C7C3=O.C158CC1.C6/C=C\Cl.N34.C48.N56
| 0.179775 | 0.09911 | 0.024194 | 0.507478 | 0.011328 | 0.016281 | 0.02 | 0 | 0 | 0.01 | 0.10309 | 0.065014 | 0.161404 | 0.012754 | 0.0072 | 0.008288 | 0.344633 | 0.000105 | 0.119048 | 0.067669 | 0 | 0.001244 | -6.3 | -5.6 | -6.6 | -6.5 | -7.1 | 0.752103 |
CC(C)CC(=O)N[C@]1(C(=O)O)CCc2ccccc21
|
CCC)CC=O)N[C@]C=O)O))CCcccccc69
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]
|
[C@@]14(C(=O)O)CCc2ccccc21.CC(C)CC3=O.N34
| 0.368421 | 0.16222 | 0.098214 | 0.508473 | 0.002623 | 0.217901 | 0.01 | 0 | 0.000061 | 0.01 | 0.109589 | 0.096143 | 0.200913 | 0.147497 | 0.142257 | 0.02289 | 0.346136 | 0.094274 | 0.161017 | 0.159664 | 0 | 0.098179 | -7.1 | -6.3 | -7.7 | -7.2 | -6.8 | 0.871633 |
CC(=O)NC[C@]1(C)CN(CCNC(=O)NC(C)C)CCO1
|
CC=O)NC[C@]C)CNCCNC=O)NCC)C)))))))CCO6
|
[C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O][Ring1][S]
|
[C@@]19(C)CN6CCO1.CC2=O.C6C7.C34=O.C8(C)C.N25.C59.N37.N48
| 0.144928 | 0.005744 | 0.032258 | 0.509169 | 0.006336 | 0.424241 | 0 | 0 | 0 | 0.01 | 0.116883 | 0.06189 | 0.157851 | 0.452663 | 0.007647 | 0.001098 | 0.347189 | 0 | 0.109375 | 0.108527 | 0 | 0.000073 | -6.9 | -5.6 | -5.4 | -6.5 | -6.5 | 0.640694 |
CCc1ccccc1CN1CC[C@@](O)(CNC(=O)c2ccsn2)C1
|
CCcccccc6CNCC[C@@]O)CNC=O)cccsn5))))))))C5
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C@@][Branch1][C][O][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1][C][Ring1][#C]
|
c18ccccc19.N14CC[C@]7(O)C1.c16ccsn1.C36=O.CC8.C49.C57.N35
| 0.318841 | 0.409878 | 0.129032 | 0.525256 | 0.225224 | 0.221091 | 0.03 | 0 | 0 | 0 | 0.06913 | 0.11786 | 0.24821 | 0.148876 | 0.333333 | 0.02475 | 0.371498 | 0.038586 | 0.212598 | 0.148148 | 0 | 0.043221 | -8.5 | -7 | -8.5 | -8.1 | -9 | 0.841172 |
Cc1ccccc1OC(=O)c1cc(C2CC2)n(C)n1
|
Ccccccc6OC=O)cccCCC3)))nC)n5
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][=Branch2]
|
Cc1ccccc14.c15cc6n(C)n1.C35=O.C16CC1.O34
| 0.279835 | 0.463631 | 0.169811 | 0.511896 | 0.000284 | 0.016341 | 0 | 0 | 0.002809 | 0 | 0.100449 | 0.144678 | 0.188406 | 0.009808 | 0.327327 | 0.032444 | 0.351309 | 0.000126 | 0.2 | 0.14876 | 0 | 0.117113 | -7.4 | -6.1 | -7.4 | -7.2 | -8.3 | 0.626238 |
CC(C)n1cc([C@@H](C)OC(=O)c2cccn2C(C)C)nn1
|
CCC)ncc[C@@H]C)OC=O)ccccn5CC)C))))))))))nn5
|
[C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][N][=N][Ring2][Ring1][C]
|
n16cc8nn1.c15cccn17.CC6C.[C@H]48C.C35=O.C7(C)C.O34
| 0.285714 | 0.135464 | 0.094017 | 0.524304 | 0.001197 | 0.123131 | 0.02 | 0 | 0 | 0.03 | 0.068041 | 0.082972 | 0.104265 | 0.063954 | 0.306622 | 0.060008 | 0.370059 | 0.000745 | 0.109375 | 0.1 | 0 | 0.045256 | -7.3 | -6.4 | -7.5 | -7 | -7.5 | 0.793507 |
CCC(=O)N1CC[C@@H](C(=O)N2CC(NC(=O)c3ccn(CC)n3)C2)C1
|
CCC=O)NCC[C@@H]C=O)NCCNC=O)cccnCC))n5)))))))C4)))))C5
|
[C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][Branch1]
|
N14CC[C@@H]9C1.c18ccn%10n1.N15CC7C1.CCC4=O.C59=O.C68=O.N67.C%10C
| 0.171617 | 0.350823 | 0.076923 | 0.522947 | 0.00145 | 0.560454 | 0.02 | 0 | 0 | 0 | 0.094809 | 0.100538 | 0.187029 | 0.538032 | 0.171525 | 0.001682 | 0.368009 | 0 | 0.124088 | 0.091549 | 0 | 0.003095 | -7.6 | -7 | -8.2 | -6.9 | -7.5 | 0.818425 |
Nc1cc(C(=O)N2[C@H]3CC[C@H]2c2cncnc2C3)cc(Cl)n1
|
NcccC=O)N[C@H]CC[C@H]5ccncnc6C%11)))))))))))))ccCl)n6
|
[N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][O][=C][C][Branch1][C][Cl][=N][Ring2][Ring1][Branch1]
|
N14[C@H]2CC[C@H]1c1cncnc1C2.Nc1cc5cc(Cl)n1.C45=O
| 0.266667 | 0.136766 | 0.116667 | 0.537294 | 0.007675 | 0.503117 | 0.13 | 0 | 0.004283 | 0.02 | 0.088561 | 0.102713 | 0.161994 | 0.465694 | 0.313625 | 0.024406 | 0.389688 | 0.186893 | 0.112782 | 0.095588 | 0 | 0.066036 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.813623 |
Cc1cc(CNC(=O)c2cc(C)nc(O)c2)ncn1
|
CcccCNC=O)cccC)ncO)c6)))))))))ncn6
|
[C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][O][=C][Ring1][Branch2][=N][C][=N][Ring2][Ring1][C]
|
c15cc(C)nc(O)c1.Cc1cc6ncn1.C35=O.C46.N34
| 0.260163 | 0.13782 | 0.127273 | 0.541082 | 0.001262 | 0.444993 | 0.03 | 0.000004 | 0.041275 | 0.01 | 0.04413 | 0.08449 | 0.121212 | 0.574525 | 0.262613 | 0.00735 | 0.395413 | 0.008012 | 0.112903 | 0.139344 | 0 | 0.019735 | -8.4 | -7.2 | -8.2 | -7.8 | -8.6 | 0.861029 |
COCC(=O)N(C)C[C@@H](O)CN[C@H](C)c1noc(C)n1
|
COCC=O)NC)C[C@@H]O)CN[C@H]C)cnocC)n5
|
[C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][C@H1][Branch1][C][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1]
|
c17noc(C)n1.C4[C@@H](O)C5.C3C2=O.N24C.[C@H]67C.CO3.N56
| 0.276423 | 0.006336 | 0.05042 | 0.528114 | 0.00164 | 0.426059 | 0 | 0 | 0.000001 | 0.01 | 0.070675 | 0.049955 | 0.15625 | 0.687866 | 0.135848 | 0.000509 | 0.375817 | 0 | 0.077519 | 0.102362 | 0 | 0.006069 | -6.4 | -5.8 | -6.1 | -6 | -5.5 | 0.663713 |
CNC(=O)NCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2[C@@H](C)C(N)=O
|
CNC=O)NCCC=O)N[C@@H]C[C@H]CC[C@@H]6N5[C@@H]C)CN)=O
|
[C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C@@H1][Branch1][C][C][C][Branch1][C][N][=O]
|
[C@@H]18C[C@H]2CC[C@@H]1N27.C6CC5=O.[C@H]7(C)C(N)=O.C34=O.CN3.N46.N58
| 0.109966 | 0.113983 | 0.039683 | 0.510049 | 0.005964 | 0.48489 | 0.14 | 0 | 0 | 0.01 | 0.129977 | 0.056534 | 0.164649 | 0.626552 | 0.009332 | 0.000162 | 0.348519 | 0 | 0.074074 | 0.065693 | 0 | 0.001413 | -7.3 | -6.9 | -6.9 | -7 | -6.9 | 0.498025 |
Cc1c(C(=O)NCCc2cccs2)cnn1CCC(C)C
|
CccC=O)NCCccccs5)))))))))cnn5CCCC)C
|
[C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][Ring1][#C][C][C][C][Branch1][C][C][C]
|
Cc1c5cnn16.c17cccs1.C6CC(C)C.C35=O.C4C7.N34
| 0.27907 | 0.152754 | 0.111111 | 0.536422 | 0.0118 | 0.021958 | 0 | 0 | 0 | 0.01 | 0.066392 | 0.083771 | 0.192937 | 0.011061 | 0.347404 | 0.049769 | 0.388371 | 0.000008 | 0.142857 | 0.124031 | 0 | 0.038111 | -6.7 | -6.2 | -7.1 | -6.5 | -7.1 | 0.853133 |
C=C(C)CN(CC)C(=O)CN(CC(N)=O)C1CCOCC1
|
C=CC)CNCC))C=O)CNCCN)=O)))CCCOCC6
|
[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][O][C][C][Ring1][=Branch1]
|
C17CCOCC1.C=C(C)C3.C2(=O)C5.C6C(N)=O.N234.N567.C4C
| 0.129032 | 0.006503 | 0.032258 | 0.505978 | 0.000935 | 0.361808 | 0.03 | 0 | 0 | 0 | 0.102564 | 0.057976 | 0.174056 | 0.317806 | 0.007882 | 0.002384 | 0.342367 | 0.000004 | 0.083969 | 0.075188 | 0 | 0.000466 | -6.1 | -5.6 | -6.9 | -6.3 | -6.2 | 0.657118 |
COC[C@H](C)Cn1c([C@@H]2CCCCO2)nnc1N1CCO[C@@H](C#N)C1
|
COC[C@H]C)Cnc[C@@H]CCCCO6))))))nnc5NCCO[C@@H]C#N))C6
|
[C][O][C][C@H1][Branch1][C][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][O][C@@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2]
|
N14CCO[C@@H](C#N)C1.n15c4nnc16.[C@@H]16CCCCO1.C3[C@H](C)C5.CO3
| 0.124611 | 0.253546 | 0.036232 | 0.522607 | 0.003887 | 0.437134 | 0.12 | 0 | 0 | 0.01 | 0.097226 | 0.073704 | 0.173554 | 0.481288 | 0.144003 | 0.013088 | 0.367495 | 0.003991 | 0.090278 | 0.07483 | 0 | 0.00028 | -7.4 | -5.7 | -7 | -6.8 | -6.7 | 0.769658 |
NC(=O)[C@@]12C[C@H]1CCN2C(=O)c1cccc(S)c1
|
NC=O)[C@@]C[C@H]3CCN6C=O)cccccS)c6
|
[N][C][=Branch1][C][=O][C@@][C][C@H1][Ring1][Ring1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][S][=C][Ring1][#Branch1]
|
[C@@]124C[C@H]1CCN23.c15cccc(S)c1.NC4=O.C35=O
| 0.401826 | 0.393123 | 0.12037 | 0.510644 | 0.001137 | 0.166945 | 0 | 0.000011 | 0.062937 | 0 | 0.093205 | 0.10173 | 0.211335 | 0.129825 | 0.122063 | 0.005459 | 0.349417 | 0.003181 | 0.144068 | 0.114754 | 0 | 0.014107 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 | 0.78296 |
CCC(=O)NCC(=O)N[C@@H](C)C[C@@H](C)NCc1nncs1
|
CCC=O)NCC=O)N[C@@H]C)C[C@@H]C)NCcnncs5
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][=N][N][=C][S][Ring1][Branch1]
|
[C@H]5(C)C[C@H]6C.c18nncs1.CCC2=O.C4C3=O.N24.N35.N67.C78
| 0.245211 | 0.006716 | 0.04878 | 0.521843 | 0.00245 | 0.420089 | 0 | 0 | 0 | 0 | 0.067206 | 0.046338 | 0.149279 | 0.661094 | 0.143325 | 0.002582 | 0.366341 | 0.000006 | 0.075188 | 0.074627 | 0 | 0.006265 | -6.6 | -5.3 | -5.6 | -6.4 | -6.2 | 0.614536 |
CN1CC[C@@H](CNC(=O)C[C@H](CC#N)c2ccccc2)C1
|
CNCC[C@@H]CNC=O)C[C@H]CC#N)))cccccc6)))))))))))C5
|
[C][N][C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][Ring2][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
|
C3(=O)C[C@@H]6CC#N.CN1CC[C@@H]5C1.c16ccccc1.C45.N34
| 0.275862 | 0.147619 | 0.091667 | 0.515461 | 0.05237 | 0.087198 | 0 | 0 | 0 | 0 | 0.091822 | 0.114318 | 0.207483 | 0.056859 | 0.132289 | 0.021589 | 0.356696 | 0.009852 | 0.188525 | 0.106061 | 0 | 0.047183 | -7.4 | -5.8 | -7.3 | -7.4 | -7.8 | 0.870965 |
O=C(/C=C/c1c[nH]cn1)N1CC[C@@H](Oc2ccc(Cl)cc2)C1
|
O=C/C=C/cc[nH]cn5)))))))NCC[C@@H]OccccCl)cc6)))))))C5
|
[O][=C][Branch1][#Branch2][/C][=C][/C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N]
|
c15ccc(Cl)cc1.C=6c1c[nH]cn1.N13CC[C@@H]4C1.O=C3C=6.O45
| 0.229391 | 0.370266 | 0.134454 | 0.518997 | 0.000818 | 0.107968 | 0.07 | 0 | 0.000512 | 0.02 | 0.068005 | 0.106299 | 0.193818 | 0.054831 | 0.282843 | 0.041929 | 0.36204 | 0.00941 | 0.155039 | 0.153846 | 0 | 0.218258 | -8 | -7.5 | -8.1 | -8.5 | -8.7 | 0.882135 |
C[C@H](O)C(=O)N(C)CC(=O)N[C@H]1CCS(=O)(=O)C1
|
C[C@H]O)C=O)NC)CC=O)N[C@H]CCS=O)=O)C5
|
[C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1]
|
[C@H]15CCS(=O)(=O)C1.C[C@H](O)C2=O.C4C3=O.N24C.N35
| 0.18107 | 0.005425 | 0.026087 | 0.261183 | 0.000406 | 0.452669 | 0.01 | 0 | 0.001901 | 0 | 0.133511 | 0.049921 | 0.119241 | 0.620403 | 0.008024 | 0.00003 | 0.350232 | 0 | 0.081967 | 0.072581 | 0 | 0.001899 | -6.1 | -5.7 | -6.4 | -6.2 | -6.9 | 0.62674 |
CCOC(=O)/C(=C\c1cn(C)nn1)c1ccncc1Cl
|
CCOC=O)/C=C\ccnC)nn5))))))cccncc6Cl
|
[C][C][O][C][=Branch1][C][=O][/C][=Branch1][N][=C][\C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl]
|
C2(=O)C=4c1ccncc1Cl.C=4c1cn(C)nn1.CC3.O23
| 0.232558 | 0.168218 | 0.104348 | 0.531334 | 0.001215 | 0.249101 | 0.1 | 0.000011 | 0.068051 | 0.02 | 0.034496 | 0.089074 | 0.126351 | 0.201172 | 0.337691 | 0.019655 | 0.380682 | 0.136013 | 0.119048 | 0.100775 | 0 | 0.014127 | -7.1 | -5.7 | -7.1 | -7.1 | -6.3 | 0.63631 |
CNC[C@H](C)NS(=O)(=O)c1ccc(C(=O)C(C)(C)C)cc1
|
CNC[C@H]C)NS=O)=O)ccccC=O)CC)C)C)))cc6
|
[C][N][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N]
|
S4(=O)(=O)c1ccc5cc1.C5(=O)C(C)(C)C.C2[C@@H]3C.CN2.N34
| 0.444444 | 0.006802 | 0.188679 | 0.517022 | 0.000892 | 0.340166 | 0.02 | 0 | 0 | 0 | 0.063291 | 0.101099 | 0.140523 | 0.30208 | 0.119356 | 0.017286 | 0.359055 | 0.050019 | 0.176471 | 0.137097 | 0 | 0.010857 | -6.7 | -5.5 | -7.1 | -6.8 | -7.3 | 0.785525 |
CC(=O)c1cc([N+](=O)[O-])ccc1NCC12CC(C(=O)O)(C1)C2
|
CC=O)ccc[N+]=O)[O-]))ccc6NCCCCC=O)O))C4)C4
|
[C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2]
|
c16cc([N+](=O)[O-])ccc14.C127CC5(C1)C2.CC6=O.C5(=O)O.N34.C37
| 0.321285 | 0.134894 | 0.102564 | 0.529267 | 0.000663 | 0.550934 | 0 | 0 | 0.000657 | 0.06 | 0.07858 | 0.096782 | 0.205379 | 0.522307 | 0.133444 | 0.047295 | 0.377559 | 0.000556 | 0.125984 | 0.125 | 0 | 0.086333 | -7.5 | -6.9 | -8.1 | -8.2 | -8.5 | 0.474384 |
C=CCCC[C@H](C)NC(=O)NC[C@@H](C)Oc1ccccc1
|
C=CCCC[C@H]C)NC=O)NC[C@@H]C)Occcccc6
|
[C][=C][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
C=CCCC[C@@H]6C.c15ccccc1.C7[C@H]4C.C23=O.N26.N37.O45
| 0.27907 | 0.007827 | 0.083333 | 0.508426 | 0.001523 | 0.03837 | 0 | 0 | 0 | 0.01 | 0.053559 | 0.078672 | 0.20922 | 0.015506 | 0.127803 | 0.072324 | 0.346066 | 0.000001 | 0.152 | 0.10687 | 0 | 0.003209 | -6.4 | -6.8 | -6.5 | -6.8 | -7 | 0.540022 |
CCN(CC)C(=O)CN[C@@H]1CN(C(=O)c2cc(C)on2)C[C@H]1C
|
CCNCC))C=O)CN[C@@H]CNC=O)cccC)on5))))))C[C@H]5C
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C@H1][Ring1][=N][C]
|
[C@@H]18CN4C[C@H]1C.c19cc(C)on1.C3(=O)C7.N356.C49=O.CC5.C6C.N78
| 0.284644 | 0.141306 | 0.080645 | 0.515529 | 0.001356 | 0.397333 | 0.02 | 0 | 0 | 0 | 0.095238 | 0.091375 | 0.17094 | 0.373882 | 0.154088 | 0.005513 | 0.356799 | 0.000492 | 0.112782 | 0.120301 | 0 | 0.001646 | -7.3 | -6.7 | -7.6 | -7.5 | -7.4 | 0.841761 |
COC[C@@H](NC[C@@H](O)c1c(F)cccc1F)C1CC1
|
COC[C@@H]NC[C@@H]O)ccF)cccc6F))))))))))CCC3
|
[C][O][C][C@@H1][Branch2][Ring1][Ring1][N][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1]
|
c16c(F)cccc1F.C2[C@@H]35.C4[C@H]6O.C15CC1.CO2.N34
| 0.462963 | 0.133444 | 0.098214 | 0.518147 | 0.00658 | 0.010804 | 0.02 | 0 | 0.000166 | 0 | 0.093633 | 0.083538 | 0.235294 | 0.008202 | 0.126468 | 0.011 | 0.360755 | 0.000406 | 0.113821 | 0.131148 | 0 | 0.058017 | -6.2 | -5.4 | -6.7 | -6.2 | -7 | 0.796874 |
CNS(=O)(=O)CC(=O)NC1CCN(CC#CCOC)CC1
|
CNS=O)=O)CC=O)NCCCNCC#CCOC))))))CC6
|
[C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][C][#C][C][O][C][C][C][Ring1][N]
|
S5(=O)(=O)CC2=O.C16CCN4CC1.C4C#CC3.CN5.N26.O3C
| 0.097222 | 0.005721 | 0.057377 | 0.512361 | 0.006912 | 0.455264 | 0 | 0 | 0 | 0.01 | 0.101266 | 0.073184 | 0.146633 | 0.544353 | 0.007846 | 0.000125 | 0.352012 | 0 | 0.134921 | 0.074627 | 0 | 0.005273 | -6.4 | -5.7 | -4.3 | -6.1 | -6.9 | 0.598843 |
CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)c1nccn2ccnc12
|
CO[C@@H]CNCC#N)))C[C@H]5NC=O)cnccnccnc95
|
[C][O][C@@H1][C][N][Branch1][Ring2][C][C][#N][C][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1]
|
c17nccn2ccnc12.[C@@H]14CN5C[C@H]16.C5C#N.C37=O.CO4.N36
| 0.182456 | 0.333333 | 0.080645 | 0.52843 | 0.025186 | 0.499731 | 0.08 | 0 | 0.000843 | 0.03 | 0.063322 | 0.081644 | 0.159624 | 0.705631 | 0.313625 | 0.00075 | 0.376294 | 0 | 0.104478 | 0.095588 | 0 | 0.068793 | -7 | -6.2 | -7.3 | -7.2 | -6.4 | 0.777677 |
CCc1nc(C)c(C(=O)N(C)C[C@@H](C)NC(=O)C(C)(F)F)o1
|
CCcncC)cC=O)NC)C[C@@H]C)NC=O)CC)F)F))))))))o5
|
[C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][O][Ring2][Ring1][Ring2]
|
c17nc(C)c6o1.C3(=O)C(C)(F)F.C4[C@H]5C.C26=O.N24C.CC7.N35
| 0.248062 | 0.006744 | 0.113043 | 0.527672 | 0.002148 | 0.295161 | 0.02 | 0 | 0.000002 | 0.01 | 0.061728 | 0.058753 | 0.133644 | 0.290953 | 0.134033 | 0.015789 | 0.375149 | 0.177836 | 0.092308 | 0.1 | 0 | 0.038473 | -7 | -6.5 | -7.1 | -7.1 | -7.4 | 0.867543 |
COC(=O)NCC(=O)NC[C@H]1CCN1C(=O)[C@@H]1CN(C)CCO1
|
COC=O)NCC=O)NC[C@H]CCN4C=O)[C@@H]CNC)CCO6
|
[C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1]
|
[C@@H]18CN(C)CCO1.[C@H]19CCN15.C6C4=O.C23=O.C58=O.CO2.N36.N47.C79
| 0.091503 | 0.122143 | 0.030534 | 0.510387 | 0.003939 | 0.494034 | 0.02 | 0 | 0 | 0.01 | 0.094118 | 0.083984 | 0.181384 | 0.667294 | 0.008517 | 0.000062 | 0.349029 | 0 | 0.120301 | 0.079137 | 0 | 0.00229 | -7.1 | -6.2 | -7.1 | -7.1 | -7.3 | 0.62981 |
C#Cc1ccc(-c2nc(-c3c(C)nsc3C)no2)nc1
|
C#Ccccc-cnc-ccC)nsc5C))))))no5)))))nc6
|
[C][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][C][Branch1][C][C][=N][S][C][=Ring1][=Branch1][C][=N][O][Ring1][N][N][=C][Ring2][Ring1][C]
|
C#Cc1ccc4nc1.c15c(C)nsc1C.c14nc5no1
| 0.229885 | 0.341565 | 0.122807 | 0.53658 | 0.002959 | 0.123757 | 0.06 | 0.000147 | 0.091572 | 0.02 | 0.029336 | 0.093216 | 0.081301 | 0.097136 | 0.046348 | 0.041419 | 0.38861 | 0.005056 | 0.109375 | 0.144 | 0 | 0.001984 | -7.8 | -6 | -7.7 | -7.8 | -7.8 | 0.676152 |
COCCNC(=S)NCc1cccc(C(F)F)c1
|
COCCNC=S)NCcccccCF)F))c6
|
[C][O][C][C][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2]
|
c15cccc6c1.N3C(=S)N4.C2C3.C6(F)F.CO2.C45
| 0.333333 | 0.0072 | 0.110092 | 0.526957 | 0.001097 | 0.002257 | 0 | 0 | 0.023153 | 0.01 | 0.025974 | 0.073818 | 0.175238 | 0.002143 | 0.097884 | 0.010293 | 0.374069 | 0.000015 | 0.106557 | 0.105691 | 0 | 0.014988 | -6.4 | -5.6 | -6.4 | -6.7 | -7.3 | 0.615506 |
CN(C[C@H]1CCCN1C(=O)C1(C)CC1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2
|
CNC[C@H]CCCN5C=O)CC)CC3))))))))))C=O)[C@@H]C[C@@H]C=C[C@H]6CC6
|
[C][N][Branch2][Ring1][Branch1][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1]
|
[C@@H]17C[C@@H]2C=C[C@H]1CC2.[C@H]18CCCN13.C16(C)CC1.CN45.C36=O.C47=O.C58
| 0.116505 | 0.005522 | 0.045455 | 0.502809 | 0.006076 | 0.010047 | 0 | 0 | 0 | 0.01 | 0.129412 | 0.066069 | 0.232278 | 0.004615 | 0.007976 | 0.027925 | 0.337578 | 0 | 0.109489 | 0.092857 | 0 | 0.000007 | -8.3 | -6 | -8.7 | -7.4 | -7.5 | 0.743822 |
Cc1nccc(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)n1
|
CcncccC=O)NNC=O)[C@@H]CCS=O)=O)C5)))))))))n6
|
[C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1]
|
Cc1nccc3n1.C3(=O)NNC4=O.[C@@H]14CCS(=O)(=O)C1
| 0.181818 | 0.126715 | 0.086207 | 0.281283 | 0.000321 | 0.436548 | 0.05 | 0.000009 | 0.055541 | 0.04 | 0.089984 | 0.081066 | 0.109453 | 0.694922 | 0.130065 | 0.000189 | 0.380605 | 0 | 0.085271 | 0.093023 | 0 | 0.003987 | -8 | -7 | -7.6 | -7.5 | -7.7 | 0.674746 |
CC(C)N=c1ccccn1C(=O)c1ccccc1[N+](=O)[O-]
|
CCC)N=cccccn6C=O)cccccc6[N+]=O)[O-]
|
[C][C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
|
CC(C)N=c1ccccn1C2=O.c12ccccc1[N+](=O)[O-]
| 0.263566 | 0.148886 | 0.162162 | 0.518709 | 0.000128 | 0.439689 | 0.02 | 0 | 0.00378 | 0.02 | 0.054209 | 0.099002 | 0.099922 | 0.307218 | 0.273861 | 0.035273 | 0.361604 | 0.179038 | 0.181818 | 0.107692 | 0 | 0.112816 | -7.7 | -5.8 | -5.4 | -7.3 | -8 | 0.641368 |
C=C(C)Cn1c([C@H](C)c2cnn(C)c2)nnc1N1CCC2(CCC2)C1
|
C=CC)Cnc[C@H]C)ccnnC)c5))))))nnc5NCCCCCC4)))C5
|
[C][=C][Branch1][C][C][C][N][C][Branch1][#C][C@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][N][=C][Ring1][=N][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2]
|
N13CCC2(CCC2)C1.n14c3nnc15.c16cnn(C)c1.C=C(C)C4.[C@H]56C
| 0.2 | 0.099391 | 0.06015 | 0.531274 | 0.026744 | 0.049335 | 0.15 | 0 | 0 | 0.02 | 0.093761 | 0.086072 | 0.190476 | 0.021314 | 0.332018 | 0.053644 | 0.380592 | 0.000005 | 0.123188 | 0.090909 | 0 | 0.000072 | -8.4 | -6.6 | -8.5 | -6.9 | -7.9 | 0.784894 |
C[C@H](CNC(=O)[C@H](C)CS(C)(=O)=O)CN(C)C
|
C[C@H]CNC=O)[C@H]C)CSC)=O)=O)))))))CNC)C
|
[C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][Branch1][C][C][C]
|
C1(=O)[C@H](C)CS(C)(=O)=O.C[C@H](C2)C3.N3(C)C.N12
| 0.17094 | 0.000037 | 0.055556 | 0.259804 | 0.000866 | 0.144875 | 0 | 0 | 0 | 0 | 0.073127 | 0.04056 | 0.073059 | 0.16813 | 0.007129 | 0.000819 | 0.348148 | 0 | 0.113043 | 0.066116 | 0 | 0.000838 | -5 | -5 | -5.6 | -5.4 | -6.1 | 0.701686 |
O=C(NC[C@H]1COCCN1C(=O)Cc1ccsc1)c1cncnc1
|
O=CNC[C@H]COCCN6C=O)Ccccsc5)))))))))))))))ccncnc6
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1]
|
[C@H]16COCCN13.c15cncnc1.c17ccsc1.C3(=O)C7.O=C25.N24.C46
| 0.215488 | 0.349482 | 0.101563 | 0.53096 | 0.004558 | 0.545354 | 0.11 | 0 | 0.000013 | 0.02 | 0.05212 | 0.092902 | 0.175204 | 0.53786 | 0.332018 | 0.004682 | 0.380117 | 0.001301 | 0.139706 | 0.122302 | 0 | 0.205721 | -7.8 | -7.3 | -7.7 | -7.1 | -8 | 0.863085 |
NC[C@@H]1CCC[C@H]1NS(=O)(=O)c1c(Cl)cccc1Cl
|
NC[C@@H]CCC[C@H]5NS=O)=O)ccCl)cccc6Cl
|
[N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
|
S2(=O)(=O)c1c(Cl)cccc1Cl.[C@@H]14CCC[C@H]13.NC4.N23
| 0.324786 | 0.152892 | 0.12844 | 0.514427 | 0.000751 | 0.28515 | 0.01 | 0 | 0.015184 | 0 | 0.094595 | 0.103405 | 0.140351 | 0.200419 | 0.120958 | 0.035235 | 0.355134 | 0.097161 | 0.151261 | 0.112903 | 0 | 0.016831 | -6.6 | -5.9 | -7.5 | -7.2 | -6.6 | 0.893577 |
Cc1ccn2c(NC(=O)c3csc(C#N)c3)nnc2c1
|
CcccncNC=O)ccscC#N))c5)))))))nnc5c9
|
[C][C][C][=C][N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][=N][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1]
|
Cc1ccn2c5nnc2c1.c16csc(C#N)c1.C46=O.N45
| 0.212121 | 0.355036 | 0.163636 | 0.568158 | 0.000417 | 0.399231 | 0.05 | 0.000747 | 0.119433 | 0.01 | 0.020621 | 0.088764 | 0.064103 | 0.41082 | 0.081583 | 0.028851 | 0.436328 | 0.037153 | 0.126984 | 0.108527 | 0 | 0.000418 | -8.4 | -7 | -8.7 | -8.3 | -7.9 | 0.781325 |
CCO[C@H](CC)C(=O)N1CCC(O)(CNC(=O)c2cnn[nH]2)CC1
|
CCO[C@H]CC))C=O)NCCCO)CNC=O)ccnn[nH]5))))))))CC6
|
[C][C][O][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][C][Ring1][S]
|
N13CCC9(O)CC1.[C@@H]6(CC)C3=O.c18cnn[nH]1.C48=O.CC5.O56.C79.N47
| 0.175084 | 0.134595 | 0.053435 | 0.523632 | 0.003399 | 0.515122 | 0.09 | 0 | 0 | 0.06 | 0.090202 | 0.086443 | 0.187837 | 0.646784 | 0.168795 | 0.000815 | 0.369043 | 0 | 0.109489 | 0.108696 | 0 | 0.001823 | -7.6 | -6.8 | -7.3 | -7.4 | -7.3 | 0.627316 |
O=C(c1ccco1)N1CC[C@@H](CNCC2CC(F)(F)C2)C1
|
O=Ccccco5)))))NCC[C@@H]CNCCCCF)F)C4)))))))C5
|
[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C@@H1][Branch1][S][C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][Ring1][=C]
|
N13CC[C@@H]7C1.C18CC(F)(F)C1.c16ccco1.O=C36.C47.N45.C58
| 0.242424 | 0.311086 | 0.07438 | 0.512851 | 0.022239 | 0.020638 | 0 | 0 | 0.000008 | 0 | 0.08554 | 0.081877 | 0.175258 | 0.01293 | 0.132862 | 0.019713 | 0.352753 | 0.001212 | 0.116279 | 0.098485 | 0 | 0.08503 | -7.1 | -6.4 | -7.8 | -7.6 | -7.9 | 0.907543 |
Cc1cc(O[C@@H](C[N+](=O)[O-])C2CC2)ccc1[N+](=O)[O-]
|
CcccO[C@@H]C[N+]=O)[O-])))CCC3)))))ccc6[N+]=O)[O-]
|
[C][C][=C][C][Branch1][S][O][C@@H1][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1]
|
Cc1cc4ccc1[N+](=O)[O-].[C@@H]35C[N+](=O)[O-].C15CC1.O34
| 0.266667 | 0.134033 | 0.119266 | 0.51816 | 0.000124 | 0.556913 | 0.01 | 0.000007 | 0.046771 | 0.01 | 0.09589 | 0.098995 | 0.262108 | 0.511528 | 0.115808 | 0.040638 | 0.360776 | 0.013766 | 0.123967 | 0.161017 | 0 | 0.005094 | -7.7 | -5.7 | -7.3 | -7 | -7.8 | 0.581234 |
O=C(CSc1nccc2ccccc12)NCC[C@H]1CCCCO1
|
O=CCScncccccccc%106))))))))))))NCC[C@H]CCCCO6
|
[O][=C][Branch1][P][C][S][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1]
|
c17nccc2ccccc12.[C@H]16CCCCO1.O=C3C5.C4C6.S57.N34
| 0.219931 | 0.4 | 0.112 | 0.52625 | 0.001357 | 0.051255 | 0 | 0 | 0 | 0 | 0.065016 | 0.115235 | 0.173077 | 0.019319 | 0.360668 | 0.073117 | 0.373 | 0.00001 | 0.176923 | 0.124088 | 0 | 0.091906 | -8.1 | -6 | -8.2 | -7.9 | -7.8 | 0.824879 |
C#CCCCC(=O)N[C@@H]1CCCC[C@H]1NCCC[C@@H]1CCOC1
|
C#CCCCC=O)N[C@@H]CCCC[C@H]6NCCC[C@@H]CCOC5
|
[C][#C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1]
|
C#CCCCC2=O.[C@@H]14CCCC[C@H]15.[C@@H]16CCOC1.C3CC6.N24.N35
| 0.130719 | 0.089224 | 0.007299 | 0.506222 | 0.004437 | 0.033705 | 0 | 0 | 0 | 0.02 | 0.07785 | 0.039491 | 0.174188 | 0.020145 | 0.00776 | 0.028291 | 0.342736 | 0.000003 | 0.048276 | 0.047945 | 0 | 0 | -6.9 | -6.1 | -5.8 | -7 | -7 | 0.50709 |
CCn1nnnc1-c1cccc(NC(=O)[C@@H](C)OCC2CC2)c1
|
CCnnnnc5-cccccNC=O)[C@@H]C)OCCCC3))))))))c6
|
[C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][S]
|
c19cccc6c1.n17nnnc19.C3(=O)[C@H]4C.C18CC1.CC7.N36.O45.C58
| 0.26087 | 0.404888 | 0.123967 | 0.540122 | 0.000161 | 0.495332 | 0.03 | 0 | 0 | 0.01 | 0.099245 | 0.107968 | 0.184664 | 0.426513 | 0.390567 | 0.03078 | 0.393963 | 0.143307 | 0.145038 | 0.135338 | 0 | 0.09974 | -8.8 | -6.6 | -8.3 | -8 | -8.2 | 0.846 |
C[C@H](c1cnccn1)N1CCN(C2CCCC2)CC1
|
C[C@H]ccnccn6))))))NCCNCCCCC5)))))CC6
|
[C][C@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O]
|
N13CCN4CC1.c15cnccn1.C14CCCC1.C[C@@H]35
| 0.179775 | 0.217357 | 0.058333 | 0.50991 | 0.086524 | 0.002308 | 0.07 | 0 | 0 | 0 | 0.10309 | 0.08238 | 0.241055 | 0.001879 | 0.13967 | 0.009307 | 0.348309 | 0.000003 | 0.119048 | 0.059701 | 0 | 0.009084 | -7.4 | -6.4 | -7.1 | -7.2 | -6.6 | 0.832872 |
O=C(Nc1nnc(Br)s1)[C@H]1C[C@@H](O)CN1
|
O=CNcnncBr)s5))))))[C@H]C[C@@H]O)CN5
|
[O][=C][Branch1][N][N][C][=N][N][=C][Branch1][C][Br][S][Ring1][=Branch1][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1]
|
c13nnc(Br)s1.[C@H]14C[C@@H](O)CN1.O=C24.N23
| 0.255708 | 0.09197 | 0.036697 | 0.520545 | 0.003406 | 0.347991 | 0.09 | 0.324652 | 0.340233 | 0.03 | 0.091027 | 0.051952 | 0.075622 | 0.518099 | 0.114627 | 0.000974 | 0.364379 | 0 | 0.049587 | 0.07563 | 0 | 0 | -6.4 | -5.5 | -6.3 | -6.3 | -6.6 | 0.712133 |
Cc1nncn1CCNC(=O)[C@@H]1CCS(=O)(=O)N1
|
Ccnncn5CCNC=O)[C@@H]CCS=O)=O)N5
|
[C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1]
|
[C@@H]14CCS(=O)(=O)N1.Cc1nncn15.C5C3.C24=O.N23
| 0.139535 | 0.118836 | 0.070796 | 0.521438 | 0.001337 | 0.392235 | 0 | 0.000014 | 0.043937 | 0 | 0.08105 | 0.073951 | 0.107527 | 0.657217 | 0.133069 | 0.00005 | 0.365729 | 0 | 0.08871 | 0.096774 | 0 | 0.000596 | -7.1 | -6.5 | -7.1 | -7.1 | -7.1 | 0.686596 |
O=C(N1C[C@H]2C[C@@H](O)CC[C@H]2C1)[C@]1(O)CCOC1
|
O=CNC[C@H]C[C@@H]O)CC[C@H]6C9)))))))))[C@]O)CCOC5
|
[O][=C][Branch1][P][N][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C@][Branch1][C][O][C][C][O][C][Ring1][=Branch1]
|
N13C[C@H]2C[C@@H](O)CC[C@H]2C1.[C@@]14(O)CCOC1.O=C34
| 0.172549 | 0.179605 | 0.016667 | 0.504995 | 0.002531 | 0.274129 | 0.01 | 0 | 0.00001 | 0.02 | 0.133092 | 0.041002 | 0.233918 | 0.192696 | 0.00737 | 0.000663 | 0.340881 | 0 | 0.046154 | 0.062016 | 0 | 0.00895 | -7 | -6 | -7.3 | -7.4 | -7.5 | 0.678107 |
CC(=O)N1CCC(NC(=O)c2csc(C)c2C)CC1
|
CC=O)NCCCNC=O)ccscC)c5C))))))))CC6
|
[C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S]
|
N13CCC5CC1.c16csc(C)c1C.CC3=O.C46=O.N45
| 0.2249 | 0.133444 | 0.078947 | 0.52448 | 0.00475 | 0.032764 | 0 | 0 | 0.000029 | 0 | 0.132686 | 0.087147 | 0.193607 | 0.023251 | 0.152317 | 0.016853 | 0.370326 | 0.003426 | 0.141667 | 0.131148 | 0 | 0.053249 | -7.9 | -6.7 | -7.5 | -7.5 | -8.2 | 0.901701 |
Cc1nc([C@@H](C)N[C@@H](C)c2cccc(-c3nn[nH]n3)c2)no1
|
Ccnc[C@@H]C)N[C@@H]C)ccccc-cnn[nH]n5)))))c6)))))))))no5
|
[C][C][=N][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][=N][O][Ring2][Ring1][Branch1]
|
c17cccc8c1.Cc1nc6no1.c18nn[nH]n1.[C@H]46C.[C@@H]57C.N45
| 0.30303 | 0.371768 | 0.135593 | 0.555418 | 0.001752 | 0.42794 | 0.11 | 0 | 0.00014 | 0.02 | 0.056314 | 0.098097 | 0.123457 | 0.629786 | 0.092697 | 0.02213 | 0.417077 | 0.005375 | 0.121212 | 0.128788 | 0 | 0.050127 | -8.9 | -7.9 | -9.5 | -8.3 | -9 | 0.741494 |
CC(C)(C)OC(=O)CCCCNC(=O)[C@@H]1CC[C@@H]1C(=O)O
|
CCC)C)OC=O)CCCCNC=O)[C@@H]CC[C@@H]4C=O)O
|
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O]
|
C2(=O)CCCC5.[C@@H]16CC[C@@H]17.CC4(C)C.C36=O.C7(=O)O.O24.N35
| 0.14652 | 0.00653 | 0.03252 | 0.507705 | 0.000443 | 0.509062 | 0 | 0 | 0 | 0 | 0.117698 | 0.054393 | 0.17801 | 0.534775 | 0.009293 | 0.018296 | 0.344976 | 0.006032 | 0.068182 | 0.092308 | 0 | 0.001598 | -6.5 | -4.5 | -5.5 | -5.9 | -6.7 | 0.55139 |
CC(C)CNCC(=O)NC[C@H]1CCCc2ccc(C(=O)O)cc21
|
CCC)CNCC=O)NC[C@H]CCCccccC=O)O))cc6%10
|
[C][C][Branch1][C][C][C][N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring1][=N]
|
C6[C@H]1CCCc2ccc7cc21.CC(C)C4.C5C3=O.C7(=O)O.N45.N36
| 0.376471 | 0.153895 | 0.097561 | 0.519023 | 0.019002 | 0.484859 | 0.01 | 0 | 0 | 0.01 | 0.119887 | 0.099918 | 0.257426 | 0.322427 | 0.162322 | 0.0329 | 0.362078 | 0.017035 | 0.137405 | 0.145038 | 0 | 0.002444 | -8.7 | -7 | -8.8 | -8.6 | -8.4 | 0.719773 |
C[C@H](CNC(=O)c1cnnn1C)NCC(=O)N1CCCCC1
|
C[C@H]CNC=O)ccnnn5C)))))))))NCC=O)NCCCCC6
|
[C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1]
|
c17cnnn1C.N13CCCCC1.C[C@@H]4C5.C6C3=O.C27=O.N25.N46
| 0.184397 | 0.113082 | 0.055556 | 0.523323 | 0.00131 | 0.514092 | 0.01 | 0 | 0 | 0 | 0.083333 | 0.085994 | 0.145631 | 0.612054 | 0.159296 | 0.000598 | 0.368578 | 0 | 0.130769 | 0.072464 | 0 | 0.003726 | -7.6 | -6.7 | -7.6 | -7.7 | -6.7 | 0.741477 |
CN(C)CC1(C(=O)N2CCCN(CCO[C@@H]3CC3(F)F)CC2)CC1
|
CNC)CCC=O)NCCCNCCO[C@@H]CC3F)F)))))))CC7))))))))CC3
|
[C][N][Branch1][C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring1][#C][C][C][Ring2][Ring1][Ring2]
|
N14CCCN8CC1.[C@@H]16CC1(F)F.C19%10CC1.CN7C.C49=O.C8C5.C7%10.O56
| 0.090615 | 0.289775 | 0.038168 | 0.51145 | 0.055428 | 0.003946 | 0.01 | 0 | 0 | 0.01 | 0.090094 | 0.065339 | 0.140824 | 0.003851 | 0.006923 | 0.003391 | 0.350635 | 0 | 0.171875 | 0.078571 | 0 | 0.000026 | -7 | -5.3 | -6.6 | -6.7 | -5.8 | 0.696614 |
COCCC(=O)NCC[C@@H](C)N[C@@H]1CCN(C)C1=O
|
COCCC=O)NCC[C@@H]C)N[C@@H]CCNC)C5=O
|
[C][O][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][N][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O]
|
[C@@H]16CCN(C)C1=O.C3CC2=O.C4C[C@H]5C.CO3.N24.N56
| 0.170543 | 0.006892 | 0.042373 | 0.509475 | 0.001276 | 0.24185 | 0.01 | 0 | 0 | 0 | 0.132686 | 0.086065 | 0.181481 | 0.220158 | 0.008071 | 0.000654 | 0.347652 | 0 | 0.104839 | 0.104 | 0 | 0.001552 | -5.8 | -5.2 | -6.1 | -5.7 | -6.2 | 0.637853 |
CN(Cc1ccc(O)cc1)C(=O)c1ccc(C#N)c(O)c1
|
CNCccccO)cc6)))))))C=O)ccccC#N))cO)c6
|
[C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][O][=C][Ring1][=Branch2]
|
c14ccc(C#N)c(O)c1.c15ccc(O)cc1.CN23.C24=O.C35
| 0.405063 | 0.134894 | 0.194444 | 0.532591 | 0.002973 | 0.533217 | 0.04 | 0 | 0.004087 | 0 | 0.028989 | 0.098583 | 0.119163 | 0.432883 | 0.220863 | 0.033375 | 0.382583 | 0.144115 | 0.181818 | 0.170732 | 0 | 0.127347 | -8.2 | -6.4 | -7.9 | -8.4 | -7.5 | 0.903788 |
C#Cc1cccc(CNC(=O)N[C@H](C)CN2CCC[C@@H](C)C2)c1
|
C#CcccccCNC=O)N[C@H]C)CNCCC[C@@H]C)C6))))))))))))c6
|
[C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1]
|
C#Cc1cccc8c1.N17CCC[C@@H](C)C1.[C@@H]6(C)C7.C34=O.C58.N35.N46
| 0.333333 | 0.135667 | 0.096774 | 0.515225 | 0.175206 | 0.017471 | 0 | 0 | 0 | 0 | 0.118459 | 0.102116 | 0.198374 | 0.010646 | 0.143681 | 0.02633 | 0.35634 | 0.00002 | 0.171875 | 0.126866 | 0 | 0.000963 | -8.1 | -7.2 | -8.4 | -8.4 | -8.3 | 0.82078 |
C[C@@H](NC(=O)Nc1ccnn1Cc1ccc(F)cc1)C1CCOCC1
|
C[C@@H]NC=O)Ncccnn5CccccF)cc6)))))))))))))))CCCOCC6
|
[C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1]
|
c18ccc(F)cc1.c15ccnn16.C17CCOCC1.C[C@@H]47.C23=O.N24.N35.C68
| 0.258503 | 0.334575 | 0.153226 | 0.538663 | 0.000537 | 0.25641 | 0.01 | 0 | 0 | 0.04 | 0.091734 | 0.103273 | 0.165217 | 0.123758 | 0.354943 | 0.075458 | 0.391758 | 0.003092 | 0.154412 | 0.153285 | 0 | 0.034492 | -8.6 | -8.4 | -6.7 | -8.2 | -8.5 | 0.874411 |
CN(C(=O)c1cc(O)cc(-c2nn[nH]n2)c1)C1CCCC1
|
CNC=O)cccO)cc-cnn[nH]n5)))))c6)))))))CCCCC5
|
[C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][N][C][C][C][C][C][Ring1][Branch1]
|
c15cc6cc(O)c1.c16nn[nH]n1.C14CCCC1.CN34.C35=O
| 0.333333 | 0.323788 | 0.10084 | 0.529851 | 0.002266 | 0.570484 | 0.07 | 0 | 0.00058 | 0.01 | 0.098765 | 0.093935 | 0.185277 | 0.631651 | 0.373002 | 0.016051 | 0.378441 | 0.029827 | 0.124031 | 0.114504 | 0 | 0.080309 | -8.8 | -7.6 | -8.8 | -8.5 | -8 | 0.893429 |
C[C@@H]1[C@@H](NCCF)CCN1C(=O)c1coc(C2CCC2)n1
|
C[C@@H][C@@H]NCCF))))CCN5C=O)ccocCCCC4))))n5
|
[C][C@@H1][C@@H1][Branch1][Branch1][N][C][C][F][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2]
|
C[C@@H]1[C@@H]5CCN13.c16coc7n1.C17CCC1.C4CF.C36=O.N45
| 0.260536 | 0.281718 | 0.065574 | 0.513876 | 0.021998 | 0.093943 | 0 | 0 | 0 | 0 | 0.113228 | 0.07823 | 0.236728 | 0.064521 | 0.152202 | 0.022351 | 0.354301 | 0.026546 | 0.099237 | 0.08209 | 0 | 0.036268 | -7.1 | -6.3 | -7.1 | -7.1 | -7.2 | 0.903567 |
CCCCCCCC[C@@H](O)CNc1cncnc1C(=O)OCC
|
CCCCCCCC[C@@H]O)CNccncnc6C=O)OCC
|
[C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C]
|
CCCCCCCC[C@@H](O)C4.c15cncnc16.C26=O.N45.O23.C3C
| 0.243728 | 0.007416 | 0.054264 | 0.521172 | 0.001829 | 0.560036 | 0.09 | 0 | 0 | 0.02 | 0.044444 | 0.05535 | 0.260497 | 0.27783 | 0.148248 | 0.106269 | 0.365327 | 0.000044 | 0.06383 | 0.078571 | 0 | 0.000046 | -6 | -5.9 | -6.3 | -6.3 | -6.7 | 0.453842 |
C[C@@H](O)CN1CCN(C(=O)Cn2ccc(O)nc2=O)CC1
|
C[C@@H]O)CNCCNC=O)CncccO)nc6=O)))))))))CC6
|
[C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][C][Ring1][P]
|
n15ccc(O)nc1=O.N14CCN3CC1.C[C@@H](O)C4.C3(=O)C5
| 0.263566 | 0.114906 | 0.084034 | 0.521121 | 0.008635 | 0.574818 | 0 | 0 | 0.000014 | 0.02 | 0.0875 | 0.112475 | 0.179813 | 0.698119 | 0.133444 | 0.000075 | 0.365249 | 0 | 0.191667 | 0.116279 | 0 | 0.026989 | -7.5 | -6.8 | -7.1 | -7.4 | -7.9 | 0.699541 |
CN(CCC(F)(F)F)C(=O)N[C@H]1COc2ccccc2C1
|
CNCCCF)F)F))))C=O)N[C@H]COcccccc6C%10
|
[C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
|
[C@H]16COc2ccccc2C1.C5CC(F)(F)F.CN35.C34=O.N46
| 0.301587 | 0.148886 | 0.151786 | 0.515591 | 0.004248 | 0.01076 | 0 | 0 | 0.001227 | 0 | 0.064937 | 0.098412 | 0.217617 | 0.007401 | 0.106643 | 0.01536 | 0.356893 | 0.000251 | 0.162602 | 0.125 | 0 | 0.09076 | -7.6 | -6.3 | -7.5 | -7.3 | -8.6 | 0.932203 |
CCOCCNC(=O)Nc1ccc(F)c(Br)c1
|
CCOCCNC=O)NccccF)cBr)c6
|
[C][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2]
|
c17ccc(F)c(Br)c1.C5C6.C23=O.CC4.O45.N26.N37
| 0.25974 | 0.008032 | 0.113208 | 0.518304 | 0.000186 | 0.035061 | 0.01 | 0.000151 | 0.184981 | 0 | 0.023408 | 0.087661 | 0.13913 | 0.021041 | 0.117953 | 0.037123 | 0.360993 | 0.000581 | 0.109244 | 0.108333 | 0 | 0.002785 | -6.4 | -6.2 | -6.6 | -6.5 | -6.9 | 0.821905 |
C[C@H](C#N)C(=O)N1CC2(CCN(C(=O)[C@H](C)NC(N)=O)CC2)C1
|
C[C@H]C#N))C=O)NCCCCNC=O)[C@H]C)NCN)=O)))))CC6)))))C4
|
[C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][Branch1][C][N][=O][C][C][Ring1][=C][C][Ring1][P]
|
N13CC2(CCN4CC2)C1.C[C@H](C#N)C3=O.C4(=O)[C@@H]6C.C5(N)=O.N56
| 0.123711 | 0.09717 | 0.03937 | 0.507969 | 0.001491 | 0.472007 | 0.04 | 0 | 0 | 0 | 0.097561 | 0.058779 | 0.132104 | 0.594604 | 0.008413 | 0.000707 | 0.345375 | 0 | 0.089552 | 0.057554 | 0 | 0.011737 | -8.7 | -6.4 | -8.1 | -7 | -6.8 | 0.738163 |
Cc1cc(N2C[C@@H]3[C@H](C2)[C@H]3NC(=O)[C@H]2C[C@H]2C)nc(-c2ccccn2)n1
|
CcccNC[C@@H][C@H]C5)[C@H]3NC=O)[C@H]C[C@H]3C)))))))))))nc-cccccn6))))))n6
|
[C][C][=C][C][Branch2][Ring1][Branch2][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2]
|
Cc1cc5nc8n1.N15C[C@@H]2[C@@H]6[C@@H]2C1.c18ccccn1.[C@H]17C[C@H]1C.C47=O.N46
| 0.222222 | 0.006949 | 0.124031 | 0.526178 | 0.002092 | 0.304238 | 0.02 | 0 | 0 | 0 | 0.095157 | 0.112048 | 0.165614 | 0.234269 | 0.32691 | 0.023816 | 0.372891 | 0.051378 | 0.152174 | 0.111111 | 0 | 0.02386 | -9.5 | -7.8 | -6 | -8.3 | -9 | 0.914731 |
Cc1cc(C(=O)N2CCC[C@H](N(C)C(=O)CC3CC(C)(C)C3)C2)n[nH]1
|
CcccC=O)NCCC[C@H]NC)C=O)CCCCC)C)C4)))))))C6)))))))n[nH]5
|
[C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][P][=N][NH1][Ring2][Ring1][Branch2]
|
N14CCC[C@H]6C1.Cc1cc7n[nH]1.C18CC(C)(C)C1.C5(=O)C8.C47=O.N56C
| 0.188552 | 0.35218 | 0.077519 | 0.514531 | 0.002714 | 0.273247 | 0.03 | 0 | 0 | 0 | 0.125809 | 0.09137 | 0.219748 | 0.137801 | 0.150816 | 0.047621 | 0.355291 | 0.000343 | 0.133333 | 0.124088 | 0 | 0.000006 | -8.5 | -7.4 | -8.4 | -7.5 | -8.4 | 0.910955 |
CCOCC(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2C2CC2)CC1
|
CCOCC=O)N[C@H]CCCNC=O)[C@@H]C[C@H]3CCC3)))))))CC7
|
[C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][#C]
|
[C@H]17CCCN4CC1.[C@@H]18C[C@H]1C1CC1.C6C3=O.C48=O.CC5.O56.N37
| 0.107744 | 0.334664 | 0.031008 | 0.505591 | 0.001424 | 0.105568 | 0.01 | 0 | 0 | 0 | 0.10143 | 0.065276 | 0.195688 | 0.069579 | 0.009244 | 0.010459 | 0.341781 | 0.000705 | 0.088889 | 0.064748 | 0 | 0.000153 | -7.3 | -5.6 | -7.5 | -7.2 | -6.7 | 0.810049 |
C[C@H]1CCC[C@@H](C(=O)N[C@H]2C[C@@H](NCC(=O)N3CCCC3)C2)C1
|
C[C@H]CCC[C@@H]C=O)N[C@H]C[C@@H]NCC=O)NCCCC5))))))))C4))))))C6
|
[C][C@H1][C][C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][=Branch1]
|
C[C@H]1CCC[C@@H]9C1.[C@H]17C[C@@H]8C1.N15CCCC1.C6C5=O.C49=O.N47.N68
| 0.148148 | 0.260133 | 0.030303 | 0.507031 | 0.002091 | 0.130758 | 0 | 0 | 0 | 0.01 | 0.113637 | 0.054372 | 0.153846 | 0.088593 | 0.008263 | 0.0123 | 0.343958 | 0.000185 | 0.079137 | 0.048611 | 0 | 0.000001 | -8.6 | -6.2 | -8.2 | -7.5 | -8.2 | 0.80963 |
CC(=O)Nc1ccc(Cl)c(C(=O)N2C[C@@H](O)C[C@@H]2C)c1
|
CC=O)NccccCl)cC=O)NC[C@@H]O)C[C@@H]5C)))))))c6
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=C][Ring1][S]
|
c15ccc(Cl)c6c1.N14C[C@@H](O)C[C@@H]1C.CC3=O.C46=O.N35
| 0.358974 | 0.156156 | 0.116071 | 0.516718 | 0.000117 | 0.268971 | 0 | 0 | 0.001412 | 0 | 0.112326 | 0.102769 | 0.240143 | 0.201415 | 0.140946 | 0.020078 | 0.358596 | 0.161186 | 0.130081 | 0.129032 | 0 | 0.083654 | -7.6 | -6.6 | -8.3 | -7.3 | -7.3 | 0.875479 |
CCN(c1ccc(NC(=O)C(=O)N2C[C@@H]3CCCC[C@@H]32)cc1)C(C)C
|
CCNccccNC=O)C=O)NC[C@@H]CCCC[C@@H]68)))))))))))cc6))))))CC)C
|
[C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][C]
|
N15C[C@@H]2CCCC[C@@H]21.c18ccc9cc1.C4(=O)C5=O.N678.C7(C)C.CC6.N49
| 0.263889 | 0.396838 | 0.110236 | 0.514706 | 0.000367 | 0.06077 | 0 | 0 | 0 | 0 | 0.130325 | 0.106748 | 0.220711 | 0.023326 | 0.199328 | 0.069115 | 0.355556 | 0.000001 | 0.165414 | 0.138686 | 0 | 0.000036 | -7.4 | -6.3 | -6.4 | -7.6 | -8.2 | 0.853916 |
CCOc1cc(CN2CCC[C@H]2CN2CCOCC2)ccc1O
|
CCOcccCNCCC[C@H]5CNCCOCC6)))))))))))))ccc6O
|
[C][C][O][C][=C][C][Branch2][Ring1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O]
|
c14cc8ccc1O.N15CCC[C@H]17.N16CCOCC1.CC3.O34.C58.C67
| 0.344569 | 0.353553 | 0.086614 | 0.520196 | 0.023573 | 0.023023 | 0.01 | 0 | 0 | 0.02 | 0.078652 | 0.127641 | 0.292602 | 0.014156 | 0.137891 | 0.016494 | 0.363851 | 0.000036 | 0.169231 | 0.159091 | 0 | 0.000192 | -7.7 | -6.3 | -7.8 | -7.6 | -6.9 | 0.869427 |
O=C(N1CCS(=O)(=O)CC1)N1CCC[C@H](N2CCOCC2)C1
|
O=CNCCS=O)=O)CC6))))))NCCC[C@H]NCCOCC6))))))C6
|
[O][=C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][C][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N]
|
N13CCS(=O)(=O)CC1.N14CCC[C@H]5C1.N15CCOCC1.O=C34
| 0.092409 | 0.19245 | 0.022901 | 0.259598 | 0.002125 | 0.242061 | 0 | 0 | 0 | 0 | 0.063322 | 0.062885 | 0.119816 | 0.207954 | 0.006256 | 0.000547 | 0.347837 | 0 | 0.088235 | 0.041958 | 0 | 0.001095 | -7.8 | -6.6 | -5.9 | -7.8 | -6.7 | 0.655843 |
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