smiles
stringlengths 6
106
| zincid
stringlengths 16
16
| tranche
stringclasses 354
values | score
float64 -68.88
71.7
|
|---|---|---|---|
CC1(C)C[C@H](CNS(=O)(=O)c2nc[nH]n2)CO1 | ZINCh500000envDk | H17M000 | -24.63 |
CN(Cc1nn[nH]n1)C[C@H](O)[C@H]1CCCOC1 | ZINCh500000eo3Gs | H17M000 | -28 |
CCn1ncc(=NC(=O)NC[C@@](C)(O)CO)[nH]1 | ZINCh500000enVdj | H17M000 | -24.67 |
CCC(=O)N1C[C@@H](CC(=O)O)O[C@H]2COC[C@@H]21 | ZINCh500000enzp7 | H17M000 | -19.02 |
C[C@H](O)[C@@H](NC(=O)CC1OCCCO1)C(=O)O | ZINCh500000cfD29 | H17M000 | -20.13 |
C[C@@H](CNC(=O)C[C@H]1C=CS(=O)(=O)C1)C(=O)O | ZINCh500000cfCFT | H17M000 | -30.8 |
CN(Cc1nn[nH]n1)Cc1cc(=O)c(O)co1 | ZINCh500000eo3GG | H17M000 | -26.16 |
O=C(N[C@@H]1C[C@H](c2nn[nH]n2)C[C@H]1O)C(F)F | ZINCh500000epMYR | H17M000 | -25.86 |
CN(CCC(=O)O)C(=O)[C@H](N)c1ccnn1C | ZINCh500000c7seU | H17M000 | -20.79 |
C[C@H](O)[C@H](NC(=O)[C@@H]1CC(=O)C1(C)C)C(=O)O | ZINCh500000cfD2v | H17M000 | -14.74 |
CN1C[C@@H](C(=O)N2CC[C@@]2(C)C(=O)O)CC1=O | ZINCh500000cfBP7 | H17M000 | -22.84 |
C[C@H](OCC1CC1)C(=O)NC1(C(=O)O)COC1 | ZINCh500000cfD30 | H17M000 | -22.78 |
CN(C)[C@@H]1COC[C@H]1NC(=O)[C@@H]1C[C@H]1C(=O)O | ZINCh500000enZK3 | H17M000 | -18.42 |
O=C(O)[C@]12CC[C@H]1CCN2S(=O)(=O)NC1CC1 | ZINCh500000epOVq | H17M000 | -12.78 |
O=C(O)C1=NO[C@@H]2CN(C(=O)CC(F)F)C[C@H]12 | ZINCh500000epOlV | H17M000 | -18.54 |
CN(Cc1nn[nH]n1)C(=O)c1ncncc1Cl | ZINCh500000eo3FE | H17M000 | -25.48 |
CO[C@@H]1C[C@H]1C(=O)NNC(=O)c1nc(C)ns1 | ZINCh500000eoE84 | H17M000 | -33.49 |
CCn1ccc(=NC(=O)NC[C@H](O)C(=O)O)[nH]1 | ZINCh500000c7rTX | H17M000 | -19.34 |
CC[C@H](CC(=O)N[C@H]1CC(=O)N(C)C1)C(=O)O | ZINCh500000c7rFi | H17M000 | -19.81 |
Cc1c(C(=O)Nn2cnnc2O)c(Cl)nn1C | ZINCh500000epcLN | H17M000 | -35.68 |
CNCc1cn(C[C@H]2CC[C@@H](C(=O)O)O2)nn1 | ZINCh500000eoeBG | H17M000 | -29.09 |
CCn1cc(CNC2CN(CC(=O)O)C2)cn1 | ZINCh500000c7rTu | H17M000 | -29.66 |
CCc1cnc(CC(=O)Nc2nc(=O)o[nH]2)[nH]1 | ZINCh500000enUtS | H17M000 | -27.87 |
CO[C@@H]1[C@@H](NC(=O)[C@@H](F)C(=O)O)COC1(C)C | ZINCh500000eoEeJ | H17M000 | -14.71 |
O=C(N[C@@H]1C[C@@H]1F)[C@]1(c2nn[nH]n2)CCOC1 | ZINCh500000epMQN | H17M000 | -23.17 |
CCCOCC(=O)N[C@H]1CCN(CC(=O)O)C1 | ZINCh500000cfBn2 | H17M000 | -24.17 |
COC[C@](C)(OC)C(=O)NC[C@@H](OC)C(=O)O | ZINCh500000cfCi8 | H17M000 | -23.1 |
CN(Cc1ncn(C)n1)S(=O)(=O)c1ncc[nH]1 | ZINCh500000eo3Bf | H17M000 | -24.07 |
C[C@@H]1CN(C[C@@H](CO)CC(=O)O)C[C@@H](C)S1=O | ZINCh500000c7uy9 | H17M000 | -32.06 |
CC[C@H](CC(=O)NC[C@]1(O)CCOC1)C(=O)O | ZINCh500000c7rEu | H17M000 | -17.65 |
CC[C@@](C)(COC)NS(=O)(=O)N(C)CC(=O)O | ZINCh500000c7rxq | H17M000 | -29.07 |
CN(CC(=O)O)C(=O)NC[C@@H]1COC(C)(C)O1 | ZINCh500000cfBLy | H17M000 | -20.02 |
C[C@H]1C[C@H](NC(=O)NC2(C(=O)O)COC2)CO1 | ZINCh500000cfD7O | H17M000 | -19.97 |
CCc1c[nH]cc1C(=O)NOCc1nn[nH]n1 | ZINCh500000enUpc | H17M000 | -22.08 |
C[C@H]1OCCC[C@@H]1C(=O)N[C@H](CCO)C(=O)O | ZINCh500000cfD86 | H17M000 | -20.81 |
C[C@H]1CO[C@H](C(=O)N2CC(c3nn[nH]n3)C2)C1 | ZINCh500000c7vLw | H17M000 | -23.75 |
COC[C@@H](C)CC(=O)NO[C@@H](COC)C(=O)O | ZINCh500000cfC8X | H17M000 | -13.86 |
CN(Cc1nn[nH]n1)C(=O)C=Cc1cocn1 | ZINCh500000eo3CY | H17M000 | -28.4 |
C[C@](NC(=O)[C@@H]1COC(=O)C1)(C(=O)O)C1CC1 | ZINCh500000cfDac | H17M000 | -13.85 |
C[C@@H](NC(N)=O)c1nnn(C(C)(C)C(=O)O)n1 | ZINCh500000cfCHv | H17M000 | -24.31 |
CCn1cc(S(=O)(=O)N(C)CC(=O)O)c(C)n1 | ZINCh500000c7rTF | H17M000 | -28.9 |
CN1CC[C@@H](CNS(=O)(=O)[C@H]2CC2(F)F)C1=O | ZINCh500000eo6Rb | H17M000 | -26.13 |
C[C@]1(C(=O)N[C@H](CC(N)=O)C(=O)O)C[C@@]1(F)Cl | ZINCh500000cfDbF | H17M000 | -22.5 |
CN(CCC#N)C(=O)c1nc(O)nc(O)c1F | ZINCh500000cOxRv | H17M000 | -20.65 |
CCc1nc[nH]c1C(=O)NOCc1nn[nH]n1 | ZINCh500000enUD2 | H17M000 | -28.96 |
CCc1nc(O)sc1S(=O)(=O)N[C@@H]1C[C@H]1CO | ZINCh500000enUCu | H17M000 | -33.69 |
O=C(O)[C@@H](CCO)NC(=O)[C@@H]1C[C@@H]2CC[C@H]1O2 | ZINCh500000epOzN | H17M000 | -24.04 |
Cc1c[nH]c(C(=O)NC[C@H](C)c2nn[nH]n2)n1 | ZINCh500000epcSG | H17M000 | -26.4 |
COC(=O)[C@@]1(C(=O)Nc2nc(=O)o[nH]2)C[C@H]1C | ZINCh500000c7sIN | H17M000 | -27.19 |
CN1N=C[C@@H](CC(=O)NCc2cnc[nH]2)C1=O | ZINCh500000eo8MG | H17M000 | -29.9 |
CCSc1nnc(NC(=O)CNC(=O)CN)s1 | ZINCh50000001neq | H17M000 | -25.22 |
CN1CCN(S(=O)(=O)C[C@H]2C[C@H]2C(=O)O)CC1 | ZINCh500000eo6fp | H17M000 | -25.09 |
O=C(O)[C@H](CO)NC(=O)[C@@H]1[C@H]2CC(F)(F)C[C@H]21 | ZINCh500000epOOz | H17M000 | -21.11 |
CC[C@]1(C)C[C@@H]1C(=O)NCC(=O)NS(C)(=O)=O | ZINCh500000enTYu | H17M000 | -27.65 |
CC[C@](C)(C(N)=O)C(=O)N[C@H](C)c1nn[nH]n1 | ZINCh500000enTyC | H17M000 | -20.78 |
COC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC#N | ZINCh500000c7sJd | H17M000 | -17.92 |
O=C(OCCc1nn[nH]n1)[C@@]12CC[C@@H](CO1)C2 | ZINCh500000epP3t | H17M000 | -28.27 |
C[C@H](NC(=O)[C@@H](F)C(=O)O)[C@@H](C)n1cncn1 | ZINCh500000c7vg4 | H17M000 | -24.2 |
CC12CN(C(=O)[C@H]3CC(=O)N3)C(C(=O)O)(C1)C2 | ZINCh500000cfBhG | H17M000 | -15.66 |
CC[C@@H](N)C(=O)NS(=O)(=O)c1cnn(C)c1Cl | ZINCh50000001pOK | H17M000 | -27.17 |
C#CC[C@H](O)C(=O)NOC[C@@H]1COC(C)(C)O1 | ZINCh500000en5Wi | H17M000 | -26.4 |
C#CC[C@H](O)C(=O)NOC[C@H]1COC(C)(C)O1 | ZINCh500000en5Wk | H17M000 | -25.52 |
O=C([C@@H]1C[C@@H]2CC[C@H]1O2)N1CC(O)(C(=O)O)C1 | ZINCh500000epPCM | H17M000 | -22.58 |
CO[C@H](CNC(=O)C(F)(F)C(C)(C)O)C(=O)O | ZINCh500000cfCpn | H17M000 | -22.63 |
COC(=O)c1nc(C(=O)Nc2nn[nH]n2)co1 | ZINCh500000c7sKs | H17M000 | -28.79 |
O=C(COCC1CCC1)N[C@H](CCO)C(=O)O | ZINCh500000cfDEb | H17M000 | -20.22 |
CC1(C)NC(=O)C[C@@H]1C(=O)NCC=CC(=O)O | ZINCh500000cfBgK | H17M000 | -23.02 |
CN(CCS(C)(=O)=O)Cc1cc(C(=O)O)no1 | ZINCh500000c7skY | H17M000 | -18.29 |
CC[C@](C)(C(N)=O)C(=O)NCCSCC(=O)O | ZINCh500000cfBGB | H17M000 | -23.98 |
Cc1ccn([C@@H](C)C(=O)N[C@H](CO)C(=O)O)n1 | ZINCh500000cfDfd | H17M000 | -21.62 |
C#C[C@@H](NS(=O)(=O)c1nnn(C)n1)C1CCC1 | ZINCh500000en6CH | H17M000 | -32.46 |
CN(C[C@@H](CO)CC(=O)O)[C@@H]1CCS(=O)(=O)C1 | ZINCh500000c7slC | H17M000 | -23.18 |
COC(C)(C)CS(=O)(=O)N[C@](C)(CO)C(=O)O | ZINCh500000c7sLd | H17M000 | -14.37 |
C[C@H](O)C[C@H](C(=O)O)N1C[C@@H](C)O[C@@H](CO)C1 | ZINCh500000c7vpA | H17M000 | -24.2 |
C[C@H](Cc1nn[nH]n1)NC(=O)C1CCOCC1 | ZINCh500000c7v9L | H17M000 | -23.16 |
C#C[C@@H]1COCCN1C(=O)[C@H](C)c1nn[nH]n1 | ZINCh500000en6H7 | H17M000 | -26.42 |
CC[C@H](C)NC(=O)CN1C[C@@H](O)C[C@H]1C(=O)O | ZINCh500000c7rB4 | H17M000 | -17.25 |
CN(CCn1cncn1)C(=O)[C@](C)(F)C(=O)O | ZINCh500000c7sll | H17M000 | -25.17 |
NC(=O)NC1CC(NS(=O)(=O)c2nccs2)C1 | ZINCh500000eppo9 | H17M000 | -24.8 |
C[C@@H](F)CNC(=O)Cn1cc(CC(=O)O)nn1 | ZINCh500000kHhl2 | H17M000 | -23.66 |
CC1(C)CC[C@@H](C(=O)N(CCO)CC(=O)O)O1 | ZINCh500000cfBfb | H17M000 | -23.47 |
NC(=O)[C@@H]1CC[C@H](C(=O)NC2(C(=O)O)CC2)C1 | ZINCh500000epq4f | H17M000 | -22.14 |
COc1n[nH]cc1NC(=O)[C@H](C)c1nn[nH]n1 | ZINCh500000eoHes | H17M000 | -29.3 |
O=C(O)[C@H]1[C@@H](O)[C@@H](O)CCN1CCOC(F)F | ZINCh500000kFWeA | H17M000 | -17.73 |
C[C@@H]1CN(Cc2cc(C(=O)O)nn2C)C[C@@H]1O | ZINCh500000c7uyM | H17M000 | -17.22 |
Cc1nc(CC(=O)N[C@@H](C(=O)O)[C@@H](C)O)cs1 | ZINCh500000cfDhN | H17M000 | -24.69 |
C[C@H](O)C[C@H](C)NC(=O)[C@H]1OCC[C@H]1C(=O)O | ZINCh500000c7vpO | H17M000 | -16.94 |
COC[C@@H](ONC(=O)[C@@H]1CCCOC1)C(=O)O | ZINCh500000cfCb7 | H17M000 | -21.87 |
O=C(NS(=O)(=O)N1CCC1)[C@H]1C2CCN1CC2 | ZINCh500000epLUW | H17M000 | -14.07 |
C[C@H]1OCC[C@@H]1CC(=O)NCc1nc(O)n[nH]1 | ZINCh500000c7vPT | H17M000 | -33.97 |
O=C(NC1(C(=O)O)COC1)c1ccc(Cl)nn1 | ZINCh500000cfDHx | H17M000 | -19.86 |
COC[C@@H](ONC(=O)C[C@@H]1CCCO1)C(=O)O | ZINCh500000cfCaR | H17M000 | -24.62 |
COCC(=O)N1C[C@@H](CC(=O)O)OCC12CC2 | ZINCh500000c7sO6 | H17M000 | -21.28 |
O=C(c1ccsc1)N1CC(O)(c2nn[nH]n2)C1 | ZINCh500000epQGX | H17M000 | -26.39 |
CN(Cc1cc[nH]n1)C[C@@H](O)[C@@H](O)CC(=O)O | ZINCh500000c7soE | H17M000 | -21.38 |
C[C@H](Cc1nn[nH]n1)NC(=O)[C@@H]1CO[C@H](C)C1 | ZINCh500000c7vaS | H17M000 | -24.1 |
COCO[C@@H](C)C(=O)N1CC([C@@H](F)C(=O)O)C1 | ZINCh500000cfC7o | H17M000 | -21.16 |
CC(C)[C@H](NC=O)C(=O)NCC1(C(=O)O)CC1 | ZINCh500000cfBcJ | H17M000 | -23.02 |
CCN1CC[C@H]1C(=O)NC(C)(C)c1nn[nH]n1 | ZINCh500000c7r83 | H17M000 | -21.92 |
O=C(NC[C@@H]1CC1(F)F)NC1(C(=O)O)COC1 | ZINCh500000cfDIz | H17M000 | -24.5 |