smiles
stringlengths 6
106
| zincid
stringlengths 16
16
| tranche
stringclasses 354
values | score
float64 -68.88
71.7
|
|---|---|---|---|
O=C(NC[C@]1(F)CC[C@H](C(=O)O)CC1)c1nn(C2CCCC2)cc1I | ZINCpD000006EJz6 | H25P330 | -23.86 |
CC(F)(F)[C@H](NC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1)C(=O)O | ZINCpD0000053ifY | H25P330 | -28.19 |
O=C(Nc1ncc(C2CCOCC2)s1)N1CC[C@@H](n2cc(Cl)cn2)C1 | ZINCpD000001VMHl | H25P330 | -30.96 |
O=C(Nc1ncc(C2CCOCC2)s1)[C@@H](O)Cc1c(F)cccc1Cl | ZINCpD000001VMHF | H25P330 | -34.76 |
COCC(C)(C)CC(=O)N[C@@H](CN=c1[nH]nc(C)s1)C1CCCCC1 | ZINCpD000005knJm | H25P330 | -28.14 |
CC(C)[C@@H](CCNC(=O)C=C1CCSCC1)Nc1ncc(Br)c(O)n1 | ZINCpD0000051QEy | H25P330 | -30.18 |
O=C(Nc1ncc(C2CC2)s1)N[C@H]1CCc2nc(C(F)(F)F)cn2C1 | ZINCpD000001VMFD | H25P330 | -26.21 |
Cc1c(F)cccc1C(=O)N[C@H]1C[C@H](N=c2[nH]nc(C(F)(F)F)s2)C1 | ZINCpD000005w6Hl | H25P330 | -30.61 |
COC(=O)c1ccc2c(S(=O)(=O)Nc3cc(Cl)ccc3Br)ncn2c1 | ZINCpD000001ITLn | H25P330 | -41.12 |
Cc1nc(NC(=O)[C@@H](C)N2CC[C@H](Oc3cncc(Br)c3)C2)sc1C | ZINCpD000001S9Ix | H25P330 | -38.51 |
O=C(Nc1ncc(C(F)(F)F)s1)N[C@@H](CO)[C@H]1CCc2ccccc21 | ZINCpD000001VMDg | H25P330 | -32.64 |
C[C@@H](Cc1cncc2ccccc12)C(=O)NOc1cccc(C#N)c1 | ZINCpD000001MQI3 | H25P330 | -36.32 |
O=C(N[C@@H]1[C@H]2CCCC(F)(F)[C@H]21)c1c[nH]c2c(F)ccc(F)c2c1=O | ZINCpD000001VmAW | H25P330 | -26.42 |
CS[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc(O)c(Cl)c1 | ZINCpD000001MqE9 | H25P330 | -34.16 |
O=C(NC[C@H](Cc1ccccc1)C(=O)O)c1ccc(C(F)F)nc1Cl | ZINCpD000006EJuD | H25P330 | -34.29 |
O=C(Nc1ncc(C(=O)C(F)(F)F)s1)c1cccc2cc(O)ncc12 | ZINCpD000001VMAO | H25P330 | -43.46 |
COCc1nc(O)cc(NCCCCNC(=O)c2cc(Cl)c(Cl)s2)n1 | ZINCpD000005kPjm | H25P330 | -27.42 |
Cc1nc(NC(=O)[C@]2(CO)CCCO2)sc1Cc1ccc(Cl)cc1F | ZINCpD000001S9R6 | H25P330 | -31.87 |
Cc1nc(NC(=O)c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)ns1 | ZINCpD000001S9VX | H25P330 | -26.63 |
O=C(Nc1nc2c(s1)COCC2)N1CCC[C@@H]1C[C@H](O)c1cccs1 | ZINCpD000001VM8F | H25P330 | -34.17 |
C[C@@H](Cc1ccccc1F)C(=O)NCc1ccccc1CCC(=O)O | ZINCpD000001MQ3F | H25P330 | -28.34 |
CO[C@@H](C(=O)NC(C)(C)CN=c1[nH]nc(C2CC2)s1)C1CCCCC1 | ZINCpD000005kRIa | H25P330 | -29.46 |
CS[C@@H]1CC[C@@H](N(C)C(=O)[C@H](C)n2c(S)nc3ccccc3c2=O)C1 | ZINCpD000001Mq2w | H25P330 | -32.02 |
O=C(Nc1nc2c(s1)CC1(CCOCC1)CC2)[C@@H](O)C1CCCCC1 | ZINCpD000001VM3z | H25P330 | -25.67 |
O=C(Nc1nc2c(s1)CC1(CCOCC1)CC2)[C@@H]1CC[C@]12CCCO2 | ZINCpD000001VM3C | H25P330 | -21.95 |
COCCC1(C(=O)NCCCCN=c2[nH]nc(C(F)F)s2)CCCC1 | ZINCpD000005ksU7 | H25P330 | -27.13 |
O=C(N[C@@H](Cc1cnc(Br)c(Br)c1)C(=O)O)c1ccncc1C(F)F | ZINCpD000006EJSM | H25P330 | -29.38 |
C[C@]1(Br)C[C@H]1C(=O)NC[C@@]1(C)CCCN1C(=O)c1ccc(Cl)c(O)c1 | ZINCpD000005vysr | H25P330 | -30.16 |
COCCC1(C(=O)N[C@@H](C)[C@H](N=c2[nH]nc(C)s2)C(C)C)CCCC1 | ZINCpD000005kt7I | H25P330 | -17.94 |
COC(=O)c1cccc([S@@](C)(=O)=NC(=O)c2cc(F)cc(Br)c2O)c1 | ZINCpD000001IWIj | H25P330 | -33.26 |
COC(=O)c1cccc(NS(=O)(=O)c2cc(Br)c(OC)cc2Br)c1N | ZINCpD000001IWk6 | H25P330 | -31.89 |
O=C(Nc1nc2c(Br)cc(OC(F)(F)F)cc2s1)[C@H](O)c1cnc[nH]1 | ZINCpD000001VLZc | H25P330 | -29.15 |
C[C@@H](Cc1ccccc1)n1cccc1C(=O)N1CCC[C@]1(C)C(=O)O | ZINCpD000001MPQj | H25P330 | -26.36 |
O=C(NC[C@@]1(C(=O)O)CC2CCC1CC2)C(F)(F)c1ccc(F)cc1 | ZINCpD000006EJrG | H25P330 | -34 |
CC(C)[C@@H](N=c1[nH]nc(C#N)s1)[C@@H](C)NC(=O)CC12CCC(CC1)C2 | ZINCpD0000051Zs3 | H25P330 | -29.06 |
C[C@]1(Br)C[C@@H]1C(=O)N[C@H]1CCCN(C(=O)c2c(O)cccc2Cl)CC1 | ZINCpD000005vxyu | H25P330 | -23.56 |
COC(=O)[C@H]1CCN(C(=O)Nc2nc3ccc4scnc4c3s2)[C@H]1C | ZINCpD000001Ixid | H25P330 | -27.17 |
O=C(Nc1nc(SCc2ccccc2)ns1)N1CC[C@@H]2COC[C@H]2C1 | ZINCpD000001VLW1 | H25P330 | -34.96 |
COC(=O)[C@H]1CCc2sc(NC(=O)NCCCSCC(C)C)nc2C1 | ZINCpD000001Iy23 | H25P330 | -27.58 |