smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | -0.254119 |
Nc1c2CCCCc2nc3ccccc13 | -1.493097 |
Cc1cccc(NC(=O)NCC(N2CCOCC2)c3cccnc3)c1 | -0.14602 |
CCCSc1ncccc1C(=O)N[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3 | 0.078493 |
Clc1cccc(NC(=O)c2ccccn2)c1 | 1.018121 |
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4OC)cc1 | 0.801923 |
COc1ccccc1Cn2c(C)nc3ccccc23 | 1.076328 |
COCCCc1cc(Nc2ccnc(NCc3onc(C)c3)n2)n[nH]1 | -0.112759 |
COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCCC5 | -0.104443 |
O=C(Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccccc4 | -0.960918 |
CC(C)[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O | -0.121074 |
CCCSc1ncccc1C(=O)N(C)C2CCOCC2 | -0.453686 |
C[C@@H](Oc1ccc(SCCCCCc2ccccc2)cc1)C(=O)c3nc(C)c(CCCC(=O)O)s3 | 1.167796 |
Cc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | -0.279065 |
O=C(Nc1nnn[nH]1)C2=CC(=C3C=CC=CN3C2=O)Oc4ccccc4 | -1.251953 |
Clc1ccccc1c2cnn[nH]2 | 0.41942 |
COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3 | -0.104443 |
COc1cc(N2CCN(C)CC2)c3NC(=CC(=O)c3c1)C(=O)Nc4ccc(cc4)N5CCOCC5 | 0.43605 |
CN1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cn2 | 0.15333 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)[N+](=O)[O-] | 1.600191 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)N)C(=O)C(F)(F)F | -0.836189 |
Cc1c(Sc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O | -0.279065 |
COc1ccc(Nc2ccccc2C(=O)O)cc1 | -0.811243 |
OC(=O)COc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | -0.14602 |
CN(C)S(=O)(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1 | -1.684348 |
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4ccns4 | -0.021291 |
CN1CCN(CC1)c2ccc(Nc3ncc(F)c(N[C@@H]4[C@@H]5C[C@@H](C=C5)[C@@H]4C(=O)N)n3)cc2C | 0.602356 |
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCCC4)n1)c5cc(CO)ccc5C | 1.683344 |
COc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4 | 0.15333 |
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3 | -2.291365 |
O=C1C(=O)c2cccnc2c3ccccc13 | -0.245803 |
CC(C)COc1cc(OC(C)C)cc(c1)C(=O)Nc2ccc(cn2)C(=O)O | -0.478632 |
CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4 | 1.666713 |
CC12NC(Cc3ccccc13)c4ccccc24 | -0.395479 |
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc(OC(CO)CO)c2Cl)n[nH]1 | 0.494257 |
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3ccc(Cl)cc3)CC1 | 0.527518 |
CCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(=N)N)cc1 | -0.894396 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(c3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | -0.229173 |
FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F | 1.184426 |
O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 | 0.211537 |
OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3 | -0.811243 |
CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | -1.052386 |
Clc1cccc(c1Cl)n2nnnc2NCc3ccccc3Oc4ccccn4 | 1.201057 |
CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2 | 1.092958 |
Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1 | 0.228168 |
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 | 1.059697 |
CCCCC1(CC)C(=O)NC(=O)NC1=O | -0.561784 |
N(c1ccccc1)c2ncnc3ccccc23 | 0.635617 |
OC1(CNCCc2ccccc12)c3ccccc3 | -0.661568 |
O=S(=O)(N1CCCC1)c2ccccc2c3ccc(CNC4CCOCC4)cc3 | -0.644937 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2 | 1.383993 |
OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4 | 0.261429 |
OC(=O)COc1ccc(Cl)cc1c2cccc(c2)C#N | -2.01696 |
O=C(Nc1nccs1)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4 | 0.311321 |
COc1ccc2c(c1)[nH]c3c(C)nccc23 | 0.602356 |
CC(C)OC(=O)C1=CN(Cc2c(F)cccc2F)c3sc(c(CN(C)Cc4ccccc4)c3C1=O)c5ccc(NC(=O)C(C)C)cc5 | 1.101273 |
COc1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1OC | 1.018121 |
COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | -1.301845 |
Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1 | -1.077332 |
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4cccc(OCc5ccccn5)c4)nn3 | 0.768662 |
O=C(Nc1ccccn1)c2ccccc2 | 0.020286 |
Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC34CC5CC(CC(C5)C3)C4 | -0.827874 |
CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ncccc4[nH]3)c(C)c2c1 | 1.70829 |
CC(=O)NCc1ccc(CN2CCN(CC2)c3ccc(F)cc3F)cc1 | 0.269745 |
CCOC(=O)c1c(C)n(Cc2occc2)c3ccc(O)cc13 | 1.101273 |
CC(Oc1c(Cl)cccc1Cl)C2=NCCN2 | -1.409944 |
C[C@@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)C#N | 0.768662 |
N[C@@H]1CCCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O | -0.170966 |
CCCCCCN1CC[C@@]2(C)[C@@H](C)C1Cc3ccc(O)cc23 | 0.269745 |
CN([C@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4 | 0.934968 |
Cc1nc(CSc2ccc(Cl)cc2)cc(n1)N3CCOCC3 | 1.00149 |
[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccccn3 | 0.519203 |
Oc1ccc(cc1)c2nc3ccccc3nc2c4ccc(O)cc4 | 0.43605 |
O=C(CC12CC3CC(CC(C3)C1)C2)Nc4ccc5[nH]ncc5c4 | 1.541984 |
CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O | 0.801923 |
OCCO[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23 | 1.658398 |
OCC(=O)N1CCC[C@@H]1COc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23 | 1.275895 |
NC1=NC(CC(=O)N1)c2ccc(Cl)c(Cl)c2 | -0.595046 |
CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc12 | -1.750871 |
Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccccc4)CC3 | 0.27806 |
[O-][N+](=O)c1cccc2ccc(nc12)C(Cl)(Cl)Cl | 1.267579 |
C[C@@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C | -0.811243 |
Clc1cccc(NNC(=O)c2cccnc2Cl)c1 | -0.254119 |
CC(C)Nc1ccc2cnn(c3cncc(n3)n4ccc(CC(=O)O)c4)c2c1 | -0.777982 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | 0.602356 |
CNC(=O)c1ccccc1Sc2ccc3c(\C=C\c4ccccn4)n[nH]c3c2 | 1.350732 |
CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 | -1.31016 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(ccn34)N5CCCC5)N6CCN(CC6)C(=O)C | 1.101273 |
CCN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2 | 0.086808 |
Nc1ccccc1NC(=O)c2ccc(cc2)c3ncc(CN4CCC4)cc3C#N | -0.794613 |
COc1cc(OC)c(cc1NC(=O)Cc2ccnc(F)c2)S(=O)(=O)N3C(C)CCc4ccccc34 | 0.261429 |
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F | -0.137705 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cc5ccccc5s4)C3=O | -0.14602 |
CCN1CCOC(C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3 | -0.062867 |
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4cccnc4 | 1.226003 |
CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc2ccc(OC)cc2 | -1.476466 |
Cc1ccnc(NCc2ccccc2O)c1 | 0.976544 |
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3Cl)c(OC)c1 | 0.003655 |
NC(=O)c1cncc(c1)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3 | -1.626141 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)cnc13 | 0.594041 |