smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
O=C1NC(=O)C(Cc2ccc3ccccc3c2)S1 | 0.194907 |
C1CC1Nc2ccc3nnc(c4ccccc4)n3n2 | 0.810238 |
CC(C)CC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4 | -0.44537 |
C[C@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N | 0.893391 |
C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(c5)C(=O)NCCO | 0.261429 |
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCNCC3 | -2.532508 |
COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)cc1 | -2.258103 |
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cn[nH]c4 | -0.037921 |
O=C(Nc1ccccc1)c2ccccc2 | 0.519203 |
CCN(CC)CCNc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c23 | 0.934968 |
Fc1cc(ccc1C2=CCS(=O)(=O)CC2)N3C[C@H](Cn4nncc4F)OC3=O | 1.134535 |
Oc1ccc(Cl)cc1C(=O)Nc2ccc(F)cc2F | 1.184426 |
CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2 | 0.111754 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13 | 1.932802 |
CN(C)C(=O)CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | 0.186592 |
C[C@H]1C[C@H](CN1C#N)NS(=O)(=O)c2cc(Br)ccc2Br | -0.037921 |
CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2 | 0.103439 |
OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4 | -1.160485 |
Cn1cc(cc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | 1.741551 |
COc1ccc(CN2C(=O)CCC2(C)C(=O)NC3CCCCC3)c(OC)c1 | 0.169961 |
COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1C | 0.502573 |
OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4 | 0.061862 |
NC1(CCC1)c2ccc(cc2)c3ncc4ccncc4c3c5ccccc5 | 0.020286 |
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCN(CC2)c3ccccc3 | -0.353902 |
COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1 | -0.520208 |
Fc1ccc(C2CCN(CC2)C(=S)COCc3ccncc3)c(Cl)c1 | 1.70829 |
CN1C=CNC1=S | -2.15832 |
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(cc45)C#N)CC3)nc2N1 | -1.617826 |
Cc1nc2ccc(Cl)cn2c1c3ccnc(N)n3 | 0.261429 |
CCCOc1cc(OCCCN2CCCC2)ccc1C(=O)Nc3cccc(O)c3 | 0.236483 |
Oc1ccc(cc1)C2=Cc3cccc(O)c3OC2=O | 0.519203 |
COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | -0.678198 |
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14 | 0.893391 |
COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C | 1.691659 |
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(NC(=O)C)cc4 | 0.602356 |
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc4OCOc4c3 | 1.101273 |
Clc1ccccc1CCNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O | -0.736405 |
CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Nc34)N5CCOCC5)c6sc7ccccc7c26)CC1 | 0.352897 |
CC(C)N(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | 0.128385 |
COc1cc(F)ccc1c2cncc(CNC(=O)c3ccccn3)c2 | 0.851815 |
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCC#N | -1.742555 |
Cc1sc(N)nc1c2ccccc2 | 0.477627 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)CN3CCOCC3)C(=O)C(F)(F)F | -0.14602 |
CC(C)(C(=O)N)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br | 0.120069 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3cc(nn3)C#N | -1.143855 |
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3cc(F)ccc3[nH]2 | 1.101273 |
CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3cccc(F)c3)c4ccccc4 | 1.558614 |
CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 | -0.703144 |
Nc1nccc2ccccc12 | -0.561784 |
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO | 1.492092 |
CC(C)Oc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | 0.768662 |
CC(CC(=O)NCc1ccccc1)C2CCCO2 | -0.062867 |
O.O.O.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C | 1.018121 |
Nc1nc(N)c2nc(CO)cnc2n1 | -2.183266 |
CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1 | -0.420424 |
c1ccc2ncccc2c1 | -0.071182 |
Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](C3)Oc4cccc(c4)C(=O)N)s1 | 0.219853 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5nccs5 | 0.319636 |
COc1cc(ccc1Nc2ncc(Br)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C | 1.267579 |
COc1cc(Nc2ncc(C)s2)nc(N[C@@H](C)c3ncc(F)cn3)n1 | 0.677194 |
O[C@@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4ccc5OCC(=O)Nc5n4 | -1.71761 |
C[C@H](Nc1cnc(C)c(Nc2cc(C)[nH]n2)n1)c3ccc(F)cn3 | -0.370533 |
Fc1cccc2[nH]c3CCN(Cc3c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 0.851815 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCCC4 | 1.350732 |
COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 0.186592 |
CC#Cc1cncc(c1)c2cccc(c2)C3(N=C(C)C(=N3)N)C4CC4 | 0.934968 |
Cc1ccc2c(c1)c(Sc3ccccc3)c(CC(=O)O)n2C | -0.362217 |
COc1ccc(cc1)c2cc(O)c3cc(Cl)ccc3n2 | 0.43605 |
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | 0.569095 |
CC[C@H](NC(=O)c1c(c(nc2ccccc12)c3ccccc3)S(=O)(=O)C)c4ccccc4 | 0.826869 |
Cc1ccc(cc1)c2c[nH]nn2 | 0.336267 |
O[C@H](CNC(=O)c1c[nH]nc1C2CC2)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 0.810238 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F | 0.194907 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)C2CCCCC2)c3ccccc3)C(C)(C)C | -0.353902 |
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 | 1.209372 |
OC(=O)c1cncc(c1)c2cnc3[nH]c(cc3c2n4ccc(n4)C(F)(F)F)C(=O)NC5CC5 | -2.623976 |
CC(C)(C)c1cc(O)n2nc(N)nc2n1 | -1.975384 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1.467146 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | -0.046236 |
COC(=O)CCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1 | 0.652248 |
Nc1ncnc2[nH]ccc12 | -0.328956 |
Cc1cccc(NC(=O)c2ccc(c3ccccc3)c(c2)C#N)n1 | 1.275895 |
Fc1ccc(N2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1 | 0.377843 |
Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)c5cccc(c5)N6CCOCC6)cc2Cl)c1 | 0.851815 |
Cc1cc(on1)c2ccc(cc2F)N3C[C@H](Cn4ccnn4)OC3=O | -0.154335 |
C[C@@H](N(c1cc(F)ccc1F)S(=O)(=O)c2ccc(Cl)cc2)c3ccc(F)cc3CCCC(=O)O | 0.768662 |
O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5)cc3 | -0.644937 |
Oc1ccc(cc1)C2=Cc3cc(O)ccc3OC2=O | 0.602356 |
CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C1)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N | -0.062867 |
Fc1cccc(COc2ccc3C(=O)CCOc3c2)c1 | 1.018121 |
Nc1c(nc(nc1N2CCOCC2)C#N)N3CCCC3 | 0.061862 |
Oc1cc(nc2ccccc12)c3ccccc3 | 0.303006 |
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2 | -0.669883 |
OCCN1CCN(Cc2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)CC1 | 0.627302 |
OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14 | -0.794613 |
O=C1CCOc2cc(OCc3cccc(c3)C#N)ccc12 | 0.519203 |
COC1=CC(=N/C/1=C\c2[nH]c(C)cc2C)c3cc4ccccc4[nH]3 | 0.311321 |
O[C@@H](CNCCOCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23 | -1.118909 |
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn4cncn4 | 0.851815 |
Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 | -2.116743 |