smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
CN(C(=O)c1cccs1)C(=S)N1CCN(c2ccccn2)CC1 | CI | 0 |
CN(C(=O)c1ccc(Cl)cc1)C(=S)N1CCN(c2ccccn2)CC1 | CI | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccc2)CC1)c1ccccc1 | CI | 0 |
O=C(c1ccco1)N(C(=S)N1CCN(c2ccccc2)CC1)C1CCCCC1 | CI | 0 |
O=C(c1cccs1)N(C(=S)N1CCN(c2ccccc2)CC1)C1CCCCC1 | CI | 0 |
O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2ccccc2)CC1)C1CCCCC1 | CI | 0 |
CN(C(=O)c1ccco1)C(=S)N1CCN(c2ccccc2)CC1 | CI | 0 |
CN(C(=O)c1cccs1)C(=S)N1CCN(c2ccccc2)CC1 | CI | 0 |
CN(C(=O)c1ccc(Cl)cc1)C(=S)N1CCN(c2ccccc2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C(=O)c2ccco2)c2ccccc2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C(=O)c2cccs2)c2ccccc2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C(=O)c2ccc(Cl)cc2)c2ccccc2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C(=O)c2ccco2)C2CCCCC2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C(=O)c2cccs2)C2CCCCC2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C(=O)c2ccc(Cl)cc2)C2CCCCC2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C)C(=O)c2ccco2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C)C(=O)c2cccs2)CC1 | CI | 0 |
CN1CCN(C(=S)N(C)C(=O)c2ccc(Cl)cc2)CC1 | CI | 0 |
CCOC(=O)c1c(NCc2ccccc2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SCCCN2CCCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SCCN2CCOCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CCOC(=O)c1c(SCCN2CCCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | CI | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(CCCCCCN2C(=O)C4C5CC6C7(C)CCCC(C)(C(=O)O)C7CCC6(C=C5C(C)C)C4C2=O)C(=O)C13.[NaH] | CI | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2cccc(N4C(=O)C5C6CC7C8(C)CCCC(C)(C(=O)O)C8CCC7(C=C6C(C)C)C5C4=O)c2)C(=O)C13.[NaH] | CI | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2ccccc2N2C(=O)C4C5CC6C7(C)CCCC(C)(C(=O)O)C7CCC6(C=C5C(C)C)C4C2=O)C(=O)C13.[NaH] | CI | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2ccc(N4C(=O)C5C6CC7C8(C)CCCC(C)(C(=O)O)C8CCC7(C=C6C(C)C)C5C4=O)cc2)C(=O)C13.[NaH] | CI | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2ccc(Cc4ccc(N5C(=O)C6C7CC8C9(C)CCCC(C)(C(=O)O)C9CCC8(C=C7C(C)C)C6C5=O)cc4)cc2)C(=O)C13.[NaH] | CI | 0 |
CC1CC(=O)NC2CC1C2(C)C | CI | 0 |
CC1(O)C(=NO)CC2CC1C2(C)C | CI | 0 |
CC(=O)NC1(NC(C)=O)C2CC(C1Cc1ccccc1)C(C)(C)C2C | CI | 0 |
CC1C2CC(C(C3C(=O)C4CC3C(C)(C)C4C)C2=O)C1(C)C | CI | 0 |
CC1C2CC(CC(=O)N2)C1(C)C | CI | 0 |
CC1(C)CC2(C)CC1CC2(O)c1ccccc1 | CI | 0 |
CC1=CCC(C(C)(C)NC(=O)c2ccccc2)CC1=NO | CI | 0 |
CC1CCC2CC1NC(=O)CCOCCC(=O)NC2(C)C | CI | 0 |
CCOc1ncn(-c2ccc(NC(=S)NC3OC(CO)C(O)C(O)C3O)cc2)n1 | CI | 0 |
CCOc1ncn(-c2ccc(NC(=S)NC34CC5CC(CC(C5)C3)C4)cc2)n1 | CM | 1 |
CCOc1ncn(-c2ccc(NC(=S)Nc3cccc(O)c3)cc2)n1 | CI | 0 |
CCOc1ncn(-c2ccc(NC(=S)Nc3ncccn3)cc2)n1 | CI | 0 |
CCOc1ncn(-c2ccc(NC(=S)Nc3cnccn3)cc2)n1 | CM | 1 |
Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CCN1CCCCC1 | CI | 0 |
Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CCN1CCOCC1.Cl | CI | 0 |
Cc1cccc2c1Oc1cc(Cl)ccc1C2NC(=O)CCN1CCN(CCO)CC1 | CI | 0 |
Cc1cccc2c1Oc1ncccc1C2NC(=O)CN(C)C | CI | 0 |
O=C(OCc1ccccc1)N1CCC(O)C(CNC23CC4CC(CC(C4)C2)C3)C1 | CI | 0 |
Cl.O=C1CCCCCCCCCCC1CN1CCCCC1 | CI | 0 |
Cl.O=C1CCCCC1CN1CCCC1 | CI | 0 |
O=C1c2c(O)cc(O)c(OC3OC(CO)C(O)C(O)C3O)c2OC(c2ccc(O)c(O)c2)C1O | CI | 0 |
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 | CI | 0 |
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(Sc3ccccc3C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cl.NC(CSSCC(N)Cc1ccccc1)Cc1ccccc1 | CI | 0 |
O=S(=O)(O)c1cc(N=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C=Cc1ccc(N=Cc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | CI | 0 |
CC=Cc1cc(=O)c(C2OC(=O)c3cc(OC)cc(OC)c32)co1 | CI | 0 |
C1=[N+]2CCNCC[N+]3=Cc4ccccc4[OH+][Mn+3]23[OH+]c2ccccc21.CC(=O)[O-] | CI | 0 |
CC1CC(O)C2(O)C13CC(OC(=O)C3O)C(C)(O)C21COC1=O | CI | 0 |
CC1C2CC3(C(C)C(=O)CC3(O)C13COC3=O)C(O)C(=O)O2 | CI | 0 |
COc1nc(OC)nc(Sc2ccc(Sc3ccc(Sc4nc(OC)nc(OC)n4)cc3)cc2)n1 | CI | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 | CI | 0 |
CC(Oc1ccc(OCC2CCCCC2)cc1)C(=O)NCc1ccco1 | CI | 0 |
COc1ccc(NC(=O)C(C)Oc2ccc(OCC3CCCCC3)cc2)cc1 | CI | 0 |
On1c(-c2ccccc2)c(-c2c(-c3ccccc3)n(O)c3ccccc23)c2ccccc21 | CI | 0 |
COC1=NCc2ccccc2-c2ccccc21 | CI | 0 |
COC(=O)C1=C(C)N2CCOC2(C)C(C(=O)OC)C1c1ccc[nH]1 | CI | 0 |
CC1(C)OC(COP2OCCO2)C(COP2OCCO2)O1 | CI | 0 |
O=C1OC2(CC1C1(O)C3CC4CC(C3)CC1C4)C1CC3CC(C1)CC2C3 | CI | 0 |
CN(C)c1nc(Oc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1 | CI | 0 |
O=C1Cc2ccccc2CCc2ccsc21 | CM | 1 |
O=C(NC=C1C(=O)Oc2ccccc2C1=O)Nc1ccccc1 | CI | 0 |
O=C(NC=C1C(=O)Oc2ccccc2C1=O)NC1CCCCC1 | CI | 0 |
CC1=NC(=Cc2ccco2)C(=O)O1 | CI | 0 |
COC1=CCC=C(CC2NCCc3cc(OC)c(OC)cc32)C1 | CI | 0 |
CC1(Cl)CC2C(CC1Sc1nnnn1-c1ccccc1)C2(C)C | CI | 0 |
CC1(S)CC2C(CC1Sc1ccccc1)C2(C)C | CI | 0 |
CC1(O)CC2C(CC1SC1CC3C(CC1(C)O)C3(C)C)C2(C)C | CI | 0 |
CC12CC3C(CC1SCC(=O)O2)C3(C)C | CI | 0 |
CC1(O)CC2C(CC1SCc1ccccc1)C2(C)C | CI | 0 |
CSC1(C)CC2C(CC1N1CCOCC1)C2(C)C | CI | 0 |
CSC1(C)CC2C(CC1N1CCCCC1)C2(C)C | CI | 0 |
O=c1c2c(c1=O)-c1ccccc1CN2 | CI | 0 |
CC(=NNC(=S)NNC(=S)N(C)c1ccccc1)c1ccccn1 | CI | 0 |
O=S([O-])(O)=[OH+].O[Ru+2]12345(O)(O)C6=C1C2=C3C4=C65 | CI | 0 |
Cc1ccc(S(=O)(=O)[O-])cc1.O[Ru+2]123(O)(O)(O)C4=C1CCC2=C3CC4 | CI | 0 |
c1ccc(SCCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Cn1c2ccccc2c2ccc3c(c21)C(=O)C(c1ccccc1)=CC3=O | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(-c3ccccn3)c21 | CI | 0 |
CC(=O)OC1C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C1OC(=O)C=Cc1ccccc1 | CI | 0 |
COC(=O)C1=COC2OC3C(=Cc4ccc(O)c(OC)c4)C(=O)OC34C=CC1C24 | CI | 0 |
Cn1c(=O)c2nc(N3CCOCC3)cnc2n(C)c1=O | CI | 0 |
Cn1c(=O)c2nc(N3CCCCC3)cnc2n(C)c1=O | CI | 0 |
CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC6CCCCC67)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32.COS(=O)(=O)O | CI | 0 |
COC(=O)C1(C(=O)OC)C2=Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1c1ccoc1.Cl | CI | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1C1COC(C)(C)O1.Cl | CI | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1C(O)CO.Cl | CI | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1C1=CC(OC)OC1OC.Cl | CI | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN(Cc2ccccc2)C3CC1c1ccoc1.Cl | CI | 0 |
O=C(CCn1ccnc1[N+](=O)[O-])NCCCn1ccnc1[N+](=O)[O-] | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)CCCn1ncnc1[N+](=O)[O-] | CI | 0 |
Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)CCCn1ccnc1[N+](=O)[O-] | CI | 0 |