smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CNC(=O)N(O)C3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O)C(CNC(=O)N(O)C3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O)C(CN(O)C(=O)NC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O | CI | 0 |
CC(=O)Oc1ccc(C=CC(=O)NCCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)NCCOC(=O)C=Cc1ccc(O)c(O)c1 | CI | 0 |
COC(=O)C(COC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1 | CI | 0 |
NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 | CI | 0 |
NS(=O)(=O)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 | CI | 0 |
COc1cc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc(OC)c1OC | CI | 0 |
O=C(c1ccccc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
O=C(c1ccc(Br)cc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 | CI | 0 |
COc1cc(C(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc(OC)c1OC | CI | 0 |
Clc1nc(Cl)nc(NC23CC4CC(CC(C4)C2)C3)n1 | CI | 0 |
CN(C)c1nc(NC23CC4CC(CC(C4)C2)C3)nc(N(C)C)n1 | CI | 0 |
CN(C)c1nc(N(C)C)nc(N(C)C23CC4CC(CC(C4)C2)C3)n1 | CI | 0 |
CC(CCC1(O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O | CI | 0 |
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C | CI | 0 |
CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC(O)(CCC(CO)COC6OC(CO)C(O)C(O)C6O)C(C)C54)C3)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O | CI | 0 |
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(COC(=O)C=Cc4ccccc4)OC23)C(O)C(O)C1O | CI | 0 |
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(COC(=O)C=Cc4ccc(O)cc4)OC23)C(O)C(O)C1O | CI | 0 |
COc1cc(C=CC(=O)OCC23OC2C(OC2OC(C)C(O)C(O)C2O)C2C=COC(OC4OC(CO)C(O)C(O)C4O)C23)ccc1O | CI | 0 |
O=C1CC(c2ccccc2)C2(C(=O)NC(=S)NC2=O)C(c2ccccc2)C1 | CI | 0 |
COc1ccc(C2CC(=O)CC(c3ccc(OC)cc3)C23C(=O)NC(=S)NC3=O)cc1 | CI | 0 |
COc1ccccc1C1CC(=O)CC(c2ccccc2OC)C12C(=O)NC(=S)NC2=O | CI | 0 |
CC(NC1CCCC1(O)C#Cc1ccc2c(c1)OCO2)c1ccccc1 | CI | 0 |
OC1(C#Cc2ccc3c(c2)OCO3)CCCC1NCc1ccccc1 | CI | 0 |
N#CCN(Cc1ccccc1)C1CCCC1(O)C#Cc1ccc2c(c1)OCO2 | CI | 0 |
CSC1=C(C(=O)N(COCC[Si](C)(C)C)c2ccccc2Br)CCC(C(C)(C)C)C1 | CI | 0 |
CC(C)[Si](OC1=C(C(=O)N(C)c2ccccc2Cl)CCCC1)(C(C)C)C(C)C | CI | 0 |
CC(C)[Si](OC1=C(C(=O)N(C)c2cccc(Cl)c2)CCCC1)(C(C)C)C(C)C | CI | 0 |
Cc1nnc(N)nc1C=Cc1ccc(Cl)cc1Cl | CI | 0 |
Cc1nnc(N)nc1C=Cc1ccc(N(C)C)cc1 | CI | 0 |
COc1cc(C=Cc2nc(N)nnc2C)cc(OC)c1OC | CI | 0 |
Cc1cn(CC2=NCCCN2)c(=O)[nH]c1=O.Cl | CI | 0 |
Cc1cn(CC2=NCC(C)(C)CN2)c(=O)[nH]c1=O.Cl | CI | 0 |
CCC1CCN=C(Cn2cc(C)c(=O)[nH]c2=O)N1.Cl | CI | 0 |
Cc1cn(CC2=NCCN2)c(=O)[nH]c1=O.Cl | CI | 0 |
Cc1cn(CC2=NCC(C)N2)c(=O)[nH]c1=O.Cl | CI | 0 |
Cc1cn(CC2=NCC(C)(C)N2)c(=O)[nH]c1=O.Cl | CI | 0 |
CSc1nc(Cl)c2c(n1)Sc1nc3ccccc3n1C2O | CI | 0 |
CSc1nc2c(c(N(C)C)n1)C(O)n1c(nc3ccccc31)S2 | CI | 0 |
COc1cc2nc3n(c2cc1OC)C(O)c1c(Cl)nc(SC)nc1S3 | CI | 0 |
CN(C)c1ccc(C=NCC2CCCN3CCCCC23)cc1 | CI | 0 |
Oc1ccc(C=NCC2CCCN3CCCCC23)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(O)c(C=NCC2CCCN3CCCCC23)c1 | CI | 0 |
CCOC(=O)c1c(NC(=O)OC)c(C#N)c2n1CCCCC2 | CI | 0 |
CCNC(=S)Nc1c(C#N)c2n(c1C(=O)OCC)CCCCC2 | CI | 0 |
CCCCNC(=O)Nc1c(C(N)=O)c2n(c1C(=O)OCC)CCCCC2 | CI | 0 |
CC(=O)N1CC2(CN(C(C)=O)CC3(C1)OCCO3)OCCO2 | CI | 0 |
O=C(N1CC2(CN(C(=O)C(F)(F)F)CC3(C1)OCCO3)OCCO2)C(F)(F)F | CI | 0 |
C1COC2(CNCC3(CNC2)OCCO3)O1.Cl | CI | 0 |
O=C(CCCCCCCCC(=O)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1ccc(Cl)cc1)NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C=C2SC(c3ccc(Cl)cc3)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3c3ccc(Cl)cc3)C2=O)cc1OC | CM | 1 |
COc1ccc(C=C2SC(c3ccccc3)N(NC(=O)CCCCCCCCC(=O)NN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3c3ccccc3)C2=O)cc1OC | CI | 0 |
S=c1oc(CCCCCCCCc2nn(CNc3ccccc3)c(=S)o2)nn1CNc1ccccc1 | CI | 0 |
S=c1oc(CCCCCCCCc2nn(CNc3ccc(Cl)cc3)c(=S)o2)nn1CNc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(NCn2nc(CCCCCCCCc3nn(CNc4ccc(OC)cc4)c(=S)o3)oc2=S)cc1 | CI | 0 |
c1ccc(Nc2nnc(CCCCCCCCc3nnc(Nc4ccccc4)o3)o2)cc1 | CI | 0 |
Clc1ccc(Nc2nnc(CCCCCCCCc3nnc(Nc4ccc(Cl)cc4)o3)o2)cc1 | CI | 0 |
COc1ccc(Nc2nnc(CCCCCCCCc3nnc(Nc4ccc(OC)cc4)o3)o2)cc1 | CI | 0 |
c1ccc(Nn2c(CCCCCCCCc3nnc(COc4ccccc4)n3Nc3ccccc3)nnc2COc2ccccc2)cc1 | CI | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4)n3Nc3ccccc3)n2Nc2ccccc2)cc1 | CI | 0 |
Clc1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc(Cl)cc4Cl)n3Nc3ccccc3)n2Nc2ccccc2)c(Cl)c1 | CI | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CC(=O)N(c3ccccc3)C2=S)cc1)N1C(=O)CC(=O)N(c2ccccc2)C1=S | CI | 0 |
O=C(COc1ccc(OCC(=O)N2C(=O)CC(=O)N(c3ccc(Cl)cc3)C2=S)cc1)N1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S | CI | 0 |
COc1ccc(N2C(=O)CC(=O)N(C(=O)COc3ccc(OCC(=O)N4C(=O)CC(=O)N(c5ccc(OC)cc5)C4=S)cc3)C2=S)cc1 | CI | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(O)C2=O | CI | 0 |
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(N)C2=O | CI | 0 |
CNN1C(=O)c2c(N)c(C#N)c(-c3ccccc3)c(-c3ccccc3)c2C1=O | CI | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCNNC2=O)c(S)cc1Cl | CA | 1 |
O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCNNC2=O)c(S)cc1Cl | CM | 1 |
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCNNC3=O)c(S)cc2Cl)cc1 | CM | 1 |
Cc1nc(O)c2c(n1)N(C)C(=S)N1CCCCCCCC21 | CI | 0 |
CN1C(=S)N2CCCCCCCC2c2c(O)nc(CCl)nc21 | CI | 0 |
CC(Cl)c1nc(O)c2c(n1)N(C)C(=S)N1CCCCCCCC21 | CI | 0 |
N#Cc1c(N)c(C(=O)Nc2ccccc2)n2c1CCCC2 | CI | 0 |
CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2 | CI | 0 |
CC=CC=Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCCC2 | CI | 0 |
O=C1CC(=O)n2cnc3cccc(c32)N1 | CA | 1 |
CCCC1C(=O)Nc2cccc3ncn(c23)C1=O | CI | 0 |
C=CCC1C(=O)Nc2cccc3ncn(c23)C1=O | CI | 0 |
C=C1C(O)OC2OC3(C)CCC4C(C)CCC1C24O3 | CI | 0 |
C=C1C(OO)OC2OC3(C)CCC4C(C)CCC1C24O3 | CI | 0 |
C=C1C(OC)OC2OC3(C)CCC4C(C)CCC1C24O3 | CI | 0 |
CC(=O)OCC1OC(N2C(=O)NC(=O)C3C=C4CCCCC4=CC32)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COCC1OC(N2C(=O)NC(=O)C3C=C4CCCCC4=CC32)C(OC)C1OC | CI | 0 |
CC(=O)OCC1OC(N2C(=O)NC(=O)C3C=C4CCCCC4=CC32)CC1OC(C)=O | CI | 0 |
C=CCC1C2CCC(O[Si](C(C)C)(C(C)C)C(C)C)(C(C(=O)OC)C2)C1O | CI | 0 |
CC(C)[Si](OC12CCC(CC1O)CC2C(=O)O)(C(C)C)C(C)C | CI | 0 |
CC(C)[Si](OC12CCC(CC1O)CC2CO)(C(C)C)C(C)C | CI | 0 |
Cc1cnc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)S2(=O)=O | CI | 0 |
O=C1c2cc([N+](=O)[O-])cnc2S(=O)(=O)N1c1ccc(Oc2ccccc2)cc1 | CI | 0 |
O=C1c2cccnc2S(=O)(=O)N1c1ccc(Oc2ccccc2)cc1 | CI | 0 |
COc1ccc(N2CCN(c3ccc4c(c3)NCC(=O)N4)CC2)cc1 | CI | 0 |
O=C1CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1 | CI | 0 |
O=C1CNc2cc(N3CCN(c4ccccc4)CC3)ccc2N1 | CI | 0 |
CC(N)=CC(=O)c1[nH]c(C(=O)O)cc1C1CCN(Cc2ccccc2)C1=O | CI | 0 |
CCOC(=O)c1cc(C2CCN(Cc3ccccc3)C2=O)c(C(=O)C=C(C)N)[nH]1 | CI | 0 |
CCOC(=O)c1cc(C2CCN(Cc3ccccc3)C2=O)c(C(=O)C(=[N+]=[N-])C(C)=O)[nH]1 | CI | 0 |
CCCCN1CCC(O)(c2cc(C(=O)O)[nH]c2-c2cc(C)no2)C1=O | CI | 0 |
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