smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1c2n(c3ccccc13)CC1OC(C)(C)OC21 | CI | 0 |
Cc1c(C)n(-c2ccccc2)c2nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12 | CI | 0 |
Cc1c(C)n(-c2ccccc2)c2nc(S(C)=O)nc(S(C)=O)c12 | CI | 0 |
Cc1ccc(S(=O)CC(CF)OCn2cc(C)c(=O)[nH]c2=O)cc1 | CI | 0 |
Cc1cn(COCCS(=O)c2ccccc2)c(=O)[nH]c1=O | CI | 0 |
Cc1ccc(SCC(CF)OCn2cc(F)c(=O)[nH]c2=O)cc1 | CI | 0 |
Cc1cn(COCCSc2ccccc2)c(=O)[nH]c1=O | CI | 0 |
O=C1CCc2ccc3c(c21)CC1(Cc2ccccc2C1)C3 | CI | 0 |
CCc1cc2c(c3c1CCC3=O)CC1(Cc3ccc(C)cc3C1)C2 | CI | 0 |
OC1CCC(O)C2C3SC(c4ccccc43)C12 | CI | 0 |
CC(=O)OC1CCC(OC(C)=O)C2C3SC(c4ccccc43)C12 | CI | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3=O | CA | 1 |
CC1Oc2c3c(c4ccc(=O)oc4c2C(=O)C1C)OC(C)(C)C=C3 | CI | 0 |
COC(=O)c1ccccc1C=C1Cc2ccc3c(c2C1=O)CCCC3 | CI | 0 |
O=C(O)c1ccccc1C=C1Cc2ccc3c(c2C1=O)CCCC3 | CI | 0 |
COC(=O)c1cc(C=C2Cc3cc4c(cc3C2=O)CCC4)cc2c1CCC2 | CI | 0 |
O=C1C(=Cc2ccc3c(c2)CCC3)Cc2cc3c(cc21)CCC3 | CI | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1=O | CI | 0 |
O=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1=O.[KH] | CI | 0 |
CCc1cc2c(c3c1CCCC3=O)CC1(Cc3ccc(C(=O)OC)cc3C1)C2 | CI | 0 |
O=C1CCCc2ccc3c(c21)CC1(Cc2ccccc2C1)C3 | CI | 0 |
O=C(ON=C1c2ccccc2C(Br)C(Br)c2ccccc21)c1ccccc1 | CI | 0 |
O=C(ON=C1c2ccccc2C(Br)C(Br)c2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CI | 0 |
O=C(ON=c1c2ccccc2ccc2ccccc12)c1ccccc1 | CI | 0 |
O=C(ON=c1c2ccccc2ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CI | 0 |
O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1ccccc1 | CI | 0 |
O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CI | 0 |
O=C(Nc1ccccc1)OCCN=C1c2ccccc2CCc2ccccc21 | CI | 0 |
O=C(Nc1ccccc1)OCCN=C1c2ccccc2C(Br)C(Br)c2ccccc21 | CI | 0 |
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC2=NP(=O)(OCC)C(C)(C)N2C)O1 | CI | 0 |
CCOP1(=O)N=C(NC2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)F)O2)N(C)C1(C)C | CI | 0 |
CN=C(N=C1N(C)C(C)(C)P(=O)(O)N1C)NC | CI | 0 |
CNC(N=C1N(C)C(C)(C)P(=O)(O)N1C)NC | CI | 0 |
COC(=O)Cc1cccc2c(=O)c(S(=O)(=O)NC(=O)Nc3ccc(Cl)cc3)c(-c3ccccc3)oc12 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1c(-c2ccccc2)oc2ccccc2c1=O | CI | 0 |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21 | CI | 0 |
Cn1cc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(F)cc21 | CI | 0 |
CC[n+]1[b-](C(C)(C)C)n(N=C(C)C(C)(C)C)[b-](C(C)(C)C)[n+]1CC | CI | 0 |
CC[n+]1[b-](C(C)(C)C)n(N=CC(C)(C)C)[b-](C(C)(C)C)[n+]1CC | CI | 0 |
CNC(=O)C1CCCCNC(=O)CCC(NC(=O)OCc2ccccc2)C(=O)N1 | CI | 0 |
COC(=O)C1CCCCNC(=O)CCC(NC(=O)OCc2ccccc2)C(=O)N1 | CI | 0 |
CC(C)CC(NC=O)C(=O)NC(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F | CI | 0 |
CC(C)CC(C(N)=O)C(=O)NC(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F | CI | 0 |
C=[N+](CNC(=O)CNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)CNC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C | CI | 0 |
C=[N+](CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CC(NC(C#N)CC12CC3CC(CC(C3)C1)C2)c1ccccc1 | CI | 0 |
CC(NC(CC12CC3CC(CC(C3)C1)C2)C(N)=O)c1ccccc1 | CI | 0 |
CCC(NC(C)c1ccccc1)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.Cl | CI | 0 |
OCCCN(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | CI | 0 |
COP(C)(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 | CI | 0 |
COP(=O)(OC)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 | CI | 0 |
CCOP(=O)(OCC)C(Cc1ccc(OC)c(OC)c1)N=C(c1ccccc1)c1ccccc1 | CI | 0 |
CCOP(=O)(OCC)C(Cc1ccccc1)N=C(c1ccccc1)c1ccccc1 | CI | 0 |
I.S=C(NNC1=NCCCCN1)Nc1ccc(Cl)cc1 | CI | 0 |
I.S=C(NNC1=NCCCCN1)Nc1ccccc1 | CI | 0 |
C(C=NNC1=NCCN1)=NNC1=NCCN1.I | CI | 0 |
CN(N=CC=NN(C)C1=NCCN1)C1=NCCN1.I | CI | 0 |
[N-]=[N+]=Nc1c(Cc2ccccc2)c(Cl)nc2ccccc12 | CI | 0 |
Oc1nc2ccccc2c(O)c1Cc1ccccc1 | CI | 0 |
CCCCP(CCCC)(CCCC)=C(C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1 | CI | 0 |
CCCC[P+](CCCC)(CCCC)C(C(=O)OC)C(C(=O)OC)=C1SC(C(=O)OC)=C(C(=O)OC)S1.[Cl-] | CI | 0 |
COc1cc(C=CC=C2CCCC(=CC=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | CI | 0 |
COc1cc(C=CC=C2CC(C)CC(=CC=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | CI | 0 |
NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCCC1 | CI | 0 |
O=C(NC(Cc1c[nH]cn1)C(=O)N1CCCC1)C1CCCC1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)ON1C(=O)CCC1=O | CI | 0 |
Cl.NCCCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)ON1C(=O)CCC1=O | CI | 0 |
O=Cc1cn(CCCCCCCCCCCCn2cc(C=O)c3ccccc32)c2ccccc12 | CI | 0 |
O=[N+]([O-])C=Cc1cn(CCCCCCCCCCCCn2cc(C=C[N+](=O)[O-])c3ccccc32)c2ccccc12 | CI | 0 |
O=Cc1cn(CCCCCn2cc(C=O)c3ccccc32)c2ccccc12 | CI | 0 |
O=[N+]([O-])C=Cc1cn(CCCCCn2cc(C=C[N+](=O)[O-])c3ccccc32)c2ccccc12 | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CNC(=O)CNC(=O)C(Cc1ccc(NC(=O)CCCCC(C)=O)cc1)NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(N)=O | CI | 0 |
CC(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(N)=O | CI | 0 |
CC(C)(C)OC(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)O | CM | 1 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)C(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O | CI | 0 |
NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)CNC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)O | CI | 0 |
CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1.Cl | CI | 0 |
CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1 | CI | 0 |
CCN(CC)C(=S)NN=C(c1ccccc1)c1ccccn1 | CI | 0 |
CCNC(=S)NN=C(c1ccccc1)c1ccccn1 | CI | 0 |
O=c1[nH]c(=O)n(COCCO)cc1-c1ccccc1 | CI | 0 |
O=c1[nH]c(=O)n(COC(CO)CO)cc1-c1ccccc1 | CI | 0 |
C=C1CC(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)OC1=O | CI | 0 |
C=C1CC(c2ccc(OCCCN3C(=O)c4ccccc4C3=O)c(OC)c2)OC1=O | CI | 0 |
O=C1CC2(CC(O)CO)CC(O1)C(I)CC21OCCO1 | CI | 0 |
O=CCC12CC(=O)OC(C1)C(I)CC21OCCO1 | CI | 0 |
COC(=O)c1ccc(COC(=O)N2C=CCC2C(=O)O)cc1 | CI | 0 |
COC(=O)C1CC(C=[N+](C)C)=C(SC)N1C(=O)OCc1ccccc1.[I-] | CI | 0 |
CC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)OCc1ccccc1)C(C)C | CI | 0 |
CC(=NNC(=S)NCCNC(=S)NN=C(C)c1ccccn1)c1ccccn1 | CI | 0 |
CC(=NNC(=S)N(C)CCN(C)C(=S)NN=C(C)c1ccccn1)c1ccccn1 | CI | 0 |
CCOC(=O)N1CC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O1 | CI | 0 |
Cc1cn(C2CC3ONCC3O2)c(=O)[nH]c1=O | CI | 0 |
CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3cccs3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CM | 1 |
N#CC1=C(S)N(C2OC(CO)C(O)C(O)C2O)C(c2ccccc2)=CC1c1cccs1 | CI | 0 |
c1ccc(-c2sc(-c3ccccc3)c3c2C2CCC3C2)cc1 | CI | 0 |
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