smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=S1(=O)Cc2ccc3c4c2-c2c(ccc5ccc(c-4c25)CS(=O)(=O)C3)C1 | CI | 0 |
CC1=C2c3c(C)ccc4ccc(C)c(c34)C2(O)C(C)C1=O | CI | 0 |
CC1(C)CC23CC(C)(C)c4cccc(c42)OCc2ccc4ccc5ccc(nc5c4n2)COc2cccc1c23 | CI | 0 |
Cc1cccc(-c2cccc(COCc3cccc(-c4cccc(CO)n4)n3)n2)n1 | CI | 0 |
O=C(C1=CCC2(CC1)OCCO2)N(Cc1ccccc1)c1ccccc1I | CI | 0 |
COC(=O)N1CC2(C=CC3(CC2)OCCO3)c2ccccc21 | CI | 0 |
C1=CC2(CCC13OCCO3)COc1ccccc12 | CI | 0 |
CN1C(=O)C2(C=CC3(CC2)OCCO3)c2ccccc21 | CI | 0 |
O=C1c2cc(-c3ccccc3)cnc2S(=O)(=O)N1c1ccc(Br)cc1 | CI | 0 |
CCOC(=O)Nc1nn(C)c(=NCc2ccccc2)s1 | CI | 0 |
COC(=O)C=C1SC2(OC1=Nc1ccccc1)C1CC3CC(C1)CC2C3 | CI | 0 |
CC(C)(Oc1ccc(C2CC2Cl)cc1)C(=O)O | CI | 0 |
O=c1c(Sc2c(SCSc3cnc4ccccc4c3Sc3c[nH]c4ccccc4c3=O)cnc3ccccc23)c[nH]c2ccccc12 | CI | 0 |
COc1c(Sc2c(SCSc3cnc4ccccc4c3Sc3cnc4ccccc4c3OC)cnc3ccccc23)cnc2ccccc12 | CI | 0 |
CN(C)CCCNc1nnc(NCCCN(C)C)c2c(=O)c3sccc3[nH]c12.Cl | CI | 0 |
COC(=O)c1cc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)nc(SC)c1C(=O)OC | CI | 0 |
Cc1cc2[n-][n+]3ncc(-c4ccccc4)n3c2cc1[N+](=O)[O-] | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(-n4sc5ccccc5c4=O)cc3)cc2)cc1 | CM | 1 |
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4ccccc4SSc4ccccc4C(=O)Nc4ccc(S(=O)(=O)c5ccc(NC(=O)c6ccc(OC)cc6)cc5)cc4)cc3)cc2)cc1 | CM | 1 |
O=C(Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1)c1ccccc1SSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1 | CM | 1 |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4ccccc4SSc4ccccc4C(=O)Nc4ccc(S(=O)(=O)c5ccc(NS(=O)(=O)c6ccc(NC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1 | CM | 1 |
OCCCCCCCCCCCOc1ccc(C2OCC3(CC=CCC3)CO2)cc1 | CI | 0 |
OCCCCCCCCCCCOc1ccc(C2OCC3(CO2)COC(c2ccc(OCCCCCCCCCCCO)cc2)OC3)cc1 | CI | 0 |
CC1(C)C2Cc3cc4nc5ccccn5c4cc3C1C2 | CI | 0 |
CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 | CI | 0 |
Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCO)c2n1 | CI | 0 |
CCOc1nc2sc3c(c2c(=O)n1CCSSCCn1c(OCC)nc2sc4c(c2c1=O)CCCC4)CCCC3 | CI | 0 |
CCOC(=O)c1cc(Br)c(-c2cc(C)co2)[nH]1 | CI | 0 |
Cc1cc(-c2ccc(C(=O)C(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]2)on1 | CI | 0 |
CCOC(=O)c1cc(C2CCN(CC(C)CC)C2=S)c(-c2cc(C)no2)[nH]1 | CI | 0 |
CCOC(=O)c1cc2c([nH]1)C(=O)CSC1=C2CCN1Cc1ccccc1 | CI | 0 |
O=C1CNc2cc(N3CCCCC3)ccc2N1 | CI | 0 |
O=C1COc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1 | CI | 0 |
COc1ccc(C(=O)N2CCN(c3ccc4[nH]c(=O)oc4c3)CC2)cc1 | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccnc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)c4)cn3C)cn2C)cn1C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncccc4C(=O)O)cn3C)cn2C)cn1C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)nc4)cn3C)cn2C)cn1C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N4C(=O)c5ccccc5C4=O)cn3C)cn2C)cn1C | CM | 1 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccccc4C(=O)O)cn3C)cn2C)cn1C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cncc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)c4)cn3C)cn2C)cn1C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)c4)cn3C)cn2C)cn1C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)n4)cn3C)cn2C)cn1C | CI | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCCN(C)C)n(C)c7)n(C)c6)n(C)c5)cc4)cn3C)cn2C)cn1C | CI | 0 |
N#CC(c1ccccn1)c1ncccc1[N+](=O)[O-] | CI | 0 |
N=c1[nH]c2c(C(=O)O)c3ccc([N+](=O)[O-])cc3c(=O)n2c2ccccc12 | CI | 0 |
Cn1c2ccccc2n2c3ncccc3c(=S)c(C#N)c12 | CI | 0 |
Cn1c2ccccc2n2c3ncccc3c(=NCCCC(=O)O)c(C#N)c12 | CI | 0 |
COc1cccc(CCNc2c(C#N)c3n(c4ccccc4[n+]3C)c3ncccc23)c1.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
C[n+]1c2ccccc2n2c3ccccc3c(NCCCn3ccnc3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
CSc1c(C#N)c2n(c3ccccc3[n+]2C)c2ncccc12.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.Cn1c2ccccc2n2c3ccccc3c3n[nH]c(=N)c-3c12 | CI | 0 |
N#CC(c1nc2ccccc2s1)c1ncccc1[N+](=O)[O-] | CI | 0 |
COc1ccc(Nc2c(C#N)c3n(c4ccccc24)c2ccccc2[n+]3C)cc1OC.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
C[n+]1c2ccccc2n2c3ccccc3c(NCCCN3CCOCC3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
C[n+]1c2ccccc2n2c3ccccc3c(NCc3ccco3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
C[n+]1c2ccccc2n2c3ccccc3c(NCCc3ccccn3)c(C#N)c21.Cc1ccc(S(=O)(=O)[O-])cc1 | CI | 0 |
CC(NC(=O)Cn1c(Cl)nc2ccccc21)c1ccccc1 | CI | 0 |
Nc1c(-c2cccc3ccccc23)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1 | CI | 0 |
COc1ccc(-c2c(N)n(-c3nc4ccccc4s3)c(=O)c3cc([N+](=O)[O-])ccc23)cc1 | CI | 0 |
O=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])ccc1Cl | CI | 0 |
COC(=O)c1cc(C(=C2CC2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC | CI | 0 |
Cc1cc(OCC(=O)NN=CC(Br)=Cc2ccccc2)nc(SCC(=O)NN=CC(Br)=Cc2ccccc2)n1 | CI | 0 |
c1ccc2c(c1)C1=Nc3ccc(cc3)-c3nc4cc(ccc4o3)NC3=NC(=Nc4ccc5nc(oc5c4)-c4ccc(cc4)NC2=N1)c1ccccc13 | CI | 0 |
O=S(=O)(c1ccc(NC2=NC(c3ccc(O)cc3)(c3ccccc3O)c3ccccc32)cc1)c1ccc(NC2=NC(c3ccc(O)cc3)(c3ccccc3O)c3ccccc32)cc1 | CI | 0 |
Nc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(N)cc6)oc5c4)cc3o2)cc1 | CI | 0 |
Nc1ccc(S2(c3ccc(N)cc3)C=C(c3ccccc3)C(c3ccccc3)=C2)cc1 | CI | 0 |
CCOCc1c(C)cc(C)c(C2C(C(=O)c3ccccc3)N3c4ccccc4C=CC3C2(C#N)C(=O)OCC)c1C | CI | 0 |
c1cc2nnnn2nc1N1CCCC1 | CI | 0 |
O=C(NC(=S)NC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | CI | 0 |
Oc1ccc(N=C2CCC(=C(c3ccccc3)c3ccc(Nc4ccc(O)cc4)cc3)CC2)cc1 | CI | 0 |
CC1=CCC2CC1NC(=O)CCOCCC(=O)NC2(C)C | CI | 0 |
O=C1CSc2nc3ccccc3n2C=NN1 | CI | 0 |
Clc1cc(C(c2cc(Cl)sc2Cl)c2cc(Cl)sc2Cl)c(Cl)s1 | CI | 0 |
CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O | CI | 0 |
CC(C)(C)N1NC1C1NN1C(C)(C)C | CI | 0 |
CCCCCNc1no[nH]c1=N | CI | 0 |
[O-][N+](=Nc1ncc(-c2ccccc2)cn1)c1ncc(-c2ccccc2)cn1 | CI | 0 |
NN=c1nc2[nH]o[nH]c-2nc1=NN | CI | 0 |
O=C1c2n[nH]nc2C(=O)c2n[nH]nc21 | CI | 0 |
Cc1nc2c(sc3nc4c(cc32)CCC4)c(=O)o1 | CI | 0 |
Cc1cc(-c2no[n+]([O-])c2-c2cc(C)sc2S(C)(=O)=O)c(S(C)(=O)=O)s1 | CI | 0 |
O=S(=O)(N=[Se](=O)(c1ccccc1)c1ccccc1)c1ccccc1 | CI | 0 |
CNC(=O)C1(C#N)C(c2ccccc2)C(C#N)(C(=O)NC)C1c1ccccc1 | CI | 0 |
O=C(ON=c1ccc(=O)c(=NOC(=O)c2ccccc2)c1=O)c1ccccc1 | CI | 0 |
N1=C2NONC2=NC2N=C3NONC3=NC12 | CI | 0 |
O=P1(N2CCOCC2)OCCO1 | CI | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2CCCCCC1 | CI | 0 |
COC(=O)CCC1=CCC2(SC)C(=O)Nc3cccc1c32 | CI | 0 |
CSC1C(=O)Nc2ccc3ccccc3c21 | CI | 0 |
CC1N(O)CC2OC(n3ccc(=O)[nH]c3=O)C(O)C21O.CC1N(O)CC2OC(n3ccc(=O)[nH]c3=O)C(O)C21O | CI | 0 |
CCOC(=O)c1c[nH]c(C(=O)C=[N+]=[N-])c1C1CCN(CC)C1=S | CI | 0 |
CC(=Cc1ccccn1)c1ccccn1 | CI | 0 |
c1ccc2c(c1)SC1=C(SC(=C3SC4=C(S3)Sc3ccccc3S4)S1)S2 | CI | 0 |
C1CC2=C(C1)[Se]C(=C1Sc3nsnc3S1)[Se]2 | CI | 0 |
c1ccc(Cc2cccc3cc(-c4ccc(-c5ccccc5)cc4)[nH]c23)cc1 | CI | 0 |
c1ccc(Cn2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc32)cc1 | CI | 0 |
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