smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)OCC1CN(OC(C)=O)CC(n2cc(C)c(=O)[nH]c2=O)O1 | CI | 0 |
CCCN(CCC)C1=Nc2ccccc2-n2cnnc2C1 | CI | 0 |
CCCCN(CCCC)C1=Nc2ccccc2-n2c(nnc2C(=O)OCC)C1 | CI | 0 |
CN(CCN(C)C(=O)CCn1ccc(=O)[nH]c1=O)C(=O)CCn1ccc(=O)[nH]c1=O | CI | 0 |
CN(CCN(C)C(=O)CCn1cc(F)c(=O)[nH]c1=O)C(=O)CCn1cc(F)c(=O)[nH]c1=O | CI | 0 |
COC(=O)C1=C(C)C(=O)C2C(C(=O)OC)CCCCC12 | CI | 0 |
CCC1=C(C(C)=O)C2CCCCC(C(=O)OC)C2C1=O | CI | 0 |
COC(=O)C1CCCCCC2C(CO)=C(C)C(=O)C12 | CI | 0 |
CCC1=C(C(C)=O)C2CCCCCC(C(=O)OC)C2C1=O | CI | 0 |
O=C1CC2C(c3ccccc3)C3C(=O)c4ccccc4NC(=O)C3C2(O)c2ccccc2N1 | CM | 1 |
O=C1CC2C(c3ccc(Br)cc3)C3C(=O)c4ccccc4NC(=O)C3C2(O)c2ccccc2N1 | CI | 0 |
CCN(CC)Cc1cc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc(CN(CC)CC)c1O.Cl | CI | 0 |
CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl | CI | 0 |
Cc1cn(CC2COC(CO)O2)c(=O)[nH]c1=O | CI | 0 |
O=c1ccn(CC2COC(CP(=O)(O)O)O2)c(=O)[nH]1.[NaH] | CI | 0 |
Nc1ncnc2c1ncn2CC1COC(CO)O1 | CI | 0 |
Nc1nc(O)c2ncn(CC3COC(CO)O3)c2n1 | CI | 0 |
O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21 | CI | 0 |
CN1C(=O)c2ccccc2OC12C=Cc1c(ccc3ccccc13)O2 | CI | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2ccc(C(=O)O)cc2)C(=O)C13.[NaH] | CI | 0 |
CC(C)C1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CC1C1C(=O)N(c2ccccc2)C(=O)C13.[NaH] | CI | 0 |
CC1(C)C2CCC1(C)C(NC(=O)CCN1CCOCC1)C2 | CI | 0 |
CC1(C)CC2(C)CC1CC2NC(=O)CCN1CCOCC1 | CI | 0 |
COC1CCC(CO)OO1 | CI | 0 |
COC1CCC(C(C)O)OO1 | CI | 0 |
NC(=O)NN=C1CCc2ccccc2C1 | CI | 0 |
NC(=S)NN=C1CCc2ccccc2C1 | CI | 0 |
CCC(C=Cc1ccccc1)=NN=C(C=Cc1ccccc1)CC | CI | 0 |
CC(C=Cc1ccccc1)=NN=C(C)C=Cc1ccccc1 | CI | 0 |
CSc1nc(C)c(Br)c(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CSc1nc(C)cc(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)[O-].Clc1ccc2c(c1)C=[N+]1CC[N+]3=Cc4cc(Cl)ccc4[OH+][Mn+3]13[OH+]2 | CI | 0 |
CC(=O)[O-].O=[N+]([O-])c1ccc2c(c1)C=[N+]1CC[N+]3=Cc4cc([N+](=O)[O-])ccc4[OH+][Mn+3]13[OH+]2 | CI | 0 |
COC(=O)C1=C(C)N2CCCOC2(C)C(C(=O)OC)C1c1cccc(Cl)c1 | CI | 0 |
CCOC(=O)C1=C(C)N2CCCOC2(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | CI | 0 |
COC(=O)C1=C(C)N2CCSC2(C)C(C(=O)OC)C1c1cccc(Cl)c1 | CI | 0 |
COC(=O)C1=C(C)N2C(C(=O)O)CSC2(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C1C(c2ccc([N+](=O)[O-])cc2)=C(Cl)C(=O)c2c(O)cccc21 | CI | 0 |
O=C1C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C(=O)c2c(O)cccc21 | CI | 0 |
O=C1NP23(OCCO2)Oc2ccccc2C3(C(F)(F)F)O1 | CI | 0 |
CC1(C)OP23(NC(=O)OC2(C(F)(F)F)c2ccccc2O3)OC1(C)C | CI | 0 |
COP12(OC)NC(=O)OC1(C(F)(F)F)c1ccccc1O2 | CI | 0 |
CCOP12(OCC)NC(=O)OC1(C(F)(F)F)c1ccccc1O2 | CI | 0 |
O=C1C(c2ccccc2)=C(O)c2cccc3cccc1c23 | CI | 0 |
[N-]=[N+]=NC1=C(c2ccccc2)C(=O)c2cccc3cccc1c23 | CI | 0 |
Cn1cc([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)n(C)c1.[NaH] | CI | 0 |
Cl.Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)n(C)c1.[NaH] | CM | 1 |
Cn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.[NaH] | CI | 0 |
Cl.Cn1cc(N)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.[NaH] | CI | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ncncc3N12 | CI | 0 |
O=C1CCC2(c3ccc(F)cc3)Nc3ncncc3N12 | CI | 0 |
O=C1CCC2(c3ccccc3)Nc3ccncc3N12 | CI | 0 |
O=C1CCC2(c3ccc(Cl)cc3)Nc3ccncc3N12 | CI | 0 |
COC(=O)NC(C(=O)NC(OCc1ccccc1)C1COC(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C | CI | 0 |
CC1(C)OCC(C(C=O)OCc2ccccc2)O1 | CI | 0 |
Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(O2)C1N=[N+]=[NH2+] | CI | 0 |
Cc1c2n(c(=O)[nH]c1=O)C1OC(CO)C(O2)C1O | CI | 0 |
COC(OC)c1cccc2c1C(=O)CCC1(O)c3ccccc3C1C2 | CI | 0 |
O=C1CCC2(O)c3ccccc3C2Cc2ccccc21 | CI | 0 |
COc1cccc2c1C1(O)C2CCCC12OCCCO2 | CI | 0 |
CC(=O)OC12c3ccccc3C1CCCC21OCCCO1 | CI | 0 |
COc1cccc2c1C1(O)C2CCCCCCCCCC12OCCCO2 | CI | 0 |
OC12c3ccccc3C1CCCCCCCCCC21OCCCO1 | CI | 0 |
OC12c3ccccc3C1CCCCCC21OCCCO1 | CI | 0 |
CC(=O)OC12c3ccccc3C1CCCCCC21OCCCO1 | CI | 0 |
CCN(CC)c1cccc2c1C1(O)CCC3(CC21)OCCCCO3 | CI | 0 |
COC(OC)c1cccc2c1C1(O)CCC3(CC21)OCCCCO3 | CI | 0 |
Cl.OC12CCCCCC1(N1CCOCC1)c1ccccc12 | CI | 0 |
c1ccc2c(c1)C1CCCCCC21N1CCOCC1 | CI | 0 |
CC(=O)OC12C(=NO)CCCCCC1c1ccccc12 | CI | 0 |
CC(C)(C)C(=O)OC12C(=NO)CCCCCC1c1ccccc12 | CI | 0 |
NC1CCC2(O)c3ccccc3C2C1 | CI | 0 |
COc1cccc2c1C1(O)C(O)CCCC21 | CI | 0 |
CC(=O)OC12CCCCC1C1(O)C(O)CCCCC21 | CI | 0 |
CC(=O)OC12CCCCCC1C1(O)C(O)CCCC21 | CI | 0 |
Cl.O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
O=C(NCCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
Cl.O=C(Nc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | CI | 0 |
Cl.O=C(Nc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)OCc1ccccc1)C(C)C)C(C)C | CI | 0 |
CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CCOC(CC(O)C1COC(=S)S1)OCC | CM | 1 |
CCOC(CC(O[Si](C)(C)C(C)(C)C)C1COC(=S)S1)OCC | CI | 0 |
O=C1Sc2ccccc2C(=O)N2CCSC12 | CM | 1 |
O=C1Sc2ccc(Cl)cc2C(=O)N2CCSC12 | CI | 0 |
O=[N+]([O-])c1ccc(NSc2ccccc2)cc1 | CI | 0 |
COc1ccc(N(C)Sc2ccccc2)cc1 | CI | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Nc1ccccc1 | CI | 0 |
CCOC(=O)N(c1ccccc1)N(CC)C(=O)C(C)=NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(S(=O)c2cccs2)cc1 | CI | 0 |
Cc1ccc(S(=O)c2sccc2C=O)cc1 | CI | 0 |
N=c1[nH]nc(Sc2ccc([N+](=O)[O-])cc2)s1 | CI | 0 |
N=c1[nH]nc(Sc2ccc(N)cc2)s1 | CI | 0 |
C[n+]1ccn2c3nc4ccccc4nc3c([O-])c(C#N)c21 | CI | 0 |
C[n+]1c(Cl)cn2c3nc4ccccc4nc3c([O-])c(C#N)c21 | CI | 0 |
CC1=NC(=Cc2ccc(N)cc2)C(=O)N1Nc1nnc(NN2C(=O)C(=Cc3ccc(N)cc3)N=C2C)c2ccccc12 | CI | 0 |
COc1cc(OC)c(C=C2N=C(C)N(Nc3nnc(NN4C(=O)C(=Cc5c(OC)cc(OC)cc5OC)N=C4C)c4ccccc34)C2=O)c(OC)c1 | CI | 0 |
CCOC12CC(OC)C3(O)CC(C1C3OCc1ccccc1)C13C(OC)CC(O)C4(COC)CN(CC)C1C2C(OC)C43 | CM | 1 |
CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(OC)(C5C6OCc5ccccc5)C(C(OC(C)=O)C23)C14 | CI | 0 |
CC(C)(Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1)C(=O)Nc1c(Cl)cccc1Cl | CI | 0 |
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