smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
O=C(O)CN1CCSc2ccccc2CN(CC(=O)O)CCSc2ccccc2C1 | CI | 0 |
COc1ccc(N2C(=O)C(N3C(=O)C=CC3=O)C2C=O)cc1 | CI | 0 |
CCOC(=O)C(OCC1CC=CCC1)Sc1ccccc1 | CI | 0 |
O=C1Cc2nc(CO)c(CO)c(CO)c2CO1 | CI | 0 |
CC1(C)C2CCC3(C2)CS(=O)(=O)N2OC231 | CI | 0 |
COc1ccc2c(c1)c1cc(OC)ccc1n2CCCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCn4c5ccc(OC)cc5c5cc(OC)ccc54)cc3)c3ccccc23)cc1 | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1([Au-][PH](c1ccccc1)(c1ccccc1)c1ccccc1)[Au-][PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
c1ccc(Cn2cc[n+]3c2[Au-][n+]2ccn(Cc4ccccc4)c2[Au-][n+]2ccn(Cc4ccccc4)c2[Au-]3)cc1 | CI | 0 |
CCC1(CC)C(=O)[NH+]([Au-][PH](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[NH+]([Au-][PH](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O | CI | 0 |
c1ccc([PH]([Au-][n+]2cc[n-]c2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
OC1COc2c3ccccc3nn2C1 | CI | 0 |
O=C1Sc2cc3c(cc2C(=O)N2CCCC12)OCO3 | CI | 0 |
O=C1C=C(N2CCCC2)C=C(N2CCCC2)C1 | CI | 0 |
O=C(c1ccccc1)C1N=NN(Cc2ccccc2[N+](=O)[O-])C1C(=O)c1ccccc1 | CI | 0 |
O=C(c1ccccc1)c1nnn(Cc2cccc(Cl)c2)c1C(=O)c1ccccc1 | CI | 0 |
COC1OC(OC)C2C(c3c(C)cc(C)cc3C)=NOC12 | CI | 0 |
O=C(c1ccccc1)c1nnn(Cc2ccccc2Cn2nnc(C(=O)c3ccccc3)c2C(=O)c2ccccc2)c1C(=O)c1ccccc1 | CI | 0 |
CCC(=O)NCC1(c2c[nH]c3ccccc23)SCCS1 | CI | 0 |
O=C1NCC2=C1CCC1c3ccccc3CCN21 | CI | 0 |
CN=C1CC2c3cc(OC)c(OC)cc3CCN2C2=C1C(=O)CC(C)(C)C2.Cl | CI | 0 |
Cc1ccc(-c2cc(=S)n(-c3ccccc3)c3[nH]c(=S)n(-c4ccccc4)c(=N)c23)cc1 | CI | 0 |
O=C1c2ccccc2N(O)C1(c1ccccc1)C1CCCC=C1N1CCOCC1 | CI | 0 |
O=C1c2ccccc2N2OC3(N4CCCC4)CCCCC3C12c1ccccc1 | CI | 0 |
O=C1c2ccccc2N2OC3(N4CCCC4)CCCC3C12c1ccccc1 | CI | 0 |
O=C1c2ccccc2N2OC3(N4CCOCC4)CCCC3C12c1ccccc1 | CI | 0 |
COCC12CC(CC1=O)C1C2ON2c3ccccc3C(=O)C12c1ccccc1 | CI | 0 |
O=C1C2CCC(C2)C12CC1(c3ccccc3)C(=O)c3ccccc3N1O2 | CI | 0 |
O=C1c2ccccc2N2OC3C4CCC(C4)C3C12c1ccccc1 | CI | 0 |
O=C1c2ccccc2N2Oc3ccccc3C12c1ccccc1 | CI | 0 |
On1c(-c2ccccc2)c(-c2ccccc2N2CCCC2)c2ccccc21 | CI | 0 |
CSc1ccc(NC(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C(=O)O)cc1 | CI | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1c(O)ccc2ccccc12 | CI | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccco1 | CI | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=CC=Cc1ccccc1 | CI | 0 |
COc1ccc(CN2CCCC=CCC(Cl)(Cl)C2=O)cc1 | CI | 0 |
CN1OC(CO)CC12C1CC3CC(C1)CC2C3 | CI | 0 |
COc1cc2c(cc1OC)C1C(COC(=O)Nc3ccccc3)CN1CC2 | CI | 0 |
C=C1CC2C(=O)N(c3ccccc3)C(=O)C2CC1n1[nH]c(=O)n(Cc2ccccc2)c1=O | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=Nc1ccc(NC(=NNc2ccc([N+](=O)[O-])cc2)P(=O)(OC(C)C)OC(C)C)cc1)NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)Nc1ccncc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccccc1[N+](=O)[O-])NNC(=O)c1ccccc1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNC(=O)c1ccccc1)NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCC1NC(N=Nc2ccc([N+](=O)[O-])cc2)(P(=O)(OC(C)C)OC(C)C)OC1=O | CI | 0 |
COP(=O)(OC)C(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)C(C)NC1(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC)OC | CI | 0 |
CC(C)OP(=O)(OC(C)C)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=N)s1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)c1nc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1 | CI | 0 |
CC(C1CCC2C3CCC4CC5(CCC4(C)C3CCC21C)c1ccccc1C(=O)N5C)N(C)C | CI | 0 |
CC(C1=CC=C2C3CCC4CC(N(C)C)CCC4(C)C3CCC21C)N(C)C=O | CI | 0 |
CC(C1CCC2C3CCC4C(=O)C(NC(=O)c5ccccc5)=CCC4(C)C3CCC21C)N(C)C | CI | 0 |
CC1(C)CN=CC(C)(OCc2ccccc2)C(=O)NC(C)(C)CN=CC(C)(OCc2ccccc2)C(=O)N1 | CI | 0 |
COC1(C)C=NCC(C)(C)NC(=O)C(C)(OC)C=NCC(C)(C)NC1=O | CI | 0 |
C=CCN1C(=C(C#N)c2nc3ccccc3[nH]2)Sc2c(O)ncnc21 | CI | 0 |
Cc1ccc(N2C(=O)C(=C3Sc4c(O)nc(C)nc4N3c3ccccc3)SC2=S)cc1 | CI | 0 |
C=CCN1C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)Sc2c(O)ncnc21 | CI | 0 |
C=CCN1C(N)=C(C(N)=O)SC1=C1SC(=S)N(c2ccc(C)cc2)C1=O | CI | 0 |
CC1=C(C2=C(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O | CI | 0 |
COc1ccc2ccccc2c1CN1CCOCCOCCN(Cc2c(OC)ccc3ccccc23)CCOCCOCC1 | CI | 0 |
O=S(=O)(c1ccccc1)n1cnc(CCc2ccccc2)n1 | CI | 0 |
Cl.Cn1ncnc1CCc1ccccc1 | CI | 0 |
Cl.Cn1cnc(CCc2ccccc2)n1 | CI | 0 |
COc1ccc(-n2nc3c(=N)[nH]nc-3nc2-c2ccccc2)cc1 | CI | 0 |
N#Cc1nn(-c2ccc(Cl)cc2)c(=N)c2c(N)n3nc(-c4ccccc4)cc3nc12 | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)OCCCNC1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O | CI | 0 |
COC(=O)CCC(NC(=O)C(C)NC(=O)COC1C(O)C(COC(=O)CCCCCCCCCCNC(=O)c2ccc([N+](=O)[O-])c3[nH]c4cc(Br)ccc4c(=O)c23)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O | CI | 0 |
CCC(COC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O)NC1c2ccccc2Nc2cccc([N+](=O)[O-])c21 | CI | 0 |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)OCCNCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O | CI | 0 |
COC(=O)CCC(NC(=O)C(C)NC(=O)COC1C(O)C(OC(=O)CCNc2c3ccccc3nc3cccc([N+](=O)[O-])c23)OC(OCc2ccccc2)C1NC(C)=O)C(N)=O | CI | 0 |
CI.O=C(CCC1CCCCN1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O | CI | 0 |
O=C1CN2C(Cl)(Cl)C2(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 | CI | 0 |
CC1Cn2c(=O)[nH]c3cccc(c32)NC1=O | CI | 0 |
CC1(C)OC2OC3COP(=O)(N(CCCl)CCCl)OC3C2O1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCCN(O)CCCSC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C | CI | 0 |
COc1ccc(C23c4ccc(OC)cc4CC2(c2ccc([N+](=O)[O-])cc2)Cc2cc(OC)ccc23)cc1 | CI | 0 |
CCCCCCCCCCC(OC(C)=O)C1CCC(C2CCC(C(O)CC#CC=CCCCCCCCC3(Sc4ccccc4)CC(C)OC3=O)O2)O1 | CI | 0 |
C1OC1C1CCC(C2CCC(C3CO3)O2)O1 | CI | 0 |
Cc1cc(C)c(S(=O)(O)=[OH+])c(C)c1.N[S+]1Cc2nc3ccccc3n2C1c1c(F)cccc1F | CM | 1 |
O=C(OCC=C1C=C(OC(=O)c2ccccc2)C(=NN(C(=O)c2ccccc2)c2ccccc2)O1)c1ccccc1 | CI | 0 |
C[N+](C)(Cc1ccc(NC(=O)CCCC(=O)ON2C(=O)CCC2=O)cc1)c1ccccc1.[Br-] | CI | 0 |
CCOC(=O)C1C(C(=O)OCC)C2c3ncccc3-c3ccccc3N2C1C(=O)OCC | CI | 0 |
CN1CCOC(C(NC(=O)c2ccccc2)c2ccccc2)C1=O | CI | 0 |
O=c1n(C2CCCCC2)c(=C(Cl)Cl)c(=C(Cl)Cl)n1C1CCCCC1 | CI | 0 |
CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSCC1C(=O)NC(C)(C)C | CA | 1 |
CC(C)=CCCC1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1 | CI | 0 |
CC[n+]1c(C=Cc2cc(C(=O)OC)n3c2sc2ccccc23)sc2ccccc21.[I-] | CI | 0 |
O=C(c1ccccc1)c1cc(Cl)ccc1NCn1nnc2ccccc21 | CI | 0 |
CC(=O)c1cccc(NCn2nnc3ccccc32)c1 | CI | 0 |
c1ccc2c(c1)nnn2CNc1ccc(N2CCCCC2)cc1 | CI | 0 |
c1ccc2c(c1)nnn2CNc1ccc(N2CCOCC2)cc1 | CI | 0 |
CC1(C)OCN(c2ccc(N3CCOCC3)cc2)Cn2c1nc1ccccc12 | CI | 0 |
O=S(=O)([O-])c1cc([N+]2=Nc3cc(S(=O)(=O)[O-])c4cccc5c4c3N[Cu-2]2[OH+]S5(=O)=O)ccc1C=Cc1ccc([N+]2=Nc3cc(S(=O)(=O)[O-])c4cccc5c4c3N[Cu-2]2[OH+]S5(=O)=O)cc1S(=O)(=O)[O-].[Na+] | CM | 1 |
O=S(=O)([O-])c1ccc2c3c(ccc2c1)[OH+][Cu-][N+](c1ccc(C=Cc2ccc([N+]4=Nc5c(ccc6cc(S(=O)(=O)[O-])ccc56)[OH+][Cu-]4)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)=N3.[Na+] | CM | 1 |
O=C([O-])c1n[nH]c2c1N=[N+](c1ccc(C=Cc3ccc([N+]4=Nc5c(C(=O)[O-])n[nH]c5[OH+][Cu-]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)[Cu-][OH+]2.[Na+] | CI | 0 |
O=C(O)c1n[nH]c(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)n[nH]c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CI | 0 |
O=c1c2c(nc3n1CCC3)sc1c(O)c(Br)ccc12 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2=Cc2ccco2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2C=Cc2ccccc2)cc1 | CM | 1 |
[N-]=[N+]=NC1(c2ccccc2)C(=O)C(Cl)=C(c2ccccc2)N(c2ccccc2)C1=O | CI | 0 |
N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1CC(=O)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
Cn1c(NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21 | CI | 0 |
Cc1nc2nn(C)cc2c(=O)n1N=Cc1ccccc1 | CI | 0 |