smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC | 0 |
CCOC(=O)Nc1nc(=O)n(-c2ccc3ccccc3n2)[nH]1 | 0 |
CC1=NN(c2cccc(S(=O)(=O)O)c2)C2=[O+][Cr]3(O)Oc4c(cc(Cl)cc4S(=O)(=O)O)N=[N+]3C12 | 0 |
CC(=O)c1cc(-c2ccccn2)c(=O)n2ccccc12 | 0 |
CCOC(=O)c1cc(-c2ccccn2)c(=O)n2ccccc12 | 0 |
O=C(c1cccnc1)c1cc(-c2ccccn2)c(=O)n2ccccc12 | 0 |
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2 | 0 |
C=C1C(=O)OC2C=CCCCC12 | 0 |
CC1=[N+]2[N-]C(N3CCCCCC3)=[S+][Cu-3]2(Cl)[n+]2ccccc21 | 0 |
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(-c2ccc(N=Nc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)c(S(=O)(=O)O)c2)cc1 | 1 |
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O | 0 |
CC(N)C(=O)NC1C2C(=C(O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl | 0 |
O=C(O)Cc1ccc2c(c1)sc1nc(-c3ccc(Br)cc3)cn12 | 0 |
CCOC(=O)Cc1ccc2c(c1)sc1nc(-c3ccc(OC)cc3)cn12 | 0 |
CCOC(=O)Cc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 | 0 |
O=C(O)Cc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 | 0 |
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2OC | 0 |
CCOC(=O)C1([Bi](C)C)N=NC(C(=O)OC)=C1C(=O)OC | 0 |
CCN(CC)CC(C)Nc1cc(C)nc2c1ccc1c2ccc2c(NC(C)CN(CC)CC)cc(C)nc21 | 0 |
CCN(CC)CCCC(C)Nc1cc(C)nc2c1ccc1c2ccc2c(NC(C)CCCN(CC)CC)cc(C)nc21 | 0 |
CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(C(=O)O)CC1 | 0 |
COC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CNC(=O)C(C)=O)N3C(C#N)C(C2)N1C | 0 |
c1cnc2c(c1)Sc1ncccc1S2 | 0 |
Clc1ncccc1SSc1cccnc1Cl | 0 |
CCCCCCCCCCCCCCCC[n+]1ccc2c(c1)Sc1cc[n+](CCCCCCCCCCCCCCCC)cc1S2 | 0 |
NC(CNC(=O)CBr)C(=O)O | 0 |
Cc1ccc2nc(-c3ccc4nc(-c5ccc(N=Nc6ccc(-c7nc8ccc(-c9nc%10ccc(C)c(S(=O)(=O)O)c%10s9)cc8s7)cc6)cc5)sc4c3)sc2c1S(=O)(=O)O | 1 |
O=C(O)C1=CC(=C(c2ccccc2)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2C1=O | 0 |
CCCCS(=N)(=O)CCC(N)C(=O)O | 0 |
O=c1c2c([nH]c3c1ccc1[nH]c4c(c(=O)c13)CCCC4)CCCC2 | 0 |
C#CCSc1nnnn1-c1ccccc1 | 0 |
Clc1cc2nc[nH]c2cc1Cl | 0 |
COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)C(C(=O)N(C)C)C3c2ccccc2)cc1 | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1 | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2ncc(Cl)cc2Cl)cc1 | 0 |
CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 | 0 |
COc1ccc(-c2cc[n+]([O-])c(C)c2C)c(OC)c1OC | 0 |
O=C1CCC(=O)N2c3ccccc3-c3ccccc3N12 | 0 |
CC1(C)OCC2OC3(CO)NP(=O)(N(CCCl)CCCl)OC3C2O1 | 0 |
N=C1NC2(CS1)CSC(=N)N2 | 0 |
N=c1[nH]c2c(-c3ccc([N+](=O)[O-])cc3)nnn2c2ccccc12 | 0 |
COc1cc(CCNC(C)=O)cc(OC)c1OC | 0 |
O=C(NNC(=O)c1cccc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)n1)c1ccc(Cl)c(Cl)c1 | 0 |
CCn1c(=O)c2ncnnc2n(CC)c1=O | 0 |
[Li]Cl | 0 |
CC(=O)Nc1nnc(SSc2nnc(NC(C)=O)s2)s1 | 1 |
CS(=O)(=O)c1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 | 0 |
Cc1ccc2nc(NC(=S)SSC(=S)Nc3nc4ccc(C)cc4s3)sc2c1 | 0 |
COC(=O)C1(C)OS(=O)(=O)c2ccccc21 | 0 |
O=S1(=O)c2ccccc2C(O)(c2ccccc2)c2cc3ccccc3n21 | 0 |
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2O)C1O | 0 |
NC1(N2SC(S)=C3CCCC=C32)CCCCC1 | 1 |
Sc1snc2c1CCC2 | 0 |
CCCCCc1cc(O)c2c3c(c(=O)oc2c1)CP(=O)(c1ccccc1)CC3 | 0 |
CC(CN(C)C)C(=O)c1ccccc1 | 0 |
CCCCNC(=NP(=O)(NCCCC)NCCCC)NC | 0 |
COC(=N)NP(=O)(Oc1ccccc1)Oc1ccccc1 | 0 |
CC(=N)C(C#N)C(=S)S | 0 |
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(NCC4CCCO4)C3=O)N1CC1NC12 | 0 |
COC(=O)C1=C(C)NC2(C)SC1C(C)C2C(=O)OC | 0 |
CCOC(=O)c1cc2sc(NC(=O)c3ccco3)nc2o1 | 1 |
CCOC(=O)Nc1nc2cc(C(=O)OC)n(C)c2s1 | 0 |
CCOC(=O)N=c1sc(NC(=O)OCC)nc2ccn(C)c12 | 0 |
O=C(N=c1nc2ccccn2s1)c1ccccc1 | 0 |
O=c1nc(Nc2cccc(Cl)c2)oc2cc(Cl)oc(=O)c12 | 0 |
S=C1NC2(CCCCCC2)NN1c1ccccc1 | 0 |
COC(=O)C1=C(C)NC2(C)C(C(=O)OC)CC1C2(C(C)=O)C(C)=O | 0 |
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)C(O)CC4(COC(=O)C1O)C2(C)C31CO1 | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCCC(C)C(O)C(=O)OCC2(CC1O)C4(C)C31CO1 | 0 |
COc1cc(-c2cc(=O)c3ccccc3o2)cc(OC)c1OC | 0 |
C=C(C)CNC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21 | 0 |
O=C(c1ccccc1)N1OC2C=CC1CC2 | 0 |
O=C(c1ccc2c(c1)OCO2)N1OC2C=CC1CC2 | 0 |
CC(=O)N1OC2(C)c3ccccc3C1(C)c1ccccc12 | 0 |
O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O | 0 |
COc1c(C=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)c(OC)cc3nc2-1 | 0 |
CC(=O)OCC1=C(C)CC(C(C)C2CCC3C4CC5OC56C(OC(C)=O)C=CC(=O)C6(C)C4CCC23C)OC1=O | 0 |
CC1NC(=O)C2Cc3ccc(O)c(c3)Oc3cccc(c3)C(O)C(C(=O)N2C)N(C)C(=O)C(C)NC(=O)C(Cc2ccc(O)c(O)c2)N(C)C(=O)C(C)NC1=O | 0 |
CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)C=Cc5ccccc5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)C1O | 0 |
N=c1[nH]c2c(s1)CCC2 | 0 |
CCN(CCN1C(=O)C2CCCCC2C1=O)c1ccc(N=O)c(C)c1 | 0 |
O=C(O)CC(=O)Nc1ccccc1S | 0 |
C1CCCN(N2CCOCC2)CC1 | 0 |
C=CC(=O)NCCSSCCNC(=O)C=C | 0 |
CC1(C)CC2=NO[Se]3=C2C(=NO3)C1 | 0 |
CSC(=NN=C(C)c1ccccn1)N1CCN(c2ccccn2)CC1 | 0 |
CC(=NNC(=[Se])N1CCN(c2ccccn2)CC1)c1ccccn1 | 0 |
Nc1ccc(C(=O)Nc2ccccc2N)cc1 | 0 |
CC1=NC(=O)CON1 | 0 |
COC(=O)C=Cc1c(=O)c(C(=O)OC)cn2cnc3[nH]cnc3c12 | 0 |
COC(=O)c1cc(C(=O)OC)c2c3nc[nH]c3ncn2c1=O | 0 |
NCc1ccc(O)c(O)c1O | 0 |
CCSC(SC)=C(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCCCc1ccc(C(N)=O)nc1 | 0 |
CC(=NNC(=[Se])N1CCCCCC1)c1ccccn1 | 0 |
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1 | 0 |
O=C(Nc1cccc(Cl)c1)Nc1cccnc1O | 0 |
COC(=O)C1=CC(=O)N2CCN=C2S1 | 0 |
COC(=O)c1cc(=O)n(Cc2ccco2)c(=Nc2ccccc2)s1 | 0 |
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