smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
CN(C)CC1C2C=CC(C2)C1CO | 0 |
O=C1OC2C(I)C3CC2C1C3c1ccccc1 | 0 |
O=C(Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc(C2=NCCN2)c1)c1ccc(C(=O)Nc2cc(C(=O)Nc3ccc(C4=NCCN4)cc3)cc(C3=NCCN3)c2)cc1 | 1 |
O=C(Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(C5=NCCN5)cc4)cc(C4=NCCN4)c3)cc(C3=NCCN3)c2)cc(C2=NCCN2)c1)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc(C6=NCCN6)cc5)cc(C5=NCCN5)c4)cc(C4=NCCN4)c3)cc(C3=NCCN3)c2)cc1 | 1 |
CCOc1ccc2nc(NC(=O)C3C4CCC(O4)C3C(=O)O)sc2c1 | 0 |
CC1CCC2(CCN(CCCN(C)C)CC2)C1 | 0 |
NC(=S)NN=Cc1ncccc1O | 0 |
COC1(O)C(=O)c2ccccc2OC1(OC)c1ccccc1 | 0 |
Cn1c(N)c(N=O)c(=O)n(C)c1=S | 0 |
Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O | 0 |
C=CCn1c(N)c(N=O)c(=O)n(C)c1=O | 0 |
CCSc1nc2c(=S)n(C)c(=S)n(C)c2[nH]1 | 0 |
O=C1NC(=O)C(=Cc2ccccc2Br)C(=O)N1 | 0 |
CC(C=NNC(=N)N)=NNC(=N)N.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O | 0 |
O=C(NCCCl)c1ccc(Cl)c(Cl)c1 | 0 |
Cc1ccc(C(=O)NCCCl)cc1C | 0 |
COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 | 0 |
CCCCSc1nc2c(O)nnc(O)c2n1Cc1ccccc1 | 0 |
O=c1[nH]c(=O)c2ccc3c(=O)[nH]c(=O)c4ccc1c2c43 | 0 |
CSC1OC(C)(C)OC1=O | 0 |
O=C1CCN2CCCC1C2 | 0 |
CCN1CCCCC(=NO)C(=NO)CCCC1 | 0 |
Nc1ccccc1C=C1Sc2cc[nH]c2C1=O | 0 |
C[N+]12CCCc3cccc(c31)CCC2 | 0 |
CCOC(=O)c1cc(C(=O)OCC)c2ccccn2c1=O | 0 |
O=C1C2C3CCC(C3)C2S(=O)(=O)C2C3CCC(C3)C12 | 0 |
C1CCC(CSSCC2(N3CCCC3)CCCCC2)(N2CCCC2)CC1.[O-][Cl+3]([O-])([O-])O | 0 |
CN1CC(=Cc2ccc(N(C)C)cc2)C(=O)C(=Cc2ccc(N(C)C)cc2)C1 | 0 |
O=c1onc(-c2ccccc2)c2ccccc12 | 0 |
CCOC(=O)C(C(=O)OCC)C1(c2ccccc2)OC(=O)c2ccccc21 | 0 |
CCOC(=O)C(C)(C(=O)OCC)C1(c2ccccc2)OC(=O)c2ccccc21 | 0 |
CC1CN(c2ccccc2)NC1=O | 0 |
CC1=CC(C)(C)Nc2ccccc2N1 | 0 |
O=C(O)CCSSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
O=C(O)C(CSSCC(NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F | 0 |
O=C(Nc1ccccc1S)OCc1ccccc1 | 1 |
c1ccc(SSc2ccc3ccccc3c2)cc1 | 0 |
O=C(NC(CSC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1 | 0 |
C[Si]1(C)CCCSC1 | 0 |
CC1CC[Si](C)(C)CC12C(=O)NC(=O)NC2=O | 0 |
Fc1cc(F)c(F)c(S)c1F | 1 |
Fc1c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c(F)c1S | 0 |
c1ccc(-c2nc3ccccc3nc2-c2ccccn2)nc1 | 0 |
CN1C(=O)C2(C#N)C(C)(C)C2(C#N)C1=O | 0 |
N#CC1(C#N)C(C#N)(C#N)C12CCCC2 | 0 |
O=C1C(Cl)=CC(=C2C=C(Cl)C(=O)C(Cl)=C2)C=C1Cl | 0 |
O=C(O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCCC1 | 0 |
CN1C(=O)Cc2ccccc21 | 0 |
CN1CCCC1c1cccnc1.O=C(O)C(O)C(O)C(=O)O | 0 |
CC(=CC(=O)O)CCC=C(C)C(=O)O | 0 |
CCC(COCC(CC)C(=O)O)C(=O)O | 0 |
Oc1cnc2c(ccc3ccccc32)n1 | 0 |
CCOCCOCCOCOCCOCCOCC | 0 |
CCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O | 0 |
O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34 | 0 |
O=C1CCC2(O1)c1ccc(O)cc1Oc1cc(O)ccc12 | 0 |
CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)C=C(C(=O)O)C1=O | 0 |
CC1CC(O[Ti](OC2CC(C)CC(C)(C)C2)(OC2CC(C)CC(C)(C)C2)OC2CC(C)CC(C)(C)C2)CC(C)(C)C1 | 0 |
N=C1NC(=O)C(=NO)C(=O)N1 | 0 |
CCN(CC)C(=S)SCCCS(=O)(=O)O | 0 |
O=Nc1c(O)nc2ccccc2c1O | 0 |
O=C1C[N+]23CCO[Fe-4]245(O1)OC(=O)C[N+]4(CC3)CC(=O)O5 | 0 |
CCOC(=O)c1sc(SSc2nc(C)c(C(=O)OCC)s2)nc1C | 0 |
Clc1ccc(C(=C=C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)cc1 | 0 |
CCOC(=O)C1CC2OC2CC1C(=O)OCC | 0 |
OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO | 0 |
C1CCC(OCC2(COC3CCCCO3)CCCCO2)OC1 | 0 |
COc1cc2c(cc1OC)C(C)N1CCc3cc(OC)c(OC)cc3C1C2 | 0 |
CC1(c2ccc3ccccc3c2)OC(=O)c2cccc(F)c21 | 0 |
CC1(c2cccc3ccccc23)OC(=O)c2ccccc21 | 0 |
Cc1ccc2c(c1)C(=O)CC1CC(=O)c3ccccc3C21 | 0 |
COc1ccc(C2c3ccccc3C3(O)CC2CC(=O)O3)cc1 | 0 |
Oc1c(N=Nc2ccccc2)c2cccc3ccc4cccc1c4c32 | 0 |
Cn1c(=O)c([N+](=O)[O-])c2[nH]ncn2c1=O | 0 |
CC[N+](CC)(CCNCC(N)=O)CC(N)=O | 0 |
Cc1ccc(C[N+](C)(C)N)cc1C | 0 |
COc1ccc(C[N+](C)(C)N)cc1OC | 0 |
CC(=N[N+](C)(C)C)c1ccc(C)c(C)c1 | 0 |
CCOc1ccc(C=N[N+](C)(C)C)cc1OCC | 0 |
COc1cc(C=NNC(=O)C[N+](C)(C)C)cc(OC)c1OC | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)OCCN1c2ccccc2Sc2ccccc21 | 0 |
O=C(O)C(CCSSCCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cc1nc(N)nc(S)c1CCC(=O)O | 0 |
Cc1cc(O)nc(NN=Cc2ccc(Cl)c(Cl)c2)n1 | 0 |
CC(C)=CCC1=C(O)C(=O)C(CC=C(C)C)=C(O)C1=O | 0 |
O=c1oc2ccc(O)cc2c2ccccc12 | 0 |
Cc1ccc([S+](C)C)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1 | 0 |
Cc1ccc(S[S+](C)c2ccc(C)cc2)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1 | 0 |
N#CSC1CCCCCCC1SC#N | 0 |
CC(C)=C1C(=O)NC(=O)C1C(N)=O | 0 |
CCOC(=O)c1no[n+]([O-])c1C(=O)OCC | 0 |
CC1(C)C2(C(N)=O)C(=O)NC(=O)C12C(=O)O | 0 |
Cc1cc(C)c2c(c1)CC2(Cl)Cl | 0 |
NC(=O)C12C(=O)NC(=O)C1(C(=O)O)C21CCCC1 | 0 |
N#CC1(C#N)C(C#N)(C#N)C12CCCCC2Cl | 0 |
CCOC(=O)C(C#N)=C1SSC(=C(C#N)C(=O)OCC)S1 | 0 |
CN1C(=O)C2(C#N)C3(CCCC3)C2(C#N)C1=O | 0 |
CC1=CC(C)(C)C(C#N)(C#N)C(N)=C1C#N | 0 |
O=CNC12C(=O)NC(=O)C1(C(=O)O)C21CCCCC1 | 0 |
Cc1c(C)c(C)c2c(c1C)CC2=O | 0 |
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