smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)Oc1ccc(O)c(O)c1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | 0 |
O=C1c2ccccc2[N+](=O)[C-]1c1ccc([N+](=O)[O-])cc1 | 0 |
COC(=O)C1=CC2C=CC(C1C(=O)OC)C1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C21OC | 0 |
COC(=O)C1=C(C(=O)OC)C2C=CC1C1C(Cl)=C(Cl)C21 | 0 |
O=C1c2ccccc2C2(Br)C(=O)c3ccccc3C12 | 0 |
O=C1c2ccccc2C(=O)C2C1C1C(=O)c3ccccc3C(=O)C21 | 0 |
c1ccc(P(=C2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1 | 0 |
OC1c2ccccc2C2(O)C1C(c1ccccc1)C(c1ccccc1)C2(O)c1ccccc1 | 0 |
COC(=O)c1c(C(=O)OC)c(C(=O)OC)[c-](C(=O)OC)c1C(=O)OC.[K+] | 0 |
CCOC(=O)C(C#N)=C1C(O)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.c1ccncc1 | 0 |
COC(=O)C1=C(C(=O)OC)C2(C(=O)OC)OC1(OC)C(C1(C(=O)OC)C(C(=O)OC)=C1C(=O)OC)=C2C(=O)OC | 0 |
NN=C1c2ccccc2C2C(=NN)c3ccccc3C12 | 0 |
N#CC1(C#N)C(c2ccc(C3C(C#N)(C#N)C3(C#N)C#N)cc2)C1(C#N)C#N | 0 |
Br.CCC1=C(C)C(=Cc2[nH]c(CBr)c(CC)c2C)N=C1CBr | 0 |
Br.CCC1=C(C)C(=Cc2[nH]c(C(Br)Br)c(CC)c2C)N=C1C(Br)Br | 0 |
N#Cc1c(N)oc2cc3c(C#N)c(N)oc3cc12 | 0 |
O=C(O)c1ccccc1C1c2ccc(Cl)cc2Oc2cc(Cl)ccc21 | 0 |
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC | 0 |
O=C1C(=O)C(Br)(Br)C(Br)=C1Br | 0 |
CCOC(=O)c1[nH]c(COC(C)=O)c(CCCOC(C)=O)c1CCCOC(C)=O | 0 |
COC(=O)c1c[nH]cc1CCc1c[nH]cc1C(=O)OC | 0 |
COC(=O)c1c[nH]cc1CCCCc1c[nH]cc1C(=O)OC | 0 |
FC(F)(F)C12C34C=CC5(CCC6(C=CC1(CC3)O6)C52C(F)(F)F)O4 | 0 |
O=C1OC(=O)C2C3C=CC(C12)C1C2C=CC2C31 | 0 |
COC(=O)C12C34C=CC5(CCC6(C=CC1(CC3)O6)C52C(=O)OC)O4 | 0 |
ClC(N=Nc1ccccc1)=NNc1ccccc1 | 0 |
COC(=O)C1C(C(=O)OC)C2C(=O)C3C(C(=O)OC)C(C(=O)OC)C3C(=O)C12 | 0 |
BrC1(Br)C2C=CCCCCC21 | 0 |
CCOc1ccc(OCC)c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[I-] | 0 |
CCOc1ccc(O)cc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] | 0 |
C#CC1(O)c2ccccc2C(=O)c2ccccc21 | 0 |
COC(=O)C(=NNc1ccccc1[N+](=O)[O-])C(=O)OC | 0 |
CC(C)(c1ccc(C=O)o1)c1ccc(C(C)(C)c2ccc(C=O)o2)o1 | 0 |
CCOC(=O)C1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2 | 0 |
CC1c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2 | 0 |
CC1(C)C(=O)C=CC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)C=CC(=O)C(C)(C)c2ccc1o2 | 0 |
CC1(C)C(=O)CCC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)CCC(=O)C(C)(C)c2ccc1o2 | 0 |
CC1(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)C=CC1=O | 0 |
CC1(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC1=O | 0 |
CC1(C)C(=O)C=CC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)C(Br)C(Br)C(=O)C(C)(C)c2ccc1o2 | 0 |
CCOC(=O)C(Cc1cc(OC)c(CC(C(=O)OCC)C(=O)OCC)cc1OC)C(=O)OCC | 0 |
COc1cc(CC(C(=O)O)C(=O)O)c(OC)cc1CC(C(=O)O)C(=O)O | 0 |
O=C(O)c1c[nH]cc1C(=O)O | 0 |
O=C(O)c1[nH]c(C(=O)O)c(CC(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)F | 0 |
CC1(C)OC2C=C(COCc3ccccc3)CC3C4COC(O4)C(O1)C23 | 0 |
COC(=O)c1cc(OC(C)=O)c2c(OC)ccc(OC)c2c1 | 0 |
CCOC(=O)c1cc(OC(=O)CC)c2c(OC)ccc(OC)c2c1 | 0 |
O=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)O)c2O)c1O.[NaH] | 1 |
Cc1nc2c(ccc3ncccc32)[nH]1 | 0 |
Nc1ncnc2c1ncn2CC(O)C(=O)O | 0 |
O=C(c1ccccc1)N1C2CCC1C(C(F)(F)F)=C2C(F)(F)F | 0 |
Nc1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O | 0 |
N#CC(C#N)=c1[nH]c2cccc3c2-c2c(cccc2c3=C(C#N)C#N)[nH]1 | 0 |
N#CC(C#N)SCc1ccccc1 | 0 |
O=C(NCC(O)CNC(=O)C(F)(F)F)C(F)(F)F | 0 |
CCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCC | 0 |
CSC(=S)c1ccc(C(=S)SC)cc1 | 0 |
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=S)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C(O)CNC(=O)CCCC(=O)NCC(=O)O | 0 |
Cc1ccc(S(=O)(=O)C(CC(NC=O)S(=O)(=O)c2ccc(C)cc2)NC=O)cc1 | 0 |
N#CC(C#N)=C(C(C#N)C#N)C(C#N)C#N.[NaH] | 0 |
CC1=C2C(N)=C(C#N)C(C)=C2C(N)=C1C#N | 0 |
Oc1cc2cc(O)nc(O)c2c(O)n1 | 0 |
O=C(O)c1cc2sc(C(=O)O)cc2s1 | 0 |
O=Cc1cc2sc(C=O)cc2s1 | 0 |
[Br-].c1ccc([P+](CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC(=O)Nc1ccc(SC#N)c2c(NC(C)=O)cccc12 | 0 |
O=C1OCC2C1C1c3ccccc3C(O)c3ccccc3C21 | 0 |
N#Cc1cnsc1 | 0 |
c1ccc(P(=Nc2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CC(C)=CCCC(C)=CCCC1(C)C=Cc2c(c3ccccc3oc2=O)O1 | 0 |
CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(CCCOC(=O)NCCCCCCNC(=O)OCCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O | 0 |
COC1CC(Br)(C#N)C1 | 0 |
CCc1ccc(C(C)=NNC(N)=S)cc1 | 0 |
CCOc1ccc(C(C)=NNC(N)=S)cc1 | 0 |
CC(=NNC(N)=S)c1ccc(C2CCCCC2)cc1 | 0 |
COc1ccc(C(C)=NNC(N)=S)cc1OC | 0 |
CC(=NNC(N)=O)c1ccccc1 | 0 |
CC(Cc1ccccc1)=NNC(N)=S | 0 |
CC(=NNC(N)=S)c1ccc(Oc2ccccc2)cc1 | 0 |
CCOC(=O)c1ccc(C(C)=NNC(N)=S)cc1 | 0 |
c1ccc(C2=NN(c3ccccc3)CC2)cc1 | 0 |
Cc1ccc(S(=O)(=O)CNC(=S)CCCC(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
CC(=O)N1c2ccccc2N(C(C)=O)C1c1ccc(C2N(C(C)=O)c3ccccc3N2C(C)=O)[nH]1 | 0 |
O=C(OCCOCCOC(=O)c1c[nH]cc1-c1ccccc1)c1c[nH]cc1-c1ccccc1 | 0 |
CCOC(=O)CNC(SC)=C(C#N)C#N | 0 |
N#CC(C#N)=C1SCC(=O)CS1 | 0 |
N#CC(C#N)=C1CCC2C(=C(C#N)C#N)CCC12 | 0 |
N#CC(C#N)=C1NC(=O)C(c2ccccc2)C(=O)N1 | 0 |
C=CCN1C(=O)C(=O)N(CC=C)C(=O)C1=O | 0 |
CC(C)(C)Sc1nnc(SC(C)(C)C)c2c(SC(C)(C)C)nnc(O)c12 | 0 |
N#CC(C#N)=C1NC(=O)CC(=O)N1 | 0 |
CCOc1cc[n+]([C-](C#N)C#N)cc1 | 0 |
CSc1nnc([C-](C#N)C#N)nn1.[Na+] | 0 |
N#C[C-](C#N)[n+]1ccc(Cl)cc1 | 0 |
CN(C=O)C=Cc1cc(O)ccc1O | 0 |
CC(=O)NC=Cc1cc(O)ccc1O | 0 |
Cc1cc(C)c2c(c1C)CN1CN2Cc2c(C)c(C)cc(C)c21 | 0 |
Cc1cc(C)c2c(c1)CN1CN2Cc2cc(C)cc(C)c21 | 0 |
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