SMILES
stringlengths
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int64
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input_ids
listlengths
512
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attention_mask
listlengths
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C(=Cc1ccnc2ccccc12)c1cccs1
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COc1cc(OC)c(OC)cc1C=NNC(=O)NN=Cc1cc(OC)c(OC)cc1OC
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O=C(CC(C(=O)c1ccco1)c1cccs1)c1cccs1
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O=C(O)C1=C(C(=O)O)N(c2ccncc2)C(c2ccco2)=CC1c1ccccc1[N+](=O)[O-]
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CC(=Cc1ccccc1)n1c(=O)cc(C)n1C
0
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Cc1csc(NC=C2C(=O)Oc3ccccc3C2=O)n1.Cl
0
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O=C(OCc1ccccc1)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCc3ccccc3)ccc12
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CC1(CO)NC(C(=O)O)Cc2c1[nH]c1ccccc21
0
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O=C1C(=Cc2ccc(Cl)c(Cl)c2)CCCC1=Cc1ccc(Cl)c(Cl)c1
0
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CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(O)C(O)C(O)CO
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CC1C(NNc2ccccc2)Oc2cc3c(cc2C1c1ccccc1O)OCO3
0
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O=C(CSc1nnc(CSc2ccc(Cl)cc2)n1-c1ccccc1)NC(=O)Nc1ccccc1
0
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O=C(NP(=O)(Nc1ccccc1)Nc1ccccc1)N1CC1
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CCOC(=O)c1c(N)sc2c1C(C(=O)OCC)CCCC2
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Cc1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
0
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O=C1CC2C3C1N(c1ccc(Cl)cc1)C1(Nc4ccc(Cl)cc4)C(=O)CC(C31)N2c1ccc(Cl)cc1
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CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC
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Cl.O=C1CCCC1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1
0
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C=C1C(=O)CC23CCCC12CC(O)C3
0
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COc1ccccc1C=NC12CC3CC(CC(C3)C1)C2
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CCn1c(SCC(=O)NNC(=S)Nc2ccc(C)cc2)nc2ccccc2c1=O
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Cc1[nH]c2ccccc2c1C(=O)CC1(O)C(=O)Nc2c(Cl)cc(Cl)cc21
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CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1C
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OCC(O)C(OC1OC(CO)C(O)C(O)C1O)c1nn(-c2ccccc2)c2nc3cc(Cl)ccc3nc12
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c1ccc2c(c1)[nH]c1nc3cc(-c4ccc5nc6c(nc5c4)[nH]c4ccccc46)ccc3nc12
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Cc1ccc(S(=O)(=O)C2=c3ncccc3=C3C(=O)c4ccccc4C(=O)C32)cc1
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CCOC(=O)NC(Nc1ccc(C(=O)OCC)cc1)(C(F)(F)F)C(F)(F)F
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Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(=O)N=[N+]=[N-]
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CSCCCNC(=O)c1csc(-c2c[s+]c(CCNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)[nH]2)n1
0
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O=C(C=Cc1ccccc1O)c1ccc(O)cc1O
1
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COc1cccc2c1CCc1cc3c(N)nc(N)nc3nc1-2
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C[Si](C)(C)C=CCCNC=O
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COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc1OC
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N#CSCc1cccc(Nc2cc(O)nc(O)n2)c1
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Cn1c(CCNC(=N)CSS(=O)(=O)O)nc2ccccc21
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COc1ccc(C(=NO)C(c2ccc(OC)cc2)C2C(=O)Oc3ccccc32)cc1
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CCCC(=O)Nc1cc(C)c(NC(=O)CN(CC)CC)c(C)c1
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Clc1ccc(-c2c(C3=NCCCN3)nnn2-c2ccccc2)cc1
0
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COc1ccc(C(Cl)=C(C=O)c2ccccc2)cc1OC
0
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O=C[OH+][Co-4]12([OH+]C=O)(NCCN1)NCCN2.[O-][Cl+3]([O-])([O-])O
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CN(C)C=Nc1ccc2nonc2c1
0
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COc1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
0
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Cc1c(C)c(C)c2c(c1C)CC2=O
0
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CCSC(=O)C1(C)Cc2ccccc2O1
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Cc1c2ccnc(O)c2cc2c(=O)c3cnccc3[nH]c12
0
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O=[N+]([O-])c1ccc(S(=O)(=O)NN=C2CCCCC2)cc1
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O=S1c2ccccc2N=C(c2ccc3ccccc3c2)CC1c1ccccc1F
0
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COc1ccc(N2C(=O)C3C=CC(n4[nH]c(=O)n(Cc5ccccc5)c4=O)CC3C2=O)cc1
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Cc1cnc(SCCN(C)C)nc1-c1ccc(-c2nc(SCCN(C)C)ncc2C)s1
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O=C1C(=Cc2ccccc2)CN(C(=O)OCc2ccccc2)CC1=Cc1ccccc1
0
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COC(=O)C=C1Nc2c(n(C)c(=O)n(C)c2=O)NC1=O
0
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COc1c(C)c2c(c(=O)c3c(C)cccc3n2C)c2c1c(=O)c1c(C)cccc1n2C
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CC(=CC=CC(C)CCCc1ccoc1)CCCC(C)C=C1OC(=O)C(C)=C1O
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CC(=O)C1C(c2ccccc2)C2(C)OC(=O)C(C#N)C12C
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Cc1csc(N2C(=O)c3cccc4cccc(c34)C2=O)n1
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COC(=O)C(Cc1c(-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O
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COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O
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COC(=O)C(C#N)=C(NCCN)Nc1ccccc1
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CC1C=CC(=O)C(n2cc(F)c(=O)[nH]c2=O)O1
0
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CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C
0
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N=C1NCc2c(sc3c2CCCC3)N1
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Cc1ccc(S(=O)(=O)N=S(C)c2cccc(Cl)c2)cc1
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CN(C)c1nc(N(C)CCc2ccccn2)[s+]s1.I.[I-]
0
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Cc1coc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)c1C
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O=C(OC1CN2CCC1CC2)C(O)(C=Cc1ccccc1)c1ccccc1
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O=CC12C3CCC1C2C(=O)C3
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CCCCCCCCCCCCCCCCOCC(Cl)CP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH]
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CC(=O)C1CCN(c2ccccc2)C1
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Cc1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
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CC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2CC1C(=O)O
0
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Cc1c(N=Nc2ccccc2)c(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N
0
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Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(C=Cc1ccc([N+](=O)[O-])cc1)=NNC(N)=S
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Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccccc2O)cc1
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C[N+]12CC3C4CC(C3C1)C2C4
0
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CC(=O)OCC1=C(C)CC(C(COC(C)=O)C2CCC3C4CC5OC56CC=CC(=O)C6(C)C4CCC23C)OC1=O
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O=C(NC(=O)c1c(Cl)nc2sccn12)Nc1ccc(Cl)cc1
0
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C=C(C)C1=NC(C)(C)CC1=C(C)C
0
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CC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
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CCOC(=O)C=CCC(C)(C)COC(C)=O
0
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CC(C)(C)C1=NC(=S)SC2=NC(=O)C3(NN21)c1ccccc1-c1ccccc13
0
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COC(=O)c1ccc2c(c1)CC1(C2)Cc2ccccc2C1=O
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CC(=O)Nc1ccc(C2SCc3nc4ccccc4n32)cc1
0
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CC1CC(=O)CC2CCC3C4CCC(OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)C4(C)CCC3C12C
0
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CC(=C(C)c1cc[n+](C)cc1)c1cc[n+](C)cc1.[I-]
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CN1NC2(CCCCC2)ON=C1c1ccccc1
0
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Cc1cc(Cl)ccc1NC(=O)C(Cl)=C(Cl)C(=O)O
0
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O=C(NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O)C(=O)NN=Cc1cc(S(=O)(=O)O)c2cccnc2c1O.[NaH]
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O=C1NCCN1c1ncc([N+](=O)[O-])s1
0
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NCCSS(=O)(=O)CCN
0
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CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
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CCN(CC)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
0
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NC(=O)C(NC=O)c1ccccc1
0
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O=C1c2cc(Cl)ccc2-n2cnnc2C2CSCN12
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CCOP1(=O)C=C(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)O1
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O=C1OC(C(Cl)(Cl)Cl)N2CCCC12
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COc1ccc(C2=Nc3ccccc3NC(=O)C2)cc1
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