SMILES
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int64
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input_ids
sequencelengths
512
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sequencelengths
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CCC(=C(C#N)c1ccc(Cl)cc1)c1ccc(OCCN(CC)CC)cc1
0
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N=C1SCc2c1sc1ccccc21
0
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CCc1cc2c(O)nc(-c3cccnc3)nc2s1
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S=c1[nH]nc(COc2ccc(Cl)cc2)o1
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O=C1c2ccccc2C(=O)C12CCc1ccccc12
0
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CC1CCCCC1=NNS(=O)(=O)c1ccc(N)cc1
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COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)C(O)(c3ccc(Cl)cc3)C2)cc1
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COc1cc2c[n+]3ccc4cc(OC)c(OC)cc4c3cc2cc1O
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COc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1
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CC12CCC3(CC1C(=O)CCC2OCc1ccccc1)OCCO3
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N#CC(c1ccccc1)N(CCc1ccccc1)C(=O)c1ccc(C(=O)N(CCc2ccccc2)C(C#N)c2ccccc2)cc1
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N#C[IH2]1OC(=O)c2ccccc21
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CC(Cn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21)N(C)C
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Cc1nc2cc(F)c(F)cc2nc1O
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Cc1ccc(Nc2nc(C)c(C(C=Cc3ccc4c(c3)OCO4)=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)c([N+](=O)[O-])c1
0
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CCCCCN(CCCCC)c1ccc(C=Cc2ccnc3ccccc23)cc1
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O=C(O)CCCc1cc2c(s1)-c1cccc3cccc-2c13
0
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CCOC(=O)C(N)CSC(=O)NC
0
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C[N+]12CCCCC1C(CN1C(=O)Cc3c4ccccc4c(c4ccccc34)CC1=O)CCC2.[I-]
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CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)P1(=O)c1ccccc1
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Cc1cc(C#N)c(Nc2ccc(F)cc2[N+](=O)[O-])s1
0
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O=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1
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Cc1nc(NC(C)(CO)CO)nc2c1C(=O)Nc1ccccc1N2
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CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
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COc1cccc2c1C1(O)C2CCCCCCCCCC12OCCCO2
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C=CS(=O)(=O)O
0
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Cc1ccc2c(c1)[nH]c(=S)n2C=C(C(N)=O)C(N)=O
0
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COC(=O)NC(Nc1ccc(C)cc1)(C(F)(F)F)C(F)(F)F
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CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2O)cc1
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COC(=O)NN=C1C(C)(C)C(=O)C1(C)C
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Cc1cc(C)c(C2=NOC(c3ccccc3)(c3cc(=O)n(-c4ccccc4)s3)O2)c(C)c1
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CN(C)CCC(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1.Cl
0
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COC(=O)C1CN(C(=O)CCc2ccccc2)C(=O)N1C(=O)OCc1ccccc1
0
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CCOP(=O)(OCC)OC(C)=CC(=O)OC
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O=C(Nc1ccccc1S)c1ccccc1
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O=C1OCC2C1C1c3ccccc3C(O)c3ccccc3C21
0
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Cc1c2ccccc2n[c-](CCl)[n+]1=O
0
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COc1c(C(=O)O)oc2c(OC)cccc12
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Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(C)c1
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COC(=O)C1C=CCON2CCc3c(n(C)c4ccccc34)C12
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COC(=O)C1(C)CCCC2(C)C1CCC13OCC(CC21)C1(C(C)C)OC31
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Cc1cccc(C)c1NC(=O)C(=O)C(c1ccccc1Cl)S(=O)(=O)Cc1ccccc1Cl
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O=C(O)CCC1CCc2cccc3oc(C(=O)O)c1c23
0
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Cc1n[nH]c(=O)n1Nc1ccccc1
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O=C(Cn1ccnc1[N+](=O)[O-])NCCO
0
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O=C1OC2C=CC1C1(CCOC1=O)C2
0
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OC(c1cccnc1)C(F)(F)c1nc2ccccc2o1
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Nc1nnc2ccc(Cl)cc2[n+]1[O-]
0
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Nc1c(N=O)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1
0
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Nc1c(Cl)cc(C=C2C=Cc3ccccc32)cc1Cl
0
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NP(N)(=O)NC(=O)c1ccc(F)cc1
0
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CC1C(=O)N(c2ccccc2)NC12CCCc1ccccc12
0
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CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
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c1ccc(C2N3CCCCC3C3c4[nH]c5ccccc5c4CCN32)cc1
0
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Nc1ccc2nc3ccc(O)cc3nc2c1.[Na]S[Na]
0
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S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccccc2Cl)N1c1ccc(Cl)cc1
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O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3S(=O)(=O)O)c(O)c12)c1ccccc1.[NaH]
0
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O=C(O)CCSC(=O)Nc1ccccc1
0
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Brc1cccc(C2SCc3nc4ccccc4n32)c1
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COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCCC5)C3)CCCC2
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COc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1
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O=C1CNc2cc(N3CCCCC3)ccc2N1
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CC(=O)NC(CS[Ag])C(=O)O.O=[N+]([O-])O
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C=CCC1(C(C)Cc2ccc(OC)c(OC)c2)CC(OC)C=CC1=O
1
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CC(=NNC(N)=S)c1ccc(C(C)=NNC(N)=S)cc1
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COc1ccc(SCc2cc(OC)ccc2OC)cc1
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COc1ccc(C=C2CCCC(CN(C)C)C2=O)cc1.Cl
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O=[N+]([O-])c1cnc(C=[N+]([O-])CCO)n1CCO
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CCc1cc(CCC(=O)Nc2c(C)cccc2C)n[nH]1
0
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O=C(O)c1cc(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
0
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O=c1oc2ccccc2c(O)c1C(c1ccco1)c1c(O)c2ccccc2oc1=O
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COc1cc(OC)c(C(=O)c2cccs2)cc1N
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O=C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C=C1OC(=O)c1ccccc1
0
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C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(=O)OC(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
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Cc1ccc(C=Nn2c(Cc3ccccc3)n[nH]c2=O)cc1
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C=C1C(OC(=O)C(O)C(c2ccccc2)N(C)C)CC(OC(C)=O)C2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(OC(C)=O)CC(C(OC(C)=O)C12)C3(C)C
0
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CCOC(=O)C12C3C=CC(CC3)C1(C(=O)c1ccccc1)C(=O)C(=O)N2c1ccccc1
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O=C1NC2(CCCCC2)C2CCCCC(O)C12
0
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COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1
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c1ccc(N2CCN(c3ccccn3)CC2)nc1
0
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CCN(C(=O)NC(C(=O)NC(C)C(=O)OC)C(C)C)c1ccccc1
0
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O=[N+]([O-])c1ccc(Cl)cc1NN=Cc1cccs1
0
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NC(=O)ON=Cc1ccccn1
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Oc1ccc2ccccc2c1CN1CCOCC1
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CCOC(=O)C(NC(=O)c1ccccc1)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F
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OCC1CCC(n2nnc3c(O)nncc32)O1
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Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C(=CC#N)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
0
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OCC1C2C=CC(O2)C1CO
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