SMILES
stringlengths
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int64
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CCCCN(C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4
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CC1(C)OC(=O)C(C)(C)OC1=O
0
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COc1c(-c2ccccc2)nc2ccc(Oc3ccccc3)nn12
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CCn1c(=O)c2c3ccc(OC)cc3[nH]c2c2ccc(OC)cc21
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CN(C)CC1CCCC(=Cc2ccc(Cl)c(Cl)c2)C1=O.Cl
0
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CC1(C)OCN(c2ccc(S(N)(=O)=O)cc2)Cn2c1nc1ccccc12
0
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Cc1cc(C)c(S(=O)(=O)N(CCCCCCN)OCCCN)c(C)c1.Cl
0
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COC(=O)Nc1cn2c(n1)sc1ccccc12
0
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CC(C(=O)O)c1cnn(-c2ccccc2)c1-n1cccc1
0
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COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(=O)c1ccc(N=[N+]=[N-])cc1)CC2
0
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CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Cl)P(=O)(c1ccccc1)c1ccccc1
0
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C[B-]1(C)n2ccc[n+]2[B-](C)(C)n2ccc[n+]21
0
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CCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCC)c4c3O)c(O)c12
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CCCCOCCOC(=O)C1C(C=C(C)C)C1(C)C
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COC12CC3CCC(C(C)c4ccc5c(c41)CC1C5CC(O)C4CC(O)CCC41C)N2C3
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COc1cc2c(c3oc(=O)cc(C)c13)C(=O)C(C)C(C)O2
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CCCCCCCCCCNCCSSCCNC(C)=O
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O=C1CCCCCN1c1ccccn1
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CC(=O)OCC1OC(n2c(-c3ccccc3)c(C)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
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O=C(O)CN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
0
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Cc1ccc2c(c1)C(=O)C1(C2)Cc2cccc(C)c2C1=O
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NNC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NN
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CC(=O)OCCCOCn1cc(C)c(=O)[nH]c1=O
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N#Cc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
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Cc1ccc(Nc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1
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Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)NC(=N)N)cc5)cccc34)cc2)no1
1
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N=c1[nH]c2c3nc(Nc4ccccc4)sc3nc(=O)n2c2sc(Nc3ccccc3)nc12
0
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CCSC1=NC(=Cc2ccco2)C(Cl)=N1
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O=C(C=Cc1cccc(O)c1)C=Cc1cccc(O)c1
1
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COc1ccc(-c2nc3ccccc3s2)cc1S(=O)(=O)O
0
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COc1cc2c(cc1OC)C1C=NC(C(=O)O)(C2)c2ccccc21
0
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CC(C)(C)C1CCC2(CC1)CCN(CCCN1CCOCC1)CC2
0
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O=C(Cc1ccccc1)c1ccc2[nH]c(=O)oc2c1
0
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N#Cc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)cc1
0
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O=C(O)c1c2c(nc3ccccc13)-c1ccccc1C1(CCCC1)C2
0
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N#CNC1=NC(Cc2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12
0
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CC(C)OC1=C(CC2(C)OCCO2)C(=O)C12OCCO2
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Cc1ccc(N=C2C(c3ccccc3)=C(SC3=C(c4ccccc4)C(=Nc4ccc(C)cc4)c4ccccc43)c3ccccc32)cc1
0
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COc1ccc2c(O)c(Cc3ccc(OC)c(OC)c3)c(=O)oc2c1
0
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C=C(CCC=CCO)[Si](C)(C)C
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CC1=CC(O)(c2ccccn2)P(=O)(c2ccccc2)C=C1C
0
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CC1CC(=O)C2CC(CO)=CCCC2C1(C)CCC(=CCO)CO
0
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CCC(=O)n1c(=O)n(-c2ccc([N+](=O)[O-])cc2)c(=O)n1C(=O)CC
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CN1CCC(OC(=O)C(O)(c2ccccc2)c2ccns2)CC1
0
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CN(C)CCC[n+]1nc2cccc3cccc([nH]1)c32.[Cl-]
0
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C1=C(C2CCCC3C4CC(CN23)C2CCCCN2C4)CCC2C3CC(CN12)C1CCCCN1C3
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COC(=O)CCC(C)C1CCC2C3CCC4CC(CO)CCC4(C)C3CCC12C
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O=C1CSC(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1Cl
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Cc1cc(O)nc(NN2C(Cl)C(=O)C2c2ccc([N+](=O)[O-])cc2)n1
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C=CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC=C)cc1
0
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O=C(CCc1ccc(O)cc1)NCCc1cccc(O)c1
1
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CC(=O)NC(=N)NC#N
0
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CC(C)N(C(=O)C12C3C4C5C3C1(C#N)C5C42)C(C)C
0
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O=c1cc(-c2ccccc2)oc2c1ccc1nc3ccccc3c(O)c12
0
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S=C(Nc1ccc(Br)cn1)NC12CC3CC(CC(C3)C1)C2
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CC1(C)OC2OC3COP(=O)(N(CCCl)CCCl)OC3C2O1
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C#CC1(O)CCC2C3CCC4=CC(=NOC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CCC4C3CCC21C
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O=C(N=C1[Se]C(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc(Cl)cc1)c1ccccc1
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CC(C)(C)OC(=O)NC1C(=O)N2CCCOC12
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CCOC(=O)CC1(C(=O)OCC)c2[nH]c3ccccc3c2CCN1Cc1ccccc1
0
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CSc1nc2c(c(N(C)C)n1)C=Nn1c(nc3ccccc31)S2
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O=C1NC(Cc2ccc(O)c(O)c2)C(=O)N2CCCC12
0
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[O-][n+]1c2ccccc2[n+]([O-])c2c3ccccc3[nH]c21
0
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COc1ccc(-c2c(-c3ccccc3)c(C)nc3nc(S)nc(S)c23)cc1OC
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CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
0
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COc1ccc2c(O)c(C)c(=O)n(C)c2c1
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OCc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)o1
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CC(=O)c1ccc2c3c(ccc([N+](=O)[O-])c13)C(=O)OC2=O
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C=CNC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1
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CC(=O)Nc1ccc(C(=O)N2N=C(C)C(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1
0
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C=CCc1ccccc1N(C(=O)c1ccccc1)C(C(=O)OCC)c1ccccc1
0
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CN1CCN(C(N)=C(C#N)C(=O)Nc2ccc(Cl)cc2)CC1
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Cc1cc(S(=O)(=O)N=C(NN)NCC(=O)NN)c(S)cc1Cl
0
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O=c1c2nc(-c3ccccc3)oc2n(-c2ccccc2)c(=O)n1-c1ccccc1
0
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COC(=O)c1cc(C(=CC=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
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CCOC(=O)C1Nc2ccccc2C2OCCC12
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COC(=O)NN=C(C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O
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[N-]=[N+]=NCCOCn1ccc(=O)[nH]c1=O
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COC(=O)c1ccc(N=NN(C)COc2ccc(C#N)cc2)cc1
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N#Cc1ccc(Oc2cccc(N)c2)cc1C#N
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O=S(=O)(C=CC=CS(=O)(=O)c1ccccc1)c1ccccc1
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O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)cc(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
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OCC(O)C1O[Sb](O)(O)(O)OC1C(O)CO
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CC#CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
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COc1cc2c(cc1OC)C(C1C(=O)CC(C)(C)CC1=O)NCC2
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Nc1nc(CC2(O)CCCCC2)cc(-c2ccccc2)n1
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Cc1nn(C(=O)CC(=O)Nc2ccccc2)c(C)c1N=Nc1ccccc1F
0
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CN1C(=O)C(O)(CC(=O)c2ccccc2)c2ccccc21
0
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Nc1ccc2c(c1)oc1c(F)c(F)cc3c(=O)c(C(=O)O)cn2c13
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NNC(=O)CC(=O)Nc1ccc(C(=O)O)cc1
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O=C1NC(=O)C(=Cc2ccc(S(=O)(=O)NN=Cc3ccc(Cl)cc3)cc2)N1
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O=C1CCCn2c(nc3ccccc32)N1
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COCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
1
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CCOc1ccc(N=Cc2cc(OC)c(OC)c(OC)c2)cc1
0
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O=c1ccc2c(ccc3ncccc32)o1
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CCOC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)OCC
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Cc1ccc([N+](=O)[O-])cc1NC1=NCCO1
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