smiles stringlengths 6 466 | predicted_smiles stringlengths 0 128 | smiles_image imagewidth (px) 200 200 |
|---|---|---|
COC(=N)c1nc2ccc3ncnc(Nc4cc(Br)c5c(c4)OCO5)c3c2s1 | BrBr.CO.ClCCl.N#N | |
COc1cccc(-c2cc([N+](=O)[O-])ccc2C)c1 | CCOC(C)=O.CO.O.[Cl-].[Fe].[NH4+] | |
COC(=O)C1CCN(S(=O)(=O)N(C)C[C@@H]2COCCO2)CC1 | C1CCOC1.CC(C)OC(C)C.O.[Li+].[OH-] | |
O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1nccs1 | BrBr.CC(C)(C)[O-].CN(C)C=O.Clc1cccc2cccc(P(c3ccccc3)c3ccccc3)c12.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C | |
CCc1nn(C[C@@H](C)COC(=O)c2cccc(F)c2OC)c2c1C(=O)NCC1(CCOCC1)C2 | CC(C)n1nc(C[C@@H](C)COC(=O)c2cccc(F)c2OC)c2c1C(=O)NCC1(CCOCC1)C2 | |
COCCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(C)cc3Br)cc2oc1=O | CCOC(C)=O.CS(C)=O.O=C([O-])[O-].[K+].[K+] | |
FC(CI)CCC(F)(F)F | CCOC(C)=O.CN(C)C=O.O.[H-].[Na+] | |
COc1ccc(C#N)cc1-c1ccc(N)nc1C | CCO.CS(C)=O.Cl.[Na+].[OH-] | |
COC(=O)CC1(NS(=O)(=O)c2ccnn2C)CCOCC1 | C1CCOC1.CC(C)O.O.[Li+].[OH-] | |
COC(=O)c1coc(S(=O)(=O)NC(=O)c2nnn(C(C)(C)C)n2)c1 | COC(=O)c1coc(S(N)(=O)=O)c1.O=C([O-])O.[Na+] | |
Cc1n[nH]cc1C(=O)NC[C@H](C)N(C)c1nccnc1-c1nn[nH]n1 | C[C@H](CN)N(C)c1nccnc1-c1nn[nH]n1 | |
COC(=O)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C1CCCCC1 | C1CCOC1.CCN(CC)CC.COC(=O)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C1CCCCC1 | |
CC[C@@H](CNC(=O)c1cn(C)nn1)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 | CC[C@H](CNC(=O)c1cn(C)nn1)NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 | |
Clc1cccn2c(I)cnc12 | CC(=O)[O-].CC(=O)[O-].CC(C)(C)[O-].CCOC(C)=O.Cc1ccccc1.[K+].[P+2] | |
COCCC(=O)N1CCO[C@@H](CNC(=O)c2n[nH]cc2F)C1 | COCCC(=O)O.CS(C)=O.O | |
CCSc1nnc(COc2ccc(C)cc2)o1 | CCOC(C)=O.CS(C)=O.O.[Cl-].[Na+] | |
CC(O)(COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F | CC(C)(COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F | |
Cc1cc(C)c2ccc(C)c(Br)c2n1 | CC(C)(C)[O-].Cc1ccccc1.[Na+] | |
O=S(=O)(Nc1ccc2c(OCc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cccc2c1)C(F)(F)F | C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.CS(C)=O.O | |
CCCCS(=O)(=O)Nc1ccc(F)cc1O | CCCCS(=O)(=O)Nc1ccc(F)cc1OCC | |
COc1ccccc1CC(F)CO | C1CCOC1.[H-].[Na+] | |
CC(Nc1nc(C(C)(C)C)ns1)C1CCCC1 | CC(C)(C)OC(=O)Nc1nc(C(C)(C)C)ns1 | |
C#CCN1CCC[C@H]1C(=O)NC1CN(C(=O)c2cnnc(C)c2)C1 | C#CCN1CCC[C@H]1C(=O)NC1CNC1.Cc1cc(C(=O)O)nnc1.Cl | |
COc1cc(-c2cc(=O)c3ccccc3o2)ccc1OCCOCCN(CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC)C(=O)OC(C)(C)C | C1CCOC1.CCOC(C)=O.CO.O=C([O-])[O-].[K+].[K+] | |
CC(C)NS(=O)(=O)NCCNC(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1 | CCN(CC)CC.CCOC(C)=O.CO.ClCCl.O=C([O-])O.[Na+] | |
CCC(=O)N1c2ccccc2[C@@H](N(C(C)=O)c2ccccc2)C[C@H]1C | CCN(C(C)C)C(C)C.CS(C)=O.O | |
COc1cc(NC(=O)NC(C)c2ccc(C)nc2)cc(OC)c1OC | COc1cc(NC(=O)Nc2ccc(C)cn2)cc(OC)c1OC | |
COc1ccc(CC(NC(=O)C(C)NC(=O)C2CCCC2)C(=O)NC(CC2CCCC2)C(=O)C2(C)CO2)cc1 | C1CCOC1.CC(C)OC(C)C.CCOC(C)=O.CO.Cc1ccc(S(=O)(=O)O)cc1.O | |
CCOC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 | C1CCOC1.CCOC(C)=O.O.[Li+].[OH-] | |
COC(=O)CNC(=O)c1cccc(-c2nn[n-]n2)c1 | COC(=O)CNC(=O)c1cccc(-c2nn[nH]n2)c1.[Na+] | |
COc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 | C1CCOC1.CCCCCC.CCOC(C)=O.CO.Cl.O.O=C([O-])O.[Na+] | |
Cc1ccccc1OC(C)CNC(=O)NCc1ccccc1CO | CO.Cc1ccccc1.ClCCl.O=C([O-])O.[Na+] | |
CN1C(=O)CC[C@@H]1C(=O)NC1(C)CCN(C(=O)c2nnn(C)n2)CC1 | C1COCCO1.CCOC(C)=O.CO.ClCCl.O=C([O-])O.[Na+] | |
Cc1sccc1-c1cncnc1Br | Brc1ncncc1-c1cccs1.CC(C)(C)[O-].[Na+] | |
CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(C)nn2CCC#N | CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(C)nn2CCCN1CCN(C)CC1.CS(C)=O.Cl.O | |
CC(C)(C)OC(=O)N1CCC(C=Cc2ccc3c(c2)COC3=O)CC1 | C1CCOC1.CCOC(C)=O.O.O=C([O-])[O-].[K+].[K+] | |
CNC(=O)CN1CCO[C@@H](CNC(=O)c2n[nH]cc2C(F)(F)F)C1 | CC(C)c1c(C(F)(F)F)ccn1CC(=O)N1CCOC[C@@H]1CN.CCOC(C)=O.CO.Cl | |
OCC[C@@H](NCC1CC1)C(F)(F)F | CCOC(C)=O.CO.[P] | |
O=C(NC[C@@H](O)CNc1nc(Cl)c(-c2nn[nH]n2)s1)c1ncccn1 | CCO.CCOC(C)=O.CO.ClCCl.N.O.O=C([O-])O.[Na+] | |
C#CCN(C(=O)C(=O)N1C[C@@H](C)O[C@@H](CO)C1)C(C)C | C#CCN(C(=O)C(=O)N1C[C@@H](C)O[C@@H](CO)C1)C(C)C.CCN(CC)CC.CCOC(C)=O.CS(C)=O | |
CCOC(=O)[C@@H]1CCC(=O)CC1(C)C | CCOC(C)=O.CO.O.[BH4-].[Na+] | |
C[Si]1(C)c2c(F)c(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21 | CN(C)C=O.O.O=C([O-])[O-].[K+].[K+] | |
CN(C(=O)c1ccn(C)c(=O)c1)[C@@H]1CCN(c2nccnc2-c2nn[nH]n2)C1 | CCN(C(C)C)C(C)C.CS(C)=O.Cl.O | |
CCOC(=O)N1CCN(S(=O)(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)CC1 | CC#N.C[Si](C)(C)I.O.O=C([O-])[O-].[K+].[K+] | |
O=C(NCCSCc1ccccc1Cl)c1ccc(OCc2ccccc2Cl)cc1 | CCCCCC.CCOC(C)=O.CO.Cc1ccc(S(=O)(=O)O)cc1.O | |
CO[C@]1(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)CCS(=O)(=O)C1 | CO[C@]1(C(=O)Nc2c(C#N)c(=O)n(C3CCOCC3)n2C)CCS(=O)(=O)C1 | |
O=C(NCC1(N2CCOCC2)CC1)C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 | CC(C)O.CCOC(C)=O.CO.ClCCl.O=C([O-])O.[Na+] | |
CS(=O)(=O)NCCNC(=O)c1ccccc1C(F)(F)F | CCN(C(C)C)C(C)C.CS(C)=O.O | |
CCOCCOc1ccccc1C(=O)NC(C)CCc1ccc(OC(C)C)cc1 | CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.[I-] | |
CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)C1=O | C1COCCO1.CC(C)(C)[O-].CCOC(C)=O.Cl.ClCCl.O.[K+] | |
COC(C)(C)CC(=O)N(C)C[C@H](O)CN1CCOCC1 | CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.[Na+] | |
CC1CC(C)OC2(C1)C(=O)N(Cc1ccccc1C(F)(F)F)c1ccccc12 | CC(C)[O-].CCOC(C)=O.CS(C)=O.[K+] | |
CSCC(=O)Cc1ccc(F)cc1F | CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.[Na+] | |
O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1cc(Br)ccc1Br | BrBr.CC(=O)O.CCN(CC)CC.ClCCl | |
C#CCC(O)(CC)c1ccc(Cl)cc1 | C#CCC(O)(CC)c1ccc(Cl)cc1.C#CCC(O)(CC)c1ccc(Cl)cc1.C#CCC(O)(CC)c1ccc(Cl)cc1.C#CCC(O)(CC)c1ccc(Cl)cc1 | |
CC(C)(C)OC(=O)NCC(C)(C)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 | CC(C)(C)OC(=O)NCC(C)(C)C(=O)N1CCNCC1.CCOC(C)=O | |
CCCCOC(CC)OC(C)C | CCCCO | |
Cc1ccc(C(C)C)cc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1 | C1CCOC1.CC(C)(C)c1cc(C(C)(C)C)c(OCC(=O)N2CCNCC2)c(C(C)(C)C)c1.O=C([O-])[O-].[K+].[K+] | |
COC(=O)[C@]1(C)CN(C(=O)[C@H]2COCCN2C(C)=O)C[C@@H]1C | C1CCOC1.CC(C)O.O.[Li+].[OH-] | |
CCOC(=O)C[C@H]1CCOCCO1 | C1CCOCC1.CCOC(C)=O.CO.O.[Li+].[OH-] | |
Cc1cc2cccc(C)c2cc1C | CC(=O)[O-].CC(=O)[O-].CC(C)(C)[O-].CCCCCC.CCCCCC.CCOC(C)=O.Cc1ccccc1.[Na+].[P+2] | |
CC(C)CNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | C1CCOC1.CC(C)CNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | |
CN(C(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)C1CC1 | CS(C)=O.O | |
O=S(Cc1ccccc1C=Cc1ccccc1)Cc1ccccc1C=Cc1ccccc1 | C1CCOC1.CCCCCC.CCOC(C)=O.Cc1ccccc1.O.[Li]CCCC | |
O=Cc1nnc([C@@H]2CCOC2)[nH]1 | CC(=O)O.CC(C)[C@H](NC(=O)c1nnc([C@@H]2CCOC2)[nH]1)C(=O)O | |
COCCOCCOCCS(=O)(=O)N1CCCC[C@H](S(C)(=O)=O)C1 | CC#N.CCCC[N+](CCCC)(CCCC)CCCC.O.[Br-].[Na+].[OH-] | |
CC(C)C(C)N1CCC(=O)NC(C2CC2)C1=O | CCN(C(C)C)C(C)C.CS(C)=O.O | |
CC(O)C#Cc1ccccc1Cl | CC(C)NC(C)C.CCOC(C)=O.ClCCl.O=C([O-])O.[Na+] | |
CC(C)NC(=O)C(=O)N1CCN(C(=O)C(=O)N[C@@H]2CCCc3occc32)CC1 | CCN(C(C)C)C(C)C.CS(C)=O.O | |
Cc1ccc(S(=O)(=O)N2CC3CCCCC3C(C)C2c2cn(Cc3ccccc3)c3ncccc23)cc1 | C1CCOC1.CCCCP(CCCC)CCCC.CCOC(C)=O.Cn1cc(C2CCCCC2CNC(=O)Cc2ccccc2)c2cccnc21 | |
CCCOCCOc1ncncc1I | CCOCCO.Cl.O.O=C([O-])[O-].[K+].[K+] | |
C[C@@H]1[C@@H](NC(=O)[C@@H]2CCNC(=O)C2)CCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 | CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O | |
CC(C)C(=O)N(C)CC(=O)NC[C@@H]1CN(C(=O)C#CC2CC2)CCO1 | C1CCOC1.CCN(C(C)C)C(C)C.CS(C)=O.O | |
COC(=O)COc1ccc2ccc(OCCCOCCCBr)c(C(C)=O)c2c1 | Br.CC(C)=O.O=C([O-])[O-].[K+].[K+] | |
CCS(=O)(=O)N[C@@H](CCSC)C(=O)NCc1ccnc(-c2nn[nH]n2)c1 | CS(=O)(=O)N[C@@H](CCSC)C(=O)NCc1ccnc(-c2nn[nH]n2)c1 | |
CC(C)c1ccc(OCc2nnc(SCc3ccccc3F)n2C)cc1 | C1CCOC1.CC(C)c1ccc(OCc2nnc(SCc3ccccc3F)n2C)cc1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.[F-] | |
CCOc1nc(C)ccc1C(=O)N1CCCCCO1 | CCO | |
CC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 | CCN(C(C)C)C(C)C.CS(C)=O.O | |
CN1C(=O)C2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1 | CN(C)C=O.O=C([O-])[O-].[K+].[K+] | |
CC(=O)NCC1(O)CN(Cc2nncn2-c2ccccc2)C1 | CC(C)O.CCOC(C)=O.CO.ClCCl.N#N.[Na+].[OH-] | |
CCOc1ccccc1C(O)c1ccc(Br)cc1Cl | CC(C)(C)[O-].CCOC(C)=O.Cc1ccccc1.[K+] | |
CCC(C)OC(=O)c1cc(F)cc(C(=O)[O-])c1OCc1ccccc1 | C1CCOC1.CCOC(C)=O.CN(C)C=O.O.O=C([O-])[O-].[K+].[K+] | |
CCOCC(=O)Nc1ccc2c(c1)OC(C)(C)O2 | CCOC(C)=O.CO.Cl | |
COc1cc(N(C)c2nc(C)c(C)c(C)n2)cc(C)c1OC | CO.Cc1ccc(S(=O)(=O)O)cc1.O | |
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)NC3COC(C)(C)OC3)CC2)C1 | C1COCCO1.CCN(C(C)C)C(C)C.Cl | |
CCO[C@H](C)C(=O)N[C@H]1CCN(C(=O)Cn2ncnn2)C1 | CCO[C@H](C)C(=O)N[C@H]1CCN(CCn2ncnn2)C1.Cc1ccc(S(=O)(=O)O)cc1 | |
Fc1ccc(COc2cncc(Br)c2)c(Cl)c1 | Brc1cncc(OCc2ccc(F)cc2Cl)c1.CC(C)(C)[O-].[K+] | |
CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC(=O)I)c1 | ClCCl.O=C([O-])O.[Na+] | |
CCCC1(C)C(=O)OC1C | CCCC1(C)C(=O)OC1C.CCCC1(C)C(=O)OC1C | |
COc1ccc(-c2ccc3cc(C=O)ccc3c2)cc1C(C)(C)C | C1CCOC1.CCCCCC.CCOC(C)=O.CO.[BH4-].[Na+] | |
COc1cccc(CNc2nc3cc(-c4cnn(Cc5ccccc5)c4)sc3c(=O)n2C)c1 | COc1cccc(CNc2nc3cc(-c4cn(Cc5ccccc5)nc4)sc3c(=O)n2C)c1 | |
CCC(C)C(=O)N1CCC(Oc2ccc(NC(=O)C3CN(c4cccnn4)C3)cc2)CC1 | CC(C)C(=O)N1CCC(Oc2ccc(NC(=O)C3CN(c4cccnn4)C3)cc2)CC1 | |
C#CCNC(=O)CCN1CCN(S(=O)(=O)C2CC2)CC1 | C#CCN1CCN(S(=O)(=O)C2CC2)CC1 | |
COc1cccc(C#N)c1NCCNC(=O)OC(C)(C)C | CCOC(C)=O.CO.Cl.O.[Na+].[OH-] | |
CC(C)OC(=O)C1(C)CCCCC1 | CCOC(C)=O.CN(C)C=O.O.[H-].[Na+] | |
C#CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc(OCCOCCOCCOC)n4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1 | C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.C[Si](C)(C)[N-][Si](C)(C)C.[Li+] | |
CC(C)(F)C(=O)N1CCCCO1 | C1CCOC1.CCOC(C)=O.O.[Li]CCCC | |
CCc1noc(C)c1C(=O)N1CCC2(C)CC(OC)CCC12 | CCCCO.CCOC(C)=O.CS(C)=O.O=C([O-])[O-].[K+].[K+] | |
COCCCn1c(CN2C(=O)/C(=N/OCCCC#N)c3ccccc32)nc2ccccc21 | CCOC(C)=O.CO.Cc1ccc(S(=O)(=O)O)cc1.O | |
CN(Cc1ccccc1F)C(=O)Cc1c(F)cccc1Cl | CN(C)C=O.O.O=C([O-])[O-].[K+].[K+] |
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