smiles
stringlengths 3
806
| canonical_smiles
stringlengths 3
806
|
|---|---|
O=Cc1csc2c(CBr)c(Cl)ccc12 | O=Cc1csc2c(CBr)c(Cl)ccc12 |
CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 | CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 |
CCC(C)C(C(=O)NOCC(F)(F)F)c1ccccc1 | CCC(C)C(C(=O)NOCC(F)(F)F)c1ccccc1 |
COc1ccc2c(c1)nc(N)n2CC1CN(C)CC[NH+]1C | COc1ccc2c(c1)nc(N)n2CC1CN(C)CC[NH+]1C |
COC(=O)c1ccc2c(c1)CCC(c1ccc(C)cc1)=C2 | COC(=O)c1ccc2c(c1)CCC(c1ccc(C)cc1)=C2 |
CCN(c1ccc(OCC(=O)Nc2ccccc2C(=O)OC)cc1)S(C)(=O)=O | S(=O)(C)(N(CC)c1ccc(cc1)OCC(=O)Nc1ccccc1C(OC)=O)=O |
CCCCCCCCCCCCCCCC(=O)NCCC[NH+](C)CCC[NH3+] | CCCCCCCCCCCCCCCC(=O)NCCC[NH+](C)CCC[NH3+] |
COc1ccccc1C(=O)OCC(=O)Nc1cc(F)ccc1Cl | COc1ccccc1C(=O)OCC(=O)Nc1cc(F)ccc1Cl |
CC(C)Cc1ccc(C#N)c(SCC(=O)c2ccc(c3ccc(C(=O)CSc4nc(CC(C)C)ccc4C#N)cc3)cc2)n1 | n1c(ccc(C#N)c1SCC(c1ccc(cc1)-c1ccc(cc1)C(=O)CSc1c(ccc(CC(C)C)n1)C#N)=O)CC(C)C |
Cc1ccc(Cn2nc(C)c(C=CC(=O)c3ccc4c(c3)OCO4)c2C)cc1 | Cc1ccc(Cn2nc(C)c(C=CC(=O)c3ccc4c(c3)OCO4)c2C)cc1 |
CC1CCN(C(=O)c2csc(c3cccc(Cl)c3)n2)CC1O | CC1CCN(C(=O)c2csc(-c3cccc(Cl)c3)n2)CC1O |
CC([NH3+])(c1cccc(Cl)c1)c1ccc(F)c(F)c1 | c1(C([NH3+])(C)c2cc(Cl)ccc2)cc(F)c(cc1)F |
CSc1ccc(Cc2n[nH]c(=S)n2N=Cc2ccc(F)cc2)cc1 | CSc1ccc(Cc2n[nH]c(=S)n2N=Cc2ccc(F)cc2)cc1 |
COC(=O)c1cccnc1NCc1ccc(C#N)nc1 | COC(=O)c1cccnc1NCc1ccc(C#N)nc1 |
N#Cc1ccc(C(=N)[Se])cc1 | N#Cc1ccc(C(=N)[Se])cc1 |
Nc1ccc(C(=O)CC2CCCC2)c(Cl)c1 | Nc1ccc(C(=O)CC2CCCC2)c(Cl)c1 |
CN1CCN(c2cc(N(C)Cc3nc4ccccc4n3C)ncn2)CC1=O | CN1CCN(c2cc(N(C)Cc3nc4ccccc4n3C)ncn2)CC1=O |
Cc1cc(F)ccc1CCNc1nc2cc(N)ccc2o1 | N(CCc1c(cc(F)cc1)C)c1nc2c(ccc(c2)N)o1 |
c1ccc(c2cc(c3ccccc3)cc(c3cc(c4cccc(n5c6ccccc6c6ncccc65)c4)cc(c4ccccn4)n3)c2)cc1 | c1(-c2cc(-c3cc(-c4cccc(-n5c6c(cccc6)c6ncccc65)c4)cc(-c4ncccc4)n3)cc(c2)-c2ccccc2)ccccc1 |
O=C([O-])CON=C1CC[NH+](Cc2ccc3c(c2)Nc2nccnc2S3)CC1 | O=C([O-])CON=C1CC[NH+](Cc2ccc3c(c2)Nc2nccnc2S3)CC1 |
Cn1c(C(=O)NCC(=O)NCc2ccncc2)cc2occc21 | Cn1c(C(=O)NCC(=O)NCc2ccncc2)cc2occc21 |
COc1ccc(n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C)c2)cc1 | COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C)c2)cc1 |
O=C(C[NH2+]CCOc1ccccc1)NCc1cccc(Cl)c1 | O=C(C[NH2+]CCOc1ccccc1)NCc1cccc(Cl)c1 |
O=C(Nc1nc2ccc3ncsc3c2s1)c1ccc(C(F)(F)F)cc1 | c1cc2ncsc2c2c1nc(s2)NC(=O)c1ccc(cc1)C(F)(F)F |
CC1C[NH+]=C(NCCCC[NH+](C)C(C)C)S1 | CC1C[NH+]=C(NCCCC[NH+](C)C(C)C)S1 |
COc1ccc(C)c2c1CCC2(O)CC[NH3+] | COc1ccc(C)c2c1CCC2(O)CC[NH3+] |
C=C(F)C(=O)N1CC(n2cc(c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 | FC(=C)C(N1CC(C1)n1c2ncnc(N)c2c(c1)-c1cc2c(c(cc(C)c2)OC)s1)=O |
Cc1cc2nc(C3CC3)n(Cc3ccc(C[NH3+])cc3)c2cc1C | Cc1cc2nc(C3CC3)n(Cc3ccc(C[NH3+])cc3)c2cc1C |
COCC[NH2+]Cc1cncn1CC1C[NH+](C)CCO1 | C(C1C[NH+](C)CCO1)n1c(cnc1)C[NH2+]CCOC |
CCCn1c(SCC(=O)Nc2cc(C)nn2C)nc2cc(Cl)ccc21 | CCCn1c(SCC(=O)Nc2cc(C)nn2C)nc2cc(Cl)ccc21 |
O=S(=O)(c1ccn[nH]1)N1CC(CO)C1 | O=S(=O)(c1ccn[nH]1)N1CC(CO)C1 |
[NH3+]C(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-] | [NH3+]C(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-] |
COc1ccc(c2c(C=O)cnn2C)cc1F | COc1ccc(-c2c(C=O)cnn2C)cc1F |
O=C(CC1CCC(F)(F)CC1)NCC(=O)N1CC[NH+](Cc2cc(Cl)cc(Cl)c2O)CC1 | O=C(CC1CCC(F)(F)CC1)NCC(=O)N1CC[NH+](Cc2cc(Cl)cc(Cl)c2O)CC1 |
NC(=O)c1ccn(c2ccc(N)cc2Br)n1 | NC(=O)c1ccn(-c2ccc(N)cc2Br)n1 |
O=C([O-])C1(O)CC=c2ccccc2=C1c1c(O)ccc2ccccc12 | O=C([O-])C1(O)CC=c2ccccc2=C1c1c(O)ccc2ccccc12 |
CCCCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1c1ccc(OC)cc1 | CCCCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 |
CC1=CCC(C(C)(O)C2CCC3(C)C4CCC5C(C)(C)OC(=O)C=CC56CC46CCC23C)OC1=O | CC1=CCC(C(C)(O)C2CCC3(C)C4CCC5C(C)(C)OC(=O)C=CC56CC46CCC23C)OC1=O |
CCNc1cncc(N2CCC(C)C2)c1 | CCNc1cncc(N2CCC(C)C2)c1 |
CC=CC(=CC(C)=O)c1ccccc1C | CC=CC(=CC(C)=O)c1ccccc1C |
CCOc1cccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(C)cc2)c1 | CCOc1cccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(C)cc2)c1 |
COc1ccccc1C(NC(=O)N1CC2CCCC2(C(=O)[O-])C1)c1ccccn1 | c1(c(OC)cccc1)C(NC(=O)N1CC2(CCCC2C1)C(=O)[O-])c1ccccn1 |
CC(C)(C)OC(=O)NCCCCC([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)C([NH3+])CCCCNC(=O)OC(C)(C)C)c2c1C(=O)c1ccccc1C2=O | N(c1ccc(NCCNC(C(CCCCNC(OC(C)(C)C)=O)[NH3+])=O)c2c1C(=O)c1ccccc1C2=O)CCNC(=O)C([NH3+])CCCCNC(OC(C)(C)C)=O |
C=C(I)CCC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(CC)c[nH+]c21 | C=C(I)CCC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(CC)c[nH+]c21 |
Cc1ccc(NS(=O)(=O)c2ccc(CC(=O)[O-])s2)c(Cl)c1 | Cc1ccc(NS(=O)(=O)c2ccc(CC(=O)[O-])s2)c(Cl)c1 |
Cc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 | Cc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 |
C[NH+](C)Cc1ccccc1c1cc(C(=O)[O-])on1 | C[NH+](C)Cc1ccccc1-c1cc(C(=O)[O-])on1 |
O=C(NCCOCC(F)F)c1ccc(Br)cc1C(F)(F)F | c1(c(cc(Br)cc1)C(F)(F)F)C(NCCOCC(F)F)=O |
CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCC(F)CC1)=Cc1ccccc1-3 | c1cc2c(C3CCCCC3)c3-c4ccccc4C=C(Cn3c2cc1C(NS(=O)(N(C)C)=O)=O)C(N1CCC(F)CC1)=O |
CC(Nc1cc(C(F)(F)F)nc(N)n1)c1ccccn1 | CC(Nc1cc(C(F)(F)F)nc(N)n1)c1ccccn1 |
O=C([O-])C1(NS(=O)(=O)C=Cc2ccccc2)CCCCC1 | O=C([O-])C1(NS(=O)(=O)C=Cc2ccccc2)CCCCC1 |
C=CC(=O)NC(CCCC)C(=O)[O-] | C=CC(=O)NC(CCCC)C(=O)[O-] |
CC[NH2+]Cc1c(=O)[nH]ncc1c1cc([N+](=O)[O-])ccc1OC | CC[NH2+]Cc1c(-c2cc([N+](=O)[O-])ccc2OC)cn[nH]c1=O |
CCOC(C[NH+]1CCCC(C(=O)OC)C1)OCC | CCOC(C[NH+]1CCCC(C(=O)OC)C1)OCC |
CN(C)C(=O)CCc1ccc(Nc2nccc(c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)c(CCC2CC2)n1 | C1(CNc2c1cc(-c1ccnc(Nc3c(CCC4CC4)nc(cc3)CCC(N(C)C)=O)n1)cc2C#N)(CO)C |
Cc1ccsc1c1nnc(CC(=O)NCc2cccs2)o1 | Cc1ccsc1-c1nnc(CC(=O)NCc2cccs2)o1 |
[O-]N(Br)I | [O-]N(Br)I |
NNc1nnc(Cl)cc1NCCO | NNc1nnc(Cl)cc1NCCO |
Cc1cc(C)cc(Nc2ccc(Nc3c(C)cccc3C)cc2)c1 | Cc1cc(C)cc(Nc2ccc(Nc3c(C)cccc3C)cc2)c1 |
CC(C)OC(F)(F)C(F)(F)C(F)(F)O[Si](Cl)(Cl)Cl | C(F)(O[Si](Cl)(Cl)Cl)(F)C(F)(C(F)(OC(C)C)F)F |
CSCCn1c(=NC(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc3c(cc21)OCO3 | CSCCn1c(=NC(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc3c(cc21)OCO3 |
CC[NH2+]Cc1cccc(COC2CCCC(C)C2)c1 | C1(CC(C)CCC1)OCc1cccc(C[NH2+]CC)c1 |
Cc1ccc2c(Nc3ncnc(Nc4cc(Cl)cc(Cl)c4)c3[N+](=O)[O-])cccc2n1 | Clc1cc(Cl)cc(c1)Nc1ncnc(c1[N+](=O)[O-])Nc1cccc2nc(C)ccc21 |
Cc1ccc(CC(=O)NC(C#N)c2ccc(F)cc2)cc1C | C(=O)(Cc1ccc(C)c(c1)C)NC(C#N)c1ccc(F)cc1 |
CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 | CCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 |
Cn1c(C2CCS(=O)(=O)C2)nn(C[NH+]2CCCC2c2ccc3c(c2)OCO3)c1=S | Cn1c(C2CCS(=O)(=O)C2)nn(C[NH+]2CCCC2c2ccc3c(c2)OCO3)c1=S |
CC(C)CCC(C)Nc1nc2c([N+](=O)[O-])cccc2o1 | CC(C)CCC(C)Nc1nc2c([N+](=O)[O-])cccc2o1 |
CCC(Cc1cn(C(C)=O)c2ccc(CCCc3ccccc3)cc12)[NH+](C)C | CCC(Cc1cn(C(C)=O)c2ccc(CCCc3ccccc3)cc12)[NH+](C)C |
Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CC[NH+](C)CC1c1ccccc1 | Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CC[NH+](C)CC1c1ccccc1 |
CC(C)CCC(C)Nc1cc(Cl)cc(Cl)c1 | CC(C)CCC(C)Nc1cc(Cl)cc(Cl)c1 |
CCC1(CC)CC[NH+](CC(C)(CC)C(=O)[O-])CC1 | CCC1(CC)CC[NH+](CC(C)(CC)C(=O)[O-])CC1 |
CCCC(CC)Nc1nc(C)ccc1N | CCCC(CC)Nc1nc(C)ccc1N |
Cc1cccc(F)c1N1CCCC(c2noc(c3ccc(F)cc3F)n2)C1 | Cc1cccc(F)c1N1CCCC(c2noc(-c3ccc(F)cc3F)n2)C1 |
COc1ccc(C([NH3+])CC2(OC)CCC2)c(Br)c1 | O(C1(CCC1)CC([NH3+])c1c(cc(OC)cc1)Br)C |
Cc1noc(C)c1NC(=O)N1CCCCCC1CC(C)C | Cc1noc(C)c1NC(=O)N1CCCCCC1CC(C)C |
Cn1cc(NC2CCC[NH+](C)CC2)cn1 | Cn1cc(NC2CCC[NH+](C)CC2)cn1 |
O=C([O-])C(Cl)C(Cl)C(Cl)CCl | O=C([O-])C(Cl)C(Cl)C(Cl)CCl |
COc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(c4ccccc4)nc3c2=O)cc1OC | COc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1OC |
CCN(CCC[NH+](C)C)C1(C[NH3+])CCCC(OC)C1 | CCN(CCC[NH+](C)C)C1(C[NH3+])CCCC(OC)C1 |
C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1c(C)cccc1C | C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)Nc1c(C)cccc1C |
CC(NC(=O)c1c(C[NH+]2CCC(=O)CC2)c(c2ccccc2)nc2ccccc12)C1CCCCC1 | CC(NC(=O)c1c(C[NH+]2CCC(=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1 |
C[NH+]=C(NCCCOCC(C)C)NCCC[NH+]1CC(C)OC(C)C1 | C[NH+]=C(NCCCOCC(C)C)NCCC[NH+]1CC(C)OC(C)C1 |
Cc1cnc(CNC(=O)c2cc(NN)nc(C(C)C)c2)o1 | c1c(nc(cc1C(NCc1oc(C)cn1)=O)C(C)C)NN |
Cc1sc2c(c1C)S(=O)(=O)NC(=NC1CCCC1)N2 | Cc1sc2c(c1C)S(=O)(=O)NC(=NC1CCCC1)N2 |
CC1=C(C)C(O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)CC1 | CC1=C(C)C(O[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)CC1 |
CC[NH+](Cc1ccccc1)Cc1csc(CC(=O)Nc2cc(C)ccc2C)n1 | CC[NH+](Cc1ccccc1)Cc1csc(CC(=O)Nc2cc(C)ccc2C)n1 |
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 | O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 |
Cc1[nH+]c(C)c(c2ccc3c(c2)CCN(c2ncnc4c2CCCC4)C3)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)[O-] | Cc1[nH+]c(C)c(C(OC(C)(C)C)C(=O)[O-])c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1CCCC3)C2 |
[NH3+]CCCN(C(=O)NCC(F)(F)F)c1cccc(F)c1 | [NH3+]CCCN(C(=O)NCC(F)(F)F)c1cccc(F)c1 |
CC1CC(N2CC(O)CC2=O)CS1 | CC1CC(N2CC(O)CC2=O)CS1 |
O=C(NC(C[NH+]1CCCC1)c1ccccc1)C1(c2ccc3oc(=O)[nH]c3c2)CC1 | O=C(NC(C[NH+]1CCCC1)c1ccccc1)C1(c2ccc3oc(=O)[nH]c3c2)CC1 |
CCN(CC(C)(C)O)c1nnc(CC[NH3+])o1 | CCN(CC(C)(C)O)c1nnc(CC[NH3+])o1 |
COCCNC(=O)c1ccc2c(c1)ncn2c1ccccc1OC | COCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC |
Cn1ccc2ccc(NC(=O)N3CCN4C(=O)CCC4C3)cc21 | Cn1ccc2ccc(NC(=O)N3CCN4C(=O)CCC4C3)cc21 |
COc1cc(C)cc(OC)c1c1ccc(C(C)=O)cn1 | COc1cc(C)cc(OC)c1-c1ccc(C(C)=O)cn1 |
Cc1cc2c(Oc3cc(F)ccc3Br)nc(Cl)nc2s1 | Cc1cc2c(Oc3cc(F)ccc3Br)nc(Cl)nc2s1 |
Cn1ccc(C2CCCN(C(=O)c3ccc(Cl)cc3)C2)n1 | C(N1CCCC(C1)c1ccn(C)n1)(c1ccc(cc1)Cl)=O |
CCCCc1ccc(N(C)CC2CCC([NH3+])CC2)cc1 | CCCCc1ccc(N(C)CC2CCC([NH3+])CC2)cc1 |
CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C([NH3+])c3ccc(F)cc3)C2SC1 | N12C(SCC(C)=C2C(=O)[O-])C(C1=O)NC(=O)C([NH3+])c1ccc(F)cc1 |
CC(C)n1[nH]c(=O)c2c(C(F)(F)F)cccc21 | FC(c1c2c([nH]n(C(C)C)c2ccc1)=O)(F)F |
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