smiles
stringlengths 3
806
| canonical_smiles
stringlengths 3
806
|
|---|---|
C[NH+]1CCOC(CNC(=O)Cc2cccc(Cl)c2)C1 | C[NH+]1CCOC(CNC(=O)Cc2cccc(Cl)c2)C1 |
C=CC1CCN(C(=O)NCc2nc3ccccc3n2C2CC2)CC1 | c1c2n(c(CNC(=O)N3CCC(C=C)CC3)nc2ccc1)C1CC1 |
CC1CN(C(=O)CSc2nc3ccccc3nc2N2CCCC2)CCO1 | c1ccc2nc(N3CCCC3)c(SCC(=O)N3CCOC(C3)C)nc2c1 |
Cc1ccc(C(=O)n2ccc(c3ccc(n4cnc5ccccc54)cc3)n2)cc1 | n1(C(c2ccc(C)cc2)=O)nc(-c2ccc(-n3cnc4ccccc34)cc2)cc1 |
CC1(C)CSC(c2ccc(Br)cn2)[NH2+]1 | CC1(C)CSC(c2ccc(Br)cn2)[NH2+]1 |
COCC1CC[NH+](CCC([NH3+])c2cc(F)cc(F)c2)CC1 | COCC1CC[NH+](CCC([NH3+])c2cc(F)cc(F)c2)CC1 |
C1CCC(c2noc(CC[NH2+]C3CC3)n2)CC1 | C1CCC(c2noc(CC[NH2+]C3CC3)n2)CC1 |
N#CC1(N)CC(c2ccccc2Cl)C1 | N#CC1(N)CC(c2ccccc2Cl)C1 |
N#Cc1cn(c2ccc(C(=O)[O-])c(O)c2)cc1c1ccccc1Oc1ccccc1 | c1(-c2ccccc2Oc2ccccc2)c(C#N)cn(c1)-c1cc(O)c(cc1)C(=O)[O-] |
CCc1ccc(CC(C(=O)Cl)c2ccc3c(c2)OCO3)cc1 | CCc1ccc(CC(C(=O)Cl)c2ccc3c(c2)OCO3)cc1 |
CCC[NH+]1CCC(NC(=O)c2nc(Cl)ccc2Cl)CC1 | c1(c(nc(cc1)Cl)C(=O)NC1CC[NH+](CCC)CC1)Cl |
CC(C)Cc1nnc(C(C)(C)C)c2c1CCO2 | CC(c1nnc(c2CCOc21)CC(C)C)(C)C |
COc1ccc(N2CCN(C(=O)c3ccc4cc(OC)ccc4n3)CC2)cc1 | COc1ccc(N2CCN(C(=O)c3ccc4cc(OC)ccc4n3)CC2)cc1 |
C#CCOc1c(I)cc(C=NNc2nc3nonc3nc2Nc2cccc(Cl)c2)cc1OC | C#CCOc1c(I)cc(C=NNc2nc3nonc3nc2Nc2cccc(Cl)c2)cc1OC |
CCB1OB(C)OB(CC)O1 | CCB1OB(C)OB(CC)O1 |
COc1ccc(C#CC(=O)NCCc2ccccn2)cc1 | N(C(C#Cc1ccc(cc1)OC)=O)CCc1ccccn1 |
CN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)c1nncn1-2 | CN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)c1nncn1-2 |
CC1C2CC(C)(CC2c2ccc(N3C4CCC(C)(C4)C3C)n2C)N1c1cccn1C | CC1C2CC(C)(CC2c2ccc(N3C4CCC(C)(C4)C3C)n2C)N1c1cccn1C |
BrCc1c(OC2CCOC2)ccc2ccccc12 | BrCc1c(OC2CCOC2)ccc2ccccc12 |
COC(=O)C(C)C(C)n1nnc(C)c1C | COC(=O)C(C)C(C)n1nnc(C)c1C |
COC1CN(C(=O)CCC(=O)[O-])CC1O | COC1CN(C(=O)CCC(=O)[O-])CC1O |
CCC([NH3+])(CC)C(=O)NC(CCOC)C(=O)[O-] | CCC([NH3+])(CC)C(=O)NC(CCOC)C(=O)[O-] |
CC(C)(C)OC(=O)NCc1cc(Cl)cnc1Oc1ccc2c(nnn2CC2CC2)c1Br | CC(C)(C)OC(=O)NCc1cc(Cl)cnc1Oc1ccc2c(nnn2CC2CC2)c1Br |
O=C(c1ccccc1c1ncccn1)N1C2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2 | c1(C(F)(F)F)cnc(cc1)NC1CC2CCC1N2C(c1c(cccc1)-c1ncccn1)=O |
CC(=O)N1CCC(Nc2cc3nccnc3c(c3ccc4scc(C)c4c3)c2)C1 | CC(=O)N1CCC(Nc2cc(-c3ccc4scc(C)c4c3)c3nccnc3c2)C1 |
CC(C)C1CN(C(=O)N(C)C)C(Cc2ccccc2)C[NH2+]1 | CC(C)C1CN(C(=O)N(C)C)C(Cc2ccccc2)C[NH2+]1 |
Cc1cc(C[NH2+]C2CC3CCC(C2)[NH+]3C)sc1C | Cc1cc(C[NH2+]C2CC3CCC(C2)[NH+]3C)sc1C |
CC1c2cc(c3ccccc3)cc([O-])c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)CC3C(O)C21 | CC1c2cc(-c3ccccc3)cc([O-])c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)CC3C(O)C21 |
CN1CC[NH+](Cc2ccc(c3cnc4nc3NCCCCC([NH3+])C(=O)NCCCCCCN4)nc2)CC1 | CN1CC[NH+](Cc2ccc(-c3cnc4nc3NCCCCC([NH3+])C(=O)NCCCCCCN4)nc2)CC1 |
COc1ccccc1C(C)Nc1ccc(C)c(Cl)c1 | c1(cc(Cl)c(C)cc1)NC(C)c1c(OC)cccc1 |
C=C(C)CC[NH+]1CCC(C)C(C[NH3+])C1 | C1(C[NH+](CCC(C)=C)CCC1C)C[NH3+] |
COc1c(C)cc(Br)c(C)c1C(Br)c1ccccc1Cl | COc1c(C)cc(Br)c(C)c1C(Br)c1ccccc1Cl |
CC(O)CC[NH+](C)CC1(C=O)CCOCC1 | CC(O)CC[NH+](C)CC1(C=O)CCOCC1 |
COC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2C(C)C)c1 | COC(=O)c1cccc(NC(=O)C(C)(C)C(=O)Nc2ccccc2C(C)C)c1 |
O=C(CCC(=O)OCC[NH+]1CCCC1)OCC[NH+]1CCCC1 | O=C(CCC(=O)OCC[NH+]1CCCC1)OCC[NH+]1CCCC1 |
CN(CC(C)(C)O)C(=O)NC1CC2CCC1O2 | CN(CC(C)(C)O)C(=O)NC1CC2CCC1O2 |
CCn1c(SCC(=O)NCc2ccco2)nc2ncccc2c1=O | CCn1c(SCC(=O)NCc2ccco2)nc2ncccc2c1=O |
O=C(c1cc(Cl)c(Br)s1)C1CCc2ccccc2C1 | O=C(c1cc(Cl)c(Br)s1)C1CCc2ccccc2C1 |
Cc1cc(C(C)(C)C)ccc1C[NH+](C)CCCCl | c1(c(C)cc(C(C)(C)C)cc1)C[NH+](CCCCl)C |
Cc1ccc(F)cc1NC(=O)c1ccccc1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3)c2)CC1 | Cc1ccc(F)cc1NC(=O)c1ccccc1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3)c2)CC1 |
CCC(=O)N1CCN(c2cccc(C)c2C)C(=O)C1C | CCC(=O)N1CCN(c2cccc(C)c2C)C(=O)C1C |
NNC(c1cc(Cl)ccc1Cl)C1C2CC3CC(C2)CC1C3 | NNC(c1cc(Cl)ccc1Cl)C1C2CC3CC(C2)CC1C3 |
O=C1CCC(Nc2nc(n3cnc4ccc(F)cc43)ncc2[N+](=O)[O-])c2ccccc21 | O=C1CCC(Nc2nc(-n3cnc4ccc(F)cc43)ncc2[N+](=O)[O-])c2ccccc21 |
C[NH2+]C(C)c1ccc(F)cc1OCC(O)C(F)(F)F | O(c1c(ccc(c1)F)C([NH2+]C)C)CC(C(F)(F)F)O |
C[NH+](CC(=O)Nc1ccc(Cl)cc1N)C1CCSC1 | C[NH+](CC(=O)Nc1ccc(Cl)cc1N)C1CCSC1 |
CN(C(=O)C[NH2+]C1CCCC1)c1cccc(F)c1 | C1C(CCC1)[NH2+]CC(=O)N(c1cc(ccc1)F)C |
CCOc1ccc(N2CCCC([NH2+]C)C2=O)cc1F | CCOc1ccc(N2CCCC([NH2+]C)C2=O)cc1F |
CC(=O)c1nc2c(n1CC[NH3+])CCC(C(=O)[O-])C2 | [NH3+]CCn1c2CCC(Cc2nc1C(C)=O)C([O-])=O |
CC[NH2+]CC(C)CCCC(C)(C)OC | CC[NH2+]CC(C)CCCC(C)(C)OC |
PC(P)Nc1ccccn1 | c1ccnc(c1)NC(P)P |
CC1(C)Sc2cc(N)ccc2N(CC(=O)[O-])C1=O | CC1(C)Sc2cc(N)ccc2N(CC(=O)[O-])C1=O |
Cn1c(C[NH3+])nc(Br)c1c1ccc(Cl)cc1Cl | c1cc(cc(c1-c1n(C)c(nc1Br)C[NH3+])Cl)Cl |
Cc1nc(C=CC(=O)NC2COC2)cs1 | Cc1nc(C=CC(=O)NC2COC2)cs1 |
CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3Cl)CC2)cc1 | CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3Cl)CC2)cc1 |
CCc1nn(C)cc1CNc1ncccc1OC(C)C | CCc1nn(C)cc1CNc1ncccc1OC(C)C |
O=S1(=O)CCC(NOCC(F)(F)F)C1 | O=S1(=O)CCC(NOCC(F)(F)F)C1 |
CN(C(=O)Oc1ccc(F)cc1)C1(C)C[NH2+]CC1c1cc(Cl)c(Cl)cc1C(=O)C1CC[NH2+]C(c2ccccn2)C1 | CN(C(=O)Oc1ccc(F)cc1)C1(C)C[NH2+]CC1c1cc(Cl)c(Cl)cc1C(=O)C1CC[NH2+]C(c2ccccn2)C1 |
FC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4scnc34)cc2)c1 | FC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4scnc34)cc2)c1 |
CC(Oc1cccc(C#N)c1)C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 | CC(Oc1cccc(C#N)c1)C(=O)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1 |
COc1cc(CCc2ccc(O[Si](C)(C)C)c(OC)c2)ccc1O[Si](C)(C)C | COc1cc(CCc2ccc(O[Si](C)(C)C)c(OC)c2)ccc1O[Si](C)(C)C |
CCc1ccc(C2CCCCN2C(=O)c2cnc(C(=O)[O-])cn2)o1 | CCc1ccc(C2CCCCN2C(=O)c2cnc(C(=O)[O-])cn2)o1 |
Nc1ncccc1CNC(=O)c1cnc2c(O)cccn2c1=O | Nc1ncccc1CNC(=O)c1cnc2c(O)cccn2c1=O |
COC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C([NH+](C)C2CC2)C1 | COC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C([NH+](C)C2CC2)C1 |
Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1C1=CC2CCN(C(=O)c3ccccc3F)C2C=C1 | Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)nc1C1=CC2CCN(C(=O)c3ccccc3F)C2C=C1 |
Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC([NH3+])C(C)O | Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC([NH3+])C(C)O |
O=C([O-])Cc1ccc(NC(=O)NCC2CCC(=O)N2)cc1 | O=C(NCC1NC(=O)CC1)Nc1ccc(CC(=O)[O-])cc1 |
Cc1ccc(C(=O)N2CCN(C(=O)CO)CC2)s1 | Cc1ccc(C(=O)N2CCN(C(=O)CO)CC2)s1 |
CC(C)n1c(C(C)(C)C(=O)[O-])cc2c(Cl)cccc21 | CC(C)n1c(C(C)(C)C(=O)[O-])cc2c(Cl)cccc21 |
COc1cc(c2nc(N(C)Cc3ccccc3)c3ccccc3n2)cc(OC)c1OC | COc1cc(-c2nc(N(C)Cc3ccccc3)c3ccccc3n2)cc(OC)c1OC |
CCCCNC(=O)c1csc(CN(CCCC)C(=O)c2ccc(c3ccccc3)cc2)n1 | c1ccccc1-c1ccc(C(=O)N(CCCC)Cc2nc(cs2)C(NCCCC)=O)cc1 |
[NH3+]Cc1ccccc1CC1CC1 | [NH3+]Cc1ccccc1CC1CC1 |
CCCNC(C)(C#N)COC(C)C(C)C | CCCNC(C)(C#N)COC(C)C(C)C |
Cc1ccc(C([NH2+]CC(=O)NCC(F)(F)F)c2ccccc2)cc1 | Cc1ccc(C([NH2+]CC(=O)NCC(F)(F)F)c2ccccc2)cc1 |
COc1cccc(C2(c3ccc(N)cc3)COC2)c1 | COc1cccc(C2(c3ccc(N)cc3)COC2)c1 |
CCNC(=[NH+]CC1CC[NH+](Cc2cccs2)CC1)N1CCN(C(=O)c2ccco2)CC1 | CCNC(=[NH+]CC1CC[NH+](Cc2cccs2)CC1)N1CCN(C(=O)c2ccco2)CC1 |
CC(C)C(NC(=O)Cn1nc(c2ccc(F)cc2)ccc1=O)c1nc2ccccc2[nH]1 | CC(C(NC(=O)Cn1nc(ccc1=O)-c1ccc(F)cc1)c1nc2ccccc2[nH]1)C |
O=C(Nc1c(F)cc(F)cc1Br)c1ccc2c(=O)n3c(nc2c1)CCCCC3 | C1CCCn2c(nc3cc(C(=O)Nc4c(cc(F)cc4F)Br)ccc3c2=O)C1 |
CC1COCCN1C(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1 | C(N1CCOCC1C)(=O)c1ccc(NC(CCC(=O)c2ccc(cc2)F)=O)cc1 |
CC(C)CNS(=O)(=O)c1ccc(NN)c([N+](=O)[O-])c1 | CC(C)CNS(=O)(=O)c1ccc(NN)c([N+](=O)[O-])c1 |
CCOc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(OCC)cccc3s2)cc1 | c1(N(C(=O)c2ccc(OCC)cc2)CCC[NH+](C)C)sc2cccc(OCC)c2n1 |
CCc1cc(CC(O)CCC2C(O)CC(=O)C2CCCCCCC(=O)[O-])ccc1O | C1(C(CCC(O)Cc2ccc(O)c(CC)c2)C(CC1=O)O)CCCCCCC([O-])=O |
NC(=O)c1ccc(NC(=O)N2CCCC(NC(=O)c3cncc(Br)c3)C2)cc1 | NC(=O)c1ccc(NC(=O)N2CCCC(NC(=O)c3cncc(Br)c3)C2)cc1 |
COCCc1noc(CCCC[NH3+])n1 | COCCc1noc(CCCC[NH3+])n1 |
COc1ccc(C(=O)Nc2cc(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4C)CC3)ccc2F)cc1 | COc1ccc(C(=O)Nc2cc(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4C)CC3)ccc2F)cc1 |
CCc1noc(C[NH+]2CCCC(C(=O)NCC[NH3+])C2)n1 | C([NH3+])CNC(=O)C1CCC[NH+](C1)Cc1onc(n1)CC |
CCOc1cc2c(cc1CNC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C)OC(C)C2 | CCOc1cc2c(cc1CNC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C)OC(C)C2 |
Cc1nnc(CNC(=O)c2cccc(Cl)c2)s1 | Cc1nnc(CNC(=O)c2cccc(Cl)c2)s1 |
O=c1cc(c2ccccc2)[nH]c2c(O)c(O)ccc12 | c12c(c(cc([nH]2)-c2ccccc2)=O)ccc(O)c1O |
CCCCSc1nnc2c(n1)OC(c1cc(OC)ccc1OC)N(C(C)=O)c1c(C)cc(C)cc1-2 | CCCCSc1nnc2c(n1)OC(c1cc(OC)ccc1OC)N(C(C)=O)c1c(C)cc(C)cc1-2 |
FC(F)(F)Oc1ccccc1CNC(=S)Nc1cccc(Cl)c1 | FC(F)(F)Oc1ccccc1CNC(=S)Nc1cccc(Cl)c1 |
C[NH+]1CCC(CCCCCc2nn[n-]n2)C1 | C[NH+]1CCC(CCCCCc2nn[n-]n2)C1 |
O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1cccc(Cl)c1 | c1cccc2c1nc(n2CC(=O)N1CCCCC1)CNC(=O)c1cc(Cl)ccc1 |
Cc1csc(S(=O)(=O)C(C)(C)C(=O)Nc2cc(C(C)(C)C)on2)n1 | Cc1csc(S(=O)(=O)C(C)(C)C(=O)Nc2cc(C(C)(C)C)on2)n1 |
CC1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | CC1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 |
Cc1nc(C(=O)NC2(c3nnc4n3CCCC4)CCC2)c(C)o1 | Cc1nc(C(=O)NC2(c3nnc4n3CCCC4)CCC2)c(C)o1 |
C#CCCC#Cc1cc(N(CC)CC)cs1 | c1(csc(C#CCCC#C)c1)N(CC)CC |
CCNc1cc(Cl)cnc1OC1CC(OC)C1 | CCNc1cc(Cl)cnc1OC1CC(OC)C1 |
N#Cc1cc(NCC2=CC[NH2+]CC2)ccc1[N+](=O)[O-] | C1CC(CNc2ccc(c(c2)C#N)[N+]([O-])=O)=CC[NH2+]1 |
CCNC(=S)N1c2ccc(S(N)(=O)=O)cc2NC(=O)C1c1ccccc1 | CCNC(=S)N1c2ccc(S(N)(=O)=O)cc2NC(=O)C1c1ccccc1 |
CC(O)CC(C)(C)CNC(=O)C(C)CCc1ccccc1F | CC(O)CC(C)(C)CNC(=O)C(C)CCc1ccccc1F |
Subsets and Splits