163 SMILES Strings for Catechol O-methyltransferase
Compound Name
SMILES String
CC(=O)C(C)=Cc1cc(O)c(O)c(c1)[N+]([O-])=O |w:5.5|
CC(=O)N1N=C(CC1c1ccc(cc1)C#N)c1cc(O)c(O)c(c1)[N+]([O-])=O |c:4|
CC(=O)N1N=C(CC1c1cccc(O)c1)c1cc(O)c(O)c(c1)[N+]([O-])=O |c:4|
CC(=O)N1N=C(CC1c1cccc(c1)C#N)c1cc(O)c(O)c(c1)[N+]([O-])=O |c:4|
CC(=O)N1N=C(CC1c1ccco1)c1cc(O)c(O)c(c1)[N+]([O-])=O |c:4|
CC(=O)N1N=C(CC1c1cccs1)c1cc(O)c(O)c(c1)[N+]([O-])=O |c:4|
CC(=O)N1N=C(CC1c1ccoc1)c1cc(O)c(O)c(c1)[N+]([O-])=O |c:4|
CC(=O)N1N=C(CC1c1nccs1)c1cc(O)c(O)c(c1)[N+]([O-])=O |c:4|
CC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
CC(C)(C)c1nc(cs1)-c1ccnc(c1)-n1ccc(=O)c(O)c1
CC(C)C(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CC(C)C(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CC(C)C(=O)c1ccc(O)c(O)c1
CC(C)C(N)C(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CC(C)C(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
CC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CC(C)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
CC(C)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)C1O)n1cnc2c(N)ncnc12 |r|
CC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
CCC(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
CCCC(=O)OC(C)OC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CCCC(=O)OCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CCCC(O)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
CCCCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CCCCc1ccc(cc1)-n1cc(O)c(=O)cc1CO
CCCNC(=O)c1cc(O)c(O)c(O)c1
CCCOC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
CCN(CC)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
CCOC(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
CCOC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
CN(C)C(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
CN(C)C(=O)\C=C\c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CN(C)C(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)C1O)n1cnc2c(N)ncnc12 |r|
COC(=O)c1sc2c(c(O)c(O)cc2c1Cl)[N+]([O-])=O
COCCn1cc(O)c(=O)cc1CO
COc1c(O)cc(C=O)cc1[N+]([O-])=O
COc1cc(cc(OC)c1OC)C(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
COc1ccc(Oc2cccc(c2)-c2ncc(O)c(=O)n2C)cc1
COc1ccc(cc1)-c1cc(O)c(=O)n(C)c1-c1ccncc1
COc1ccc(cc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)CN(C)Cc1ccccc1 |r|
COc1ccccc1CC[S+](C)CCC(N)C(O)=O
COc1ccccc1CC[S+](C)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CS(=O)(=O)c1cc(C=O)cc(O)c1O
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
C[S+](CCc1ccccc1)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Cc1c(O)c(=O)ccn1-c1ccccc1
Cc1c(O)c(O)c(C)c2[nH]ccc12
Cc1c(O)c(O)cc2[nH]ccc12
Cc1c(O)c(O)cc2cc[nH]c12
Cc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Cc1cc(C)cc(c1)-n1cc(O)c(=O)cc1CO
Cc1cc(C)cc(c1)-n1ccc(=O)c(O)c1C
Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NC\C=C\[C@H]2O[C@H]([C@H](O)C2O)n2cnc3c(N)ncnc23)cc1 |r|
Cc1ccc(c(C)c1)-n1cc(O)c(=O)cc1CO
Cc1ccc(cc1)-c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Cc1ccc(cc1)-n1cc(O)c(=O)cc1CO
Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)c(c1)C(=O)NC\C=C\[C@H]1O[C@H]([C@H](O)C1O)n1cnc2c(N)ncnc12 |r|
Cc1nc(C)c(s1)-c1cc[nH]n1
Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F
Cc1nn(C)cc1-c1cc[nH]n1
Cn1c(ncc(O)c1=O)-c1ccc(Cl)c(c1)C(F)(F)F
Cn1c(ncc(O)c1=O)-c1cccc(c1)-c1ccccc1
Cn1cc(\C=C\C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O)cn1
Cn1nccc1-c1cc[nH]n1
NCCc1c[nH]c2cc(O)c(O)cc12
NCCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(Br)cc(O)c2O)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(Cl)cc(O)c2O)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccc(F)cc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2ccncc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2nc3ccccc3s2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)-c2nccs2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C#N)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)C(F)(F)F)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)C2CCCCC2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(=O)c2ccncc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)C(F)(F)F)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cc(cc(O)c2O)N(=O)=O)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\CNC(=O)c2cccc(O)c2O)C(O)[C@H]1O |r|
OB(O)c1cn(cc(O)c1=O)-c1cccc(c1)-c1ccccc1
OC(=O)C(=C\c1cc(O)c(O)c(c1)[N+]([O-])=O)\C#N
OC(=O)CCCCc1cc(O)c(O)c(Cl)c1
OC(=O)CCCCc1cc(O)c(O)c(c1)[N+]([O-])=O
OC(=O)\C=C\c1cc(O)c(O)c(c1)[N+]([O-])=O
OC(=O)\C=C\c1ccc(O)c(O)c1
OC(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
OC(c1ccccc1)c1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
OCc1cc(=O)c(O)cn1-c1ccc(cc1)-c1ccccc1
OCc1cc(=O)c(O)cn1-c1cccc(c1)-c1ccccc1
OCc1cc(=O)c(O)cn1-c1ccccc1
OCc1cc(=O)c(O)cn1CCCc1ccccc1
OCc1cc(O)c(O)c(c1)[N+]([O-])=O
Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Oc1c(F)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
Oc1c(O)c(ccc1C=O)[N+]([O-])=O
Oc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(cc1O)[N+]([O-])=O |TLB:14:13:16:9.8.10,14:9:16:13.15.12,THB:12:13:8:11.16.10,12:11:8:13.15.14|
Oc1cc(C=O)c(cc1O)[N+]([O-])=O
Oc1cc(C=O)cc(C#N)c1O
Oc1cc(C=O)cc(C=O)c1O
Oc1cc(C=O)cc(c1O)C(F)(F)F
Oc1cc(C=O)cc(c1O)[N+]([O-])=O
Oc1cc(Cl)c(cc1O)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:19:18:21:14.13.15,19:14:21:18.20.17,THB:17:18:13:16.21.15,17:16:13:18.20.19|
Oc1cc(Cl)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C(/C#N)C(=O)NCCc2ccccc2)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C(/C#N)C(=O)NCc2ccccc2)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C(/C#N)C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C(/C#N)C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C2/CC\C(=C/c3cc(O)c(O)c(c3)[N+]([O-])=O)C2=O)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C\C(=O)OCCc2ccccc2)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C\C(=O)OCc2ccccc2)cc(c1O)[N+]([O-])=O
Oc1cc(\C=C\C(=O)c2ccccc2)cc(c1O)[N+]([O-])=O
Oc1cc(cc(C#N)c1O)C(=O)NC12CC3CC(CC(C3)C1)C2 |THB:21:13:16:19.20.18,21:19:13.14.22:16,18:17:14:19.21.20,18:19:14:17.22.16|
Oc1cc(cc(C=O)c1O)[N+]([O-])=O
Oc1cc(cc(Cl)c1O)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:21:12:19:16.15.17,THB:13:12:14.15.19:17,13:14:12.20.21:17,21:16:12.13.20:19|
Oc1cc(cc(O)c1O)C(=O)NCCCCCCNC(=O)c1cc(O)c(O)c(O)c1
Oc1cc(cc(O)c1O)C(=O)NCCCCCNC(=O)c1cc(O)c(O)c(O)c1
Oc1cc(cc(O)c1O)C(=O)NCCCNC(=O)c1cc(O)c(O)c(O)c1
Oc1cc(cc(O)c1O)C(=O)NCCNC(=O)c1cc(O)c(O)c(O)c1
Oc1cc(cc(c1O)[N+]([O-])=O)C#N
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)Cc1ccccc1
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:21:20:23:16.15.17,21:16:23:20.22.19,THB:19:20:15:18.23.17,19:18:15:20.22.21|
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)\C=C\c1ccc(cc1)C#N
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)\C=C\c1cccc(c1)C#N
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)\C=C\c1ccco1
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)\C=C\c1cccs1
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)\C=C\c1ccoc1
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)\C=C\c1ccsc1
Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)\C=C\c1nccs1
Oc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O
Oc1cc2c(Cl)c(sc2c(c1O)[N+]([O-])=O)C(=O)OCc1ccccc1
Oc1cc2c(Cl)c(sc2c(c1O)[N+]([O-])=O)C(=O)OCc1coc(=O)o1
Oc1cc2cc[nH]c2cc1O
Oc1ccc(C(=O)CCCCc2ccccc2)c(c1O)[N+]([O-])=O
Oc1ccc(C(=O)CCCc2ccccc2)c(c1O)[N+]([O-])=O
Oc1ccc(C(=O)CCc2ccccc2)c(c1O)[N+]([O-])=O
Oc1ccc(C(=O)Cc2ccccc2)c(c1O)[N+]([O-])=O
Oc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1O |TLB:15:14:17:10.9.11,15:10:17:14.16.13,THB:13:12:9:14.16.15,13:14:9:12.17.11|
Oc1ccc(C=O)c(c1O)[N+]([O-])=O
Oc1ccc(c(C=O)c1O)[N+]([O-])=O
Oc1ccc(cc1O)C(=O)NCCCNC(=O)c1ccc(O)c(O)c1
Oc1cccc(\C=C\C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O)c1
Oc1cn(-c2cccc(c2)-c2ccccc2)c(cc1=O)-c1ccccc1
Oc1cn(ccc1=O)-c1cc(ccn1)-c1ccc(Cl)c(Cl)c1
Oc1cn(ccc1=O)-c1cc(ccn1)-c1cccc(n1)C(F)(F)F
Oc1cn(ccc1=O)-c1cc(ccn1)-c1ccccc1
Oc1cn(ccc1=O)-c1cc(ccn1)-c1cnn(Cc2ccccc2)c1
Oc1cn(ccc1=O)-c1cccc(c1)-c1ccccc1
Oc1cn(ccc1=O)-c1ccccc1
Oc1cn-2c(CSc3ccccc-23)cc1=O
Oc1cnc([nH]c1=O)-c1ccc(cc1)C(F)(F)F
Oc1cnc([nH]c1=O)-c1cccc(c1)C#Cc1ccccc1
Oc1cnc([nH]c1=O)-c1cccs1
[#6]-[#6](=O)-[#6](=[#6]/c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#6])=O
[#6]-[#6](=O)-[#6](=[#6]/c1cc(-[#8])c(-[#8])c(c1)C(F)(F)F)\[#6](-[#6])=O
[#6]-[#6]-[#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](=O)-[#8]-[#6]-[#6]
[#8]-[#6](=O)-[#6](=[#6]\c1cc(-[#8])c(-[#8])c(c1)-[#7+](-[#8-])=O)\[#6](-[#8])=O
[#8]-c1cc(\[#6]=[#6](\C#N)C#N)cc(c1-[#8])-[#7+](-[#8-])=O