128 SMILES Strings for Botulinum neurotoxin type A2 [1-425]

Compound Name
SMILES String
Oc1ccc(CCNC(=O)CN(CC(=O)NCc2cc(F)cc(c2)C(F)(F)F)C(=O)Cn2c(cc3ccccc23)C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2ccc(O)cc2)CC(=O)NCc2cc(F)cc(c2)C(F)(F)F)cc1 |r|
COc1ccc(CCNC(=O)CN(CC(=O)NC2CC2c2ccccc2)C(=O)Cn2c(cc3ccccc23)C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2ccc(OC)cc2)CC(=O)NC2CC2c2ccccc2)cc1 |r|
COc1cccc(CCNC(=O)CN(CC(=O)NC2CCCc3ccccc23)C(=O)Cn2c(cc3ccccc23)C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2cccc(OC)c2)CC(=O)NC2CCCc3ccccc23)c1 |r|
COC(=O)c1cc2c3CCN(C(=O)c4nc5ccc(NC(=O)c6cc(NC(=O)OC(C)(C)C)cs6)cc5o4)c3ccc2[nH]1
O=C(NCCc1ccccc1)[C@H]1CN(C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccc1 |r|
O=C(NCc1ccccc1)[C@H]1CN(C[C@@H]1C(=O)NC1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)NC1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1 |r|
CCC1CN(CC(=O)N1Cc1ccc(C)cc1)C(=O)C=Cc1ccccc1 |w:20.22|
ONC(=O)\C=C\c1ccc(cc1)C#N
ONC(=O)\C=C\c1ccc(Br)cc1
ONC(=O)\C=C\c1ccc(F)cc1
COc1ccc(\C=C\C(=O)NO)cc1
CC(C)(C)c1ccc(\C=C\C(=O)NO)cc1
Cc1ccc(\C=C\C(=O)NO)cc1
ONC(=O)\C=C\c1ccc(cc1)[N+]([O-])=O
ONC(=O)\C=C\c1ccc(Cl)c(Cl)c1
c1cc(c(cc1Cl)Cl)\C=C\C(=O)NO
ONC(=O)CCc1ccc(Cl)cc1Cl
ONC(=O)C#Cc1ccc(Cl)cc1Cl
ONC(=O)\C=C(/F)c1ccccc1
ONC(=O)c1ccc2cc(Cl)ccc2c1
ONC(=O)c1ccc2cc(Br)ccc2c1
ONC(=O)C1=Cc2ccc(Cl)cc2C1 |t:4|
ONC(=O)c1cc2ccc(Cl)cc2s1
ONC(=O)c1cc2ccc(Cl)cc2[nH]1
Cn1c(cc2ccc(Cl)cc12)C(=O)NO
ONC(=O)\C=C\c1ccc(Cl)cc1F
ONC(=O)\C=C\c1ccc(Cl)cc1Br
COc1cc(Cl)ccc1\C=C\C(=O)NO
CSc1cc(Cl)ccc1\C=C\C(=O)NO
Nc1cc(Cl)ccc1\C=C\C(=O)NO
Cc1cc(Cl)ccc1\C=C\C(=O)NO
ONC(=O)\C=C\c1ccc(Cl)cc1C(F)(F)F
ONC(=O)\C=C\c1ccc(Cl)cc1O
ONC(=O)\C=C\c1ccc(Cl)cc1[N+]([O-])=O
CS(=O)(=O)c1cc(Cl)ccc1\C=C\C(=O)NO
ONC(=O)\C=C\c1ccc(Cl)cc1C#N
c1cc(ccc1\C=C\C(=O)NO)Cl
[H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12)OC(C)=O |r|
[H][C@@]12C[C@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)NCCNc1ccnc2cc(Cl)ccc12 |r|
[H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)NCCNc1ccnc2cc(Cl)ccc12 |r|
Clc1ccc2c(NCCCN(CCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
c1cc2c(ccnc2cc1Cl)N
NCCNc1ccnc2cc(Cl)ccc12
NCCCNc1ccnc2cc(Cl)ccc12
[H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)OC(C)=O |r|
[H][C@@]12C[C@H](N)CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC |r|
[H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)C(C)CCC(=O)OC)OCCNc1ccnc2cc(Cl)ccc12 |r|
[H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)OCCNCCNc1ccnc2cc(Cl)ccc12 |r|
Clc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1 |TLB:21:12:19:15.16.17,11:12:19:15.16.17,THB:21:16:19:13.20.12,17:16:13:19.20.18,17:18:13:15.21.16|
Clc1ccc2c(NCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1 |TLB:10:11:14:18.16.17,THB:16:15:12:18.17.19,16:17:12:14.15.20,19:17:14:12.20.11,19:11:14:18.16.17|
Clc1ccc2c(NCCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1 |TLB:12:13:16:20.18.19,THB:18:17:14:20.19.21,18:19:14:16.17.22,21:19:16:14.22.13,21:13:16:20.18.19|
Clc1ccc2c(NCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1 |TLB:11:12:15:18.19.17,THB:17:18:13:15.21.16,17:16:13:18.19.20,20:18:15:21.13.12,20:12:15:18.19.17|
OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)[N+]([O-])=O)C1=O
OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(cc2Cl)[N+]([O-])=O)C1=O
OC(=O)CC(N1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Br)cc2)C1=O)C(O)=O
OC(=O)CCC(N1C(=S)S\C(=C/c2ccc(o2)-c2ccc(cc2)[N+]([O-])=O)C1=O)C(O)=O
OC(=O)C(N1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)[N+]([O-])=O)C1=O)c1ccccc1
OC(=O)C(N1C(=S)S\C(=C/c2ccc(o2)-c2cccc(Cl)c2)C1=O)c1ccccc1
OS(=O)(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)[N+]([O-])=O)C1=O
OS(=O)(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(Cl)c2)C1=O
OS(=O)(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)c(Cl)c2)C1=O
OS(=O)(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2)C1=O
OC(=O)C(N1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2Cl)C1=O)c1ccccc1
Clc1cccc(-c2ccc(\C=C3/SC(=S)N(C4CCS(=O)(=O)C4)C3=O)o2)c1Cl
Clc1ccc(-c2ccc(\C=C3/SC(=S)N(C4CCS(=O)(=O)C4)C3=O)o2)c(Cl)c1
Clc1ccc(Cl)c(c1)-c1ccc(\C=C2/SC(=S)N(CC3CCCO3)C2=O)o1
Cc1nc(\C=C2/SC(=S)N(CC(O)=O)C2=O)c(C)o1
CC(C)(C)OC(=O)N1CCC(CC1)c1nc(\C=C2/SC(=S)N(CC(O)=O)C2=O)cs1
Cc1nc(c(\C=C2/SC(=S)N(CC(O)=O)C2=O)s1)-c1ccccc1
OC(=O)CN1C(=S)S\C(=C/c2cc(on2)-c2ccco2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cc(on2)-c2ccccc2)C1=O
Cc1ccc(cc1)-c1cc(\C=C2/SC(=S)N(CC(O)=O)C2=O)no1
COc1ccc(cc1)-c1cc(\C=C2/SC(=S)N(CC(O)=O)C2=O)no1
OC(=O)CN1C(=S)S\C(=C/c2cc(on2)-c2ccc(Cl)cc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cc(on2)-c2ccc(F)cc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cc(on2)-c2ccc(Br)cc2)C1=O
OC(=O)CN1C(=S)SC(=Cc2c[nH]nc2-c2ccc(cc2)C(F)(F)F)C1=O |w:9.9|
OC(=O)CN1C(=S)SC(=Cc2cc(n[nH]2)-c2ccc(Cl)cc2)C1=O |w:9.9|
OC(=O)CN1C(=S)S\C(=C/c2cn(nc2-c2cccs2)-c2ccccc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cn(nc2-c2ccccc2)-c2ccccc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cn(nc2-c2ccc(cc2)S(=O)(=O)N2CCOCC2)-c2ccccc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cn(nc2-c2cccnc2)-c2ccc(F)cc2F)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cn(nc2-c2ccc(F)cc2)-c2ccc(F)cc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cn(nc2-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cn(nc2-c2ccc(Br)cc2)-c2ccc(Br)cc2)C1=O
COc1ccc(cc1C)-c1nn(cc1\C=C1/SC(=S)N(CC(O)=O)C1=O)-c1ccccc1
CCOc1ccc(-c2nn(cc2\C=C2/SC(=S)N(CC(O)=O)C2=O)-c2ccccc2)c(C)c1
OS(=O)(=O)CCN1C(=S)S\C(=C/c2cn(nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)-c2ccccc2)C1=O
CC1Cc2cc(ccc2O1)-c1nn(cc1\C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1
COc1ccc(cc1)-c1nn(cc1\C=C1/SC(=S)N(CCS(O)(=O)=O)C1=O)-c1ccccc1
OS(=O)(=O)CCN1C(=S)S\C(=C/c2cn(nc2-c2ccc(Cl)cc2)-c2ccccc2)C1=O
OS(=O)(=O)CCN1C(=S)S\C(=C/c2cn(nc2-c2ccc(cc2)S(=O)(=O)N2CCOCC2)-c2ccccc2)C1=O
OS(=O)(=O)CCN1C(=S)S\C(=C/c2cn(nc2-c2ccc(cc2)S(=O)(=O)N2CCCCC2)-c2ccccc2)C1=O
O=C1N(C2CCS(=O)(=O)C2)C(=S)S\C1=C/c1cn(nc1-c1ccccc1)-c1ccccc1
Clc1ccc(cc1)-c1nn(cc1\C=C1/SC(=S)N(C2CCS(=O)(=O)C2)C1=O)-c1ccccc1
CCOc1ccc(cc1F)-c1nn(cc1\C=C1/SC(=S)N(CC(O)=O)C1=O)-c1ccccc1
OC(=O)CN1C(=S)S\C(=C/c2sc(Br)c3OCCOc23)C1=O
OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)N2CCOCC2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cccc(c2)N2CCCC2)C1=O
CN1CCCN(CC1)c1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)cc1
OC(=O)CN1C(=S)S\C(=C/c2cccc(c2)-n2cccn2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2ccc3OCOc3c2)C1=O
Cc1ccc2cc(\C=C3/SC(=S)N(CC(O)=O)C3=O)ccc2n1
OC(=O)CN1C(=S)S\C(=C/c2cccc3c4ccccc4oc23)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cccc(Br)n2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2csc3ccccc23)C1=O
OC(=O)CN1C(=S)S\C(=C/c2csc3ccc(Br)cc23)C1=O
OC(=O)CN1C(=S)S\C(=C/c2cc3nccnc3s2)C1=O
OC(=O)CN1C(=S)S\C(=C/c2c[nH]c3ccccc23)C1=O
OC(=O)CN1C(=S)S\C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
OC(=O)CN1C(=S)S\C(C1=O)=C1/C(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc12
Cc1cccc(NC(=O)CN2C(=O)\C(=C3/SC(=S)N(CC(O)=O)C3=O)c3ccccc23)c1
SCCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
SCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
OCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
CC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
SCC(=O)Nc1cc(n[nH]1)-c1ccccc1
Fc1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
SCC(=O)Nc1cc(n[nH]1)-c1ccc(Br)cc1
FC(F)(F)c1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
[O-][N+](=O)c1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Cc1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
COc1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
SCC(=O)Nc1cc(n[nH]1)-c1ccccc1Cl
SCC(=O)Nc1cc(n[nH]1)-c1cccc(Cl)c1
FC(F)(F)c1ccccc1-c1cc(NC(=O)CS)[nH]n1
FC(F)(F)c1cccc(c1)-c1cc(NC(=O)CS)[nH]n1