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123 SMILES Strings for botulinum neurotoxin type A

Compound NameSMILES String
BDBM1712 CSc1nnc2n(nc(C)c2n1)-c1cccc(C)c1
BDBM1715 O=C(NC1CC1)Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
BDBM1718 COc1ccc(OC)c(c1)-c1nc2cc3ccccc3cc2nc1-c1ccccc1
BDBM1775 CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
BDBM1735 Cn1c2ccccc2nc(\C=C\c2ccccc2)c1=O
BDBM1795 CCS(=O)(=O)N1N=C(CC1c1ccccc1)c1cccc(NS(C)(=O)=O)c1 |c:6|
BDBM3588 Clc1c2oc3ccccc3nc2c2ccccc2c1=O
BDBM3645 [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
BDBM31372 [O-][N+](=O)c1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1 |t:10|
BDBM38452 O=C(Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1)N1CCOCC1
BDBM44497 CCSc1nnc(o1)-c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N
BDBM44521 c1c(nc2nc(-c3ccccc3)c(nn12)-c1ccccc1)-c1ccccc1
BDBM47193 Cc1cc2ccccc2n1CCNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
BDBM47506 Clc1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1 |t:8|
BDBM51235 Cc1ccc(cc1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
BDBM51248 [O-][N+](=O)c1cccc(c1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
BDBM50999 CS(=O)(=O)N1N=C(CC1c1ccc2OCOc2c1)c1ccccc1 |c:5|
BDBM50282 O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccccc1
BDBM50876 O=C(Cc1nc2ccccc2n(-c2ccccc2)c1=O)c1ccccc1
BDBM53136 CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1
BDBM54587 [O-][N+](=O)c1ccc(cc1)[N+]1=N[C-](CC1c1ccccc1)c1ccccc1 |t:10|
BDBM54591 COc1ccccc1C1CC(=NN1c1ccccc1)c1ccccc1 |c:11|
BDBM54597 Cc1cccc(c1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
BDBM54598 Clc1cccc(c1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
BDBM54599 Clc1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
BDBM54607 CN(C)c1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:12|
BDBM54616 COc1ccccc1N1N=C(CC1c1ccccc1)c1ccccc1 |c:10|
BDBM54618 [O-][N+](=O)c1cccc(c1)C1C[C-](N=[N+]1c1ccccc1)c1ccccc1 |c:13|
BDBM62820 CC(C)C(=O)NCCn1c(C)cc2ccccc12
BDBM61118 COc1ccccc1[N+]1=N[C-](CC1c1ccccc1)c1ccc(cc1)[N+]([O-])=O |t:9|
BDBM67478 c1ccc(cc1)-c1nc(c(o1)-c1ccccc1)-c1ccccc1
BDBM72525 COc1ccc(cc1OC)C1CC(=NN1c1nc(C)c(s1)C(C)=O)c1cccs1 |c:13|
BDBM72686 O=C1N=C(Nc2nc3ccccc3[nH]2)c2ccccc12 |t:2|
BDBM74437 [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)COC(=O)c1cncc(Br)c1 |TLB:5:3:11:6.9.8,THB:5:6:11:3.12.2,2:3:9:1.11.8|
BDBM76483 CCc1cccc2c(c[nH]c12)C(=O)COC(=O)c1ccccc1
BDBM81261 COc1cc(ccc1C=c1c2cc(-c3ccccc3)[n+](C)n2c2ccccc12)N(C)C
BDBM80824 CC(N=Nc1nc2ccccc2o1)c1cc2ccccc2cn1 |w:3.3|
BDBM87745 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NCc1ccc2n(C)c(C)cc2c1
BDBM87865 Cc1cc2cc(CNC(=O)c3cccc(c3)[N+]([O-])=O)ccc2[nH]1
BDBM88709 O=C(Cc1ccccc1)c1ccccn1
BDBM88710 [H]C12CCC([H])(C1)c1c2cc(-c2ccc(F)nc2)c2ccn(C)c12 |TLB:23:7:6:3.2,THB:9:8:6:3.2|
BDBM88711 CCCCCCCCC(c1nc2cc(C)c(C)cc2[nH]1)n1c2ccccc2nc(-c2ccccc2Br)c1=O
BDBM88712 Cc1ccc(cc1)-c1nc2cc(C)c(Br)c(C)n2c1Cc1cccc(Cl)c1
BDBM88713 Cc1cc2nc(c(Cc3cccc(Cl)c3)n2c(C)c1Br)-c1cccc(Br)c1
BDBM88714 COc1ccccc1Cc1c(nc2cc(C)c(Br)c(C)n12)-c1ccc(C)cc1
BDBM88715 COc1ccccc1Cc1c(nc2cc(C)c(Br)c(C)n12)-c1ccc(F)cc1
BDBM88692 Cc1cc2cc(CNC(=O)c3c(C)onc3-c3ccccc3Cl)ccc2n1C
BDBM88693 Cc1cc2ccccc2n1CCNC(=O)COc1ccccc1
BDBM88694 CCC(=O)NCCn1c(C)cc2ccccc12
BDBM88695 Cc1cc2cc(CNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCCC3)ccc2[nH]1
BDBM88696 Cc1cc2ccccc2n1CCNC(=O)Cc1ccccc1
BDBM88697 CCc1cccc2c(c[nH]c12)C(=O)COC(=O)c1ccc(O)cc1
BDBM88698 COc1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1O
BDBM88699 CC1CC2(CCCC2)Nc2c(C)cccc12
BDBM88700 OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1
BDBM88701 COc1ccc(cc1)C(CNC(=O)c1ccc(OC)c(c1)S(=O)(=O)N1CCCC1)N1CCCC1
BDBM88702 CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc2nc(C)sc2c1
BDBM88703 COc1ccc(cc1)C(CNC(=O)c1cc(ccc1C)S(=O)(=O)N1CCCCC1)N1CCCC1
BDBM88704 CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
BDBM88705 COc1ccc(cc1OC)C(=O)OCC(=O)c1c[nH]c2ccccc12
BDBM88706 COc1ccccc1C(CNC(=O)c1ccc(C)c(c1)S(=O)(=O)N1CCCCC1)N1CCCC1
BDBM88707 Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1O
BDBM88708 CN(C)c1ccc(\C=C2\C[N+](C)(C)C\C(=C\c3ccc(cc3)N(C)C)C2=O)cc1
BDBM91540 Cc1csc(n1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:8|
BDBM91541 COc1cccc(c1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:11|
BDBM91542 Clc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:8|
BDBM91543 C1C(N(N=C1c1ccccc1)c1ccccc1)c1ccccc1 |c:3|
BDBM91544 COc1cc(cc(OC)c1OC)C1CC(=NN1c1ccccc1)c1ccccc1 |c:15|
BDBM91545 COc1ccc(cc1OC)C1CC(=NN1c1ccccc1)c1ccccc1 |c:13|
BDBM91546 COc1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1 |t:9|
BDBM91547 O=C(Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1)N1CCCCC1
BDBM91548 C1Oc2ccc(cc2O1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:13|
BDBM91549 Clc1cccc(c1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
BDBM91550 Cc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
BDBM91551 Clc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
BDBM91552 Cc1csc(n1)N1N=C(CC1c1ccc(F)cc1)c1cccs1 |c:8|
BDBM91553 COc1ccc(cc1OC)C1=NN(C(C1)c1ccccc1)c1nc(C)cs1 |t:11|
BDBM91554 Cc1csc(n1)N1N=C(CC1c1ccc(C)cc1)c1cccs1 |c:8|
BDBM91555 Cc1csc(n1)N1N=C(CC1c1cccc(C)c1)c1cccs1 |c:8|
BDBM91556 Cc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:8|
BDBM91557 c1c(nn(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
BDBM91558 O=C(N1CCOCC1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
BDBM91559 COc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:9|
BDBM91560 Fc1ccccc1C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
BDBM91561 Cc1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
BDBM91562 COc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:11|
BDBM91563 C1C(N(N=C1c1ccccc1)c1ccccc1)c1ccco1 |c:3|
BDBM91564 Clc1ccc(cc1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
BDBM91565 O=C(NCc1ccccc1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
BDBM91566 O=C(NC1CCCCC1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
BDBM91567 CN(C)c1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:10|
BDBM91568 O=C(NC1CC1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
BDBM91569 COc1ccc(cc1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
BDBM91570 COc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1nc(C)cs1 |t:9|
BDBM91571 Cc1csc(n1)N1N=C(CC1c1ccccc1)c1ccccc1C |c:8|
BDBM91572 Cc1csc(n1)N1N=C(CC1c1ccccc1)c1ccc(C)cc1 |c:8|
BDBM50064899 COc1ccc(cc1OC)-c1oc2c(OC)c(OC)c(OC)c(O)c2c(=O)c1OC
BDBM50240901 NC(=N)c1ccc2oc(\C=C\C=C\C=C\c3cc4cc(ccc4o3)C(N)=N)cc2c1
BDBM50240902 NC(=N)NN=Cc1ccc(cc1)-c1cc2ccc(C=NNC(N)=N)cc2s1 |w:18.18,4.3|
BDBM50242311 [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
BDBM50242333 CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
BDBM50242334 CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
BDBM50242335 CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
BDBM50242336 [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#6])-[#6])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
BDBM50242337 [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
BDBM50242338 [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
BDBM50242339 [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
BDBM50260291 [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
BDBM50260292 [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
BDBM50260293 [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
BDBM50260294 [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
BDBM50260295 [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O |r|
BDBM50260296 [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
BDBM50260300 C1CN=C(N1)c1cc2ccc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)cc2[nH]1 |c:2,t:25|
BDBM50269745 CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12 |(9.64,-2.77,;8.31,-2,;8.3,-.45,;6.96,.33,;6.95,1.87,;5.62,-.45,;5.62,-2.01,;6.96,-2.78,;4.29,-2.78,;2.96,-2.01,;1.63,-2.79,;.29,-2.02,;-1.04,-2.79,;.29,-.47,;1.62,.3,;1.62,1.84,;2.96,-.47,;4.28,.31,;4.28,1.85,;1.63,-4.32,;2.96,-5.08,;4.29,-4.31,;2.97,-6.62,;1.64,-7.4,;1.64,-8.94,;.3,-6.63,;-1.02,-7.4,;-1.02,-8.94,;-2.35,-6.64,;-3.67,-7.42,;-3.66,-8.96,;-5.01,-6.65,;-5.01,-5.12,;-6.35,-4.35,;-3.68,-4.35,;-2.36,-5.1,;-1.03,-4.33,;.3,-5.1,)|
BDBM50308030 CCOc1ccc(cc1)C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
BDBM50362898 Oc1c(cc(Cl)c2cccnc12)C(Nc1ccccn1)c1ccccc1
BDBM50362899 Oc1c(cc(Cl)c2cccnc12)[C@H](Nc1ccccn1)c1ccccc1 |r|
BDBM50362900 Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc1ccccn1)c1ccccc1 |r|
BDBM50388865 C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@@H](C)Oc3cc12 |r,wU:34.37,18.21,wD:1.0,32.35,(21.64,-13.28,;20.3,-14.04,;18.97,-13.26,;17.62,-14.02,;16.29,-13.25,;14.96,-14.02,;13.62,-13.24,;12.29,-14.01,;10.96,-13.24,;12.29,-15.55,;13.62,-16.32,;13.62,-17.86,;14.96,-15.56,;16.28,-16.33,;16.27,-17.87,;17.62,-15.57,;18.95,-16.35,;18.93,-17.89,;20.29,-15.6,;21.62,-16.38,;13.62,-11.7,;12.29,-10.93,;10.96,-11.7,;12.29,-9.39,;13.62,-8.62,;13.62,-7.08,;14.96,-9.38,;16.28,-8.61,;16.27,-7.07,;17.62,-9.37,;18.95,-8.59,;18.93,-7.05,;20.29,-9.34,;21.62,-8.56,;20.3,-10.9,;21.64,-11.66,;18.97,-11.68,;17.62,-10.92,;16.29,-11.69,;14.96,-10.92,)|
BDBM50388866 CCC[C@H]1Cc2cc3c(c(O)cc(O)c3c(O)c2C(=O)O1)-c1c(O)cc(O)c2c(O)c3C(=O)O[C@@H](CCC)Cc3cc12 |r,wU:3.2,wD:34.37,(18.54,.7,;17.2,1.46,;15.87,.68,;14.54,1.44,;13.2,.66,;11.85,1.42,;10.52,.65,;9.18,1.42,;7.85,.64,;6.51,1.41,;5.18,.64,;6.52,2.96,;7.84,3.73,;7.84,5.27,;9.18,2.96,;10.51,3.74,;10.5,5.28,;11.84,2.98,;13.17,3.77,;13.16,5.31,;14.52,3,;7.85,-.89,;6.52,-1.66,;5.18,-.9,;6.52,-3.2,;7.86,-3.97,;7.87,-5.51,;9.19,-3.19,;10.52,-3.94,;10.52,-5.48,;11.85,-3.17,;13.18,-3.92,;13.2,-5.46,;14.5,-3.14,;14.48,-1.6,;15.81,-.81,;17.15,-1.57,;18.48,-.78,;13.14,-.84,;11.83,-1.63,;10.5,-.88,;9.18,-1.65,)|
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