72 SMILES Strings for Cysteine proteinase falcipain 2a

Compound Name
SMILES String
OCCCc1sc(C=CC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1 |w:7.6|
OCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
O=CCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
NC(=O)CCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
NC(=O)CCc1sc(NC(=O)CSCCCc2ccccc2)nc1\C=C\c1ccccc1
OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
CC(=O)OCc1nc(CCC(=O)CSCCCc2ccccc2)sc1CCc1ccccc1
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
O[C@@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CN1CCOCC1 |r|
CC(=O)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 |r|
O[C@@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CSCCCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1C2CC(C=C2)C1NC(=O)OCc1ccccc1 |r,c:21|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1 |r|
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1C2CC(C=C2)C1NC(=O)OCc1ccccc1 |r,c:24|
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1(CCSCC1)NC(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1(CCC(=O)CC1)NC(=O)OCc1ccccc1 |r|
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)C1(CCSCC1)NC(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 |r|
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)OCc1ccccc1 |r,c:19|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1 |r|
CC(=O)OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1 |r|
CC1(C)OC[C@H](N1C(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO |r|
CC(=O)SCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
O=C(CSCCCc1ccccc1)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)C4CCCCC4)cc3)ccc2n1
O=C(CCc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)Nc1ccc2OCCOc2c1
CCc1nnc(NC(=O)CCc2ccc(cc2)S(=O)(=O)Nc2ccc(F)cc2)s1
CC(C)(C)C1CCC(CC1)C(=O)NCCc1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1 |(84.35,-2.13,;83.02,-1.37,;83.01,.18,;84.34,-.58,;81.68,-2.14,;81.69,-3.68,;80.36,-4.45,;79.03,-3.69,;79.01,-2.15,;80.35,-1.38,;77.7,-4.47,;77.71,-6.01,;76.36,-3.71,;75.04,-4.49,;73.7,-3.73,;72.37,-4.51,;72.38,-6.05,;71.05,-6.83,;69.71,-6.06,;68.39,-6.84,;67.05,-6.08,;65.72,-6.86,;65.73,-8.41,;64.39,-9.18,;63.06,-8.41,;61.72,-9.19,;60.39,-8.42,;59.06,-9.19,;60.39,-6.88,;61.72,-6.11,;61.72,-4.57,;63.06,-6.87,;64.38,-6.1,;69.7,-4.53,;71.02,-3.75,)|
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)Cc4ccccc4)cc3)ccc2n1
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5OCOc5c4)cc3)ccc2n1
COc1cccc(c1)C(=O)NCCc1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(F)cc4)cc3)ccc2n1
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(cc4)[N+]([O-])=O)cc3)ccc2n1
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccs4)cc3)ccc2n1
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)CCc4ccccc4)cc3)ccc2n1
[#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#8]-[#6@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc(Cl)cc4F)cc3)ccc2n1
O[C@H](\C=C\C(O)=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
CCOC(=O)\C=C\C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
CCOC(=O)\C=C\C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
CCOC(=O)\C=C\C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
CCOC(=O)\C=C\C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
CCOC(=O)\C=C\[C@@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
CCOC(=O)\C=C\[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Nc1ncc(NCc2ccc(CCNC(=O)c3ccc(F)cc3)cc2)c(N)n1
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(\C=C\P(=O)(OCC)OCC)c1ccccc1)[C@@H]2C)O4 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)NC(\C=C\P(=O)(OCC)OCC)c1ccccc1)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(\C=C\P(=O)(OCC)OCC)c1ccccc1)[C@@H]2C)O4 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(\C=C\P(=O)(OCC)OCC)c1ccccc1)[C@@H]2C)O4 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(\C=C\P(=O)(OCC)OCC)c1ccccc1)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(\C=C\P(=O)(OCC)OCC)c1ccccc1)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@]4(C)OO[C@@]13[C@]([H])(O[C@H](O)[C@@H]2C)O4 |r|
CCOP(=O)(OCC)\C=C\C(N)c1ccccc1
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)OC)[C@@H]2C)O4 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)OC)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)[C@@H]2C)O4 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H]2C)O4 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](\C=C\P(=O)(OCC)OCC)c1ccccc1)[C@@H]2C)O4 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](\C=C\P(=O)(OCC)OCC)c1ccccc1)[C@@H]2C)O4 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](\C=C\P(=O)(OCC)OCC)c1ccccc1)[C@@H]2C)O4 |r|
[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](\C=C\P(=O)(OCC)OCC)c1ccccc1)[C@@H]2C)O4 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](\C=C\P(=O)(OCC)OCC)c1ccccc1)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|
[H][C@]1(C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](\C=C\P(=O)(OCC)OCC)c1ccccc1)O[C@H]1O[C@]2([H])O[C@@]3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@H]1C)[C@@]24OO3 |r|