SMILES for Cathepsin L2

208 SMILES Strings for Cathepsin L2

Compound Name

SMILES String

BDBM50201703

Br[C@H]1CCN2C[C@@H]1OC2=O

BDBM50336047

CC(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1

BDBM12311

CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|

BDBM93451

CC(C)(C)Oc1ccc(cc1)-c1cc(=O)c2ccc(Oc3ccccc3)cc2o1

BDBM50326055

CC(C)(C)[C@@H]1NC(=O)OCC(C)(C)CCCCc2cccc3CN(Cc23)C(=O)O[C@@H]2C[C@H](N(C2)C1=O)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|

BDBM50255753

CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|

BDBM50201699

CC(C)CO[C@H]1CCN2C[C@H]1OC2=O

BDBM19769

CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|

BDBM19778

CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|

BDBM50331767

CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(N)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N |r|

BDBM50331769

CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N |r|

BDBM50331768

CC(C)[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@@H](O)C(F)F)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N |r|

BDBM31991

CC(C)c1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1 |r|

BDBM50331554

CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)N(C)C

BDBM50331556

CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1

BDBM103363

CC1(C)CCC(CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12 |r|

BDBM50331557

CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1

BDBM50331555

CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1

BDBM50385978

CCCCCCCCCCCc1cc(O)c2ccccc2n1

BDBM50385981

CCCCCCc1ccc(cc1)-c1cc(O)c2ccccc2n1

BDBM50385976

CCCCOc1ccc(cc1)-c1cc(O)c2ccccc2n1

BDBM50169487

CCCC[C@H](NC(=O)OC(Cc1nnc(o1)-c1ccc(F)cc1)C(C)(C)C)C(=O)C(=O)N[C@H]1CCCNC1=O

BDBM50165423

CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 |TLB:8:9:15:12.13|

BDBM50165420

CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1 |wD:4.4,24.27,TLB:18:17:15:12.11.13,THB:13:12:9:14.16.15,13:14:9:12.11.18,8:9:15:12.11.13,18:12:9.17.16:15,(1.45,-4.67,;2.78,-3.9,;2.78,-2.36,;4.11,-1.59,;4.11,-.05,;2.78,.72,;1.45,-.05,;1.45,-1.59,;.12,.72,;-1.21,-.05,;-1.23,-1.57,;-2.63,-1.92,;-3.96,-1.43,;-5.15,-2.71,;-3.66,-2.29,;-2.24,-2.85,;-3.66,-.7,;-2.61,.53,;-3.96,.06,;5.44,.72,;5.44,2.26,;6.77,-.05,;6.77,-1.59,;8.12,.72,;9.45,-.05,;10.79,.72,;9.45,-1.59,;8.1,-2.34,;8.1,-3.88,;9.45,-4.65,;10.79,-3.88,;10.78,-2.34,)|

BDBM50165426

CCCC[C@H](NC(=O)OC1CC2CCC1C2)C(=O)C(=O)N[C@H](C)c1ccccc1 |TLB:8:9:15:13.12|

BDBM50165422

CCCC[C@H](NC(=O)OC1C[C@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50165427

CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50165424

CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50169490

CCCC[C@H](NC(=O)O[C@H](CN1CCN(C1=O)c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1

BDBM50169484

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(F)cc1)C(C)(C)C)C(=O)C(=O)NCc1cccnc1

BDBM50169483

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(F)cc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50169491

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(F)cc1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1

BDBM50169488

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O

BDBM50169492

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50169482

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1

BDBM50169496

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50169486

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccccc1)C(C)(C)CC)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50169481

CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccccc1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50169495

CCCC[C@H](NC(=O)O[C@H](Cn1cc(cn1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1

BDBM50169489

CCCC[C@H](NC(=O)O[C@H](Cn1ccc(n1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NCc1ccno1

BDBM50169485

CCCC[C@H](NC(=O)O[C@H](Cn1ccc(n1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1ccccn1

BDBM19783

CCCC[C@H](NC(=O)O[C@H](Cn1ccc(n1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1 |r|

BDBM50169493

CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1

BDBM50169497

CCCC[C@H](NC(=O)O[C@H](Cn1cnc(c1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)Nc1nccs1

BDBM50165425

CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc12)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50165428

CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc12)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50165421

CCCC[C@H](NC(=O)O[C@H]1C[C@@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1

BDBM50385977

CCCCc1ccc(cc1)-c1cc(O)c2ccccc2n1

BDBM50326056

CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r|

BDBM50323244

CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1

BDBM50033762

CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|

BDBM31990

CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1 |r|

BDBM50385975

CCc1ccc(cc1)-c1cc(O)c2ccccc2n1

BDBM50336043

CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1

BDBM50323247

CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)cnc2c(n1)C#N

BDBM50201707

CN1CC(COc2cccc(C)c2C)OC1=O |w:3.3|

BDBM50336042

CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1

BDBM50331553

CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F

BDBM50302107

COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O |r|

BDBM453329

COC(C)(C)C(=O)NC(CCCCN)C(=O)COc1c(F)ccc(F)c1F

BDBM50602544

COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1CCN(C)CC1 |r,t:2|

BDBM50602542

COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCN(C)CC1 |r,t:2|

BDBM50602543

COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|

BDBM50602545

COC1=CC(=O)N([C@H]1Cc1c[nH]c2ccccc12)C(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C |r,t:2|

BDBM50414641

COCc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1

BDBM50336486

COc1c(O)c2CC(O)C(C)(C)Oc2c2c1n(C)c1c(O)cccc1c2=O

BDBM50336480

COc1c(O)cc(O)c2c1n(C)c1c(O)cccc1c2=O

BDBM50336482

COc1c(OC)c(OC)c2n(C)c3c(O)cccc3c(=O)c2c1O

BDBM50336484

COc1c2OC(C)(C)C=Cc2c(O)c2c1n(C)c1c(O)cccc1c2=O |c:8|

BDBM50336485

COc1c2OC(Cc2c(O)c2c1n(C)c1c(O)cccc1c2=O)C(C)(C)O

BDBM50385964

COc1cc(C(O)=O)c(Nc2ccc(OCc3ccccc3)c(c2)[N+]([O-])=O)c(OC)c1OC

BDBM50385965

COc1cc(Nc2cc(F)c(F)cc2C(O)=O)ccc1OCc1ccccc1

BDBM50385962

COc1cc(Nc2cc3ccccc3cc2C(O)=O)ccc1OCc1ccccc1

BDBM50385982

COc1cc(Nc2ccccc2C(O)=O)ccc1OCc1ccccc1

BDBM50336481

COc1cc(O)c2c(c1OC)n(C)c1c(O)cccc1c2=O

BDBM93442

COc1cc(OC)c2c(c1)oc(cc2=O)-c1ccc(OC)c(OC)c1OC

BDBM93443

COc1cc(OC)c2c(c1)oc(cc2=O)-c1ccc(cc1)-c1ccccc1

BDBM50385969

COc1cc2[nH]c3cc(F)c(F)cc3c(=O)c2cc1OCc1ccccc1

BDBM50385970

COc1cc2[nH]c3ccccc3c(=O)c2cc1OCc1ccccc1

BDBM93446

COc1ccc(-c2cc(=O)c3cc(F)ccc3o2)c(OC)c1OC

BDBM93434

COc1ccc(C(=O)\C=C\c2ccc(OC)cc2OC)c(O)c1

BDBM50385960

COc1ccc(Nc2ccc(cc2C(O)=O)[N+]([O-])=O)cc1

BDBM69369

COc1ccc(Nc2ccccc2C(O)=O)cc1

BDBM93441

COc1ccc(c(OC)c1)-c1cc(=O)c2c(OC)cc(OC)cc2o1

BDBM93438

COc1ccc(c(OC)c1)-c1cc(=O)c2cc(Br)ccc2o1

BDBM93445

COc1ccc(c(OC)c1)-c1cc(=O)c2cc(F)ccc2o1

BDBM93448

COc1ccc(c(OC)c1)-c1cc(=O)c2cc(OC)ccc2o1

BDBM93444

COc1ccc(cc1)-c1cc(=O)c2cc(F)ccc2o1

BDBM49933

COc1ccc(cc1)-c1cc(=O)c2cc(OC)ccc2o1

BDBM50385967

COc1ccc2[nH]c3ccc(cc3c(=O)c2c1)[N+]([O-])=O

BDBM93449

COc1ccc2oc(cc(=O)c2c1)-c1ccc(OC)c(OC)c1OC

BDBM93450

COc1ccc2oc(cc(=O)c2c1)-c1ccc(cc1)-c1ccccc1

BDBM50385963

COc1cccc(C(O)=O)c1Nc1ccc(OCc2ccccc2)c(OC)c1

BDBM50385985

COc1cccc(C(O)=O)c1Nc1ccc(OCc2ccccc2)c(c1)[N+]([O-])=O

BDBM50385986

COc1cccc(C(O)=O)c1Nc1ccccc1

BDBM93437

COc1cccc(Cl)c1-c1cc(=O)c2ccc(F)cc2o1

BDBM93435

COc1cccc(Cl)c1\C=C\C(=O)c1ccc(F)cc1O

BDBM93436

COc1cccc(\C=C\C(=O)c2ccc(Oc3ccccc3)cc2O)c1

BDBM103352

C[C@H]1CCC(CC1)[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,27.29,22.24,wD:1.0,(.08,4.62,;.08,3.08,;-1.25,2.31,;-1.25,.77,;.08,,;1.42,.77,;1.42,2.31,;.08,-1.54,;-1.25,-2.31,;-2.58,-1.54,;-2.58,,;-3.92,-2.31,;-5.25,-1.54,;-6.59,-2.31,;-6.59,-3.85,;-5.25,-4.62,;-3.92,-3.85,;1.42,-2.31,;1.42,-3.85,;2.75,-1.54,;2.75,,;4.22,.48,;5.12,-.77,;6.59,-1.25,;6.59,-2.79,;5.12,-3.26,;4.35,-4.6,;4.22,-2.02,)|

BDBM103367

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1ccnc1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,33.36,28.31,4.4,wD:26.29,1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.84,1.81,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|

BDBM103366

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1ccnc1)C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,33.36,28.31,4.4,wD:26.29,1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.84,1.81,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|

BDBM103359

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,32.35,27.30,4.4,wD:1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|

BDBM103362

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,33.36,28.31,4.4,26.29,wD:1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.84,1.81,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|

BDBM103361

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,33.36,28.31,4.4,wD:26.29,1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.84,1.81,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|

BDBM103360

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1cccc(c1)-n1cnnn1)C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,33.36,28.31,4.4,wD:26.29,1.0,(1.93,4.62,;1.93,3.08,;.6,2.31,;.6,.77,;1.93,,;3.27,.77,;3.27,2.31,;1.93,-1.54,;.6,-2.31,;-.73,-1.54,;-.73,,;-2.07,-2.31,;-2.07,-3.85,;-3.4,-4.62,;-4.73,-3.85,;-4.73,-2.31,;-3.4,-1.54,;-6.07,-1.54,;-7.53,-2.02,;-8.44,-.77,;-7.53,.48,;-6.07,,;3.27,-2.31,;3.27,-3.85,;4.6,-1.54,;4.6,,;6.07,.48,;6.84,1.81,;6.97,-.77,;8.44,-1.25,;8.44,-2.79,;6.97,-3.26,;6.2,-4.6,;6.07,-2.02,)|

BDBM103355

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1ccccc1)C(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,28.30,23.25,4.4,21.23,wD:1.0,(.08,4.62,;.08,3.08,;-1.25,2.31,;-1.25,.77,;.08,,;1.42,.77,;1.42,2.31,;.08,-1.54,;-1.25,-2.31,;-2.58,-1.54,;-2.58,,;-3.92,-2.31,;-5.25,-1.54,;-6.59,-2.31,;-6.59,-3.85,;-5.25,-4.62,;-3.92,-3.85,;1.42,-2.31,;1.42,-3.85,;2.75,-1.54,;2.75,,;4.22,.48,;4.99,1.81,;5.12,-.77,;6.59,-1.25,;6.59,-2.79,;5.12,-3.26,;4.35,-4.6,;4.22,-2.02,)|

BDBM103354

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1ccccc1)C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,28.30,23.25,4.4,wD:21.23,1.0,(.08,4.62,;.08,3.08,;-1.25,2.31,;-1.25,.77,;.08,,;1.42,.77,;1.42,2.31,;.08,-1.54,;-1.25,-2.31,;-2.58,-1.54,;-2.58,,;-3.92,-2.31,;-5.25,-1.54,;-6.59,-2.31,;-6.59,-3.85,;-5.25,-4.62,;-3.92,-3.85,;1.42,-2.31,;1.42,-3.85,;2.75,-1.54,;2.75,,;4.22,.48,;4.99,1.81,;5.12,-.77,;6.59,-1.25,;6.59,-2.79,;5.12,-3.26,;4.35,-4.6,;4.22,-2.02,)|

BDBM103353

C[C@H]1CC[C@@H](CC1)[C@H](NC(=O)c1ccccc1)C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@@H]12 |r,wU:7.8,28.30,23.25,4.4,wD:21.23,1.0,(.08,4.62,;.08,3.08,;-1.25,2.31,;-1.25,.77,;.08,,;1.42,.77,;1.42,2.31,;.08,-1.54,;-1.25,-2.31,;-2.58,-1.54,;-2.58,,;-3.92,-2.31,;-5.25,-1.54,;-6.59,-2.31,;-6.59,-3.85,;-5.25,-4.62,;-3.92,-3.85,;1.42,-2.31,;1.42,-3.85,;2.75,-1.54,;2.75,,;4.22,.48,;4.99,1.81,;5.12,-.77,;6.59,-1.25,;6.59,-2.79,;5.12,-3.26,;4.35,-4.6,;4.22,-2.02,)|

BDBM31989

Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)s1 |r|

BDBM31986

Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1 |r|

BDBM31980

Cc1cc(C)cc(c1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N |r|

BDBM31978

Cc1ccc(C)c(c1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N |r|

BDBM50385980

Cc1ccc(cc1)-c1cc(O)c2ccccc2n1

BDBM31974

Cc1ccc(cc1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N |r|

BDBM31984

Cc1ccc2cc(C)cc(C(=O)N[C@@H](Cc3cccc(Cl)c3)C(=O)NCC#N)c2c1 |r|

BDBM31979

Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1C |r|

BDBM31993

Cc1cccc(C[C@H](NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1 |r|

BDBM50201704

Cc1cccc(O[C@@H]2CCNC[C@@H]2O)c1C

BDBM50201706

Cc1cccc(O[C@@H]2CCNC[C@H]2O)c1C

BDBM50201698

Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C

BDBM50201701

Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C

BDBM31975

Cc1cccc(c1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N |r|

BDBM31976

Cc1ccccc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N |r|

BDBM31987

Cc1nc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)o1 |r|

BDBM31988

Cc1nc(C)c(s1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N |r|

BDBM31985

Cc1nn(C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N |r|

BDBM50336045

Cc1nnc(CN2CCC(CCOc3ccc(cc3C(F)(F)F)-c3cc4n(C)cnc4c(n3)C#N)CC2)o1

BDBM50414639

Cc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1

BDBM50414640

Cc1nnc(s1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1

BDBM50336044

Cc1noc(C)c1CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1

BDBM50336046

Cc1noc(CN2CCC(CCOc3ccc(cc3C(F)(F)F)-c3cc4n(C)cnc4c(n3)C#N)CC2)n1

BDBM103365

Cl[C@@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1ccnc1)C1CCCCC1 |r|

BDBM103364

Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1ccnc1)C1CCCCC1 |r|

BDBM103358

Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1 |r|

BDBM103351

Cl[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1ccccc1)C1CCCCC1 |r|

BDBM31972

Clc1cccc(C[C@H](NC(=O)C2=CCCCC2)C(=O)NCC#N)c1 |r,t:11|

BDBM31971

Clc1cccc(C[C@H](NC(=O)C2CCCCC2)C(=O)NCC#N)c1 |r|

BDBM31973

Clc1cccc(C[C@H](NC(=O)C2CCCCCC2)C(=O)NCC#N)c1 |r|

BDBM31977

Clc1cccc(C[C@H](NC(=O)c2cccc(Cl)c2)C(=O)NCC#N)c1 |r|

BDBM31982

Clc1cccc(C[C@H](NC(=O)c2cccc3CCCCc23)C(=O)NCC#N)c1 |r|

BDBM31981

Clc1cccc(C[C@H](NC(=O)c2cccc3ccccc23)C(=O)NCC#N)c1 |r|

BDBM31970

Clc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1 |r|

BDBM31983

Clc1cccc(C[C@H](NC(=O)c2ccnc3ccccc23)C(=O)NCC#N)c1 |r|

BDBM50336483

Cn1c2c(O)cccc2c(=O)c2c(O)cc3OC(C)(C)C=Cc3c12 |c:21|

BDBM50414629

Cn1cc(cn1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1

BDBM50414624

Cn1cc(cn1)-c1cccc(CC(NC(=O)c2ccccc2)C(=O)NCC#N)c1

BDBM50336048

Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(CC2)S(C)(=O)=O)c(c1)C(F)(F)F)C#N

BDBM50336041

Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(Cc3ncco3)CC2)c(c1)C(F)(F)F)C#N

BDBM50323250

Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N

BDBM50414644

Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CCN)o1)C(=O)NCC#N)C(C)(C)C

BDBM50414643

Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CN)o1)C(=O)NCC#N)C(C)(C)C

BDBM50414642

Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CO)o1)C(=O)NCC#N)C(C)(C)C

BDBM50414637

Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnco1)C(=O)NCC#N)C(C)(C)C

BDBM50414638

Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nncs1)C(=O)NCC#N)C(C)(C)C

BDBM31992

Cn1nc(cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N)C(C)(C)C |r|

BDBM50414625

Cn1nccc1-c1cccc(CC(NC(=O)c2ccccc2)C(=O)NCC#N)c1

BDBM210853

FC(F)(F)c1ccc2c(OCCCCOc3ccc(C[C@H](NC2=O)C(=O)NC2(CC2)C#N)cc3Cl)c1 |r|

BDBM103357

F[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1cccc(c1)-n1cnnn1)C1CCCCC1 |r|

BDBM103350

F[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c1ccccc1)C1CCCCC1 |r|

BDBM50385973

Fc1cc2[nH]c3ccc(OCc4ccccc4)cc3c(=O)c2cc1F

BDBM93439

Fc1ccc2c(c1)oc(cc2=O)-c1c(F)cccc1Cl

BDBM93447

Fc1ccc2oc(cc(=O)c2c1)-c1ccc(cc1)-c1ccccc1

BDBM453318

NCCCCC(NC(=O)C1CCCC1)C(=O)COC(C(F)(F)F)C(F)(F)F

BDBM453289

NCCCCC(NC(=O)C1CCCC1)C(=O)COc1c(F)cccc1F

BDBM453331

NCCCCC(NC(=O)c1ccc(F)nc1)C(=O)COc1ccon1

BDBM453330

NCCCCC(NC(=O)c1ccccn1)C(=O)COc1c(F)ccc(F)c1F

BDBM397464

NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F |r|

BDBM453275

NCCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)ccc(F)c1F |r|

BDBM34544

O=C(NC(CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12)c1ccccc1 |r|

BDBM50414631

O=C(NCC#N)C(Cc1cccc(c1)-c1cc[nH]n1)NC(=O)c1ccccc1

BDBM50414632

O=C(NCC#N)C(Cc1cccc(c1)-c1ccccn1)NC(=O)c1ccccc1

BDBM50414627

O=C(NCC#N)C(Cc1cccc(c1)-c1cccnc1)NC(=O)c1ccccc1

BDBM50414633

O=C(NCC#N)C(Cc1cccc(c1)-c1cccnn1)NC(=O)c1ccccc1

BDBM50414626

O=C(NCC#N)C(Cc1cccc(c1)-c1ccncc1)NC(=O)c1ccccc1

BDBM50414634

O=C(NCC#N)C(Cc1cccc(c1)-c1ccnnc1)NC(=O)c1ccccc1

BDBM50414630

O=C(NCC#N)C(Cc1cccc(c1)-c1cn[nH]c1)NC(=O)c1ccccc1

BDBM50414628

O=C(NCC#N)C(Cc1cccc(c1)-c1cncnc1)NC(=O)c1ccccc1

BDBM50414635

O=C(NCC#N)C(Cc1cccc(c1)-c1nnco1)NC(=O)c1ccccc1

BDBM50414636

O=C(NCC#N)C(Cc1cccc(c1)-c1nncs1)NC(=O)c1ccccc1

BDBM103356

O=C(N[C@@H](C1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12)c1cccc(c1)-n1cnnn1 |r|

BDBM103349

O=C(N[C@@H](C1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12)c1ccccc1 |r|

BDBM103348

O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@@H]12)c1ccccc1 |r|

BDBM50201705

O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1

BDBM50201700

O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1

BDBM50385966

O=c1c2ccccc2[nH]c2cc(OCc3ccccc3)ccc12

BDBM93440

O=c1cc(oc2cc(Oc3ccccc3)ccc12)-c1ccc(cc1)-c1ccccc1

BDBM50385987

OC(=O)c1cc(F)c(F)cc1Nc1ccc(OCc2ccccc2)c(c1)[N+]([O-])=O

BDBM50385988

OC(=O)c1cc(F)c(F)cc1Nc1ccc(OCc2ccccc2)cc1

BDBM50385983

OC(=O)c1cc(ccc1Nc1ccc(OCc2ccccc2)cc1)[N+]([O-])=O

BDBM50385990

OC(=O)c1cc(ccc1Nc1cccc(OCc2ccccc2)c1)[N+]([O-])=O

BDBM50385961

OC(=O)c1cc(ccc1Nc1ccccc1)[N+]([O-])=O

BDBM50385984

OC(=O)c1cc2ccccc2cc1Nc1ccc(OCc2ccccc2)c(c1)[N+]([O-])=O

BDBM50385989

OC(=O)c1ccccc1Nc1ccc(OCc2ccccc2)c(c1)[N+]([O-])=O

BDBM35910

OC(=O)c1ccccc1Nc1cccc(OCc2ccccc2)c1

BDBM50519378

O[C@@H]1[C@@H]([C@@H]([C@H](c2ccc(O)cc2)c2cc(O)c(O)cc12)C(=O)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1 |r|

BDBM50519377

O[C@H]1c2cc(O)c(O)cc2[C@H]([C@H](C(=O)c2ccc(O)cc2O)[C@@]1(O)C(=O)c1ccc(O)cc1)c1ccc(O)cc1 |r|

BDBM50385979

Oc1cc(nc2ccccc12)-c1ccc(F)cc1

BDBM48563

Oc1cc(nc2ccccc12)-c1ccccc1

BDBM50385974

Oc1cc(nc2ccccc12)-c1ccco1

BDBM50519381

Oc1ccc(cc1)[C@H]1[C@H](C2C(Oc3cc(O)ccc3C2=O)c2cc(O)c(O)cc12)C(=O)c1ccc(O)cc1O |r|

BDBM50201702

S=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1

BDBM50336477

[#6]-[#8]-c1c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c(-[#8])c2c1n(-[#6])c1c(-[#8])ccc(-[#6]\[#6]=[#6](\[#6])-[#6])c1c2=O

BDBM50336478

[#6]-[#8]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c2c1n(-[#6])c1c(-[#8])cccc1c2=O

BDBM50336479

[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2c1n(-[#6])c1c(-[#8])cccc1c2=O

BDBM50336476

[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2n(-[#6])c3c(-[#8])ccc(-[#6]\[#6]=[#6](\[#6])-[#6])c3c(=O)c2c1-[#8]

BDBM50385971

[O-][N+](=O)c1ccc2[nH]c3cc(OCc4ccccc4)ccc3c(=O)c2c1

BDBM50385972

[O-][N+](=O)c1ccc2[nH]c3ccc(OCc4ccccc4)cc3c(=O)c2c1

BDBM50385968

[O-][N+](=O)c1ccc2[nH]c3ccccc3c(=O)c2c1