SMILES for JAK3/JAK1

166 SMILES Strings for JAK3/JAK1

Compound Name

SMILES String

CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@H](C5CC5)C(=O)N5CC(C5)C#N)c4n3)cc12 |r|

CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|

CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)|

BDBM387818

CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-4.33,5.71,;-5.1,4.37,;-6.64,4.37,;-5.87,5.71,;-4.33,3.04,;-5.1,1.71,;-4.33,.37,;-5.1,-.96,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)|

BDBM50527404

CC(C)CN1CCC(CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.29,wD:29.33,(7.39,-23.23,;8.93,-23.24,;9.7,-21.9,;9.69,-24.57,;11.23,-24.57,;12.01,-23.24,;13.54,-23.24,;14.31,-24.58,;13.55,-25.91,;12,-25.91,;15.85,-24.58,;16.62,-25.91,;15.85,-27.24,;18.16,-25.91,;18.93,-27.24,;18.31,-28.64,;19.45,-29.66,;19.45,-31.21,;20.78,-31.98,;22.11,-31.21,;23.59,-31.69,;24.5,-30.43,;23.59,-29.18,;22.11,-29.66,;20.77,-28.9,;20.45,-27.4,;21.48,-26.25,;21.01,-24.79,;22.04,-23.65,;23.55,-23.97,;24.59,-22.83,;26.09,-23.15,;27.6,-23.49,;24.02,-25.44,;23,-26.58,)|

BDBM50267804

CC(C)Oc1ccc(cn1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50146024

CC(C)[C@@H](C)n1cc(-c2cc(n(C)n2)C(C)(C)O)c2[nH]nc(N)c2c1=O |r|

BDBM50505817

CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C

BDBM159748

CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:9.11,7.6,(5.44,2.67,;3.95,2.27,;2.86,3.36,;1.37,2.96,;1.37,4.5,;-.11,3.36,;.97,1.48,;-.51,1.08,;-1.85,1.85,;-2.62,.51,;-1.28,-.26,;-4.1,.12,;-5.19,1.2,;-4.1,-1.42,;-5.44,-2.19,;-5.44,-3.73,;-4.1,-4.5,;-2.77,-3.73,;-1.31,-4.21,;-.4,-2.96,;-1.31,-1.72,;-2.77,-2.19,)|

BDBM332847

CCNC(=O)c1ccc(Nc2cc(nc3CNC(=O)c23)-c2c(F)cccc2F)nc1

BDBM50530397

CCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O

BDBM153159

CCOC(=O)c1c[nH]c2ncnc(-c3cccc(NC(=O)C(C)=C)c3)c12

BDBM50267798

CCOc1ccc(cn1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50021656

CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12

BDBM50567726

CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-n1c(cc2cnc3[nH]ccc3c12)-c1ccc(CO)o1

BDBM50567728

CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-n1c(cc2cnc3[nH]ccc3c12)-c1cccs1

BDBM50021655

CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|

BDBM50585503

CCc1cc(O)c(F)cc1-c1cc(N(C)CCO)c2nc(N)ncc2c1

BDBM50585509

CCc1cc(O)c(F)cc1-c1cc(NC(CO)CO)c2nc(N)ncc2c1

BDBM50585511

CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1

BDBM50585501

CCc1cc(O)c(F)cc1-c1cc(NC2CCN(CC2)C(C)=O)c2nc(N)ncc2c1

BDBM50585512

CCc1cc(O)c(F)cc1-c1cc(NCC2CCN(C)CC2)c2nc(N)ncc2c1

BDBM50585504

CCc1cc(O)c(F)cc1-c1cc(NCCCO)c2nc(N)ncc2c1

BDBM50585510

CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1

BDBM50585502

CCc1cc(O)c(F)cc1-c1cc(NCCO)c2nc(N)ncc2c1

BDBM50585508

CCc1cc(O)c(F)cc1-c1cc(NC[C@@H](C)O)c2nc(N)ncc2c1 |r|

BDBM50585507

CCc1cc(O)c(F)cc1-c1cc(NC[C@H](C)O)c2nc(N)ncc2c1 |r|

BDBM50585505

CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1 |r|

BDBM50585519

CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1 |r|

BDBM50585517

CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1 |r|

BDBM50585518

CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCOCCN(C)C)ncc2c1 |r|

BDBM50585513

CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1 |r|

BDBM50585506

CCc1cc(O)c(F)cc1-c1cc(N[C@H](C)CO)c2nc(N)ncc2c1 |r|

BDBM50585514

CCc1cc(O)c(F)cc1-c1cc(N[C@H]2CCCN(C)C2)c2nc(N)ncc2c1 |r|

BDBM50585500

CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1

BDBM139694

CCc1cc(O)c(F)cc1-c1ccc2c(n[nH]c2c1)-c1nc2CN(CCc2[nH]1)C(=O)c1cnc(cn1)N1CCCCC1

BDBM50530381

CN(C)C(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O

BDBM50593308

CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cn1

BDBM50530386

CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O

BDBM50530398

CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O

BDBM50593317

COc1cc(C)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1

BDBM50593316

COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1

BDBM50593319

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C

BDBM50593320

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F

BDBM50593318

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1OC

BDBM50593311

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1

BDBM50593310

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1OC

BDBM50593312

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(c1)C(F)(F)F

BDBM50593315

COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(c1)C(F)F

BDBM50433254

COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C3)C#N)c2n1 |r|

BDBM50544831

COc1cc(ccc1OCCCN1CCOCC1)-c1cnc2cccc(-c3cc(F)c(CN4CCS(=O)(=O)CC4)c(F)c3)c2n1

BDBM50267849

COc1cc(ccn1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50593313

COc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F

BDBM50267828

COc1ccc(cc1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50267797

COc1ccc(cn1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50433247

COc1ccc2c(nn(C)c2c1)-c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C3)C#N)c2n1 |r|

BDBM50267827

COc1cccc(c1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50267806

COc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50593300

COc1nc2ccc(Nc3nc(Nc4cccc(c4)S(N)(=O)=O)ncc3C)cc2s1

BDBM50530383

CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O

BDBM50433296

C[C@@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C1CC1 |r|

BDBM50433253

C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1cn(C)c2cc(Cl)ccc12)C(=O)N1CC(C1)C#N |r|

BDBM50433239

C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2cc(F)cc(F)c12)C(=O)N1CC(C1)C#N |r|

BDBM50433240

C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2cc(F)ccc12)C(=O)N1CC(C1)C#N |r|

BDBM50433244

C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)cc(F)c12)C(=O)N1CC(C1)C#N |r|

BDBM50433252

C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)ccc12)C(=O)N1CC(C1)C#N |r|

BDBM50433249

C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(F)ccc12)C(=O)N1CC(C1)C#N |r|

BDBM50193995

C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|

BDBM50433297

C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C1CC1 |r|

BDBM50530788

C[C@H](c1ccc(F)cn1)n1c2nc(Nc3cc(Cl)c[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50530781

C[C@H](c1ccc(F)cn1)n1c2nc(Nc3cc(F)c[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50530794

C[C@H](c1ccc(F)cn1)n1c2nc(Nc3ccc[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50545650

C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)c1ncnc2[nH]ccc12 |r|

BDBM50267854

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2cc[nH]n2)C(N)=O)C1(C)C |r|

BDBM50267835

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccc(F)cc2)C(N)=O)C1(C)C |r|

BDBM50267796

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccc(F)nc2)C(N)=O)C1(C)C |r|

BDBM50267848

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccc(cc2)C#N)C(N)=O)C1(C)C |r|

BDBM50267805

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccc(nc2)C#N)C(N)=O)C1(C)C |r|

BDBM50267839

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2cccc(Cl)c2)C(N)=O)C1(C)C |r|

BDBM50267830

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2cccc(F)c2)C(N)=O)C1(C)C |r|

BDBM50267847

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2cccc(c2)C#N)C(N)=O)C1(C)C |r|

BDBM50267826

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2)C(N)=O)C1(C)C |r|

BDBM50267846

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2C#N)C(N)=O)C1(C)C |r|

BDBM50267836

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2Cl)C(N)=O)C1(C)C |r|

BDBM50267829

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccccc2F)C(N)=O)C1(C)C |r|

BDBM141473

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2cccnc2)C(N)=O)C1(C)C |r|

BDBM50267850

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccnc(F)c2)C(N)=O)C1(C)C |r|

BDBM50267856

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccncc2)C(N)=O)C1(C)C |r|

BDBM50267851

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2ccncc2F)C(N)=O)C1(C)C |r|

BDBM50267838

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2cncc(F)c2)C(N)=O)C1(C)C |r|

BDBM50267855

C[C@]1(N)CC[C@@H](Nc2c(cnn3cc(cc23)-c2cncnc2)C(N)=O)C1(C)C |r|

BDBM50530782

Cc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc45)c3n2)c1 |r|

BDBM50267852

Cc1cc(ccn1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50267807

Cc1ccc(cc1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50267837

Cc1ccc(cn1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50567745

Cc1ccc(o1)-c1cc2cnc3[nH]ccc3c2n1-c1cnn(CCCC#N)c1

BDBM50567737

Cc1ccc(s1)-c1cc2cnc3[nH]ccc3c2n1-c1cnn(CCCC#N)c1

BDBM50267808

Cc1cccc(c1)-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50267810

Cc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM141474

Cc1ccncc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50593314

Cc1cnc(Nc2ccc(F)c(c2)C(F)(F)F)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593303

Cc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593307

Cc1cnc(Nc2ccc(cc2)C#N)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593305

Cc1cnc(Nc2ccc(cc2)S(C)(=O)=O)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593301

Cc1cnc(Nc2ccc(cc2)S(N)(=O)=O)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593309

Cc1cnc(Nc2ccc(nc2)N2CCOCC2)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593302

Cc1cnc(Nc2cccc(NS(C)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593306

Cc1cnc(Nc2cccc(c2)C#N)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593304

Cc1cnc(Nc2cccc(c2)S(C)(=O)=O)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593289

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2OC(C)(C)C(=O)Nc2c1

BDBM50593290

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2OC(F)(F)C(=O)Nc2c1

BDBM50593288

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2OCC(=O)Nc2c1

BDBM50593293

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2[nH]c(=O)[nH]c2c1

BDBM50593292

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2[nH]c(=O)oc2c1

BDBM50593296

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2n(C)c(=O)[nH]c2c1

BDBM50593297

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2n(C)c(=O)n(C)c2c1

BDBM50593295

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2n(C)c(=O)oc2c1

BDBM50593291

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2oc(=O)[nH]c2c1

BDBM50593294

Cc1cnc(Nc2cccc(c2)S(N)(=O)=O)nc1Nc1ccc2oc(=O)n(C)c2c1

BDBM50583442

Cc1cnc(Nc2cnn(c2)C(F)F)nc1N1CCC2(CCNC2=O)CC1

BDBM50267853

Cc1cnccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(cnn2c1)C(N)=O |r|

BDBM50530795

Clc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@H]4CCCN(C4)C(=O)CC#N)c3n2)c1 |r|

BDBM50530792

Clc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@H]4CC[C@H](CC#N)CC4)c3n2)c1 |r,wU:16.15,wD:19.19,(27.52,-36.41,;26.19,-37.18,;24.85,-36.4,;23.52,-37.18,;23.53,-38.72,;22.2,-39.49,;24.85,-39.48,;24.85,-41.02,;26.19,-41.79,;26.18,-43.33,;27.52,-44.1,;28.85,-43.33,;30.32,-43.8,;31.23,-42.55,;32.77,-42.55,;30.32,-41.31,;30.79,-39.84,;29.76,-38.71,;30.24,-37.25,;31.75,-36.93,;32.22,-35.47,;33.72,-35.15,;35.22,-34.83,;32.77,-38.07,;32.3,-39.53,;28.85,-41.78,;27.52,-41.02,;26.19,-38.71,)|

BDBM329924

Cn1cc(Nc2nccc(n2)N2C[C@@H]3CC[C@H](C2)N3C(=O)[C@@H]2CC2(F)F)cn1 |r,THB:19:18:11.12.17:15.14|

BDBM305821

Cn1cc(cn1)-c1cn2nccc2c(n1)-c1cnn(c1)[C@@]1(CC#N)C[C@@H](C1)C#N |r,wU:20.23,wD:25.31,(5.9,-6.34,;4.36,-6.34,;3.46,-5.09,;2,-5.57,;2,-7.11,;3.46,-7.59,;.66,-4.8,;-.67,-5.57,;-2.01,-4.8,;-3.47,-5.28,;-4.38,-4.03,;-3.47,-2.78,;-2.01,-3.26,;-.67,-2.49,;.66,-3.26,;-.67,-.95,;.57,-.05,;.1,1.42,;-1.44,1.42,;-1.92,-.05,;-2.53,2.51,;-2.93,1.02,;-4.42,.62,;-5.9,.22,;-3.86,3.28,;-3.09,4.61,;-1.76,3.84,;-3.49,6.1,;-3.89,7.59,)|

BDBM50526450

Cn1nc(cc1C(C)(C)O)-c1nn(C2CCCN(C2)C(=O)C=C)c2ncnc(N)c12

BDBM50526471

Cn1nc(cc1C(C)(C)O)-c1nn(C2CCCN(C2)C(=O)CC#N)c2ncnc(N)c12

BDBM50527410

FC(F)(F)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.23,wD:24.27,(29.58,-41.12,;28.81,-42.46,;27.27,-42.46,;28.03,-41.11,;29.58,-43.79,;31.12,-43.79,;31.89,-45.12,;31.13,-46.45,;33.43,-45.12,;34.21,-46.45,;33.58,-47.85,;34.72,-48.87,;34.72,-50.42,;36.06,-51.19,;37.39,-50.42,;38.86,-50.9,;39.78,-49.64,;38.86,-48.39,;37.39,-48.87,;36.05,-48.11,;35.73,-46.61,;36.76,-45.46,;36.28,-44,;37.32,-42.86,;38.83,-43.18,;39.86,-42.04,;41.37,-42.36,;42.87,-42.7,;39.3,-44.65,;38.27,-45.79,)|

BDBM50602437

FC1(F)C[C@H]1C(=O)N1CC2(C1)CCC(CC2)c1cccc2nc(NC(=O)C3CC3)nn12 |r|

BDBM50530775

Fc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc45)c3n2)c1 |r|

BDBM50527406

Fc1ccc(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1 |r,wU:22.24,wD:25.28,(4.15,-4.61,;4.92,-5.95,;6.47,-5.94,;7.24,-7.28,;6.46,-8.6,;7.24,-9.93,;8.78,-9.93,;9.55,-11.26,;8.78,-12.6,;11.09,-11.26,;11.86,-12.6,;11.24,-14,;12.38,-15.02,;12.38,-16.56,;13.71,-17.33,;15.04,-16.56,;16.52,-17.04,;17.43,-15.79,;16.52,-14.53,;15.04,-15.01,;13.7,-14.25,;13.38,-12.75,;14.41,-11.61,;13.94,-10.15,;14.97,-9,;16.48,-9.33,;17.52,-8.18,;19.02,-8.51,;20.53,-8.84,;16.95,-10.79,;15.93,-11.93,;4.93,-8.62,;4.16,-7.29,)|

BDBM50530774

Fc1ccc2ncc(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)n2c1

BDBM406663

Fc1cccc(F)c1-c1cc(Nc2ccc(cc2)C(=O)N2CCCC2)c2C(=O)NCc2n1

BDBM332942

Fc1cccc(F)c1-c1cc(Nc2ccc(cc2)C(=O)N2CCOCC2)c2C(=O)NCc2n1

BDBM50530784

Fc1cccc2[C@@H](CCOc12)n1c2nc(Nc3cc(Cl)c[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50530787

Fc1cccc2[C@@H](CCOc12)n1c2nc(Nc3ccc[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50567746

N#CCCCn1cc(cn1)-n1c(cc2cnc3[nH]ccc3c12)C1CCC1

BDBM50567735

N#CCCCn1cc(cn1)-n1ccc2cnc3[nH]ccc3c12

BDBM50567733

N#CCCn1cc(cn1)-n1c(cc2cnc3[nH]ccc3c12)-c1cccs1

BDBM50355501

N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|

BDBM50527409

NC(=O)C12CCC(CC1)(CC2)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:30.35,(51.54,-6.32,;52.99,-6.72,;53.36,-8.17,;54.07,-5.78,;55.42,-4.48,;56.49,-4.98,;55.4,-5.91,;55.39,-7.27,;54.08,-7.23,;53.78,-4.37,;52.64,-4.97,;56.73,-6.67,;56.73,-8.21,;55.39,-8.99,;58.06,-8.99,;58.06,-10.53,;56.81,-11.41,;57.26,-12.87,;56.46,-14.2,;57.23,-15.55,;58.77,-15.57,;59.8,-16.73,;61.22,-16.11,;61.08,-14.57,;59.56,-14.23,;58.8,-12.89,;59.29,-11.44,;60.76,-10.98,;61.09,-9.48,;62.57,-9.03,;63.71,-10.07,;65.18,-9.62,;66.31,-10.67,;67.44,-11.72,;63.36,-11.57,;61.9,-12.03,)|

BDBM50530378

NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(=O)NC1CC1

BDBM50530394

NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O

BDBM50261794

NC(=O)c1cnc(Nc2ccccc2)cc1NCc1cccc(NC(=O)C=C)c1

BDBM50463838

NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 |TLB:13:14:22:17.18.19,12:13:22.16.17:19,THB:15:16:19:23.14.13,15:14:22.16.17:19,13:18:22:23.15.14,(62.43,-6.04,;61.1,-6.81,;61.1,-8.35,;59.76,-6.04,;59.75,-4.49,;58.42,-3.73,;57.08,-4.5,;55.61,-4.03,;54.71,-5.28,;55.62,-6.53,;57.09,-6.04,;58.42,-6.82,;58.42,-8.36,;57.14,-9.21,;57.12,-10.75,;56.11,-12.03,;54.69,-11.48,;54.69,-9.88,;55.72,-8.64,;54.38,-9.11,;54.39,-10.61,;53.04,-9.84,;53.19,-11.89,;55.71,-11.09,)|

BDBM50593298

NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1

BDBM50593299

NS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc4oc(=O)[nH]c4c3)n2)c1

BDBM50530783

O=C(CC#N)N1CCC[C@@H](C1)n1c2nc(Nc3ccc[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50530785

O=C(CC#N)N1CCC[C@H](C1)n1c2nc(Nc3ccc[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50527408

O=C(CC1CC1)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:20.23,wD:23.27,(54.26,-42.75,;53.5,-44.08,;51.96,-44.08,;51.18,-42.75,;51.17,-41.21,;49.84,-41.99,;54.27,-45.41,;55.81,-45.41,;56.58,-46.75,;55.96,-48.15,;57.1,-49.17,;57.1,-50.71,;58.43,-51.48,;59.76,-50.71,;61.24,-51.19,;62.15,-49.94,;61.24,-48.68,;59.76,-49.16,;58.42,-48.4,;58.1,-46.9,;59.13,-45.76,;58.66,-44.3,;59.69,-43.15,;61.2,-43.48,;62.23,-42.33,;63.74,-42.66,;65.25,-42.99,;61.67,-44.94,;60.65,-46.08,)|

BDBM50527405

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCC(CC1)N1CCOCC1 |r,wU:15.17,wD:18.21,(59.72,-29.37,;60.49,-28.03,;62.03,-28.03,;62.8,-29.36,;62.18,-30.76,;63.32,-31.78,;63.32,-33.33,;64.65,-34.1,;65.98,-33.33,;67.46,-33.81,;68.37,-32.55,;67.46,-31.3,;65.98,-31.78,;64.64,-31.02,;64.32,-29.52,;65.35,-28.37,;64.88,-26.92,;65.91,-25.77,;67.42,-26.09,;68.45,-24.95,;69.96,-25.28,;71.47,-25.61,;67.89,-27.56,;66.86,-28.7,;59.72,-26.7,;60.49,-25.37,;59.73,-24.04,;58.19,-24.03,;57.41,-25.37,;58.18,-26.71,;57.42,-22.7,;58.2,-21.37,;57.43,-20.04,;55.89,-20.03,;55.12,-21.36,;55.88,-22.7,)|

BDBM387821

O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)|

BDBM50021657

O=C(Nc1nc2CC=CC(c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1 |c:7|

BDBM103727

O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1

BDBM50530793

O=c1[nH]c2cnc(Nc3ccc[nH]c3=O)nc2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:18.20,wD:21.24,(13.29,-42.56,;11.75,-42.56,;10.84,-43.81,;9.37,-43.33,;8.04,-44.11,;6.7,-43.34,;6.71,-41.8,;5.37,-41.02,;5.37,-39.48,;6.71,-38.72,;6.71,-37.18,;5.38,-36.41,;4.04,-37.19,;4.05,-38.73,;2.72,-39.5,;8.04,-41.02,;9.37,-41.79,;10.84,-41.32,;11.31,-39.85,;10.28,-38.72,;10.76,-37.25,;12.27,-36.93,;12.74,-35.48,;14.24,-35.16,;15.74,-34.84,;13.29,-38.08,;12.82,-39.54,)|

BDBM50530796

O=c1[nH]c2cnc(nc2n1C1CCOCC1)-c1cnc2ccc(cn12)C#N

BDBM50544830

OCCn1cc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)cn1

BDBM50530791

O[C@@H]1CC[C@H](c2ccccc12)n1c2nc(Nc3ccc[nH]c3=O)ncc2[nH]c1=O |r|

BDBM50527407

O[C@H]1CC[C@@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,4.7,wD:26.30,1.0,(24.62,-9.21,;26.16,-9.22,;26.93,-10.55,;28.47,-10.56,;29.24,-9.23,;28.47,-7.89,;26.94,-7.89,;30.78,-9.23,;31.55,-10.56,;30.78,-11.9,;33.09,-10.56,;33.86,-11.89,;33.24,-13.29,;34.38,-14.31,;34.38,-15.86,;35.71,-16.63,;37.04,-15.86,;38.52,-16.34,;39.43,-15.08,;38.52,-13.83,;37.04,-14.31,;35.7,-13.55,;35.38,-12.05,;36.41,-10.9,;35.93,-9.45,;36.97,-8.3,;38.48,-8.62,;39.51,-7.48,;41.02,-7.81,;42.53,-8.14,;38.95,-10.09,;37.92,-11.23,)|

BDBM50565986

[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC

BDBM50530391

[2H]C([2H])([2H])NC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O

BDBM50507816

[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC

BDBM50595843

[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC |r|

BDBM50519523

[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O

BDBM50585515

[H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(cc3cnc(N)nc13)-c1cc(F)c(O)cc1CC)N2 |r|

BDBM50585516

[H][C@]12CC[C@]([H])(C[C@H](C1)Nc1cc(cc3cnc(N)nc13)-c1cc(F)c(O)cc1CC)N2 |r|