SMILES for Aldehyde dehydrogenase 1A1

368 SMILES Strings for Aldehyde dehydrogenase 1A1

Compound Name

SMILES String

BDBM50555608

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c23)cc1

BDBM50555599

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc23)cc1

BDBM50555609

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c23)cc1

BDBM50555602

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc23)cc1

BDBM50555610

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c23)cc1

BDBM50555604

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)ccc23)cc1

BDBM50555606

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(ccc23)C(F)(F)F)cc1

BDBM50555601

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cccc(Br)c23)cc1

BDBM50555603

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cccc(Cl)c23)cc1

BDBM50555605

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cccc(F)c23)cc1

BDBM50555607

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cccc(c23)C(F)(F)F)cc1

BDBM50555600

Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1

BDBM50555620

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cc(Br)cc(Br)c-23)cc1

BDBM50555612

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cc(Br)ccc-23)cc1

BDBM50555621

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cc(Cl)cc(Cl)c-23)cc1

BDBM50555614

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cc(Cl)ccc-23)cc1

BDBM50555622

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cc(F)cc(Br)c-23)cc1

BDBM50555616

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cc(F)ccc-23)cc1

BDBM50555618

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cc(ccc-23)C(F)(F)F)cc1

BDBM50555613

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cccc(Br)c-23)cc1

BDBM50555615

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cccc(Cl)c-23)cc1

BDBM50555617

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cccc(F)c-23)cc1

BDBM50555619

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3cccc(c-23)C(F)(F)F)cc1

BDBM50555611

Br.[#7]-[#6](=[#7])[Se;v2][#6]-c1ccc(-[#6]-[#7]-2-[#6](=O)-[#6](=O)-c3ccccc-23)cc1

BDBM50448802

Brc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1

BDBM50448792

Brc1ccc2N(CN3CCN(Cc4ccc5OCOc5c4)CC3)C(=O)C(=O)c2c1

BDBM50448805

Brc1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1

BDBM617003

C=CCCCCNC(=S)SSC(=S)NCCCC=C

BDBM50456258

CC(=O)C1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)c1ccccc1

BDBM50456279

CC(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N

BDBM50456231

CC(=O)N1CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50003042

CC(=O)ON(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1

BDBM50065930

CC(=O)ON(C(C)=O)S(C)(=O)=O

BDBM50065929

CC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1

BDBM50034996

CC(=O)ON1C(=O)c2ccccc2S1(=O)=O

BDBM50366597

CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O

BDBM50456312

CC(C)(C#N)c1ccc(c(F)c1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O |(35.43,.37,;34.1,-.41,;34.1,1.13,;32.77,.34,;31.42,1.11,;34.11,-1.96,;32.77,-2.73,;32.77,-4.28,;34.1,-5.03,;35.44,-4.27,;36.77,-5.04,;35.44,-2.73,;34.11,-6.57,;32.78,-7.34,;32.78,-8.89,;34.11,-9.66,;35.44,-8.88,;36.78,-9.65,;38.11,-8.87,;38.11,-7.32,;39.43,-6.54,;36.77,-6.56,;35.44,-7.34,;31.45,-6.57,;31.45,-5.03,;30.11,-7.34,;28.77,-6.56,;27.45,-7.32,;27.44,-8.86,;28.77,-9.64,;30.11,-8.87,;26.1,-9.63,;24.76,-8.85,;26.86,-10.96,;25.33,-10.95,)|

BDBM50456228

CC(C)(C#N)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50456217

CC(C)(C#N)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O

BDBM50456263

CC(C)(C)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50456262

CC(C)(C)c1ccc(cc1)-c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O

BDBM50456318

CC(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N

BDBM50572091

CC(C)C(=O)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C)c2)CC1

BDBM223451

CC(C)C(=O)Nc1ccc(Nc2ccc(cc2[N+](O)=O)S(C)(=O)=O)cc1

BDBM109222

CC(C)C(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1

BDBM50567367

CC(C)C(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1

BDBM50076552

CC(C)CCn1c(CN(C)Cc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12

BDBM50076551

CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12

BDBM50076550

CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12

BDBM50456226

CC(C)CCn1c(CN2CCN(CC2)C(=O)C2CC2)nc2n(C)c(=O)n(C)c(=O)c12

BDBM30972

CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12

BDBM50601402

CC(C)CCn1c(CN2CCN(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12

BDBM50076553

CC(C)CCn1c(CN2CCOCC2)nc2n(C)c(=O)n(C)c(=O)c12

BDBM50570515

CC(C)CN(CC(C)C)C(=S)SSC(=S)N(CC(C)C)CC(C)C

BDBM50555842

CC(C)N(C(C)C)C(=S)SSC(=S)N(C(C)C)C(C)C

BDBM50570513

CC(C)N(C(C)C)C(=S)SSC(=S)N(C)C

BDBM50601407

CC(C)c1ccc(cc1)C(=O)N1CCN(CCC(=O)N(Cc2cccc(c2)C(F)(F)F)c2cn(C)c(=O)n(C)c2=O)CC1

BDBM50601406

CC(C)c1ccc(cc1)C(=O)N1CCN(CCC(=O)N(Cc2ccccc2C(F)(F)F)c2cn(C)c(=O)n(C)c2=O)CC1

BDBM50601403

CC(C)c1ccc(cc1)C(=O)N1CCN(CCC(=O)N(Cc2ccccc2C)c2cn(C)c(=O)n(C)c2=O)CC1

BDBM50601405

CC(C)c1ccc(cc1)C(=O)N1CCN(CCC(=O)N(Cc2ccccc2Cl)c2cn(C)c(=O)n(C)c2=O)CC1

BDBM50601404

CC(C)c1ccc(cc1)C(=O)N1CCN(CCC(=O)N(Cc2ccccc2F)c2cn(C)c(=O)n(C)c2=O)CC1

BDBM223472

CC(Nc1ccc(cc1[N+](O)=O)S(C)(=O)=O)C(O)=O

BDBM109226

CC(Nc1ccc(cc1[N+]([O-])=O)S(C)(=O)=O)C(O)=O

BDBM50580160

CC(OC(=O)CCCC(=O)N(CCS(C)(=O)=O)Cc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)c1cc2c(o1)C(=O)c1ccccc1C2=O

BDBM50567368

CC(Oc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1

BDBM50567381

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccc(CCO)cc1)c1ccccc1

BDBM50567380

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccc(CO)cc1)c1ccccc1

BDBM50567361

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(F)c1

BDBM50567376

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(O)c1

BDBM50567362

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1

BDBM50567372

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccn1

BDBM50567373

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccnc1

BDBM50567375

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccncc1

BDBM50567374

CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cncnc1

BDBM50567382

CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1

BDBM50567386

CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1(C)COC1)c1ccccc1

BDBM50567383

CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccc1

BDBM50567384

CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccn1

BDBM50567385

CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1cccnc1

BDBM50456225

CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1 |c:5|

BDBM50456246

CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O |c:5|

BDBM50456299

CC1(C)CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50456275

CC1(C)CN(CCN1S(C)(=O)=O)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N

BDBM50456321

CC1(CCN(CC1)c1c(cnc2[nH]ccc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N

BDBM50456272

CC1(CCN(CC1)c1c(cnc2[nH]ncc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N

BDBM50456276

CC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCC(CC1)C(=O)C1CC1)C#N

BDBM50456230

CC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCC(CC1)S(C)(=O)=O)C#N

BDBM50456234

CC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1)C#N

BDBM50456278

CC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(=O)(=O)C1CC1)C#N

BDBM50456277

CC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N

BDBM50456273

CC1(CCN(CC1)c1c(cnc2ccsc12)C(=O)N1CCN(CC1)C(=O)C1CC1)C#N

BDBM50456316

CC1(CCN(CC1)c1c(cnc2ccsc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N

BDBM50456274

CC1(CCN(CC1)c1c(cnc2sccc12)C(=O)N1CCN(CC1)C(=O)C1CC1)C#N

BDBM50456240

CC1(CCN(CC1)c1c(cnc2sccc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N

BDBM50456280

CCC(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N

BDBM50572090

CCC(=O)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C)c2)CC1

BDBM50601409

CCC(C)C1N=C2N(C1=O)C(SC(CC)C(=O)N1CCc3ccccc13)=Nc1ccccc21 |c:5,28|

BDBM50456248

CCC(C)C1N=C2N(C1=O)C(SC(CC)C(=O)Nc1ccccc1C)=Nc1ccccc21 |c:5,26|

BDBM50601411

CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)N1CCC2C=CC=CC12 |c:30,32,t:4,13|

BDBM50601410

CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccccc1 |t:4,13|

BDBM50601413

CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)N1CCC2C=CC=CC12 |c:31,33,t:4,13|

BDBM50601412

CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccccc1 |t:4,13|

BDBM50567366

CCC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1

BDBM50456283

CCC1(CC)CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50456315

CCC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1)C#N

BDBM50456259

CCC1(CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O)C#N

BDBM50076556

CCC1CCCCN1Cc1nc2n(C)c(=O)n(C)c(=O)c2n1Cc1cccc(C)c1

BDBM223466

CCCC1C(C#N)=C(NC(C)=C1C(C)=O)SCC(=O)c1ccc(Br)cc1 |c:6,10|

BDBM616988

CCCCCN(CCCC)C(=S)SSC(=S)N(CCCCC)CCCCC

BDBM50448806

CCCCCN1C(=O)C(=O)c2ccccc12

BDBM50570514

CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC

BDBM50076544

CCCCn1c(CN2CCN(CC2)c2ccc(OC)cc2)nc2n(C)c(=O)n(C)c(=O)c12

BDBM65735

CCCCn1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12

BDBM50076502

CCCCn1c(Oc2ccc(cc2)C(=O)OC)nc2n(C)c(=O)n(C)c(=O)c12

BDBM616984

CCCN(CC)C(=S)SSC(=S)N(CC)CCC

BDBM50585949

CCCN(CCC)c1ccc(C=O)cc1Br

BDBM223457

CCCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1

BDBM50236899

CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O

BDBM50236896

CCCc1c(C)c2cc3c(C)coc3cc2oc1=O

BDBM50537953

CCN(C(=O)CCN1CCN(CC1)C(=O)c1ccco1)c1ccc2c(C)cc(=O)oc2c1

BDBM50058655

CCN(CC)C(=S)SSC(=S)N(CC)CC

BDBM109224

CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O

BDBM50076742

CCN(CC)c1ccc(C=O)cc1

BDBM50078833

CCN(CC)c1ccc2c(C)cc(=O)oc2c1

BDBM50570511

CCN(CCC(O)=O)C(=S)SSC(=S)N(CC)CCC(O)=O

BDBM50570512

CCN(CCO)C(=S)SSC(=S)N(CC)CCO

BDBM617059

CCN(Cc1ccc(Cl)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(Cl)cc1

BDBM50570508

CCN(Cc1ccc(F)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(F)cc1

BDBM50570509

CCN(Cc1ccc(O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(O)cc1

BDBM617062

CCN(Cc1ccc(OC)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(OC)cc1

BDBM50570510

CCN(Cc1ccc(cc1)C(O)=O)C(=S)SSC(=S)N(CC)Cc1ccc(cc1)C(O)=O

BDBM617061

CCN(Cc1cccc(F)c1)C(=S)SSC(=S)N(CC)Cc1cccc(F)c1

BDBM50414951

CCN(Cc1ccccc1)C(=S)SSC(=S)N(CC)Cc1ccccc1

BDBM617060

CCN(Cc1ccccc1F)C(=S)SSC(=S)N(CC)Cc1ccccc1F

BDBM617064

CCN(Cc1ccco1)C(=S)SSC(=S)N(CC)Cc1ccco1

BDBM617065

CCN(Cc1cccs1)C(=S)SSC(=S)N(CC)Cc1cccs1

BDBM617063

CCN(Cc1ccncc1)C(=S)SSC(=S)N(CC)Cc1ccncc1

BDBM617066

CCN(Cc1ccsc1)C(=S)SSC(=S)N(CC)Cc1ccsc1

BDBM50076719

CCN1CCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CC(=O)c2ccccc2)CC1

BDBM50076554

CCN1CCN(Cc2nc3n(C)c(=O)n(C)c(=O)c3n2CCC(C)C)CC1

BDBM616976

CCNC(=S)SSC(=S)NCC

BDBM223459

CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc12

BDBM223460

CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc12

BDBM50076741

CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1

BDBM50081534

CCOC(=O)N(OC(=O)N(CC)CC)S(=O)(=O)c1ccccc1

BDBM50035000

CCOC(=O)OC(=O)OCC

BDBM50035002

CCOC(=O)ON(C(=O)OCC)S(=O)(=O)c1ccc(Cl)cc1

BDBM50065932

CCOC(=O)ON(C(=O)OCC)S(C)(=O)=O

BDBM50065936

CCOC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1

BDBM50035004

CCOC(=O)ON1C(=O)CCC1=O

BDBM50034999

CCOC(=O)ON1C(=O)c2ccccc2C1=O

BDBM50035003

CCOC(=O)ON1C(=O)c2ccccc2S1(=O)=O

BDBM50035001

CCOC(=O)On1nnc2ccccc12

BDBM617005

CCOCCNC(=S)SSC(=S)NCCOCC

BDBM50456317

CCS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N

BDBM223458

CCSc1nnc-2c(OC(Nc3ccccc-23)C(=O)c2ccc(OC)cc2)n1

BDBM223465

CCn1c(cs\c1=N\c1ccccc1)-c1ccc(OC)c(F)c1

BDBM50456267

CN(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456281

CN(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N

BDBM50456224

CN(C)C(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM43362

CN(C)C(=S)SSC(=S)N(C)C

BDBM50456249

CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456241

CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N

BDBM50456311

CN(C)S(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM50448800

CN1CCN(CN2C(=O)C(=O)c3ccccc23)CC1

BDBM223452

CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+](O)=O

BDBM109223

CNS(=O)(=O)c1ccc(Nc2ccc(NC(=O)CC(C)C)cc2)c(c1)[N+]([O-])=O

BDBM50034998

COC(=O)ON(C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1

BDBM50065928

COC(=O)ON(C(=O)OC)S(C)(=O)=O

BDBM50065926

COC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1

BDBM50527793

COC(=O)c1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1

BDBM50538688

COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1

BDBM50065927

CON(C(=O)OC)S(C)(=O)=O

BDBM50065931

CON(c1ccccc1)S(=O)(=O)c1ccccc1

BDBM50585948

COc1cc(C=O)ccc1N1CCCC1

BDBM50456307

COc1cc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2cc1OC

BDBM50527782

COc1ccc(cc1)-c1cn2cc(ccc2n1)-c1cc(OC)cc(OC)c1

BDBM50459594

COc1ccc(cc1)-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O

BDBM50445514

COc1ccc(cc1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1

BDBM50567379

COc1ccc(cc1)C(C)Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1

BDBM50456220

COc1ccc(cc1)S(=O)(=O)c1cnc2ccc(OC)cc2c1N1CCC2(CC1)OCCO2

BDBM50076743

COc1ccc(cc1OC)C(=O)CSC#N

BDBM50456309

COc1ccc2c(-c3ccc(cc3)C3(CC3)C#N)c(cnc2c1)C(=O)N1CCN(CC1)S(C)(=O)=O

BDBM50456245

COc1ccc2c(N3CCC(CC3)(C#N)c3ccccc3)c(cnc2c1)C(=O)N1CCN(CC1)S(C)(=O)=O

BDBM50456243

COc1ccc2c(N3CCC4(CC3)OCCO4)c(cnc2c1)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50456215

COc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(=O)CC3)c2c1

BDBM50456270

COc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2c1

BDBM50456235

COc1ccc2ncc(C(=O)N3CCN(CC3)S(C)(=O)=O)c(-c3ccc(cc3)C3(CC3)C#N)c2c1

BDBM50456251

COc1ccc2ncc(C(=O)N3CCN(CC3)S(C)(=O)=O)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1

BDBM50456210

COc1ccc2ncc(CN3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2c1

BDBM50448794

COc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1

BDBM50567378

COc1cccc(c1)C(C)Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1

BDBM50459596

COc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(55.24,-3.39,;55.24,-4.93,;56.57,-5.7,;57.9,-4.93,;59.24,-5.7,;59.24,-7.25,;57.9,-8.01,;56.57,-7.23,;55.24,-8,;55.24,-9.54,;56.58,-10.31,;57.91,-9.54,;59.24,-10.31,;59.24,-11.85,;60.57,-12.62,;61.9,-11.85,;61.9,-10.3,;63.23,-9.53,;60.57,-9.54,;53.91,-10.3,;52.59,-9.54,;51.12,-10.01,;50.64,-11.48,;50.21,-8.77,;51.12,-7.52,;52.59,-8,;53.91,-7.22,;53.91,-5.68,)|

BDBM50567377

COc1ccccc1C(C)Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1

BDBM50580159

CS(=O)(=O)CCN(Cc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1

BDBM50456244

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2c(F)cc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456250

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2c(F)cc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM50456265

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456326

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2cc(F)c(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM50456232

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456236

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(Cl)cc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM50456222

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456216

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CCC1)C#N

BDBM50456253

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CCCC1)C#N

BDBM50456209

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1F)C1(CC1)C#N |(3.27,-25.68,;4.6,-26.46,;5.37,-27.79,;3.83,-27.78,;5.94,-25.7,;5.95,-24.15,;7.28,-23.39,;8.62,-24.17,;8.62,-25.7,;7.27,-26.47,;9.95,-23.4,;9.95,-21.86,;11.28,-24.17,;11.28,-25.72,;12.61,-26.49,;13.95,-25.71,;15.28,-26.48,;16.62,-25.7,;16.61,-24.15,;17.94,-23.37,;15.27,-23.39,;13.95,-24.17,;12.61,-23.4,;12.61,-21.86,;11.28,-21.11,;11.28,-19.56,;12.61,-18.79,;13.95,-19.56,;13.95,-21.1,;15.28,-21.87,;12.61,-17.24,;13.35,-15.89,;14.15,-17.21,;11.28,-16.48,;9.95,-15.71,)|

BDBM50456255

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccc(Cl)cc1

BDBM50456256

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccc(F)cc1

BDBM50456223

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM50456254

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1F

BDBM50456328

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C=O)c1ccccc1

BDBM50456260

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)C#N

BDBM50456227

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CO)(CC1)c1ccccc1

BDBM50456238

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(Cc2ccccc2)(CC1)C#N

BDBM50456314

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(O)(CC1)c1ccccc1

BDBM50456237

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC2(CC(=O)c3ccccc23)CC1

BDBM50456257

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC2(CC1)C(=O)Cc1ccccc21

BDBM50456313

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC2(Cc3ccccc3C2=O)CC1

BDBM50456327

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCN(CC1)S(=O)(=O)C=C

BDBM50456310

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccsc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456261

CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccsc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM50456213

CS(=O)(=O)N1CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM11365

CS(=O)(=O)NO

BDBM109216

CS(=O)(=O)c1ccc(Nc2ccc(NCC3CCCC3)cc2)c(c1)S(C)(=O)=O

BDBM50272239

CSC(=O)C#CC(C)(C)N

BDBM50567363

C[C@@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r|

BDBM50456322

C[C@@H]1CN(CCN1S(C)(=O)=O)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N |r|

BDBM50567364

C[C@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r|

BDBM50456212

C[C@H]1CN(CCN1S(C)(=O)=O)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N |r|

BDBM50466622

C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)C(Cl)Cl |c:4|

BDBM50236906

Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12

BDBM50303403

Cc1cc(=O)oc2cc(OCC#N)ccc12

BDBM50585947

Cc1cc(C=O)ccc1N1CCCC1

BDBM50456304

Cc1cc(F)cc2c(N3CCC4(CC3)OCCO4)c(cnc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50445555

Cc1cc(c(C)n1-c1ccc(C)cc1)-c1nnc2CCCCCn12

BDBM50445562

Cc1cc(c(C)n1-c1ccc(Cl)c(Cl)c1)-c1nnc2CCCCCn12

BDBM50445561

Cc1cc(c(C)n1-c1cccc(Cl)c1)-c1nnc2CCCCCn12

BDBM50445554

Cc1cc(c(C)n1-c1cccc(c1)C#N)-c1nnc2CCCCCn12

BDBM50445557

Cc1cc(c(C)n1-c1cccc(c1)C(F)(F)F)-c1nnc2CCCCCn12

BDBM50448790

Cc1cc2C(=O)C(=O)Nc2c(Br)c1

BDBM50076670

Cc1ccc(Cn2c(CN3CCN(CC3)c3ccccc3)nc3n(C)c(=O)n(C)c(=O)c23)cc1

BDBM223461

Cc1ccc(cc1)S(=O)(=O)NC(O)C(=O)c1cccs1

BDBM50456325

Cc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2c1

BDBM50572089

Cc1cccc(Cn2c(CN3CCN(CC3)C(=O)C3CC3)nc3ccccc23)c1

BDBM50076555

Cc1cccc(Cn2c(CN3CCN(CC3)C(=O)c3ccco3)nc3n(C)c(=O)n(C)c(=O)c23)c1

BDBM50445534

Cc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCC(C)(C)C1

BDBM223467

Cc1cccc(c1)C(=O)CN1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl

BDBM50459601

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O |(15.24,-30.22,;16.57,-30.99,;17.9,-30.22,;19.24,-30.99,;19.24,-32.53,;17.9,-33.3,;16.57,-32.52,;15.24,-33.28,;15.24,-34.82,;16.58,-35.59,;16.57,-37.13,;17.91,-37.91,;17.9,-39.45,;19.23,-40.22,;20.57,-39.45,;20.56,-37.9,;21.9,-37.13,;19.23,-37.14,;13.91,-35.59,;12.59,-34.82,;11.12,-35.31,;10.21,-34.07,;11.11,-32.82,;12.58,-33.28,;13.91,-32.51,;13.92,-30.96,)|

BDBM50459607

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(40.22,-16.39,;41.55,-17.16,;42.88,-16.39,;44.22,-17.16,;44.21,-18.7,;42.88,-19.47,;41.55,-18.69,;40.22,-19.45,;40.22,-20.99,;41.55,-21.76,;42.89,-21,;44.22,-21.77,;44.21,-23.3,;45.54,-24.08,;46.88,-23.31,;46.88,-21.76,;48.21,-20.99,;45.54,-21,;38.89,-21.76,;37.56,-20.99,;36.1,-21.47,;35.62,-22.93,;35.19,-20.22,;36.1,-18.98,;37.56,-19.45,;38.89,-18.67,;38.89,-17.13,)|

BDBM50459585

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(CC3CC3)ncc2c1=O |(39.75,-33.17,;41.08,-33.94,;42.41,-33.17,;43.75,-33.95,;43.75,-35.49,;42.41,-36.25,;41.08,-35.48,;39.75,-36.24,;39.75,-37.78,;41.08,-38.55,;42.42,-37.78,;43.75,-38.55,;43.74,-40.09,;45.08,-40.86,;46.41,-40.09,;46.41,-38.55,;47.74,-37.77,;45.08,-37.78,;38.42,-38.54,;37.09,-37.78,;35.63,-38.25,;35.15,-39.72,;33.65,-40.04,;32.19,-39.57,;32.51,-41.08,;34.72,-37.01,;35.63,-35.76,;37.09,-36.24,;38.42,-35.46,;38.42,-33.92,)|

BDBM50459605

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(CC3COC3)ncc2c1=O |(62.53,-16.64,;63.86,-17.41,;65.19,-16.64,;66.53,-17.41,;66.53,-18.95,;65.19,-19.72,;63.86,-18.94,;62.53,-19.7,;62.53,-21.24,;63.87,-22.01,;65.2,-21.25,;66.53,-22.02,;66.53,-23.55,;67.86,-24.33,;69.19,-23.56,;69.19,-22.01,;70.52,-21.24,;67.86,-21.24,;61.2,-22,;59.88,-21.24,;58.41,-21.72,;57.93,-23.18,;56.43,-23.5,;55.15,-22.66,;54.31,-23.95,;55.6,-24.79,;57.51,-20.47,;58.41,-19.23,;59.88,-19.7,;61.2,-18.92,;61.2,-17.38,)|

BDBM50459606

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(ncc2c1=O)C1COC1 |(60.2,-1.36,;61.53,-2.13,;62.86,-1.36,;64.2,-2.13,;64.2,-3.68,;62.86,-4.44,;61.53,-3.66,;60.2,-4.43,;60.2,-5.97,;61.53,-6.74,;62.87,-5.97,;64.2,-6.74,;64.19,-8.28,;65.52,-9.05,;66.86,-8.28,;66.86,-6.73,;68.19,-5.96,;65.52,-5.97,;58.87,-6.73,;57.54,-5.97,;56.08,-6.44,;55.17,-5.2,;56.08,-3.95,;57.54,-4.43,;58.87,-3.65,;58.87,-2.11,;55.59,-7.9,;54.22,-8.6,;54.92,-9.98,;56.29,-9.28,)|

BDBM50459610

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O |(35.29,-3.34,;36.62,-4.11,;37.95,-3.34,;39.29,-4.12,;39.28,-5.66,;37.95,-6.42,;36.62,-5.65,;35.29,-6.41,;35.29,-7.95,;36.62,-8.72,;37.95,-7.95,;39.29,-8.73,;39.28,-10.26,;40.61,-11.03,;41.95,-10.26,;41.94,-8.72,;43.28,-7.94,;40.61,-7.95,;33.96,-8.71,;32.63,-7.95,;31.16,-8.43,;30.26,-7.18,;28.72,-7.18,;31.16,-5.93,;32.63,-6.41,;33.96,-5.63,;33.96,-4.09,)|

BDBM50459609

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O |(34.53,-16.4,;35.86,-17.17,;37.19,-16.4,;38.53,-17.18,;38.53,-18.72,;37.19,-19.48,;35.86,-18.71,;34.53,-19.47,;34.53,-21.01,;35.86,-21.78,;37.2,-21.01,;38.53,-21.78,;38.52,-23.32,;39.85,-24.09,;41.19,-23.32,;41.19,-21.78,;42.52,-21,;39.86,-21.01,;33.2,-21.77,;31.87,-21.01,;30.41,-21.48,;29.5,-20.24,;27.96,-20.24,;27.19,-18.9,;27.19,-17.37,;25.86,-18.14,;30.41,-18.99,;31.87,-19.47,;33.2,-18.69,;33.2,-17.15,)|

BDBM50459604

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O |(59.32,-3.98,;60.66,-4.75,;61.99,-3.98,;63.33,-4.76,;63.32,-6.3,;61.99,-7.06,;60.66,-6.28,;59.33,-7.05,;59.33,-8.59,;60.66,-9.36,;61.99,-8.59,;63.33,-9.36,;63.32,-10.9,;64.65,-11.67,;65.99,-10.9,;65.98,-9.35,;67.32,-8.58,;64.65,-8.59,;58,-9.35,;56.67,-8.59,;55.2,-9.06,;54.3,-7.82,;52.76,-7.82,;51.99,-6.48,;52.39,-4.99,;50.9,-4.59,;50.51,-6.08,;55.2,-6.57,;56.67,-7.05,;58,-6.27,;58,-4.73,)|

BDBM50459587

Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1 |(35.62,-31.14,;36.95,-31.91,;38.28,-31.14,;39.62,-31.91,;39.62,-33.46,;38.28,-34.22,;36.95,-33.44,;35.62,-34.21,;35.62,-35.75,;36.95,-36.52,;38.29,-35.75,;39.62,-36.52,;39.61,-38.06,;40.94,-38.83,;42.28,-38.06,;42.28,-36.51,;43.61,-35.74,;40.94,-35.75,;34.29,-36.51,;32.96,-35.75,;31.5,-36.22,;30.59,-34.98,;31.5,-33.73,;32.96,-34.21,;34.29,-33.43,;34.29,-31.89,;29.05,-34.97,;27.96,-33.89,;26.88,-34.97,;27.97,-36.06,)|

BDBM50236904

Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C

BDBM50236909

Cc1oc2cc3oc(=O)c4CCCCc4c3cc2c1C

BDBM50236905

Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C

BDBM50455376

Cl.Cl.NCCSSCCN

BDBM50459608

ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl

BDBM50527787

Clc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccc(Br)cc1

BDBM50527785

Clc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1

BDBM50538685

Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1

BDBM50448803

Clc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1

BDBM50448801

Clc1ccc2N(C\C=C\c3ccccc3)C(=O)C(=O)c2c1

BDBM50133625

Clc1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1

BDBM50456221

Clc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(-c3ccc(cc3)C3(CC3)C#N)c2c1

BDBM50456268

Clc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1

BDBM50456305

Clc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2c1

BDBM50448795

Clc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1

BDBM50572094

Clc1cccc(Cn2c(CN3CCN(CC3)C(=O)C3CC3)nc3ccccc23)c1

BDBM50445521

Clc1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1

BDBM50572093

Clc1ccccc1Cn1c(CN2CCN(CC2)C(=O)C2CC2)nc2ccccc12

BDBM50076740

Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O

BDBM50076698

Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O

BDBM50076690

Cn1c2nc(N3CCOCC3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O

BDBM50076686

Cn1c2nc(SCC(N)=O)n(Cc3ccccc3F)c2c(=O)n(C)c1=O

BDBM50459613

Cn1cc2c(n1)nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50567353

Cn1ccc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50456229

Cn1ncc2c(N3CCC(C)(CC3)C#N)c(cnc12)C(=O)N1CCN(CC1)S(C)(=O)=O

BDBM50567369

Cn1ncc2c1c1C(=O)C(Sc1n(-c1ccccc1)c2=O)c1ccccc1

BDBM50567370

Cn1ncc2c1c1C(=O)CC(Sc1n(-c1ccccc1)c2=O)c1ccccc1

BDBM50567371

Cn1ncc2c1c1C=CC(Sc1n(-c1ccccc1)c2=O)c1ccccc1 |c:8|

BDBM50567352

Cn1ncc2c1cc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50567360

Cn1ncc2c1nc(CCc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50567358

Cn1ncc2c1nc(CNc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50567357

Cn1ncc2c1nc(COc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50567356

Cn1ncc2c1nc(CSc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50567355

Cn1ncc2c1nc(OCc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50567365

Cn1ncc2c1nc(SC(C)(C)c1ccccc1)n(-c1ccccc1)c2=O

BDBM50459595

Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1cccc(Cl)c1)c2=O

BDBM50459603

Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50459589

Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1Cl)c2=O |(9.29,-39,;9.77,-37.54,;8.86,-36.29,;9.77,-35.05,;11.23,-35.52,;11.23,-37.06,;12.56,-37.82,;13.89,-37.06,;15.22,-37.83,;16.56,-37.07,;17.89,-37.84,;17.88,-39.37,;19.21,-40.15,;20.55,-39.38,;20.55,-37.83,;21.88,-37.06,;19.21,-37.07,;13.89,-35.52,;15.22,-34.76,;16.55,-35.54,;17.89,-34.77,;17.89,-33.23,;16.55,-32.46,;15.22,-33.23,;13.89,-32.46,;12.56,-34.74,;12.56,-33.2,)|

BDBM50459592

Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1F)c2=O |(31.01,-41.64,;31.49,-40.17,;30.58,-38.93,;31.49,-37.68,;32.95,-38.16,;32.95,-39.7,;34.28,-40.46,;35.61,-39.7,;36.95,-40.47,;38.28,-39.7,;39.61,-40.47,;39.61,-42.01,;40.94,-42.78,;42.27,-42.01,;42.27,-40.47,;43.6,-39.69,;40.94,-39.7,;35.61,-38.16,;36.94,-37.4,;38.27,-38.17,;39.61,-37.41,;39.61,-35.87,;38.27,-35.09,;36.94,-35.86,;35.61,-35.09,;34.28,-37.38,;34.28,-35.84,)|

BDBM50459598

Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccn1)c2=O

BDBM50459590

Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1cccnc1)c2=O

BDBM50459600

Cn1ncc2c1nc(SCc1cccc(F)c1)n(C)c2=O

BDBM50459599

Cn1ncc2c1nc(SCc1cccc(F)c1)n(CCc1ccccc1)c2=O

BDBM50459591

Cn1ncc2c1nc(SCc1cccc(F)c1)n(Cc1ccccc1)c2=O

BDBM50567359

Cn1ncc2c1nc(\C=C\c1cccc(F)c1)n(-c1ccccc1)c2=O

BDBM50572095

FC(F)(F)c1cccc(Cn2c(CN3CCN(CC3)C(=O)C3CC3)nc3ccccc23)c1

BDBM50445519

FC(F)(F)c1cccc(c1)-n1cnc2cc(ccc12)C(=O)N1CCCCC1

BDBM50456282

FC1CCN(CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1

BDBM50456303

Fc1cc(F)c2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2c1

BDBM50456324

Fc1cc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2cc1F

BDBM50448797

Fc1ccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)cc1

BDBM50456233

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(-c3ccc(cc3)C3(CC3)C#N)c2c1

BDBM50456211

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CC4(C3)CCCCC4)c2c1

BDBM50456247

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1

BDBM50456218

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)C#N)c2c1

BDBM50456271

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)c3ccccc3)c2c1

BDBM50456239

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC4CC4)(CC3)C#N)c2c1

BDBM50456266

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(Cc4ccccc4)(CC3)C#N)c2c1

BDBM50456264

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(Cc4ccccc4)CC3)c2c1

BDBM50456269

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(F)(F)CC3)c2c1

BDBM50456301

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(C3)CCCCC4)c2c1

BDBM50456306

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC3)OCCO4)c2c1

BDBM50456323

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CC4)CC3)c2c1

BDBM50456242

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CCCC4)CC3)c2c1

BDBM50456214

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CCCCC4)CC3)c2c1

BDBM50456302

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC4(CCCO4)CC3)c2c1

BDBM50456219

Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCCCCC3)c2c1

BDBM50448796

Fc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc34)CC2)c1

BDBM50459586

Fc1cccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1

BDBM50459584

Fc1cccc(CSc2nc3n(CC4CC4)ncc3c(=O)n2-c2ccccc2)c1

BDBM50459611

Fc1cccc(CSc2nc3n(CC4COC4)ncc3c(=O)n2-c2ccccc2)c1

BDBM50459602

Fc1cccc(CSc2nc3n(ncc3c(=O)n2-c2ccccc2)C2COC2)c1

BDBM50459612

Fc1cccc(CSc2nc3nn(CC4CC4)cc3c(=O)n2-c2ccccc2)c1

BDBM50459593

Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1

BDBM50459588

Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1

BDBM50567354

Fc1cccc(CSc2nn3cncc3c(=O)n2-c2ccccc2)c1

BDBM50448798

Fc1ccccc1CN1CCN(CN2C(=O)C(=O)c3ccccc23)CC1

BDBM617006

NC(=S)SSC(N)=S

BDBM50456308

O=C(C1CC1)N1CCN(CC1)C(=O)c1cnc2ccccc2c1N1CCC2(CC1)OCCO2

BDBM50456320

O=C(C1CC1)N1CCN(CC1)C(=O)c1cnc2ccsc2c1-c1ccc(cc1)C1(CC1)C#N

BDBM50456252

O=C(C1CC1)N1CCN(CC1)C(=O)c1cnc2ccsc2c1N1CCC(CC1)(C#N)c1ccccc1

BDBM50003041

O=C(ON(C#N)C(=O)c1ccccc1)c1ccccc1

BDBM47880

O=C1N(CCCc2ccccc2)c2ccccc2C1=O

BDBM50448804

O=C1N(CCc2ccccc2)c2ccccc2C1=O

BDBM50448791

O=C1N(CN2CCN(CN3C(=O)C(=O)c4ccccc34)C2)c2ccccc2C1=O

BDBM50448793

O=C1N(CN2CCN(Cc3ccc4OCOc4c3)CC2)c2ccccc2C1=O

BDBM50448799

O=C1N(CN2CCN(Cc3ccccc3)CC2)c2ccccc2C1=O

BDBM22841

O=C1N(CN2CCOCC2)c2ccccc2C1=O

BDBM47902

O=C1N(C\C=C\c2ccccc2)c2ccccc2C1=O

BDBM22794

O=C1N(Cc2ccccc2)c2ccccc2C1=O

BDBM223464

O=C1Nc2ccccc2C11Oc2ccccc2C2CC(=NN12)c1ccccc1 |c:22|

BDBM50065935

O=Nc1ccccc1

BDBM50601408

OC(=O)CN1C(=O)S\C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccccc3)cc2)C1=O

BDBM223462

OC(NC(=O)c1cccnc1)C(=O)c1cccs1

BDBM223463

OC(NC(=O)c1ccncc1)C(=O)c1cccs1

BDBM50130273

OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1

BDBM50566473

OCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21

BDBM50409029

OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O |r|

BDBM50065934

ON(C(=O)C(F)(F)F)c1ccccc1

BDBM50065933

ON(c1ccccc1)S(=O)(=O)c1ccccc1

BDBM50034997

ON1C(=O)c2ccccc2S1(=O)=O

BDBM11372

ONS(=O)(=O)c1ccccc1

BDBM50414936

S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1

BDBM50414948

S=C(SSC(=S)N1CCCCC1)N1CCCCC1

BDBM50414944

S=C(SSC(=S)N1CCOCC1)N1CCOCC1

BDBM50537955

[#6]-[#6](-[#6])-c1ccc(cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6](=O)-[#7](-[#6]\[#6]=[#6](\[#6])-[#6])-c2ccc3c(-[#6])cc(=O)oc3c2)-[#6]-[#6]-1

BDBM50537956

[#6]-[#8]-c1ccc(cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6](=O)-[#7](-[#6]\[#6]=[#6](\[#6])-[#6])-c2ccc3c(-[#6])cc(=O)oc3c2)-[#6]-[#6]-1

BDBM50572092

[#6]\[#6](-[#6])=[#6]/[#6]-n1c(-[#6]-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](=O)-[#6]-2-[#6]-[#6]-2)nc2ccccc12

BDBM50537957

[#6]\[#6](-[#6])=[#6]\[#6]-[#7](-[#6](=O)-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-c1cccc(c1)-[#7+](-[#8-])=O)-c1ccc2c(-[#6])cc(=O)oc2c1

BDBM50537954

[#6]\[#6](-[#6])=[#6]\[#6]-[#7](-[#6](=O)-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-c1ccco1)-c1ccc2c(-[#6])cc(=O)oc2c1

BDBM50456319

[H][C@@]12CN(C[C@]1([H])CCCC2)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1 |r|

BDBM50456300

[H][C@]12CC[C@]([H])(C1)CN(C2)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)C(=O)C1CC1 |r|

BDBM50527781

c1c(nc2ccc(cn12)-c1ccccc1)-c1ccccc1