Molecule Details

RAI-NOV-2f6a9876-6 View Submission
O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1
Molecular Properties
SMILES:
O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1
MW: 339.41
Fraction sp3: 0.38
HBA: 2
HBD: 0
Rotatable Bonds: 2
TPSA: 29.54
cLogP: 3.6794
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.500

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C=C(CCN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-2
0.476

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O=C(CN1Cc2ccccc2C(c2ccccc2)C1)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-8
0.476

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C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-3
0.470

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CC1CN(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CCO1

JAR-IMP-ed466bb3-7
0.460

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NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1

JAR-IMP-ed466bb3-13
0.442

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CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-6
0.438

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CN(C)C/C=C/C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-1
0.437

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1

RAI-NOV-a7d52b4a-2
0.432

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C=CC(=O)N1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

SAD-SAT-1f400d17-9
0.427

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O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-3
0.422

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CNCCN(C)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-5
0.422

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N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cc[nH]n1

RAI-NOV-a7d52b4a-5
0.415

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N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cscn1

RAI-NOV-a7d52b4a-4
0.406

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CN1CCCc2ccc(S(=O)(=O)C(=O)N3Cc4ccccc4C(c4ccccc4)C3)cc21

JAR-IMP-ed466bb3-1
0.406

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O=C(/C=C/Cn1cncn1)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-4
0.404

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-12
0.402

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O=C(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

JAR-IMP-ed466bb3-4
0.392

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O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1

MIH-UNI-e573136b-10
0.379

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.368

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O=C(Nc1ccccc1O)C1CCN(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-17
0.367

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O=C(CCl)N1CC2C(=CC=C2C2CN(C(=O)CCl)Cc3ccccc32)C(c2ccccc2)C1

JAR-IMP-ed466bb3-2
0.366

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O=C(CCl)N1Cc2ccccc2[C@H](c2cccc(F)c2)C1

DAR-DIA-caba39e3-1
0.360

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O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-9
0.351

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Nc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-1
0.344

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Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.344

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c1ccc(C2CN(c3ccc(Oc4ncccn4)cc3)Cc3ccccc32)cc1

JAR-IMP-ed466bb3-16
0.340

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O=C(C(Cl)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-2
0.339

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C[N+](Cl)(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-18
0.339

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N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-2
0.337

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O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1

TAM-UNI-d1c3dd9f-7
0.333

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CNC(Cl)(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-20
0.333

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Cc1cc(N2Cc3ccccc3C(c3ccccc3)C2)ccc1CS(N)(=O)=O

JAR-IMP-ed466bb3-14
0.333

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NS(=O)(=O)c1ccc(N2CCC(CN3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-22
0.330

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COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.330

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O=C(CCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-1
0.328

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O=S(=O)(c1cccnc1)n1cc(CN/C=C(\CCl)N2Cc3ccccc3C(c3ccccc3)C2)cc1-c1ccccc1F

MAK-UNK-702fb7d3-3
0.328

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-1
0.327

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CN(C)C(=O)C=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-3
0.327

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O=C(CCl)N1Cc2ccc(CO)cc2C(c2ccccc2)C1

THO-SYG-4e0386bb-1
0.326

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CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1

SAL-INS-1c7a5a55-1
0.323

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CN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-17
0.323

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CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2

MIH-UNI-e573136b-15
0.320

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NS(=O)(=O)c1ccc(N2CCC(N3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-13
0.313

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Cc1ccc(NC(=O)CN2Cc3ccccc3C(c3ccccc3)C2)cc1N1CCCC1=O

JAR-IMP-ed466bb3-5
0.312

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C[N+](Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-19
0.312

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CNC(=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-21
0.312

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CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1c[nH]cn1

SAL-INS-1c7a5a55-2
0.308

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)C1=CC2C=CC=CC2N1

DAV-SYG-f22c749d-4
0.308

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O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1

SAL-INS-1c7a5a55-5
0.307

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cc3ccccc23)C1

DAR-DIA-caba39e3-7
0.303

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O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-5
0.303

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

NIR-THE-c331be7a-4
0.301

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

MIH-UNI-e573136b-9
0.301

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

NIR-THE-c331be7a-5
0.301

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NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.301

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

MIH-UNI-e573136b-12
0.301

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NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

TAM-UNI-d1c3dd9f-3
0.301

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NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1

DAV-CRI-3fe943ba-2
0.298

View
CS(=O)(=O)N1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

TAM-UNI-d1c3dd9f-8
0.295

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1

DAR-DIA-caba39e3-13
0.289

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CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1

TAM-UNI-d1c3dd9f-10
0.286

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CC(=O)N1Cc2ccccc2C(c2cc3[nH]cc(C4CC4)c3cc2Cl)C1

DOU-UNK-b5326f8f-14
0.284

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CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(F)cc12

DAR-DIA-caba39e3-6
0.283

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]ccc2c1

DAR-DIA-caba39e3-3
0.283

View
CC(=O)NCCCc1cn(C)c2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc12

TAM-UNI-d1c3dd9f-11
0.281

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccccc2c1

DAR-DIA-caba39e3-9
0.279

View
O=C(CCl)N1Cc2ccccc2[C@H](c2cc(Cl)cc3ccccc23)C1

DAR-DIA-caba39e3-8
0.277

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.277

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N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-12
0.276

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-caba39e3-4
0.276

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1

MAT-POS-7174c657-3
0.268

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O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1

DAV-CRI-8c8dd668-1
0.266

View
O=C(CCl)N1Cc2ccccc2C(c2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2)C1

MAK-UNK-702fb7d3-14
0.265

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1

DAR-DIA-caba39e3-11
0.265

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O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccccc21

EDJ-MED-139368ae-2
0.261

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O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccccc21

EDJ-MED-139368ae-1
0.261

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CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-7
0.258

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1

MAK-UNK-702fb7d3-13
0.257

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-caba39e3-10
0.257

View
CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)c(F)ccc12

NIR-THE-c331be7a-3
0.254

View
CC(=O)NCCc1c[nH]c2c(C3CN(C(C)=O)Cc4ccccc43)cc(C#N)cc12

JOH-MSK-2d8052dc-1
0.252

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CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(Cl)cc12

DAR-DIA-caba39e3-5
0.250

View
CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-20
0.250

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O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-b7083e67-1
0.250

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O=C(CCl)N1Cc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)ccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-9
0.248

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CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-14
0.248

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CNS(=O)(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-1
0.248

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O=C(CCl)N1Cc2ccccc2C(C2CCCS2)C1

MIH-UNI-e573136b-11
0.247

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O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccccc21

JAN-LUN-04aedcc0-6
0.246

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CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-9
0.246

View
CNC(=O)C1(N2Cc3ccccc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

BEN-DND-fa51d92c-24
0.246

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C=C(C)C(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccccc2Cl)C1

RAV-REL-e0cd5b56-2
0.243

View
Cc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O

DAV-CRI-f4772df7-1
0.242

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(F)cc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-f4772df7-2
0.242

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1C#Cc1cccnc1

DAV-CRI-1c77f7a9-3
0.241

View
CNC(=O)[C@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-4
0.240

View
CNC(=O)CCN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-2
0.239

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccccc21

EDJ-MED-28cccd0c-1
0.238

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-10
0.238

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Discussion:

Contributor: Rainer Wilcken, Novartis Institutes for Biomedical Research (NIBR) - Thu, 02 Apr 2020 21:18:32 +0000