Molecule Details

GAB-REV-4a4e2ff3-6 View Submission
COc1cc(Nc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc(OC)c1
Molecular Properties
SMILES:
COc1cc(Nc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc(OC)c1
MW: 371.412
Fraction sp3: 0.25
HBA: 4
HBD: 3
Rotatable Bonds: 7
TPSA: 75.38
cLogP: 3.7464
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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CC(=O)NCCc1c[nH]c2c(Nc3ccc(NC(C)=O)cc3)cc(F)cc12

GAB-REV-4a4e2ff3-14
0.671

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CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-11
0.554

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CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.522

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C=CC(=O)NCCNc1cc(F)cc2c(CCNC(C)=O)c[nH]c12

LON-WEI-af038623-6
0.518

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CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12

GAB-REV-4a4e2ff3-21
0.506

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CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12

NAU-LAT-81109c57-3
0.500

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.495

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CC(=O)NCCc1c[nH]c2c(C(=O)O)cc(F)cc12

MAK-UNK-be5ffcbc-9
0.487

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CC(=O)NCCc1c[nH]c2c(NC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-3
0.478

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CC(=O)NCCc1c[nH]c2c(NCC(=O)Nc3cccnc3)cc(F)cc12

TAM-UNI-c140e31a-3
0.474

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.468

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CC(=O)NCCc1c[nH]c2c(NC3CC4CC3CN4C(=O)CCl)cc(F)cc12

MAK-UNK-ec98eaf6-34
0.454

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CC(=O)NCCc1c[nH]c2c(CN(C)C(C)=O)cc(F)cc12

WIL-LEE-1f71e281-6
0.452

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COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC

GAB-REV-4a4e2ff3-8
0.451

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CC(=O)NCCc1c[nH]c2c(N3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-6
0.448

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

PET-SGC-f818f65b-1
0.447

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

ELE-IMP-dfb36048-1
0.447

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

TAM-UNI-c140e31a-15
0.447

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SAM-UNK-903735bd-2
0.447

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SIM-DEM-265738e1-1
0.447

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CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.443

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CC(=O)NCCc1c[nH]c2c(NCc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-16
0.440

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CC(=O)NCCc1c[nH]c2c(NCc3ccc4nc[nH]c4c3)cc(F)cc12

GAB-REV-4a4e2ff3-20
0.440

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CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)Cc3ccc4[nH]ncc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-12
0.437

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CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12

JOK-SYG-b7365cd7-1
0.437

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-2
0.435

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CC(=O)NCCc1c[nH]c2c(CN3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-2
0.427

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CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.424

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CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.422

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(F)cc12

PET-SGC-1c3a473d-1
0.418

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CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12

ASH-UNK-40b46b30-5
0.418

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.418

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.417

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-f723e322-1
0.415

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

DAR-DIA-fb20be43-11
0.415

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

STU-CHA-bc0a9883-1
0.415

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-1
0.415

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.415

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.415

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.415

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12

NAU-LAT-f723e322-2
0.411

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CC(=O)NCCc1c[nH]c2c(Oc3ccc4cn[nH]c4c3)cc(F)cc12

GAB-REV-4a4e2ff3-9
0.402

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CC(=O)NCCc1c[nH]c2c(CNc3ccc4c(c3)C(=O)NC4)cc(F)cc12

GAB-REV-4a4e2ff3-4
0.402

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CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-81109c57-6
0.400

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CC(=O)NCCc1c[nH]c2c(C(C)NC3COCC3O)cc(F)cc12

MAK-UNK-be5ffcbc-5
0.400

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CC(=O)NCCc1c[nH]c2c(CC3CC4CC3CN4C(=O)CCl)cc(F)cc12

MAK-UNK-ec98eaf6-33
0.398

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CC(=O)NCCc1c[nH]c2c(N(C)c3cc4c(cc3Cl)OCO4)cc(F)cc12

GAB-REV-4a4e2ff3-19
0.394

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

PAT-UNK-b2d83456-5
0.394

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

JOH-MSK-d60b0211-1
0.394

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CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-2
0.392

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CC(=O)NCCc1c[nH]c2c(N(C)Cc3ccc4[nH]ncc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-17
0.390

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CC(=O)NCCc1c[nH]c2c(-c3cccc(-c4ccn[nH]4)c3)cc(F)cc12

GAB-REV-4a4e2ff3-5
0.390

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CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-15
0.384

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.384

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CC(=O)NCCc1c[nH]c2c(Oc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-7
0.381

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CC(=O)NCCc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-22
0.381

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CC(=O)NCCc1c[nH]c2c(Cc3cccc(-c4ccn[nH]4)c3)cc(F)cc12

GAB-REV-4a4e2ff3-1
0.379

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CC(=O)NCCc1c[nH]c2c(S(=O)(=O)Nc3ccc4c(c3)C(=O)NC4)cc(F)cc12

GAB-REV-4a4e2ff3-10
0.377

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CC(=O)NCCc1c[nH]c2c(OCc3ccc4nc[nH]c4c3)cc(F)cc12

GAB-REV-4a4e2ff3-2
0.375

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CC(=O)NCCc1c[nH]c2c(CNC(=O)Cc3c[nH]c4ncccc34)cc(F)cc12

NAU-LAT-81109c57-7
0.369

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12

ROB-UNI-b2e39629-7
0.367

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

DAR-DIA-caba39e3-6
0.364

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.364

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COCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-3
0.363

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CC(=O)NCCc1c[nH]c2c(C3(c4cccnc4)CCCCC3)cc(F)cc12

WAR-XCH-e55cba98-3
0.362

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.361

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.361

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.360

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CC(=O)NCCc1c[nH]c2c(C3(C#Cc4ccccn4)CCCC3)cc(F)cc12

WAR-XCH-e55cba98-2
0.358

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(Cl)cc12

DAR-DIA-fb20be43-15
0.357

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.357

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(C)cc12

HAN-NEW-5f56c3bc-2
0.356

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

DAR-DIA-caba39e3-4
0.355

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12

BEN-DND-362d364a-8
0.352

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-4
0.352

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.351

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CCc1c[nH]c2c(Nc3cc(C)cc(S(N)(=O)=O)n3)cc(F)cc12

BEN-VAN-d8fd1356-14
0.351

View
CC(=O)NCCc1c[nH]c2c(C3(C#CC4CCCNC4)CCCCC3)cc(F)cc12

WAR-XCH-e55cba98-5
0.349

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CC(=O)NCCc1c[nH]c2c(N3CCN(C(=O)Cc4c[nH]c5ncccc45)CC3)cc(F)cc12

MAK-UNK-10572812-12
0.348

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CC(C)[C@H](O)C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-1
0.344

View
CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.344

View
CNCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-2
0.340

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.337

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.337

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-0543f7f2-3
0.337

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12

NAU-LAT-30527ac5-5
0.337

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C=CC(=O)NCCc1c[nH]c2c(NCc3ccc4[nH]cnc4c3)cc(F)cc12

ANT-OPE-b90194ad-1
0.336

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CNCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-1
0.333

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cc(=O)[nH]c4ccccc34)cc(Cl)cc12

NAU-LAT-30527ac5-6
0.333

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cncc4ccccc34)cc(Cl)cc12

NAU-LAT-30527ac5-4
0.330

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CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12

JOH-CHE-3504ac3d-2
0.330

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-10
0.330

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

CAL-AMP-9edebd8f-1
0.330

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-2
0.330

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.330

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.330

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.330

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.330

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COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O

JOH-MEM-5e386bbd-8
0.326

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.325

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Discussion:

Contributor: Gabriel Grand, Reverie Labs, Inc. - Thu, 26 Mar 2020 22:54:39 +0000