Molecule Details

PAU-WEI-b9b69149-9 View Submission
CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C(F)(F)F)cc3)N3CCN(C(=O)CCl)CC3)cccc12
piperazine-chloroacetamide Ordered Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C(F)(F)F)cc3)N3CCN(C(=O)CCl)CC3)cccc12
MW: 549.037
Fraction sp3: 0.43
HBA: 3
HBD: 2
Rotatable Bonds: 9
TPSA: 68.44
cLogP: 4.9222
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: synthesis in progress

high halogen content (>3)

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

AAR-POS-d2a4d1df-2

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-8
0.809

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.787

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C(F)(F)F)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-56
0.661

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

MED-COV-4280ac29-21
0.558

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CC(=O)NCCc1c[nH]c2c(C(c3ccc(Br)s3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-f734c343-1
0.532

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-55
0.530

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-54
0.509

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

DUN-NEW-f8ce3686-24
0.490

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O=C(CCl)N1CCN(C(CCc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-2
0.471

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N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-5
0.445

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CC(=O)NCCc1c[nH]c2c(CCCC3CN(C(=O)CCl)CCN3C(C)=O)cccc12

HAN-NEW-5f56c3bc-4
0.424

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

PAT-UNK-b2d83456-4
0.419

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-8
0.417

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

NAU-LAT-81109c57-6
0.409

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

DUN-NEW-f8ce3686-21
0.402

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CC(=O)NCCc1c[nH]c2c(CN3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-47
0.400

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

JOK-SYG-b9f02a42-1
0.398

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

NIR-THE-0d6461ce-3
0.398

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

DAR-DIA-fb20be43-11
0.396

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

JOK-SYG-302da050-1
0.396

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

STU-CHA-bc0a9883-1
0.396

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

NAU-LAT-f723e322-1
0.396

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

JOK-SYG-b9f02a42-2
0.391

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

NIR-THE-0d6461ce-2
0.389

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

JOK-SYG-b9f02a42-3
0.388

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.385

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

DAR-DIA-fb20be43-15
0.384

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.384

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

DAR-DIA-fb20be43-14
0.374

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CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.366

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

DUN-NEW-f8ce3686-10
0.362

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

CAL-AMP-9edebd8f-1
0.362

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

ELE-IMP-dfb36048-2
0.362

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1

GIA-UNK-7337c2f3-12
0.359

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

NIR-THE-c331be7a-3
0.357

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CC(=O)NCCc1c[nH]c2c(C34CC(c5ccccc53)N(C(=O)CCl)C4)c(F)ccc12

MAK-UNK-ec98eaf6-41
0.354

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Cc1ccc(CCC(c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-3
0.351

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

JOK-SYG-b7365cd7-1
0.349

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

DAR-DIA-caba39e3-6
0.344

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CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.342

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

ROB-UNI-b2e39629-6
0.340

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CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12

TAM-UNI-d1c3dd9f-19
0.336

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

DAR-DIA-caba39e3-4
0.336

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Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-6
0.333

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

DAR-DIA-caba39e3-5
0.333

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

TAM-UNI-c140e31a-22
0.325

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

MAK-UNK-ec98eaf6-34
0.325

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

MAK-UNK-be5ffcbc-5
0.325

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O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-1
0.324

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

MAK-UNK-be5ffcbc-6
0.321

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

MAK-UNK-10572812-12
0.321

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

PAT-UNK-b2d83456-5
0.319

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

JOH-MSK-d60b0211-1
0.319

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

ROB-UNI-b2e39629-7
0.318

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

TAM-UNI-c140e31a-2
0.316

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

NAU-LAT-81109c57-3
0.316

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CC(=O)NCCc1c[nH]c2c([C@]34CC(c5ccccc53)N(C(=O)CCl)C4)cc(Cl)cc12

MAK-UNK-10799360-31
0.315

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

MAK-UNK-be5ffcbc-9
0.314

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

MAK-UNK-ec98eaf6-33
0.314

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.311

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1

GIA-UNK-7337c2f3-13
0.309

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N#Cc1cccc(C(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-4
0.308

View
N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-52
0.307

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.307

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

GAB-REV-4a4e2ff3-8
0.305

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C=CC(=O)N1CC(NCc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-2
0.305

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

MAK-UNK-be5ffcbc-4
0.304

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CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12

TAM-UNI-d1c3dd9f-24
0.304

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

SAM-UNK-903735bd-1
0.302

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

GAB-REV-4a4e2ff3-13
0.301

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

NAU-LAT-f723e322-2
0.300

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

NAU-LAT-30527ac5-6
0.297

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

GAB-REV-4a4e2ff3-21
0.297

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

NAU-LAT-81109c57-5
0.297

View
CC(=O)NCCc1c[nH]c2cc(N3CCN(C(=O)Cc4c[nH]c5ncccc45)CC3)c(F)cc12

MAK-UNK-10572812-13
0.296

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

MAK-UNK-be5ffcbc-2
0.296

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

AAR-POS-d2a4d1df-2
0.295

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

ASH-UNK-40b46b30-7
0.295

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

JOH-MSK-2d8052dc-1
0.295

View
CC(=O)NCC(c1c[nH]c2ccc(F)cc12)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

MAK-UNK-10572812-1
0.292

View
C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)CCCN(C)C)c[nH]c23)CC1

JAN-GHE-6413aaf8-8
0.291

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

LON-WEI-af038623-6
0.291

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

GAB-REV-4a4e2ff3-19
0.290

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

WAR-XCH-e55cba98-3
0.289

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

DRR-IMP-dff87f5e-6
0.288

View
CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.287

View
O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1

MAR-TRE-4f781e27-23
0.287

View
CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1

SEL-UNI-cd366922-8
0.287

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

GAB-REV-4a4e2ff3-20
0.287

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

TAM-UNI-c140e31a-3
0.286

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.286

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.286

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1

JAN-GHE-6413aaf8-6
0.285

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

NAU-LAT-30527ac5-4
0.285

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

GAB-REV-4a4e2ff3-14
0.284

View
O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.284

View
CC(=O)NCCc1c[nH]c2ccc(CC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc12

JAR-IMP-ed466bb3-19
0.284

View
C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)CC1

JAN-GHE-6413aaf8-1
0.283

View
CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.283

View
Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.283

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Discussion:

Contributor: Paul Gehrtz, Weizmann Institute of Science - Fri, 20 Mar 2020 09:08:25 +0000