Molecule Details

NIM-UNI-b87c0f72-2 View Submission
COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1
Molecular Properties
SMILES:
COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1
MW: 359.809
Fraction sp3: 0.32
HBA: 5
HBD: 0
Rotatable Bonds: 4
TPSA: 65.49
cLogP: 3.166
Covalent Warhead: ✗
Covalent Fragment: ✔️

beta-keto/anhydride

Ketones

Ketone

Ester

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

MED-COV-4280ac29-15

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-2
1.000

View
COC(=O)C1C(=O)C[C@@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-3
0.606

View
COC(=O)C1C(=O)C[C@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-4
0.606

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.365

View
COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.348

View
O=C1Nc2cnccc2C12CCC2Cc1cccc(Cl)c1

SAD-SAT-7d5528d9-47
0.344

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.341

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.341

View
O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.337

View
Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.333

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.333

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CC(C)CCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-14
0.333

View
CC(=O)Nc1cnccc1C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-5
0.330

View
CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-12
0.330

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.326

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.326

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.323

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NCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-13
0.321

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-1
0.320

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Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.320

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.319

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Cc1ccncc1NC(=O)C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-4
0.317

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.316

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Cc1ccncc1CC1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-17
0.316

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O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.315

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Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.314

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Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-9
0.314

View
CC(=O)Nc1cnccc1C1(Cc2cccc(Cl)c2)CCOC1

SAD-SAT-7d5528d9-50
0.314

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O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.312

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CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.312

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.312

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Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.311

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.311

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.311

View
CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-9
0.311

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CN1CCN(CCNC(=O)[C@H]2CC(Cc3cccnc3)=C[C@H]2c2cccc(Cl)c2)CC1

DAR-DIA-43a5904b-17
0.310

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CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.309

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O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-4
0.309

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.309

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-7
0.309

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.309

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.308

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Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-3
0.308

View
O=C(NCCN1CCOCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-16
0.308

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CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.307

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NCCCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-12
0.306

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O=C(Cc1cccc(Cl)c1)Nc1noc2cnccc12

JIN-POS-6dc588a4-16
0.306

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

NAU-LAT-a5c7d7cb-14
0.306

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

ROB-UNI-daaf9793-2
0.306

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.306

View
Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-11
0.306

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.305

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.305

View
CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.305

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CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-19
0.305

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COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-4
0.305

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.304

View
CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.304

View
Cc1ccncc1NC(=N)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-6
0.304

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.304

View
O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.303

View
O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.303

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.303

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.303

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.303

View
Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.302

View
Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.302

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.301

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Cc1ccncc1NCC1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-12
0.301

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.301

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.301

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.300

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.300

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.300

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.300

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1

NIM-NMI-8bb27a2b-14
0.299

View
O=C(NCCN1CCCCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-15
0.299

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8
0.299

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

NAU-LAT-a5c7d7cb-13
0.299

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

VLA-UCB-1dbca3b4-1
0.299

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

RUB-POS-1325a9ea-23
0.299

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
0.299

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.299

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.299

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.299

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.299

View
Cc1ccncc1NS(=O)(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-17
0.298

View
NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.297

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.297

View
CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.297

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O

PET-UNK-7a31b064-6
0.297

View
C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.297

View
Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.297

View
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.297

View
O=C(Cc1cccc(Cl)c1)N1CCc2ccncc21

SAM-UNK-2684b532-14
0.296

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.295

View
O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.295

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.295

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Discussion:

Contributor: Nimesh Mistry, University of Leeds - Thu, 02 Apr 2020 06:57:07 +0000