Molecule Details

SAD-SAT-581007d4-8 View Submission
C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1
Molecular Properties
SMILES:
C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1
MW: 280.1
Fraction sp3: 0.36
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 43.78
cLogP: 1.88
Covalent Warhead: ✔️
Covalent Fragment: ✗

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.706

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.655

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.655

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.564

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

MAK-UNK-6ca90168-13
0.559

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.518

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.500

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.492

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.468

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.460

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O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.458

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.455

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.448

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.431

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.431

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.429

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.422

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.422

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.413

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.406

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.406

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.400

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.393

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(Cl)c1

MAK-UNK-df1a028e-6
0.386

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NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.386

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

SAD-SAT-b55127ae-1
0.382

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C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-14
0.369

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.369

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.366

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C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.360

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C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1

JAN-GHE-bf40f168-9
0.359

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.356

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

JOH-UNI-23d9e1b1-1
0.353

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1

SEA-TRI-98d2cd42-1
0.348

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.345

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

HYO-UNK-49a60884-1
0.343

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

AAR-POS-d2a4d1df-35
0.343

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

MED-COV-4280ac29-15
0.343

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

JOH-UNI-0e1753c1-3
0.343

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(C)C)C1

SAD-SAT-c989feaa-6
0.342

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(N)=O)C1

SAD-SAT-c989feaa-7
0.342

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

MAK-UNK-6ca90168-16
0.339

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C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1

SAD-SAT-f0a2747f-9
0.338

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

JAN-GHE-6413aaf8-9
0.338

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.338

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.328

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O=C(CCl)N1CCN(C(=O)c2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-5
0.324

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.324

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C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.323

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C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.323

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.321

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C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1

MED-COV-4280ac29-32
0.320

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.316

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.315

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.312

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.310

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.308

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

JAN-GHE-6413aaf8-7
0.307

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.306

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C=CC(=O)N1CCN(S(=O)(=O)CC)CC1

AHN-SAT-02ef6d10-7
0.305

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.305

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.303

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.303

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.301

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.300

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.300

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

JAN-GHE-6413aaf8-5
0.295

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C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-10
0.294

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C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.294

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.294

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.294

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.294

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.294

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.293

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.292

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.292

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CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.291

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Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.291

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(Cl)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-7
0.291

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C=CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-18
0.290

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.289

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CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.289

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CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.288

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.288

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.288

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C=CC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)[C@H](CC(C)C)C1

ANT-OPE-e67e7ba0-1
0.286

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.286

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.286

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C=CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-12
0.284

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O=C(CCl)N1CCN(Cc2cc(O)cc3c2OCO3)CC1

NEH-REV-107bcf72-3
0.282

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CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.282

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.282

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.282

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.280

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.279

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.279

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

DRR-IMP-38dce17f-2
0.278

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03ad4429-3
0.278

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.278

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.278

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Discussion:

Contributor: Sadit Joarder, SATEC - Sun, 21 Jun 2020 00:26:40 +0000