Molecule Details

SAD-SAT-7d5528d9-24 View Submission
Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1
Molecular Properties
SMILES:
Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1
MW: 312.14
Fraction sp3: 0.37
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 15.27
cLogP: 4.65
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.612

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.573

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.464

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.462

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.462

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

HYO-UNK-49a60884-1
0.423

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

JOH-UNI-0e1753c1-3
0.423

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

AAR-POS-d2a4d1df-35
0.423

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

MED-COV-4280ac29-15
0.423

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Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.405

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

JOH-UNI-0e1753c1-2
0.403

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Clc1cccc(CN2CCC3(CC2)Cc2ccncc2N3)c1

SAD-SAT-7d5528d9-15
0.393

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

MAK-UNK-6ca90168-13
0.392

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

JOH-UNI-23d9e1b1-1
0.392

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

JOH-UNI-0e1753c1-1
0.390

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Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-13
0.386

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2

SAD-SAT-7d5528d9-49
0.379

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

SAD-SAT-7d5528d9-7
0.378

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Clc1cccc(CC2(c3ccc4cc3NC4)CCOCC2)c1

SAD-SAT-7d5528d9-23
0.376

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.374

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N=CC1CN(Cc2cccc(Cl)c2)CCO1

ASH-SAT-43770c7d-3
0.367

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c1cc2cc(c1)C1(CCC(c3ccc4cc3NC4)C1)C2

SAD-SAT-7d5528d9-29
0.366

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c1cc(Cc2ccc3cc2NC3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-22
0.365

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O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-1
0.348

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.346

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.345

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

SEA-TRI-9e600f3c-1
0.344

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-1
0.340

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.337

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)C2

SAD-SAT-7d5528d9-36
0.337

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.322

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Clc1cccc(CN2CCC34C(=C3Nc3cnccc34)C2)c1

SAD-SAT-7d5528d9-42
0.319

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Clc1cccc(CC23CCC(C2)c2ccncc2NC3)c1

SAD-SAT-7d5528d9-38
0.319

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-12
0.316

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.316

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

SEA-TRI-146a67b6-1
0.315

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.315

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.310

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NC(=O)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-5
0.303

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-3
0.300

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CC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

JOH-UNI-0e1753c1-5
0.300

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(Cl)c1

JOH-IMS-1436231f-2
0.298

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1

DAN-LON-a5fc619e-6
0.297

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2cccs2)C1

DAN-LON-a5fc619e-9
0.297

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O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-4
0.295

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.295

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CC1(C)CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-2
0.294

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CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-7
0.293

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CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.292

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Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-1
0.291

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.289

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

DRR-IMP-38dce17f-2
0.287

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.286

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

SAD-SAT-c989feaa-7
0.286

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

SAD-SAT-c989feaa-6
0.286

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

MIC-UNK-42806bd5-1
0.284

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

ALP-POS-90e38439-2
0.284

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.284

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

MAT-POS-500ca5bf-2
0.284

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.284

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

JOH-UNI-0e1753c1-4
0.283

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Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-2
0.281

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.276

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

AAR-POS-d2a4d1df-24
0.275

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

MAT-POS-ee51dedd-1
0.274

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c1cc(CN2CCOCC2)cc(C2Cc3ccncc3N2)c1

SAD-SAT-7d5528d9-14
0.271

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.267

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.267

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NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-44
0.267

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.267

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CC(C)C[C@@H]1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-45
0.266

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

MIC-UNK-fc94cdb5-1
0.265

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Clc1cccc(CC2(c3ccc4cc3C4)CCOCC2)c1

SAD-SAT-7d5528d9-20
0.264

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

MAT-POS-0bc33984-1
0.264

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.263

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

JOK-SYG-18591e8f-1
0.262

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O=C(Cc1cccc(Cl)c1)NC1CNCc2ccccc21

RUB-POS-1325a9ea-6
0.261

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O=C1N(Cc2cccc(Cl)c2)CCN1c1nccc2[nH]ncc12

ALP-POS-91609ae9-3
0.260

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

PAU-UNI-8cdd41c7-1
0.260

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

SAD-SAT-581007d4-1
0.259

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

SAD-SAT-581007d4-2
0.259

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.259

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.259

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1

JAN-GHE-f4ca5a00-16
0.258

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O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-2
0.258

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O=c1ccccn1Cc1snnc1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-6
0.258

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Clc1cccc(CC23CCC(CNc4cnccc42)C3)c1

SAD-SAT-7d5528d9-53
0.258

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.257

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1

PET-UNK-f92d7c0c-3
0.256

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O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.256

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.255

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.255

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O=C1Nc2cc1ccc2C1(Cc2cccc(Cl)c2)CCOCC1

SAD-SAT-7d5528d9-10
0.255

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.255

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.255

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.255

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.254

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

MAK-UNK-af83ef51-11
0.253

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

ALP-POS-8b8a49e1-8
0.253

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.253

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Discussion:

Contributor: Sadit Joarder, SATEC - Tue, 19 May 2020 01:46:20 +0000