Molecule Details

ASH-SAT-43770c7d-3 View Submission
N=CC1CN(Cc2cccc(Cl)c2)CCO1
Check Availability on Manifold
Molecular Properties
SMILES:
N=CC1CN(Cc2cccc(Cl)c2)CCO1
MW: 238.09
Fraction sp3: 0.42
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 36.32
cLogP: 2.19
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

Imines

acyclic C=N-H

imine2

Imine 3

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

AAR-POS-d2a4d1df-2

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.508

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.508

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

DAN-LON-a5fc619e-4
0.446

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

MED-COV-4280ac29-13
0.431

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

JOH-UNI-0e1753c1-2
0.418

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

MAK-UNK-6ca90168-13
0.406

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

DAN-LON-a5fc619e-10
0.397

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.397

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

HYO-UNK-49a60884-1
0.397

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

AAR-POS-d2a4d1df-35
0.397

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

MED-COV-4280ac29-15
0.397

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

JOH-UNI-0e1753c1-3
0.397

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

MED-COV-4280ac29-2
0.395

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

DAN-LON-a5fc619e-5
0.388

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

JOH-UNI-23d9e1b1-1
0.386

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

SAD-SAT-7d5528d9-35
0.384

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

AVI-UNI-c9bf710f-1
0.372

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.367

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

JOH-UNI-0e1753c1-1
0.365

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

AVI-UNI-70b60925-1
0.364

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

JOH-IMS-1436231f-2
0.355

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.349

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

MAK-UNK-ec98eaf6-45
0.345

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

SAD-SAT-7d5528d9-6
0.345

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2

SAD-SAT-7d5528d9-49
0.341

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

DAN-LON-a5fc619e-1
0.333

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Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.333

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)C2

SAD-SAT-7d5528d9-36
0.330

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.325

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30
0.324

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

ERI-UCB-a0b0dbcb-12
0.322

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

SEA-TRI-9e600f3c-1
0.322

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

SEA-TRI-146a67b6-1
0.322

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Clc1cccc(CN2CCC3(CC2)Cc2ccncc2N3)c1

SAD-SAT-7d5528d9-15
0.321

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

JOH-UNI-0e1753c1-5
0.321

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

SAD-SAT-c989feaa-6
0.321

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

SAD-SAT-c989feaa-7
0.321

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

DAN-LON-a5fc619e-3
0.321

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Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-13
0.318

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

JOH-UNI-0e1753c1-4
0.318

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

SAD-SAT-c989feaa-3
0.313

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

ALP-POS-91609ae9-1
0.312

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Clc1cccc(CN2CCC34C(=C3Nc3cnccc34)C2)c1

SAD-SAT-7d5528d9-42
0.311

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

SAD-SAT-7d5528d9-7
0.311

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

SAD-SAT-c989feaa-5
0.310

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

DAR-DIA-0f7b7cd9-2
0.306

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

DAN-LON-a5fc619e-6
0.302

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

DAN-LON-a5fc619e-9
0.302

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

ALP-POS-91609ae9-2
0.301

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

MAK-UNK-ec98eaf6-44
0.301

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

DAN-LON-a5fc619e-2
0.300

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

DAN-LON-a5fc619e-7
0.299

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O=C(CCl)N1C2CC([C@@H]1Cc1ccc(O)cc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-10799360-33
0.297

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O=C(CCl)N1C2CC([C@@H]1Cc1ccccc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-ec98eaf6-46
0.295

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O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.295

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

PET-UNK-f92d7c0c-5
0.289

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

PET-UNK-f92d7c0c-4
0.289

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O=S1(=O)CC(OCC2CN(Cc3ccccc3)CCO2)C1

MAK-UNK-a7992eb3-22
0.286

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.286

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c1ccc(CN2CCOC(COc3ccccn3)C2)cc1

MAK-UNK-a7992eb3-23
0.286

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

PET-UNK-f92d7c0c-1
0.278

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

PET-UNK-f92d7c0c-6
0.278

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

MAK-UNK-6ca90168-15
0.270

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-79
0.270

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

SAD-SAT-b55127ae-1
0.269

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CC1C(OCC2CN(Cc3ccccc3)CCO2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-20
0.266

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.266

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O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.266

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

ALP-POS-91609ae9-3
0.263

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

MAT-POS-ee51dedd-1
0.263

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.261

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O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-4
0.261

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O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1

DAR-DIA-0f7b7cd9-5
0.261

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

PET-UNK-f92d7c0c-3
0.259

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

MAK-UNK-cd94b63c-1
0.258

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

MAK-UNK-176ca439-3
0.258

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O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-fac72a44-1
0.255

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

MED-COV-4280ac29-14
0.253

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.253

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Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.253

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Clc1cccc(CC2(c3ccc4cc3C4)CCOCC2)c1

SAD-SAT-7d5528d9-20
0.253

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Clc1cccc(CC23CCC24CN3c2cnccc24)c1

SAD-SAT-7d5528d9-46
0.253

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c1ccc(CN2CCOC(COC3CCN(Cc4ccsc4)CC3)C2)cc1

MAK-UNK-a7992eb3-10
0.253

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

SAD-SAT-7d5528d9-5
0.250

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

PET-UNK-f92d7c0c-7
0.250

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccncc1

MAR-TRE-4b834d9a-80
0.250

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c1ccc(CN2CCOC(COCC3(c4ccccn4)CCCC3)C2)cc1

MAK-UNK-a7992eb3-24
0.250

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.250

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.250

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.250

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.250

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

SAD-SAT-7d5528d9-50
0.247

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1

JAN-GHE-f4ca5a00-16
0.247

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O=C(Cc1cccc(Cl)c1)NC12CC3CC(CN(C3)C1)C2

MIC-UNK-b12b7f76-2
0.247

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C1

NAM-UNK-f7c77a48-3
0.247

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

MED-COV-4280ac29-6
0.247

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

AAR-POS-d2a4d1df-24
0.247

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-33
0.245

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O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.244

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N#Cc1nccn1CCCc1cccc(Cl)c1

AAR-RCN-845f9611-1
0.244

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Discussion:

Contributor: Ashvethaa Rameshkumar, SATEC - Thu, 21 May 2020 19:53:30 +0000