Molecule Details

SAD-SAT-f2e2579e-6 View Submission
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
Molecular Properties
SMILES:
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
MW: 458.1
Fraction sp3: 0.56
HBA: 6
HBD: 0
Rotatable Bonds: 5
TPSA: 121.14
cLogP: 0.91
Covalent Warhead: ✔️
Covalent Fragment: ✔️

nitro group

Oxygen-nitrogen single bond

aromatic NO2

Dye 16 (1)

Hetero_hetero

O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6

View

O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1

SAD-SAT-9a6c5cf3-10
0.689

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.654

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1

SAD-SAT-9a6c5cf3-5
0.610

View
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-9a6c5cf3-7
0.573

View
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-5
0.564

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.543

View
Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1

SAD-SAT-9a6c5cf3-4
0.538

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1

SAD-SAT-f2e2579e-3
0.537

View
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-9a6c5cf3-2
0.524

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1

SAD-SAT-9a6c5cf3-9
0.518

View
O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1

SAD-SAT-f2e2579e-8
0.512

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1

SAD-SAT-9a6c5cf3-6
0.506

View
O=C(CCl)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1

SAD-SAT-9a6c5cf3-1
0.495

View
O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1

SAD-SAT-f2e2579e-9
0.489

View
O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1

SAD-SAT-f2e2579e-1
0.484

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1

SAD-SAT-f2e2579e-7
0.484

View
O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.474

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.473

View
C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.471

View
O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1

SAD-SAT-f2e2579e-2
0.468

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.461

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.461

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.461

View
O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.456

View
O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.456

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.443

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

AAR-POS-0daf6b7e-9
0.443

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

VIR-GIT-7b3d3065-2
0.443

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.438

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.438

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.427

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-7
0.418

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-76ad4ac9-11
0.410

View
O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-03406596-9
0.410

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

MAK-UNK-7c9d1431-6
0.405

View
O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28
0.405

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.404

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.398

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.395

View
C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.393

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.393

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

MAK-UNK-7c9d1431-4
0.393

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1

TAT-ENA-80bfd3e5-25
0.393

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COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-1
0.389

View
O=C(CCl)N1CCC(C(=O)N2CCNC2)CC1

MAK-UNK-704ed37c-1
0.387

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.378

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.378

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.378

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.378

View
O=C(CCl)N1CCN(C(=O)C2CC2)CC1

SAD-SAT-5b1897b2-9
0.377

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.377

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.377

View
N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.376

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O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1

KAT-UNK-b2a0d5b1-1
0.373

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

DRR-IMP-dff87f5e-3
0.372

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

AAR-POS-d2a4d1df-44
0.372

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)CC1

MAK-UNK-c74072e5-8
0.370

View
CC(C)(C)C1CN(C(=O)C2CCN(C(=O)CCl)CC2)CCN1CCOc1ccccc1

SAD-SAT-29425be4-26
0.364

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O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.364

View
O=C(CCl)N1CCC(C(=O)N2CCSC2)CC1

MAK-UNK-704ed37c-4
0.364

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.362

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.362

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.362

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.361

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-dff87f5e-2
0.360

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

MAK-UNK-7c9d1431-3
0.360

View
O=C(CCl)N1CCC(C(=O)N2CNOC2)CC1

MAK-UNK-704ed37c-7
0.359

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CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

SAD-SAT-29425be4-23
0.359

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.358

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.358

View
N#Cc1c(Br)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-c74072e5-4
0.354

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.354

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.353

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

DRR-IMP-dff87f5e-7
0.350

View
CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.350

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-68
0.350

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.350

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-LAB-efb042c5-5
0.350

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-27
0.350

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

AAR-POS-d2a4d1df-22
0.350

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

MAR-TRE-6a44bbf2-52
0.350

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

MAR-TRE-6a44bbf2-58
0.350

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

KAY-MCD-d0fe5261-1
0.350

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3
0.350

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

DRR-IMP-dff87f5e-1
0.350

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
0.349

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1

MAK-UNK-7c9d1431-10
0.349

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.349

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O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-12
0.349

View
O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-03406596-2
0.349

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(OCC3CCOCC3)s2)CC1

NIM-UNI-310206f0-70
0.347

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CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.346

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CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.346

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.346

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.346

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O=C(CCl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1

AHN-SAT-de2502ba-3
0.345

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O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.342

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

BEN-DND-03406596-10
0.341

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

LON-WEI-8f408cad-4
0.341

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

AAR-POS-d2a4d1df-23
0.341

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Discussion:

Contributor: Sadit Joarder, SATEC - Tue, 09 Jun 2020 08:48:57 +0000