Molecule Details

IND-SYN-6c8299e8-1 View Submission
O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1
Molecular Properties
SMILES:
O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1
MW: 278.739
Fraction sp3: 0.43
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 46.34
cLogP: 2.7726
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine REAL: Z1562124948
Enamine Extended REAL: m_270062____7601084____8147258

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.487

View
O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.487

View
c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1

WIL-UNI-d4749f31-25
0.429

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.418

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.373

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C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.368

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NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12

SEA-TRI-f744d433-1
0.366

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NCC1CCc2[nH]c(C3CCCN(C(=O)CCl)C3)cc2C1

HAR-NEW-972ef1cc-1
0.352

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O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.349

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.348

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N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.347

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NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1

HAR-NEW-972ef1cc-2
0.345

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C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12

SEL-UNI-49ab05bd-4
0.341

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Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.340

View
NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.333

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O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.330

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.329

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.329

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O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.319

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.307

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C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1

DAV-IMP-59dd6621-2
0.304

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.303

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.302

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.299

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O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.297

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.293

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.289

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.289

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.287

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.286

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O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.286

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

MAK-UNK-af83ef51-1
0.286

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.284

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.283

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.282

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

MAR-TRE-6a44bbf2-79
0.282

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

MAK-UNK-750cfbcc-3
0.282

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CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.280

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.279

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.279

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Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.278

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.278

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.277

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.276

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CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.275

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

VIR-GIT-7b3d3065-2
0.274

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

AAR-POS-0daf6b7e-9
0.274

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.274

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.274

View
O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.274

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.273

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)[C@H](c2ccccc2)C1

JOE-SYG-2c9a1216-1
0.272

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.272

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.271

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.271

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.271

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.271

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.270

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.270

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.270

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.270

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.270

View
CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1

THO-SYG-f9b2970d-8
0.270

View
O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)C1CCSC1

DAN-MCD-5390ac8b-1
0.270

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.270

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O=C(CCl)N1Cc2ccccc2C(C2CCCS2)C1

MIH-UNI-e573136b-11
0.270

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C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1

SEL-UNI-49ab05bd-7
0.270

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CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.269

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O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.269

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O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1

JON-MCD-47e58de1-1
0.269

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.268

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.268

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.267

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.267

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

MAR-TRE-6a44bbf2-66
0.266

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O=C(CCl)N1CCC(c2ccc(O)cc2)OC1

NIM-UNI-43fe0159-3
0.266

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

MAK-UNK-750cfbcc-4
0.266

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1

DAN-MCD-881986d8-1
0.265

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

MAK-UNK-6ca90168-1
0.265

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.264

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Cc1nc(C)c(CC(=O)N2CCCC(c3nnc4ccccn34)C2)c(=O)[nH]1

MAR-TRE-c8530538-82
0.264

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.263

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.263

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Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-1
0.263

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.263

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.261

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1

MED-COV-4280ac29-27
0.261

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-12211982-4
0.260

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-a533afbc-4
0.260

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NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.260

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O=C(Nc1ccccc1Oc1ccccn1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-8
0.260

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CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.260

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1

DAN-MCD-1c3944e2-1
0.260

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

LON-WEI-120e5cf5-15
0.259

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

MAR-TRE-6a44bbf2-86
0.259

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.259

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.259

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.259

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.259

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.259

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Discussion:

Contributor: indira sen, Syngenta - Tue, 21 Apr 2020 02:55:03 +0000