Molecule Details

ASH-UNK-e28bb067-5 View Submission
O=C(CCl)N1C=NOC1
Molecular Properties
SMILES:
O=C(CCl)N1C=NOC1
MW: 148.0
Fraction sp3: 0.5
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 41.9
cLogP: -0.02
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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O=C(CCl)N1C=COC1

MAK-UNK-4b073b5c-22
0.425

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O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.400

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.361

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O=C(CCl)N1C=CCC1

MAK-UNK-4b073b5c-15
0.333

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O=C(CCl)N1C=CC=NC1

SAD-SAT-edc8a235-8
0.333

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O=C(CCl)N1C=CSC1

MAK-UNK-4b073b5c-20
0.326

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.319

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
0.316

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.310

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O=C(CCl)N1CNO1

MAK-UNK-95198336-8
0.308

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O=C(CCl)N1C=CCO1

MAK-UNK-4b073b5c-21
0.302

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.297

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

SAD-SAT-1b030f84-9
0.297

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O=C(CCl)N1CCC2(CC1)OCCO2

SAD-SAT-65574d3f-5
0.292

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.289

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.289

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.286

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.286

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O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.279

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O=C(CCl)N1CCN(C(=O)N2C=COC2)CC1

MAK-UNK-52a1ef4b-3
0.278

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O=C(CCl)N1CCN(C(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-4
0.278

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.275

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O=C(CCl)N1CCCO1

MAK-UNK-4b073b5c-19
0.273

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O=C(CCl)N1CSCO1

MAK-UNK-4b073b5c-18
0.267

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.263

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.262

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O=C(CCl)N1C[S+]([O-])C1

MAK-UNK-95198336-11
0.262

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.262

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O=C(CCl)N1C=CCC1=O

MAK-UNK-4b073b5c-14
0.261

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O=C(CCl)N1C=CCS1(=O)=O

MAK-UNK-6c8f5f75-6
0.261

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O=C(CCl)N1CSCCO1

SAD-SAT-6b5a89f0-6
0.261

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.261

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.260

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

NIM-UNI-43fe0159-3
0.259

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CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-9
0.258

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

AAR-POS-0daf6b7e-21
0.256

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.256

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O=C(CCl)N1c2ccccc2N(C(=O)CCl)c2ccccc21

AAA-OOO-6ef70637-1
0.256

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.255

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

NIM-UNI-43fe0159-1
0.254

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O=C(CCl)N1CCN(S(=O)(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-3
0.254

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

NIM-UNI-43fe0159-5
0.254

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.254

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

MAK-UNK-704ed37c-3
0.250

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

NIM-UNI-43fe0159-4
0.250

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NC1=CN(C(=O)CCl)C(=O)C1

ASH-UNK-e28bb067-8
0.250

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

MAK-UNK-704ed37c-11
0.250

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

NIM-UNI-43fe0159-6
0.246

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.246

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O=C(CCl)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-10
0.245

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.244

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.244

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.242

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

AAR-POS-d2a4d1df-33
0.242

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

MAR-TRE-6a44bbf2-39
0.242

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.241

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.241

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.241

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NC(=O)C1CCN(C(=O)CCl)CN1

MAK-UNK-704ed37c-14
0.240

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.239

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

NIM-UNI-43fe0159-7
0.238

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.238

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O=C(CCl)N1CCN(S(=O)(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-2
0.237

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.237

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N#CC1=NCN(C(=O)CCl)C1

SAD-SAT-6b5a89f0-3
0.235

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.235

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.234

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COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.234

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.234

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

MAK-UNK-987948f6-5
0.234

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

MAK-UNK-6ca90168-16
0.234

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O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.234

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

JAY-UNK-11f5bdbd-1
0.233

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O=C(CCl)N1CCN(S(=O)(=O)C2=CN[SH]=C2)CC1

MAK-UNK-d4768348-2
0.233

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Cc1nc(C2(NC(=O)CCl)CCCCC2)no1

MAR-TRE-6a44bbf2-25
0.233

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.232

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.232

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O=C(CCl)N1CCN(C(=O)N2C=CSC2)CC1

MAK-UNK-52a1ef4b-2
0.232

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O=C(CCl)N1CCN(C(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-5
0.232

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.232

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O=C(CCl)N1CCN(C(=O)n2cccc2)CC1

MAK-UNK-52a1ef4b-1
0.231

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

MAK-UNK-c97f7c8f-1
0.231

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CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-11
0.231

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NC(=O)C1CCN(C(=O)CCl)OC1

MAK-UNK-704ed37c-15
0.231

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.231

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O=C(CCl)N1CCN(S(=O)(=O)C2=NC[SH]=C2)CC1

MAK-UNK-d4768348-3
0.230

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

MAK-UNK-6ca90168-18
0.229

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

MAK-UNK-6ca90168-17
0.229

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

MAK-UNK-704ed37c-12
0.229

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

MAK-UNK-750cfbcc-1
0.229

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.229

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

MED-COV-4280ac29-11
0.227

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CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.227

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-bf9c9ac8-6
0.226

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-9a3d118a-2
0.226

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

MAK-UNK-987948f6-4
0.224

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.224

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O=C(CCl)N1CCN(C(=O)N2CCCC2)CC1

MAK-UNK-704ed37c-10
0.224

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

SAD-SAT-5b1897b2-9
0.224

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

SAD-SAT-1b030f84-8
0.224

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Discussion:

Contributor: Ashvethaa Rameshkumar - Fri, 22 May 2020 21:19:08 +0000