Molecule Details

MAR-TRE-0fda4e82-74 View Submission
COc1ccc(C(=O)NCC#N)cc1
Molecular Properties
SMILES:
COc1ccc(C(=O)NCC#N)cc1
MW: 190.07
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 62.12
cLogP: 0.95
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3348063306
MolPort: MolPort-001-507-150

cyanohydrin

N-C-Hal or cyano methyl

cyanamide

COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.578

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.451

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COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.377

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.373

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.362

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.357

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.347

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.346

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COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-1c920f6f-94
0.343

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COc1ccc(NC(=O)NC(C)(C)C#N)cc1

MAR-TRE-6c5ef77a-25
0.339

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.333

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COc1ccc(C(=O)Cn2ccn(CC(=O)c3ccc(OC)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-29
0.333

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COc1ccc(C(=O)CCNC(CO)C(=O)O)cc1

MAR-TRE-fd17a9b8-61
0.333

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.323

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.318

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COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.316

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.308

View
COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.306

View
COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.304

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.302

View
COc1ccc(C(=O)Nc2cccc(/C=C3/C(=O)NC(=O)c4ccccc43)c2)cc1

LON-WEI-ff7b210a-6
0.300

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.299

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COCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-100
0.299

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.298

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C=CC(=O)N1CCN(CC)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21

DAV-IMP-59dd6621-24
0.296

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-46
0.294

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COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O

MAR-TRE-e86a56b5-83
0.293

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COc1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-57
0.292

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COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-66ac689e-23
0.292

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.290

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COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.290

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.290

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COc1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-a3327163-88
0.288

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CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.286

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.284

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-18
0.284

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

AAR-POS-0daf6b7e-18
0.283

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.281

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.280

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COc1ccc(C(CCO)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-47
0.279

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COc1ccc(S(N)(=O)=O)cc1

LIZ-THE-6efed59f-3
0.277

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COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-94
0.275

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COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.275

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.273

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.273

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COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.273

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COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-7
0.271

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N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.270

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COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.270

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COc1ccc(C(CCC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-50
0.268

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.267

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CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-a9136c7b-78
0.267

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COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.267

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CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

JON-UNI-4b544d07-6
0.266

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.266

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COC(=O)c1ccc2oc(=O)n(CC#N)c2c1

MAR-TRE-a3327163-14
0.265

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COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-80
0.264

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.262

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COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.260

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COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-2
0.260

View
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC)cc2)N2C=C(C#N)C=C[C@@H]21

MAR-TRE-e86a56b5-93
0.258

View
COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.258

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.258

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COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.257

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COc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-59
0.257

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COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.254

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.254

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COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.254

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.254

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COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.253

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COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1

AAR-POS-fca48359-4
0.253

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COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.250

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.250

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.250

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COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.250

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COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-9
0.250

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Cc1nc(CN(C)C(=O)NCC#N)cs1

MAK-UNK-be3f299e-1
0.250

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C#CCNC(=O)c1ccc2c(c1)CCCN2C(=O)C=C

DAV-IMP-59dd6621-29
0.250

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COc1ccc(C(CN2CCCC2)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-69
0.250

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.247

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

PEI-IMP-668afc53-1
0.247

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.247

View
COC(=O)c1ccc(C(N)=O)cc1

SAN-PRS-c955de36-1
0.245

View
CCc1c(C)nc(SCC(=O)Nc2ccc(OC)cc2)nc1O

MAR-TRE-f5c2d31c-76
0.243

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COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.243

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COc1ccc2c(ccn2CCC(=O)NCCC(=O)O)c1

MAR-TRE-fd17a9b8-73
0.243

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COc1cc(OC)cc(C(=O)c2nc(O)oc2CCl)c1

MAR-TRE-8a25d817-74
0.242

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CNC(=O)c1ccc(CNC(=O)NCc2ccc(NC(C)C)cc2)cc1

AAR-UNI-c25c2f1e-27
0.242

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.242

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.242

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.241

View
COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.241

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COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.240

View
C=CC(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1

RAL-MED-9a5eb9cb-13
0.240

View
COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.239

View
COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.239

View
COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.239

View
COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.238

View
COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(C)=O)N2c3ccc(OC)cc3C=C[C@@H]21

MAR-TRE-e86a56b5-68
0.238

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.238

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000