Molecule Details

MAK-UNK-be3f299e-2 View Submission
CC(C)(C#N)OCc1ccccc1
Molecular Properties
SMILES:
CC(C)(C#N)OCc1ccccc1
MW: 175.1
Fraction sp3: 0.36
HBA: 2
HBD: 0
Rotatable Bonds: 3
TPSA: 33.02
cLogP: 2.51
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: BBV-94976076

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.304

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Nc1cccc(OCc2ccccc2)c1

MAT-POS-162a9720-7
0.302

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.301

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.288

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.273

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.270

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O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.270

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.269

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OB(O)c1cc(OCc2ccccc2)ccc1F

SER-UNI-400afb01-5
0.267

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C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.254

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CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1

UNK-CYC-68f84b31-36
0.250

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CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.250

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CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-75
0.247

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.246

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CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.243

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.239

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CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-6
0.239

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.236

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.236

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Oc1nc(CCCOCc2ccccc2)c(CCl)o1

MAR-TRE-8a25d817-31
0.235

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.235

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.235

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O=C/C=C/CCc1ccccc1

JAY-JBL-db550ec5-1
0.235

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.234

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.233

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N=C(N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-5
0.232

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.231

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.230

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.230

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.227

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.226

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COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

FAR-UNI-a04c1544-1
0.225

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.225

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.224

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.222

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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1

MAT-POS-bfefc3ea-2
0.222

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.222

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CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.222

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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O

FAR-UNI-124f5ee8-1
0.221

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.221

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.219

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.218

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.217

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.217

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.216

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.216

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.215

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.215

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N#C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-UNK-82caa8e7-1
0.214

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O=S(=O)(Nc1cc2c(cc1OCc1ccccc1)OCO2)c1ccccc1

ROD-UFR-74bef589-1
0.213

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.213

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O=S(=O)(Nc1ccccc1)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-86d8d6a3-1
0.213

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OCC(COc1csc(CCl)n1)OCc1ccccc1

MAR-TRE-36bf7dba-94
0.211

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CCCSCNCCc1ccccc1

MAK-UNK-194150d3-6
0.211

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CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.210

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.210

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.209

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.208

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.207

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.207

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.206

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.206

View
N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.206

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.205

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O=S(=O)(c1cc2c(cc1OCc1ccccc1)OCO2)N1CCOCC1

ROD-UFR-93b30032-1
0.205

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COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1

MAR-UNI-c84db004-7
0.205

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccnc1

LON-WEI-adc59df6-13
0.204

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC(=O)OCc2ccccc2)c2cccnc2)cc1

ALP-POS-88a7a97e-44
0.204

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.203

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O=S(O)C(O)/C=C/CCc1ccccc1

JAY-JBL-db550ec5-2
0.203

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.203

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.203

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CCNC(=N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-16
0.203

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N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2
0.203

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O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.203

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

DRA-CSI-47e38074-6
0.203

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O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.203

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.203

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.200

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

DRA-CSI-47e38074-13
0.200

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O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-18
0.200

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.200

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.200

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C

MAT-POS-bfefc3ea-3
0.200

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.200

View
COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.200

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.200

View
c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.200

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.200

View
COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.200

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

JOH-MSK-8ad0fd05-1
0.198

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.197

View
CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.197

View
O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.197

View
CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.197

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.197

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OCc2ccccc2)c1)c1cccnc1

LON-WEI-adc59df6-38
0.196

View
O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.195

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.194

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.194

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Discussion:

Contributor: Maksym Voznyy - Sat, 23 May 2020 13:48:14 +0000