Molecule Details

MAR-TRE-1c920f6f-23 View Submission
N#CCn1c(=O)oc2ccccc21
Molecular Properties
SMILES:
N#CCn1c(=O)oc2ccccc21
MW: 174.04
Fraction sp3: 0.11
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 58.93
cLogP: 1.12
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3703090775
MolPort: MolPort-000-453-646

N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.585

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

MAR-TRE-a3327163-14
0.452

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Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1

JAG-UCB-ef2c0e8e-3
0.400

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.346

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.323

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N#CCCCn1c(=O)oc2ccc(Cl)cc21

MAR-TRE-6c5ef77a-50
0.313

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.254

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.242

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

MAR-TRE-0fda4e82-88
0.232

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.224

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N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-0fda4e82-3
0.224

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.219

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N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1

BAR-COM-0f94fc3d-32
0.218

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N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.215

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

MAR-TRE-0fda4e82-52
0.211

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

MAR-TRE-0fda4e82-37
0.211

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O=C(O)Cn1c(=O)oc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-1
0.209

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N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1

MAR-TRE-0fda4e82-39
0.209

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.208

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N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1

BEN-DND-61647d40-4
0.207

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.206

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NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.205

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N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.204

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.203

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N#CCSc1ncnc2c1oc1ccccc12

MAR-TRE-0fda4e82-7
0.203

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.200

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.200

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.200

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O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1

BAR-COM-0f94fc3d-37
0.198

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CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21

BAR-COM-4e090d3a-51
0.198

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.197

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

MAR-TRE-0fda4e82-25
0.197

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N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-4
0.196

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N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-5
0.196

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.195

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N#CCN1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-1
0.195

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.195

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

MAR-TRE-0fda4e82-27
0.194

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N#CCCSCc1ccc(C(=O)O)o1

MAR-TRE-1c920f6f-55
0.194

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N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12

UNK-UNK-2ede4078-36
0.193

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CCCn1c(=O)n(CCC(=O)Nc2ccc(N)nc2)c2ccccc21

MAR-TRE-d0525fbf-82
0.193

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.192

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CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21

BAR-COM-0f94fc3d-51
0.192

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CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1

BAR-COM-0f94fc3d-10
0.190

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O=C(Nn1cnc2ccccc21)c1oc2ccccc2c1CSc1nnc[nH]1

TAT-ENA-80bfd3e5-33
0.190

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.190

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.190

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.190

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O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.189

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.188

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.188

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.188

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.188

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N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.188

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N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-a3327163-3
0.188

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.188

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.188

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.188

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.188

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O=C(N1CCOCC1)N1CCN(CCCn2c(=O)[nH]c3ccccc32)C1

JON-UNI-57097b3f-6
0.187

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

MAR-TRE-0fda4e82-57
0.187

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N#CCCSCc1ccc2oc(C(=O)O)cc2c1

MAR-TRE-14ce9fd6-72
0.187

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.187

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.187

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N#CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21

MAR-TRE-a3327163-45
0.186

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.186

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-1
0.186

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O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-3b92565d-12
0.186

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

RAJ-NOV-842d5654-2
0.185

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

MAR-UNI-c84db004-9
0.185

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O=C(Cc1cccc(Cl)c1)Cn1c(=O)[nH]c2ccccc21

VLA-UCB-1dbca3b4-2
0.185

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.185

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.185

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C#CCN(CC#N)S(=O)(=O)c1ccccc1

MAK-UNK-be3f299e-4
0.185

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.184

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COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.184

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.183

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.183

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NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-34
0.183

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N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.183

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.183

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-82
0.183

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.183

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Cc1nnc2c(=O)n(CC(=O)NCC3CC3)c3cccnc3n12

MAR-TRE-4b834d9a-84
0.182

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COC(=O)c1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-3e4e6814-30
0.181

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O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.181

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O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-48
0.181

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N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1

UNK-CYC-68f84b31-2
0.181

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.181

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Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1Cl

UNK-UNK-2ede4078-69
0.180

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Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-61
0.180

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O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1

MAT-POS-ea426761-4
0.180

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Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1

WIL-UNI-2a57d06c-44
0.180

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N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-6
0.179

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.178

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.178

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CCn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21

MAR-TRE-9c797165-40
0.178

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.177

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.177

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

WIL-NOV-649f4ed0-4
0.176

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000