Molecule Details

MAK-UNK-4b073b5c-24 View Submission
N#CCC(N)=O
Molecular Properties
SMILES:
N#CCC(N)=O
MW: 84.03
Fraction sp3: 0.33
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 66.88
cLogP: -0.61
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-17156
Enamine SCR: Z56896153
Mcule: MCULE-8538286230
MolPort: MolPort-000-150-449

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

LON-WEI-8f408cad-3

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

ASH-UNK-e28bb067-2
0.333

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

MAR-TRE-1c920f6f-89
0.333

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.323

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.304

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N#CC1C(O)C1C(N)=O

ABI-SAT-2adc218e-9
0.286

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

MAK-UNK-6ca90168-18
0.286

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N#CCC(=O)n1ccn(C(=O)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-81
0.278

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.276

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N#CCF

ABI-SAT-2adc218e-7
0.263

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

MAR-TRE-a3327163-37
0.262

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.250

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.250

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

MAR-TRE-0fda4e82-97
0.250

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.250

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.250

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

MAR-TRE-0fda4e82-48
0.227

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.227

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

MAR-TRE-a3327163-28
0.226

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.222

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.222

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.220

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

MAR-TRE-0fda4e82-74
0.220

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NCc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-1
0.219

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

WIL-NOV-649f4ed0-4
0.217

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.217

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.217

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.216

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.214

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.214

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

MAR-TRE-0fda4e82-30
0.213

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.212

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

MAR-TRE-14ce9fd6-4
0.212

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N#CCC(=S)n1ccn(C(=S)CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-49
0.211

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.209

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.205

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CCC(=O)S1=CN(C(=O)C#N)CC=C1

ABI-SAT-897caeb8-3
0.205

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N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.204

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NCC(N)C(=O)O

HUN-WAB-acb6a578-1
0.200

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.200

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

MAR-TRE-6c5ef77a-6
0.200

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

MAR-TRE-1c920f6f-59
0.200

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.196

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

MAK-UNK-6c8f5f75-3
0.195

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CC(=O)CC(=O)c1nnc(C#N)s1

ABI-SAT-897caeb8-4
0.195

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

MAK-UNK-95198336-9
0.194

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N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.193

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

ABI-SAT-e641dd33-1
0.192

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

MAR-TRE-0fda4e82-52
0.192

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

MAR-TRE-6c5ef77a-57
0.191

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CCC(=N)N

AAR-POS-d2a4d1df-17
0.190

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

MAR-TRE-6c5ef77a-62
0.190

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N=C(N)CCl

SAD-SAT-1b030f84-1
0.190

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2=O

MAR-TRE-1c920f6f-16
0.190

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.189

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N#CC(CC(=O)C1N=CC(Cl)N1)C(N)=O

ABI-SAT-897caeb8-5
0.188

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

MAR-TRE-0fda4e82-39
0.188

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.188

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

MAT-POS-162a9720-11
0.186

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.186

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COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.186

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

MAK-UNK-6ca90168-17
0.184

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NC(=O)CC(=O)n1ccn(C(=O)CC(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-67
0.184

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

MAK-UNK-6c8f5f75-1
0.184

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

MAK-UNK-95198336-10
0.184

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N#Cc1c[nH]c2cc(C(N)=O)c(F)cc12

ABI-SAT-aa268ad7-4
0.184

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.184

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.183

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CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-a3327163-10
0.182

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.182

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

MAR-TRE-a3327163-24
0.182

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.180

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CCC(=O)Nc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-11
0.180

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

MAR-TRE-a3327163-52
0.179

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

ASH-UNK-e28bb067-9
0.179

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N#Cc1ccncc1-c1ccc(S(N)(=O)=O)c(C(N)=O)c1

SAD-SAT-89668ff1-5
0.179

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N#Cc1cc(O)cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)c1

ANG-FNM-4baa7e20-1
0.179

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.179

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.178

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.177

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

SAD-SAT-89668ff1-8
0.176

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NC(=O)C(CO)n1ccn(C(CO)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-14
0.175

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.175

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CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43
0.174

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.174

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.174

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

MAR-TRE-14ce9fd6-17
0.174

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.174

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

MAR-TRE-0fda4e82-88
0.173

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CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.172

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

SAN-PRS-c955de36-1
0.171

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

MAK-UNK-704ed37c-11
0.171

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.171

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.171

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

SAD-SAT-edc8a235-7
0.171

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.171

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

MAR-TRE-0fda4e82-50
0.171

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CC(=O)C(=O)c1cpc(C#N)[nH]1

ABI-SAT-897caeb8-2
0.171

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.171

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.170

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.170

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 06:26:43 +0000