Molecule Details

ABI-SAT-897caeb8-4 View Submission
CC(=O)CC(=O)c1nnc(C#N)s1
Molecular Properties
SMILES:
CC(=O)CC(=O)c1nnc(C#N)s1
MW: 195.01
Fraction sp3: 0.29
HBA: 6
HBD: 0
Rotatable Bonds: 3
TPSA: 83.71
cLogP: 0.57
Covalent Warhead: ✗
Covalent Fragment: ✔️

keto_def_heterocycle

beta-keto/anhydride

Ketones

aliphatic ketone not ring and not di-carbonyl

Ketone

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

LON-WEI-8f408cad-3

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.341

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

MAR-TRE-6c5ef77a-79
0.259

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CC(=O)CC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-55
0.238

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.232

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CC(=O)CSc1nsc(SCC(C)=O)c1C#N

MAR-TRE-a3327163-12
0.230

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

MAR-TRE-0fda4e82-66
0.224

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

MAK-UNK-9955b1f3-11
0.222

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.222

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.221

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CC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-75
0.220

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

MAR-TRE-6c5ef77a-11
0.219

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CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.218

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.217

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

MAR-TRE-6c5ef77a-26
0.211

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.211

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.210

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.207

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

MAR-TRE-6c5ef77a-87
0.206

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.205

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.203

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.203

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.203

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.203

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.200

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

MAR-TRE-a3327163-37
0.200

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CC(=O)Nn1cnc(=O)c(C#N)c1

MAR-TRE-3724962b-26
0.200

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.198

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.198

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.198

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.197

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.197

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.197

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CC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-25
0.197

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Cc1sc(NC(=O)CCCC(=O)O)c(C#N)c1C

MAR-TRE-14ce9fd6-56
0.197

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.197

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

MAK-UNK-be3f299e-1
0.197

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.195

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.195

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.194

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.194

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.194

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.194

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.194

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

MAR-TRE-6c5ef77a-31
0.194

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.194

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

MAR-TRE-0fda4e82-22
0.194

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O=C(O)C(Br)C(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-71
0.194

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.193

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

SAD-SAT-6b5a89f0-3
0.193

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

ABI-SAT-2adc218e-5
0.191

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CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.191

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.191

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CC(=O)NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-97
0.191

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CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.191

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CC(=O)OCc1cnc(-n2ccn(C)c2=[Au+]Cl)c(C#N)n1

MAR-TRE-4f39ef4a-84
0.190

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.190

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

MAR-TRE-6c5ef77a-62
0.190

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

JOH-SUS-bab12148-1
0.190

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O=C(O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-46
0.190

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.190

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.189

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.189

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.188

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CC(=O)CC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-51
0.188

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.188

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

MAR-TRE-0fda4e82-30
0.188

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COC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-64
0.188

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

MAR-TRE-0fda4e82-82
0.187

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.187

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.187

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

MAK-UNK-9955b1f3-10
0.186

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.186

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.186

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

MAR-TRE-6c5ef77a-34
0.186

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.186

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

MAR-TRE-d3c2bf0e-58
0.185

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Cc1nnc(SCC#N)s1

MAR-TRE-6c5ef77a-78
0.185

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CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.185

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

MAR-TRE-a3327163-60
0.185

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.185

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.184

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N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1

GAB-FAC-0d239413-1
0.184

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

MAR-TRE-a3327163-24
0.183

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O=C(CS(=O)(=O)O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-60
0.183

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.183

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COC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-8
0.183

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.183

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

MAR-TRE-0fda4e82-19
0.182

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.182

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

MAK-UNK-95198336-14
0.182

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NC(=O)NCC(N)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-52
0.182

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CNC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-95
0.182

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.182

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CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-5
0.181

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Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1

MAR-TRE-1c920f6f-41
0.181

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N#Cc1c(NC(=O)CSc2nnc(N)s2)sc2c1CCCC2

MAR-TRE-1c920f6f-60
0.181

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.181

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CC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-27
0.180

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NC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-77
0.180

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.180

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Discussion:

Contributor: Abintha, SATEC - Thu, 21 May 2020 20:02:52 +0000