Molecule Details

ABI-SAT-2adc218e-5 View Submission
CC1C(C#N)C1C(N)=O
Molecular Properties
SMILES:
CC1C(C#N)C1C(N)=O
MW: 124.06
Fraction sp3: 0.67
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 66.88
cLogP: -0.12
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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

ABI-SAT-2adc218e-9
0.536

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.423

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.423

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.417

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.400

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CC1C(C#N)C1S(C)(=O)=O

ABI-SAT-3cb25904-5
0.344

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.276

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

ASH-UNK-e28bb067-2
0.258

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.250

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.241

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.235

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.235

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.235

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.226

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.212

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.207

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.200

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

MAR-TRE-a3327163-37
0.200

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.194

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.194

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.192

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.191

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.191

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

MAK-UNK-6c8f5f75-3
0.191

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

ABI-SAT-897caeb8-4
0.191

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

MAK-UNK-95198336-9
0.190

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CCOC(=O)C(C#N)N(O)c1cncnc1

MAR-TRE-85681e92-35
0.189

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

ABI-SAT-e641dd33-1
0.188

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.184

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

MAR-TRE-6c5ef77a-73
0.184

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

MAK-UNK-9955b1f3-10
0.184

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

ABI-SAT-aa268ad7-4
0.182

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

MAK-UNK-6c8f5f75-1
0.182

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

MAK-UNK-95198336-10
0.182

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.180

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

MAR-TRE-6c5ef77a-76
0.180

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.179

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N#CC1CC1

MAK-UNK-95198336-1
0.179

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

ASH-UNK-e28bb067-9
0.178

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

DOU-UNK-b5326f8f-1
0.177

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.177

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14
0.176

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.171

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.171

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.171

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.171

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

SAD-SAT-edc8a235-7
0.170

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

MAR-TRE-0fda4e82-22
0.170

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N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LIZ-THE-60ec5b32-1
0.169

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.167

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CC#N

MAK-UNK-4b073b5c-7
0.167

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.167

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N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.167

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.167

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.167

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.164

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

MAR-TRE-0fda4e82-30
0.164

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

MAR-TRE-6c5ef77a-87
0.164

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

MAK-UNK-9955b1f3-6
0.164

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

ABI-SAT-897caeb8-5
0.164

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NC(=O)C1CCN(C(=O)CCl)OC1

MAK-UNK-704ed37c-15
0.163

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.163

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NC(=O)C1CCN(C(=O)CCl)CS1

MAK-UNK-704ed37c-17
0.163

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

IND-SYN-2c708b29-4
0.163

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.163

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.162

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.161

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.161

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.161

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

MAK-UNK-9955b1f3-11
0.161

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.160

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

MAK-UNK-72659d64-14
0.160

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

MAR-TRE-6c5ef77a-34
0.160

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

MAR-TRE-1c920f6f-89
0.159

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CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.159

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

MAR-TRE-0fda4e82-66
0.157

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

MAR-TRE-a3327163-24
0.157

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.157

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

MAK-UNK-95198336-15
0.156

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

SAD-SAT-edc8a235-9
0.156

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.156

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NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-1
0.156

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.155

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.155

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.154

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

MAR-TRE-6c5ef77a-69
0.154

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.154

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

MAR-TRE-0fda4e82-80
0.154

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

MAR-TRE-6c5ef77a-31
0.153

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.153

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CS(=O)(=O)CC1CCC(C#N)C1

ABI-SAT-3cb25904-2
0.152

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

MAR-TRE-d3c2bf0e-81
0.152

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

MAR-TRE-1c920f6f-10
0.152

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.152

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

MAR-TRE-1c920f6f-59
0.151

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

MAR-TRE-6c5ef77a-79
0.151

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

MAR-TRE-0fda4e82-82
0.149

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.149

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

MAK-UNK-be3f299e-5
0.148

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.148

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 16:58:55 +0000