Molecule Details

ABI-SAT-2adc218e-9 View Submission
N#CC1C(O)C1C(N)=O
Molecular Properties
SMILES:
N#CC1C(O)C1C(N)=O
MW: 126.04
Fraction sp3: 0.6
HBA: 3
HBD: 2
Rotatable Bonds: 1
TPSA: 87.11
cLogP: -1.4
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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

ABI-SAT-2adc218e-5
0.536

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.385

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.286

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.286

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.269

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

ASH-UNK-e28bb067-2
0.267

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.259

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.259

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.242

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.242

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.242

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

ABI-SAT-3cb25904-4
0.242

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

ABI-SAT-3cb25904-5
0.235

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.212

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.211

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

ASH-UNK-e28bb067-9
0.209

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

MAR-TRE-14ce9fd6-85
0.197

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

MAK-UNK-6c8f5f75-4
0.196

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

MAK-UNK-6c8f5f75-3
0.196

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

MAK-UNK-95198336-9
0.195

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.195

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

MAK-UNK-6c8f5f75-5
0.191

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

MAK-UNK-6c8f5f75-1
0.186

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

MAK-UNK-95198336-10
0.186

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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
0.186

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N#CC1CC1

MAK-UNK-95198336-1
0.185

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

AAR-POS-d2a4d1df-14
0.180

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

MAR-TRE-a3327163-37
0.180

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

ABI-SAT-897caeb8-6
0.178

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.176

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.175

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

SAD-SAT-edc8a235-7
0.174

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

MED-UNK-28939ac5-1
0.173

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.172

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.171

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

SAD-SAT-6b5a89f0-5
0.170

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

SAD-SAT-6b5a89f0-4
0.170

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

ABI-SAT-897caeb8-4
0.170

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

SAD-SAT-6b5a89f0-7
0.170

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

MAR-TRE-85681e92-35
0.170

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

ABI-SAT-897caeb8-5
0.167

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.167

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

MAK-UNK-704ed37c-15
0.167

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.167

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.167

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.167

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

MAK-UNK-95198336-13
0.167

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.167

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

MAK-UNK-704ed37c-17
0.167

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.167

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.167

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

PET-SGC-34dcf0dc-1
0.164

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

MAR-TRE-a3327163-28
0.164

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

ABI-SAT-aa268ad7-4
0.164

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

MAK-UNK-9955b1f3-10
0.163

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

MAR-TRE-1c920f6f-89
0.163

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

DOU-UNK-b5326f8f-1
0.161

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.161

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

LON-WEI-af038623-5
0.161

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.161

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

SAD-SAT-edc8a235-9
0.161

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

MAR-TRE-a3327163-24
0.160

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

MAK-UNK-6c8f5f75-2
0.160

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

MAR-TRE-fffca54f-94
0.159

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

MAK-UNK-750cfbcc-1
0.159

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

MAR-TRE-85681e92-52
0.158

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

MAK-UNK-95198336-12
0.158

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.158

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

ABI-SAT-e641dd33-1
0.156

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.156

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.156

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

MAR-TRE-d3c2bf0e-81
0.156

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.153

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.153

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.153

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C=C(C)C(CC=C(C)C)COC(C)=O

BET-COM-8a5969bb-2
0.152

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COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC

MAR-TRE-e86a56b5-7
0.152

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

MAR-TRE-0fda4e82-22
0.151

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.150

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

MAK-UNK-9955b1f3-12
0.150

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

JOH-UNI-c7afdb96-8
0.150

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NC(=O)C1CCN(C(=O)CCl)CN1

MAK-UNK-704ed37c-14
0.149

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.149

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.148

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.148

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

WIL-NOV-649f4ed0-4
0.148

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N#CC1CN(C(=O)Cn2cccn2)CCO1

SAD-SAT-1b030f84-10
0.148

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.147

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.146

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N#C[C@@H]1[C@H](O)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@H]1CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O

ASH-IND-65ab4b99-2
0.146

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N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.146

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.145

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CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-6
0.145

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

MAR-TRE-6c5ef77a-87
0.145

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.145

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

MAK-UNK-9955b1f3-6
0.145

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.145

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

MAR-TRE-0fda4e82-30
0.145

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.145

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.145

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Discussion:

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