Molecule Details

MAK-UNK-9b4e5ff2-4 View Submission
N#CC1CC1O
Molecular Properties
SMILES:
N#CC1CC1O
MW: 83.04
Fraction sp3: 0.75
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 44.02
cLogP: -0.11
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: BBV-94888732

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

LON-WEI-8f408cad-3

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.500

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.500

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.478

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

ABI-SAT-2adc218e-10
0.462

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.455

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.391

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.391

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.368

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

MAK-UNK-95198336-13
0.360

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N#CC1CC1

MAK-UNK-95198336-1
0.333

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.333

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.318

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.318

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.300

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

ASH-UNK-e28bb067-9
0.294

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.286

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.286

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.273

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

ABI-SAT-2adc218e-9
0.259

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.250

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N#CC12CC1C2

MAK-UNK-95198336-2
0.250

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.242

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

MAK-UNK-95198336-12
0.241

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.241

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

ABI-SAT-128a7dc3-9
0.237

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.233

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.231

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.231

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.231

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.227

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

ABI-SAT-ddc50085-3
0.225

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.222

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.222

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

ABI-SAT-3cb25904-4
0.222

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

MAK-UNK-be3f299e-3
0.219

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.217

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.212

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.207

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

ABI-SAT-2adc218e-5
0.207

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

MAK-UNK-95198336-9
0.206

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

MAK-UNK-6c8f5f75-3
0.205

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.200

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

MAK-UNK-6c8f5f75-5
0.200

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

MAK-UNK-6c8f5f75-1
0.194

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

MAK-UNK-95198336-10
0.194

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

ABI-SAT-3cb25904-2
0.189

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CC#N

MAK-UNK-4b073b5c-7
0.188

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N#CCl

MAK-UNK-4b073b5c-9
0.188

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.185

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O=S1(=O)CC(O)C1

AAR-POS-0daf6b7e-24
0.182

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.182

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.182

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.182

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

SAD-SAT-edc8a235-7
0.179

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.179

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.179

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.176

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.176

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N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.176

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.176

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

MAK-UNK-6c8f5f75-4
0.175

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

SAD-SAT-6b5a89f0-4
0.175

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

SAD-SAT-6b5a89f0-5
0.175

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

SAD-SAT-6b5a89f0-7
0.175

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.174

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

ABI-SAT-3cb25904-5
0.172

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.172

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

MAR-TRE-1c920f6f-89
0.167

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.167

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.167

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

ABI-SAT-128a7dc3-7
0.167

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.167

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.167

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.163

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

MAK-UNK-6c8f5f75-2
0.163

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.161

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.160

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.159

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.159

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N#CCF

ABI-SAT-2adc218e-7
0.158

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

ABI-SAT-897caeb8-6
0.154

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COC1C(O)C(O)C(O)C(O)C1O

MAR-TRE-ebcc4ad6-27
0.154

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

ASH-UNK-e28bb067-2
0.154

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N#CCS(=O)(=O)C1CN=CN1

ABI-SAT-37d087dc-1
0.154

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.149

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

MAR-TRE-a3327163-77
0.149

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.148

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.148

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

SAD-SAT-1b030f84-10
0.148

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.148

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.147

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.147

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.147

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CNC1C=C(C(C2CCPC2)C2CNC(S(N)(=O)=O)C(C#N)C2)C=CN1C(=O)CCl

YOI-UNK-144e4c15-4
0.146

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

ABI-SAT-897caeb8-5
0.146

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.145

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.145

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N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1

SAD-SAT-89668ff1-6
0.145

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

UNK-CYC-68f84b31-2
0.143

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

MAK-UNK-6ca90168-14
0.143

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Discussion:

Contributor: Maksym Voznyy - Fri, 22 May 2020 16:26:30 +0000