Molecule Details

MAK-UNK-9b4e5ff2-9 View Submission
N#CC1CNO1
Molecular Properties
SMILES:
N#CC1CNO1
MW: 84.03
Fraction sp3: 0.67
HBA: 3
HBD: 1
Rotatable Bonds: 0
TPSA: 45.05
cLogP: -0.59
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.381

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.381

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.318

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N#CC1CC1

MAK-UNK-95198336-1
0.300

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.273

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.273

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.273

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.267

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.261

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.261

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

MAK-UNK-95198336-10
0.250

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.240

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.240

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.227

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N#CC12CC1C2

MAK-UNK-95198336-2
0.227

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

SAD-SAT-6b5a89f0-4
0.225

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

SAD-SAT-6b5a89f0-7
0.225

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.214

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.214

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.214

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

MAK-UNK-95198336-13
0.200

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.200

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.200

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.200

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

MAK-UNK-95198336-12
0.188

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.185

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

ABI-SAT-2adc218e-10
0.176

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.172

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.172

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.172

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

MAK-UNK-be3f299e-3
0.171

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.167

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.167

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.167

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.167

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

ABI-SAT-3cb25904-4
0.167

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.167

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.167

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N#CCl

MAK-UNK-4b073b5c-9
0.167

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CC#N

MAK-UNK-4b073b5c-7
0.167

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

SAD-SAT-1b030f84-10
0.164

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

MAK-UNK-95198336-9
0.162

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.162

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

ABI-SAT-3cb25904-5
0.161

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.161

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

ABI-SAT-2adc218e-9
0.161

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

ABI-SAT-128a7dc3-7
0.158

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.156

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

ABI-SAT-2adc218e-5
0.156

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.154

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

MAK-UNK-6c8f5f75-1
0.154

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.152

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.152

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

ASH-UNK-e28bb067-9
0.150

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

ABI-SAT-3cb25904-2
0.150

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N#CN1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-27
0.149

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.148

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.148

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.148

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.147

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

ABI-SAT-37d087dc-1
0.146

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.146

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

SAD-SAT-edc8a235-7
0.143

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N#CCF

ABI-SAT-2adc218e-7
0.143

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

SAD-SAT-6b5a89f0-5
0.140

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

MAK-UNK-6c8f5f75-3
0.140

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

MAK-UNK-6c8f5f75-4
0.140

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

ABI-SAT-128a7dc3-9
0.140

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.139

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.139

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.139

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.138

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.137

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.135

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.135

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

ABI-SAT-2adc218e-1
0.135

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.135

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.135

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.135

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.133

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CC1=CC=C(n2os2)C1C(C)(C#N)C1CNCCN1

YOI-UNK-f445e09d-2
0.133

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N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1

ABI-SAT-e641dd33-4
0.133

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CC1=CC=C(n2os2)C1C(C)(C#N)C1CNCCN1

YOI-UNK-9f5fb3d8-2
0.133

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

ABI-SAT-ddc50085-3
0.133

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.132

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.132

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.130

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

MAK-UNK-6c8f5f75-2
0.130

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.130

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.129

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

MAK-UNK-95198336-17
0.125

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O=C1NCO1

ASH-UNK-e28bb067-4
0.125

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N#CCCNCC1COc2ccccc2O1

MAR-TRE-a3327163-81
0.125

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

MAR-TRE-14ce9fd6-85
0.123

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

MAK-UNK-be3f299e-5
0.122

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CC(C)c1nc(CC#N)n[nH]1

MAR-TRE-6c5ef77a-52
0.122

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

MAR-TRE-d3c2bf0e-49
0.122

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O=C(CCl)N1CNO1

MAK-UNK-95198336-8
0.121

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

MAR-TRE-a3327163-77
0.120

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.120

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Discussion:

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