Molecule Details

Molecular Properties
SMILES:
N#CC1OCO1
MW: 85.02
Fraction sp3: 0.67
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 42.25
cLogP: -0.16
Covalent Warhead:
Covalent Fragment: ✔️

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

LON-WEI-8f408cad-3

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.400

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.318

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N#CC1CC1

MAK-UNK-95198336-1
0.316

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.286

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.286

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.286

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.273

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.273

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.273

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.250

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.250

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N#CC12CC1C2

MAK-UNK-95198336-2
0.238

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.238

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.222

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.222

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.222

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.208

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.208

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

MAK-UNK-95198336-13
0.207

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.207

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.200

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

SAD-SAT-6b5a89f0-4
0.200

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

SAD-SAT-6b5a89f0-7
0.200

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

MAK-UNK-95198336-12
0.194

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.194

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.192

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

MAK-UNK-95198336-10
0.189

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

ABI-SAT-2adc218e-10
0.182

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.179

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.179

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CC#N

MAK-UNK-4b073b5c-7
0.176

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N#CCl

MAK-UNK-4b073b5c-9
0.176

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

MAK-UNK-be3f299e-3
0.176

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.172

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.172

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

ABI-SAT-3cb25904-4
0.172

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.172

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.171

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.171

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.171

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

ABI-SAT-2adc218e-9
0.167

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

ABI-SAT-3cb25904-5
0.167

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

MAK-UNK-95198336-9
0.167

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

ABI-SAT-128a7dc3-7
0.162

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.161

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

ABI-SAT-2adc218e-5
0.161

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.160

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

MAK-UNK-6c8f5f75-1
0.158

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

ASH-UNK-e28bb067-9
0.154

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

ABI-SAT-3cb25904-2
0.154

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.152

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N#CCF

ABI-SAT-2adc218e-7
0.150

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

SAD-SAT-edc8a235-7
0.146

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

SAD-SAT-1b030f84-10
0.145

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.143

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.143

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

MAK-UNK-6c8f5f75-3
0.143

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

SAD-SAT-6b5a89f0-5
0.143

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.143

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

ABI-SAT-128a7dc3-9
0.143

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

MAK-UNK-6c8f5f75-4
0.143

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

MAK-UNK-6c8f5f75-5
0.140

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

MAR-TRE-14ce9fd6-99
0.139

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

ABI-SAT-2adc218e-1
0.139

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

ABI-SAT-e641dd33-5
0.139

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.138

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.138

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.137

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N#Cc1cn(C2C=C(F)C=N2)s1

YOI-UNK-4c10088f-3
0.136

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

ABI-SAT-ddc50085-3
0.136

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.136

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CC(C)(C#CCN1CCOCC1)OCCC#N

MAR-TRE-6c5ef77a-21
0.135

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.135

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.133

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

MAK-UNK-6c8f5f75-2
0.133

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N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1

JON-UIO-066ce08b-12
0.132

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.129

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

MAK-UNK-95198336-17
0.129

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.128

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.128

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.128

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.127

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N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.125

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.125

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

MAK-UNK-be3f299e-5
0.125

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.125

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

UNK-CYC-68f84b31-2
0.123

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.123

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.122

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.122

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

ABI-SAT-37d087dc-1
0.122

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.121

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.120

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.119

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.119

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.119

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C[C@@]1(F)/C(=C2/CC(c3nn[nH]n3)=NC2=O)O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1C#N

ASH-IND-65ab4b99-4
0.118

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

DRR-IMP-38dce17f-7
0.118

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

MAK-UNK-6ca90168-14
0.118

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.118

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