Molecule Details

ABI-SAT-2adc218e-8 View Submission
N#CCC1C(O)C1F
Molecular Properties
SMILES:
N#CCC1C(O)C1F
MW: 115.04
Fraction sp3: 0.8
HBA: 2
HBD: 1
Rotatable Bonds: 1
TPSA: 44.02
cLogP: 0.23
Covalent Warhead: ✗
Covalent Fragment: ✗

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.345

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.300

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N#CCF

ABI-SAT-2adc218e-7
0.273

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.259

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.259

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.258

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

ABI-SAT-128a7dc3-9
0.233

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.231

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.231

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.231

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

ABI-SAT-2adc218e-10
0.222

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.222

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.214

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

ABI-SAT-2adc218e-9
0.212

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

MAR-TRE-14ce9fd6-99
0.211

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N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.211

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.200

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.188

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.188

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.184

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.184

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

ABI-SAT-3cb25904-4
0.182

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.182

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.176

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N#CCC1C=CC=C1n1os1

YOI-UNK-9f5fb3d8-1
0.174

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N#CCC1C=CC=C1n1os1

YOI-UNK-f445e09d-1
0.174

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

MAK-UNK-6c8f5f75-5
0.174

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

SAD-SAT-edc8a235-9
0.172

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

MAK-UNK-95198336-15
0.172

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.172

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

MAK-UNK-6c8f5f75-2
0.167

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

ASH-UNK-e28bb067-9
0.163

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

ASH-UNK-e28bb067-2
0.161

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.161

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

MAR-TRE-ebcc4ad6-27
0.161

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

MAR-TRE-14ce9fd6-98
0.159

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

ABI-SAT-897caeb8-6
0.159

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.156

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.156

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N#CC1CC1

MAK-UNK-95198336-1
0.154

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCC2F)CC1

KAT-UNK-c8a6cb16-1
0.151

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.150

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.150

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.149

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1

UNK-CYC-68f84b31-86
0.149

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N#CC12CC1C2

MAK-UNK-95198336-2
0.148

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.148

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

MAK-UNK-95198336-9
0.146

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.146

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

MAR-TRE-6c5ef77a-34
0.146

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CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.146

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Cc1nc(SCC#N)c2c(C)c(C)sc2n1

MAR-TRE-1c920f6f-40
0.145

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CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.145

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N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)co1

UNK-CYC-68f84b31-85
0.145

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

MAR-TRE-1c920f6f-89
0.143

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N#CCCN(C(=O)CN1CCCCC(=O)C1=O)c1ccc(F)cc1

JAN-GHE-4287bd1a-6
0.143

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

MAR-TRE-6c5ef77a-6
0.143

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.143

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.143

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.143

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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
0.141

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CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F

YOI-UNK-144e4c15-3
0.141

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.141

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CCc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-54
0.140

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

MAK-UNK-95198336-10
0.140

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.140

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

MAK-UNK-6c8f5f75-1
0.140

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.139

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

ABI-SAT-2adc218e-5
0.139

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

JON-UIO-066ce08b-12
0.139

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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.138

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.138

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.138

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.138

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.138

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.138

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.136

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

MAR-TRE-d3c2bf0e-49
0.136

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Cn1nnnc1SCC#N

MAR-TRE-6c5ef77a-90
0.136

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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F

MAR-TRE-fffca54f-15
0.136

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

MAR-TRE-d3c2bf0e-81
0.136

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N#CCl

MAK-UNK-4b073b5c-9
0.136

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

MAR-TRE-6c5ef77a-52
0.136

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OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

MAR-TRE-fffca54f-54
0.136

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CC#N

MAK-UNK-4b073b5c-7
0.136

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.135

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CC1CCc2c(sc3ncnc(SCC#N)c23)C1

MAR-TRE-14ce9fd6-64
0.134

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.134

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CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.133

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.133

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.133

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.133

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.133

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Cc1ccc(Cl)cc1NC(=O)CSCC#N

MAR-TRE-14ce9fd6-51
0.133

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

ABI-SAT-37d087dc-1
0.133

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CCc1nnc(NC(=O)CN(C)CCC#N)s1

MAR-TRE-6c5ef77a-19
0.133

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N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.132

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N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.132

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

SAD-SAT-89668ff1-6
0.132

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N#CN1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-17
0.132

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Discussion:

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