Molecule Details

ABI-SAT-128a7dc3-9 View Submission
N#CC1CCCC(C(F)(F)F)C(O)CC1
Molecular Properties
SMILES:
N#CC1CCCC(C(F)(F)F)C(O)CC1
MW: 221.1
Fraction sp3: 0.9
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 44.02
cLogP: 2.63
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CC1CCCC(F)CC1

ABI-SAT-128a7dc3-10
0.419

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.382

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.356

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N#CC1CC1

MAK-UNK-95198336-1
0.324

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

ABI-SAT-2adc218e-10
0.311

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.250

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.237

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.233

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.231

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

ABI-SAT-3cb25904-4
0.227

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.227

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

MAK-UNK-6c8f5f75-1
0.208

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

MAK-UNK-6c8f5f75-2
0.203

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.200

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

ABI-SAT-e641dd33-5
0.196

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

SAD-SAT-89668ff1-6
0.195

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.192

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.190

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.185

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.183

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

ABI-SAT-3cb25904-2
0.182

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

SAD-SAT-edc8a235-7
0.175

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.174

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.174

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

ABI-SAT-2adc218e-1
0.173

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N#CC1CCCC(C(=O)C(=O)Nc2cnccc2C(N)=O)C1

SAD-SAT-89668ff1-7
0.173

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.171

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

MAK-UNK-95198336-9
0.170

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.170

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.167

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

ABI-SAT-e641dd33-4
0.167

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.167

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

MAK-UNK-95198336-12
0.163

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.163

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

UNK-CYC-68f84b31-86
0.163

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.163

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NC(O)C1CCCC1C(C1C=CC=C1)N1C=CC(O)C=C1

WES-WAB-adc860f2-1
0.162

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.161

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.159

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

UNK-CYC-68f84b31-85
0.159

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CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1

SAD-SAT-cefd50cc-6
0.155

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

PET-SGC-34dcf0dc-1
0.152

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

MAR-TRE-14ce9fd6-99
0.151

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.151

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

MAK-UNK-6c8f5f75-5
0.150

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N#Cc1cc(C(F)(F)F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-7
0.147

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.146

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.146

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

ABI-SAT-2adc218e-9
0.146

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

ABI-SAT-128a7dc3-7
0.145

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N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.144

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N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.143

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N#CC1CC2(C1)CC(C(=O)NS(=O)(=O)c1cnn(-c3cccc(C(F)(F)F)c3)c1)C2

UNK-CYC-68f84b31-25
0.143

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.143

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.143

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.143

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CCC(C)C(C)C(=O)NC1(C2CCCN2C(=O)c2coc(C#N)c2)CC1

UNK-CYC-68f84b31-22
0.141

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CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-82
0.141

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.141

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.141

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N#Cc1c[nH]c2ccc(C(F)(F)F)cc12

ABI-SAT-aa268ad7-1
0.141

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

ASH-UNK-e28bb067-9
0.140

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.140

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.139

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.137

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

MAR-UNI-9d4da90d-6
0.137

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C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.136

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.136

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.136

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CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.136

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.136

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C=CC(=O)N1CCC(c2cc3c(cc2F)NC(=O)OC3(C#CC2CC2)C(F)(F)F)CC1

MAL-CSI-dcae516d-1
0.135

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

KAT-UNK-c8a6cb16-1
0.134

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

UNK-CYC-68f84b31-2
0.134

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N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-19
0.133

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N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.133

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

MAR-TRE-ebcc4ad6-27
0.133

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N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1

JOH-UNI-9dc98897-10
0.133

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F

MAR-TRE-3724962b-7
0.133

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

MAK-UNK-6c8f5f75-3
0.133

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

MAK-UNK-6c8f5f75-4
0.133

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

SAD-SAT-6b5a89f0-5
0.133

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.132

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

MAK-UNK-0cb6a3ad-5
0.132

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

MAK-UNK-be3f299e-3
0.132

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

TIM-UNK-7a1fe160-1
0.132

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.132

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N#Cc1cc(C(=O)N2CCCCC3C(NC(=O)C4CC4(F)F)C32)co1

UNK-CYC-68f84b31-76
0.132

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NCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-19
0.132

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CCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-24
0.132

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N#C[C@H]1Cc2cc(-c3sccc3C(=O)c3cccc(C(F)(F)F)c3)cc(N(C(=O)CCl)[C@H]3CCS(=O)(=O)C3)c2C1

INS-INS-bc954fb0-1
0.132

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.132

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.132

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.132

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NC[C@@H]1CCC[C@@H]1C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-74c6519b-81
0.131

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CCCNC1=NCC(C#N)C=C1CC1C(C)NC2=NC=CCC21

JON-UIO-cc955e79-3
0.130

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N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F

JOH-UNI-9dc98897-2
0.130

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(F)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-13
0.130

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.130

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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
0.129

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Discussion:

Contributor: Abintha, SATEC - Mon, 25 May 2020 19:58:12 +0000