Molecule Details

ABI-SAT-2adc218e-3 View Submission
N#CC1CCC(O)CC1=O
Molecular Properties
SMILES:
N#CC1CCC(O)CC1=O
MW: 139.06
Fraction sp3: 0.71
HBA: 3
HBD: 1
Rotatable Bonds: 0
TPSA: 61.09
cLogP: 0.24
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketones

Ketone

CCC(=N)N

AAR-POS-d2a4d1df-17

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.244

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.242

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N#CC1CC1

MAK-UNK-95198336-1
0.219

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CCOC1CCC(C#N)c2cc(C(N)=O)sc21

DOU-UNK-b5326f8f-1
0.215

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.208

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.206

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

MAR-TRE-14ce9fd6-98
0.200

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.200

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.200

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

SAD-SAT-edc8a235-7
0.196

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

MAK-UNK-0cb6a3ad-7
0.196

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

MAR-TRE-6c5ef77a-6
0.195

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

ABI-SAT-2adc218e-9
0.195

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.194

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.194

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.194

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

MAK-UNK-95198336-9
0.191

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

ABI-SAT-128a7dc3-7
0.188

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

MAR-TRE-6c5ef77a-34
0.185

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

MAK-UNK-6c8f5f75-1
0.184

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

MAK-UNK-6c8f5f75-2
0.182

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

ABI-SAT-3cb25904-2
0.180

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

ASH-UNK-e28bb067-9
0.180

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CCOC1CCC(C#N)c2cc(-c3nnco3)sc21

DOU-UNK-b5326f8f-16
0.178

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

ABI-SAT-2adc218e-10
0.178

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.175

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.175

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

AAR-POS-0daf6b7e-24
0.171

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.171

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.171

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O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1

NAA-THE-6df3c070-1
0.170

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O=C(O)C1=CC(O)C(O)C(O)C1

AAR-POS-fca48359-21
0.170

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

SAD-SAT-6b5a89f0-7
0.170

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

ABI-SAT-128a7dc3-9
0.170

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

SAD-SAT-6b5a89f0-4
0.170

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.167

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.167

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.167

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CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.167

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.167

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

MAK-UNK-95198336-13
0.167

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.167

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.167

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.167

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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
0.167

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

MAR-TRE-a3327163-19
0.164

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.164

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

ABI-SAT-2adc218e-5
0.163

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

SAD-SAT-89668ff1-6
0.162

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.162

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.162

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Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.162

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

MAR-TRE-6c5ef77a-42
0.161

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.161

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

MAK-UNK-95198336-10
0.160

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.159

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

MAK-UNK-987948f6-9
0.159

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

MAK-UNK-95198336-12
0.159

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.158

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.158

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.158

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.158

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.157

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CCc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-2
0.156

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.156

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O=NN(CCCl)C(=O)NC1C(O)CCCC1O

MAR-UCB-195bc32d-1
0.155

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N

MAR-TRE-0fda4e82-53
0.155

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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
0.154

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.154

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.154

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Cc1nc(SCC(=O)C2CC2)c(C#N)c(C)c1C

MAR-TRE-14ce9fd6-2
0.154

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

ABI-SAT-897caeb8-6
0.154

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.154

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.152

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.152

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.152

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.151

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCC21

MIC-UNK-8373f97b-5
0.151

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N#CC1=NC=CC1CNC(=O)CCl

YOI-UNK-4c10088f-2
0.150

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

MAR-TRE-0fda4e82-8
0.150

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.150

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.150

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.150

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

MAR-UNI-9d4da90d-6
0.149

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

MAK-UNK-be3f299e-3
0.149

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CCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-45
0.149

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.149

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

MAK-UNK-6c8f5f75-3
0.148

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

SAD-SAT-6b5a89f0-5
0.148

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.148

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NC1CCCC1

MAR-TRE-3e4e6814-75
0.148

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.148

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CCOC(=O)C(=O)Nc1sc2c(c1C#N)CCC(C)C2

MAR-TRE-14ce9fd6-69
0.147

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O=C1CCC(NC(=O)C2CCOc3ccc(Cl)cc32)C1

ALP-POS-8b8a49e1-3
0.147

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.146

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.146

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.146

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.146

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.146

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O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-16
0.146

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Discussion:

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