Molecule Details

TIM-UNK-7a1fe160-1 View Submission
CC1CCC(C(C)(C)O)C(O)C1
Molecular Properties
SMILES:
CC1CCC(C(C)(C)O)C(O)C1
MW: 172.15
Fraction sp3: 1.0
HBA: 2
HBD: 2
Rotatable Bonds: 1
TPSA: 40.46
cLogP: 1.55
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7074521102
MolPort: MolPort-006-128-808

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

MAK-UNK-0cb6a3ad-5
0.405

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CC1=CCC(C(C)(C)O)CC1

SUN-DEP-1496052a-1
0.256

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CC(=O)OC1CC(C)CCC1C(C)C

MAK-UNK-0cb6a3ad-6
0.229

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.209

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COC1CCC(C2CCN(C(C)(C)O)CN2)CC1O

VIT-UNK-b055a17e-1
0.200

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CC(C)[C@@](C)(O)C(=O)Nc1cnccc1C1CC1

JOH-IMS-d6628593-2
0.197

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C[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CC[C@H](C)CC1

RAF-POL-950dada1-1
0.192

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.182

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CC(C)(O)C1CC(F)C(Nc2cc(O)cc(O)c2)OC1CC1CCNC1

VIT-UNK-525497ca-3
0.182

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

MAK-UNK-0cb6a3ad-7
0.178

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C=CC(N)C1CCC(C)CC(CC(=C)C)OC1C

DUR-UNK-9c20be0f-1
0.177

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.176

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.175

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CC(C)(O)C1COC(/C=C/c2cc(O)cc(O)c2)C(F)C1

VIT-UNK-026187e6-5
0.172

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.170

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.167

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.163

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.163

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CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.162

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CC(C)(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1

VIT-UNK-b910b07f-1
0.161

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.161

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.161

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CC1CCN(C(=O)c2cc[nH]n2)C(CNc2nc(C3CCC3)ns2)C1

KUS-THE-322b9b63-4
0.159

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

ABI-SAT-2adc218e-10
0.159

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C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2

MAR-UCB-195bc32d-46
0.159

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.159

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C=CC(=O)N(C1CCC(C)NC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-86
0.159

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.158

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.156

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CC1CCCC(OCC(=O)Nc2cn(C)nc2C(F)(F)F)C1

NJA-MAN-b9fb953f-3
0.156

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CC(C)(CO)N1[Se]C2C=CC=CC2C1=O

AMI-CSI-2ea5bed6-6
0.155

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CC1N=CNC1=O

MAK-UNK-4b073b5c-12
0.154

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.152

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.152

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Cc1coc2c1CCC(C)C2

MAK-UNK-0cb6a3ad-8
0.151

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Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.149

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.149

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CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1

JON-UNI-4b544d07-4
0.149

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C[C@H]1C[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CCN1

MAR-TRE-d0525fbf-53
0.149

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

AAR-POS-fca48359-17
0.149

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C=C(C)C1CC=C(C)CC1

MAN-UNK-e04cca0d-1
0.149

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

MAK-UNK-0cb6a3ad-9
0.149

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.148

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.148

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C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O

BRU-UNI-248b30bc-43
0.147

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-a533afbc-5
0.147

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-12211982-5
0.147

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CCN(Cc1ccc(-c2ccc(C(C)(C)C)cc2)s1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-1
0.146

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

WES-WAB-adc860f2-1
0.145

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CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.145

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.145

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

YOI-UNK-f445e09d-2
0.145

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

YOI-UNK-9f5fb3d8-2
0.145

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CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC

JOH-IMS-0780e8d1-3
0.145

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Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.143

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Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-22
0.143

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Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

MAR-TRE-fffca54f-27
0.143

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.143

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.143

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CN1CCN(C(O)CC2CNCNC2)CC1

AND-WAB-9085730e-1
0.143

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NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.143

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CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1

MAR-TRE-a9136c7b-72
0.141

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CC1CC(CNC(=O)CN2CCCC(Cl)C2)NO1

ALE-WAB-91866d3a-2
0.141

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Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-11
0.141

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.141

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.141

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CC1CNCCN1CCO

MAT-POS-162a9720-14
0.140

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.140

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.139

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CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.139

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.139

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CC1CCN(Cc2c[nH]c3ccccc23)CC1

MAT-POS-162a9720-8
0.138

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.138

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.138

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Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-17
0.138

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.138

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CC(NC(=O)C1CCC(=O)NC1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-3
0.138

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.138

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C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

MAR-TRE-b77b7921-77
0.138

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CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.137

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.137

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CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-5
0.137

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C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-93
0.136

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CC1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1

MAR-TRE-3e4e6814-20
0.136

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.136

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.136

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Cc1csc(C(NC(=O)c2cncnc2)C2CCNCC2)n1

MAR-TRE-c317dd82-71
0.135

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.135

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.135

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

MAR-TRE-0fda4e82-57
0.134

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Cc1ccc(OC2C(O)OC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-5
0.134

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.134

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.134

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

WAR-XCH-bdd24732-1
0.133

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CC1CCNCC1NC(O)C(CCNS(C)(O)O)C1CCCCC1

AND-WAB-9085730e-2
0.133

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CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-4f781e27-79
0.133

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-1
0.133

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

ERI-UCB-fbdd3ea1-5
0.133

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CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-18
0.133

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Cc1cc(F)ccc1[C@](C)(CO)NC1CC1

JOH-IMS-54aa76a2-6
0.133

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Discussion:

Contributor: Timo Poikola - Wed, 26 Aug 2020 21:14:19 +0000