Molecule Details

MAR-TRE-ebcc4ad6-27 View Submission
COC1C(O)C(O)C(O)C(O)C1O
Molecular Properties
SMILES:
COC1C(O)C(O)C(O)C(O)C1O
MW: 194.08
Fraction sp3: 1.0
HBA: 6
HBD: 5
Rotatable Bonds: 1
TPSA: 110.38
cLogP: -3.18
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7951850879
MolPort: MolPort-004-956-036

COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.217

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.200

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.185

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.175

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COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-6
0.174

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

MAR-TRE-fffca54f-54
0.171

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CO[C@@H]1COC[C@H]1NC(=O)N1CCC[C@@H]1CN

RAF-POL-f691468c-2
0.169

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COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O

MAR-UCB-195bc32d-2
0.167

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.161

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

NAA-THE-6df3c070-1
0.158

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

AAR-POS-fca48359-21
0.158

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-14
0.155

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.155

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.154

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

AAR-POS-0daf6b7e-24
0.154

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.154

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OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O

JOH-UNI-44664832-3
0.154

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OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O

PIF-HER-318f5060-1
0.151

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

SAD-SAT-d8079f6f-1
0.150

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.148

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@]3(C)CCCC(C)(C)C3)CC[C@@H]12

KEN-BAY-d8ca960f-1
0.147

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12

KEN-UNK-444762e5-1
0.147

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COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.146

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

VIT-UNK-b055a17e-1
0.145

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.143

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CCC(C)C1OC2CCC(C)C2C1OC

JON-UNK-8b39a781-1
0.140

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COCCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-90
0.140

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.138

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2CC([C@]3(C)CCCC(C)(C)C3)=CC[C@@H]12

KEN-BAY-d83a0d65-1
0.136

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2CC([C@@]3(C)CCCC(C)(C)C3)=CC[C@@H]12

KEN-BAY-2a84be4b-1
0.136

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

MAK-UNK-0cb6a3ad-6
0.136

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COC(=O)C1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-20
0.136

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

MAK-UNK-acefcb18-5
0.136

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

ABI-SAT-2adc218e-10
0.135

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

ABI-SAT-128a7dc3-9
0.133

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.132

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

TIM-UNK-7a1fe160-1
0.132

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COC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-38
0.132

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CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32

MAR-UNI-c84db004-1
0.132

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

MAK-UNK-0cb6a3ad-5
0.132

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COC1COCC1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-72
0.131

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CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@H](C)O[C@H]3O[C@H]2[C@@H](O)[C@H](NC)[C@H]1O

MAR-TRE-fffca54f-69
0.129

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COc1ccc(N(c2cc(C)cc(F)c2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-5
0.129

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COc1ccc(N(c2cccc3ccn(C)c23)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-7
0.129

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.128

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.128

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.128

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COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-2
0.127

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

MAR-TRE-fffca54f-27
0.125

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C=C(C)C(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccccc2Cl)C1

RAV-REL-e0cd5b56-2
0.125

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OCC(CO)N[C@H]1C[C@@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O

MAR-TRE-fffca54f-76
0.125

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

MAR-TRE-ebcc4ad6-22
0.125

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C/C=C1\C(C2(C)CCCC(C)(C)C2)=CCC2C1[C@@H](OC(C)=O)O[C@H]2OC(C)=O

MAR-UNI-c84db004-10
0.125

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C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-13
0.125

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COC(=O)NCC(=O)N1CCC(N(C)C(=O)CN(C)C(C)=O)C1

WIL-UNI-1faa9b10-40
0.125

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COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.123

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.123

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COS(=O)(=O)C1=C(C(=O)C(=O)CN)CCC1

WIL-LEE-364b6ea8-17
0.122

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O=C1OC2C(O)C(O)OC2C1O

MAR-TRE-ebcc4ad6-40
0.122

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.122

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COCC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)OC

UNK-CYC-68f84b31-60
0.122

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COC1CC2=CC=CNC2CC1OS(=O)(=O)O

WIL-LEE-364b6ea8-12
0.121

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.121

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

MAK-UNK-acefcb18-17
0.121

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N#CC1CC1

MAK-UNK-95198336-1
0.120

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C1CC2CCCC2C1

SWA-SWA-8fdb1140-3
0.120

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.120

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O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.119

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NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.119

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C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.119

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COc1ccc(NC(C)=O)cc1N1CCCC1=O

MAK-UNK-7a704a63-22
0.119

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COc1ccc(N2CCCC2=O)cc1NC(C)=O

MAK-UNK-7a704a63-24
0.119

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COCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-60
0.119

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

ABI-SAT-2adc218e-9
0.118

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CC(=O)O[C@H]1OC[C@@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]21

KEN-BAY-a5d2a46d-1
0.118

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C=CC(=O)N1CCN(C(=O)OC)c2ccccc21

DAV-IMP-59dd6621-25
0.118

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Cc1cc2ncn(C3(C#CC4CCCCC4)CCCCC3)c2cc1C

WAR-XCH-b0339bbe-11
0.118

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.118

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

MAK-UNK-c749d764-24
0.117

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

JOH-IMS-0780e8d1-3
0.117

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CC(=O)Nc1cccc(N2CCCC2OO)c1

MAK-UNK-c8c8f7e2-29
0.117

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

ABI-SAT-3cb25904-2
0.116

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

JOH-IMS-0780e8d1-2
0.116

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CNC(=O)OC1CCN(C(=O)N2CCCCC2)CC1

GIA-UNK-595fac82-1
0.115

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.115

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.115

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

MAR-TRE-6c5ef77a-88
0.115

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COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.115

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

MAR-TRE-3724962b-7
0.115

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.114

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COC(=O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-25
0.114

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COCCC(=O)CCNS(C)(=O)=O

WIL-LEE-364b6ea8-20
0.114

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.114

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CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-32
0.113

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.113

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

WAR-XCH-bdd24732-1
0.113

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CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

JOH-UNI-44664832-2
0.113

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CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.113

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COC(=O)N1CCN(C(=O)C(=O)NC2CCC(=O)N(C)C2)CC1

WIL-UNI-1faa9b10-32
0.113

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COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-35
0.113

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 16 Jun 2020 18:57:26 +0000