Molecule Details

ANT-OPE-42b176cc-1 View Submission
Cc1ccc2c(c1)OCC(=O)CO2
Molecular Properties
SMILES:
Cc1ccc2c(c1)OCC(=O)CO2
MW: 178.06
Fraction sp3: 0.3
HBA: 3
HBD: 0
Rotatable Bonds: 0
TPSA: 35.53
cLogP: 1.34
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7670066964
MolPort: MolPort-006-149-247

Ketones

Ketone

CC(C)Cc1ccc2c(c1)OCC(=O)CO2

ANT-OPE-22dd17b6-1
0.471

View
CC(Cc1ccc2c(c1)OCC(=O)CO2)C(F)(F)F

ANT-OPE-42b176cc-2
0.421

View
O=C1COc2ccc(CC(C(F)(F)F)C(F)(F)F)cc2OC1

ANT-OPE-224c11b5-1
0.411

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C[C@@H](O)[C@H](c1ccc2c(c1)OCO2)N(C)C

JOH-IMS-0f19a540-1
0.259

View
C[C@@H](O)[C@H](c1ccc2c(c1)OCO2)N(C)C

JOH-IMS-7e73aedd-7
0.259

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.228

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.228

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CC(NC(=O)c1cncnc1)C(O)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-62
0.227

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CC[C@H](c1ccc2c(c1)OCO2)[C@H](O)N(C)C

JOH-IMS-7e73aedd-2
0.222

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C[C@H](CSC1CCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-11
0.217

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CC(C)(C)C1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1

BRU-UNI-418e22dc-10
0.214

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc3c(c2)OCCO3)no1

MAR-TRE-a9136c7b-21
0.214

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CC(NC(=O)c1cncnc1)c1ccc2c(c1)NC(=O)CO2

MAR-TRE-a9136c7b-19
0.212

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CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-50
0.209

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CC(C)C(NC(=O)c1cncnc1)c1ccc2c(c1)OCCCO2

MAR-TRE-a9136c7b-74
0.208

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.207

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O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-9
0.206

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Cc1cccc(C2CC(c3ccc4c(c3)OCO4)=NN2S(C)(=O)=O)c1

JAR-KUA-8c13982c-12
0.205

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CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.203

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C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-14
0.200

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O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2

MAR-TRE-6a44bbf2-95
0.200

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Cc1ccn2c(=O)cc(CN3C(=O)COc4cccnc43)nc2c1

MAR-TRE-c8530538-85
0.198

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Cc1ccc(C)c(NC(=O)[C@H]2CNC(=O)C2)c1

JAG-UCB-ef2c0e8e-9
0.197

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O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.197

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Cc1ccc2c(c1)Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-41
0.195

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CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.194

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CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.194

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1

MAR-LAB-ff9967db-22
0.193

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Cc1ccc2c(c1)C(C(=O)N(C)c1cncc3ccccc13)CCO2

MAK-UNK-3875bbc8-1
0.193

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C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.192

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C[C@H](OCC1CCCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-8
0.192

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.190

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.190

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O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-71
0.190

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Cc1ccc(C)c(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-13
0.189

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CO[C@@]1(C(=O)NC2=CS(=O)(=O)c3cc(C)ccc32)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-11
0.189

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.188

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CN(C)[C@H](C(=O)c1ccc2c(c1)OCO2)C1CCC1

JOH-IMS-0f19a540-7
0.188

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Cc1sc(NC(=O)c2cncnc2)nc1-c1ccc2c(c1)NC(=O)CO2

MAR-TRE-a9136c7b-53
0.187

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.186

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.186

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.186

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.186

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.186

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O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2

MAR-TRE-e86a56b5-96
0.186

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.185

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Cc1ccc2nc(CN3Cc4nc(C)n(C)c(=O)c4C3)cc(O)c2c1

MAR-TRE-c8530538-74
0.184

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.183

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.183

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.183

View
Cc1cccc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-37
0.183

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O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1

LON-WEI-8f408cad-11
0.182

View
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1

LON-WEI-b8d98729-3
0.182

View
CC1(C)C=Cc2c(ccc3c(=O)c4c(oc23)COc2cc3c(cc2-4)OCO3)O1

BRU-UNI-418e22dc-12
0.182

View
C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-7e73aedd-8
0.182

View
C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-0f19a540-2
0.182

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(Br)cc2)C1=O

MAR-TRE-e86a56b5-78
0.181

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(F)cc2)C1=O

MAR-TRE-e86a56b5-95
0.181

View
Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.181

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O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1

JOH-IMS-0f19a540-13
0.181

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Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.180

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.180

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Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-12
0.180

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O=C(c1ccc2c(c1)OCO2)N1CCCCCC1

AAR-POS-0daf6b7e-43
0.179

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.179

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.179

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O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1cncnc1

MAR-TRE-a9136c7b-37
0.179

View
COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccccc2)cc1

JAR-KUA-8c13982c-4
0.179

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O

MAR-TRE-e86a56b5-72
0.178

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CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21

ROD-LAS-d5538ff9-6
0.176

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Cc1ccc(C(=O)O[C@H](CN2N=CC(O)C2=O)C2=CNOC2)s1

JAR-IMP-dd656357-5
0.176

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.176

View
C[C@H](N[C@@H]1COC[C@H]1O)C(=O)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-12
0.176

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CC(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-13
0.176

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3Cl)CC1)OCO2

ROD-UFR-0ea09143-1
0.174

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CC(C)(C)OC(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O

MAR-TRE-e86a56b5-44
0.174

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Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-8
0.174

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.174

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.173

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Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-42
0.173

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O

MAR-TRE-e86a56b5-80
0.172

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccc6c(c5)OCO6)nc34)n2)cc1

KOV-VNK-5e1a909f-6
0.172

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.171

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O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cncnc1

MAR-TRE-799db12b-53
0.171

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CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.171

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O=C1COc2cccnc2N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-75
0.171

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-1
0.171

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-38
0.171

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Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2

ROD-LAS-d5538ff9-5
0.170

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CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.169

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COC(=O)C1(N)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-2
0.169

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Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-9b69e111-1
0.169

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.169

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O=C1COc2cc(S(=O)(=O)NC(=O)c3cncnc3)c(Cl)cc2N1

MAR-TRE-c317dd82-79
0.169

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Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21

BAR-COM-0f94fc3d-48
0.169

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Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1

MAR-LAB-ff9967db-28
0.167

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Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.167

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAR-TRE-6a44bbf2-36
0.167

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O=C1COc2ccc(-c3csc(NC(=O)c4cncnc4)n3)cc2N1

MAR-TRE-a9136c7b-94
0.167

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

MIH-UNI-e573136b-7
0.167

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Discussion:

Contributor: Anthony Sama, opensourcemycetoma - Thu, 18 Jun 2020 15:07:58 +0000