Molecule Details

KTA-UNK-ec872bc6-4 View Submission
Oc1ccc(C2COc3cc(O)ccc3C2)cc1
Molecular Properties
SMILES:
Oc1ccc(C2COc3cc(O)ccc3C2)cc1
MW: 242.09
Fraction sp3: 0.2
HBA: 3
HBD: 2
Rotatable Bonds: 1
TPSA: 49.69
cLogP: 2.82
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1358694468
MolPort: MolPort-003-847-077

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(c1cc(F)cc(F)c1)N1CCOc2cc(O)ccc2C1

RED-RED-10c9212c-18
0.289

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O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

ZHA-UNK-d0478d18-1
0.271

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O=C(CCl)N1CCC(c2ccc(O)cc2)OC1

NIM-UNI-43fe0159-3
0.225

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O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O

TIM-UNK-489d6f60-1
0.224

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Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2

AAR-POS-fca48359-15
0.211

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Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2

MAR-TRE-fffca54f-6
0.211

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Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2

MAR-TRE-ebcc4ad6-2
0.211

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Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2

KTA-UNK-96ef4e68-1
0.211

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O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21

MAR-TRE-fffca54f-5
0.208

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COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O

PAF-PIO-d312ccf6-4
0.207

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O=C(Nc1cccc2cccnc12)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-26
0.204

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Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1

MAR-TRE-fffca54f-74
0.203

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COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2

MAR-TRE-ebcc4ad6-21
0.202

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COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2

UNK-UNK-2ede4078-100
0.198

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Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2

MAR-TRE-fffca54f-19
0.195

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CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1

UNK-UNK-2ede4078-27
0.194

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CCn1cnnc1NC(=O)[C@H]1COc2cc(Cl)ccc2C1

JAG-UCB-c61058a9-4
0.194

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O=C(CCl)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-14
0.193

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O=C(COc1cncc(Cl)c1)c1cc(C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12

AMY-UNI-fde3583d-1
0.191

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O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O

MAR-TRE-fffca54f-4
0.190

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O=C(c1ncoc1C1CC1)N1CCOc2cc(F)ccc2C1

JAG-UCB-c61058a9-10
0.189

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CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-42
0.189

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CC(C)(C)OC(=O)[C@H]1N[C@H](C(=O)O)Cc2ccc(O)cc21

MAR-TRE-e86a56b5-60
0.188

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CC(C)(C)OC(=O)[C@@H]1N[C@@H](C(=O)O)Cc2ccc(O)cc21

MAR-TRE-e86a56b5-61
0.188

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

MAR-TRE-6a44bbf2-94
0.187

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.186

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O=C(Nc1cnnn1C1CC1)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-13
0.185

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O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.184

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O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21

MAR-TRE-fffca54f-81
0.183

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

MAR-TRE-a3327163-77
0.183

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.183

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O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21

MAR-TRE-fffca54f-93
0.182

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O=C(c1ccc2c(c1)OCO2)c1nc(O)sc1CCl

MAR-TRE-aca67d11-9
0.181

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O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-6
0.181

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c1ccc(C2CC2c2ccc3c(c2)OCCO3)nc1

JON-UNI-93996c9d-10
0.177

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.176

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O=C(NS(=O)(=O)c1ccc2c(c1)CC(C(=O)O)CO2)c1cncnc1

MAR-TRE-4f781e27-10
0.176

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N#Cc1cccc(CNc2ccc(O)cc2)c1

MIH-UNI-6b9ca91a-5
0.176

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COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1

ALE-EST-30179844-1
0.175

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O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O

MAR-UCB-195bc32d-43
0.174

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Cn1c(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-3
0.174

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.174

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-25
0.173

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O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

KRI-MAR-d2e3ef86-19
0.173

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.172

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

JOH-IMS-0f19a540-1
0.171

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CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1

BRU-UNI-248b30bc-27
0.171

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

JOH-IMS-7e73aedd-7
0.171

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.171

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.171

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.171

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

JOH-IMS-0f19a540-12
0.171

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O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2cc(Cl)cc(F)c21

JUL-TUD-06b2044f-36
0.170

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O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1

HAO-BIO-c9aafde3-1
0.170

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CC(=O)N(CCC1CCON1)C1CC(c2ccc3c(c2)N(C)CCC3)CC(S(N)(O)O)C1

NEA-WAB-7f018ee1-1
0.170

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.169

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.169

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O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl

MAR-TRE-8a25d817-17
0.169

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O=C(Cl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-2
0.169

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Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1

JUL-TUD-06b2044f-140
0.168

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CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc21

UNK-UNK-2ede4078-71
0.168

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O=c1cc(CC2CCCCC2)oc2ccc(O)cc12

LYN-UNI-c2dd631d-2
0.167

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

JOH-IMS-0f19a540-7
0.167

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.167

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.167

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O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.167

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COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.167

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O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-65
0.165

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc2C1

MAT-POS-8e4737f4-2
0.165

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc2C1

EDJ-MED-e4b030d8-12
0.165

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COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.165

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O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.163

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O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-1
0.163

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O=C1/C(=C/c2ccc(O)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2

LON-WEI-ff7b210a-1
0.163

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OCCCNc1ncnc2c1C(c1ccccc1Cl)c1ccc(O)cc1O2

MAR-TRE-f5c2d31c-92
0.163

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O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-7
0.163

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O=C(Nc1ncn(C2CC2)n1)N[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-23
0.163

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Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-2
0.163

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-2
0.163

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NC(=O)c1cccc(NC(=O)NC2COc3ccc(F)cc3C2)c1

WIL-UNI-1faa9b10-36
0.163

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

MAK-UNK-7c9d1431-16
0.163

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

MAR-TRE-6a44bbf2-54
0.163

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.163

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

EDG-MED-21720aac-3
0.163

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.162

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.162

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.162

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O=C(Nc1ccnc2ccncc12)C1COc2ccc(F)cc2C1

UNK-UNK-2ede4078-5
0.162

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c1cc(CN2CCOCC2)cc(C2Cc3ccncc3N2)c1

SAD-SAT-7d5528d9-14
0.161

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.161

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O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

KTA-UNK-96ef4e68-2
0.161

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O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2C1

JOH-UNI-e19b918c-11
0.161

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O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

AAR-POS-fca48359-16
0.161

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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
0.160

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O=C(Nc1cc(O)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-54
0.160

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O=C(Cn1nnc2ccccc21)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2

UNK-UNK-2ede4078-8
0.160

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

KTA-UNK-ec872bc6-3
0.160

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O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

KTA-UNK-ec872bc6-6
0.160

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O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

DUA-UNK-53ce8530-1
0.160

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

JOH-IMS-7e73aedd-8
0.160

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Discussion:

Contributor: K. Takahashi - Sun, 17 May 2020 07:17:10 +0000