Molecule Details

MAR-UCB-195bc32d-48 View Submission
Oc1cccc(-c2ccccc2Cl)c1O
Molecular Properties
SMILES:
Oc1cccc(-c2ccccc2Cl)c1O
MW: 220.03
Fraction sp3: 0.0
HBA: 2
HBD: 2
Rotatable Bonds: 1
TPSA: 40.46
cLogP: 3.42
Covalent Warhead: ✗
Covalent Fragment: ✗

ortho_hydroquinone

catechol

catechol_A(92)

O=C1c2cccc(O)c2C(=O)c2c(O)cccc21

MAR-TRE-ebcc4ad6-46
0.229

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COCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-87
0.225

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O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-4
0.222

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COCCCNc1oc(-c2ccccc2Cl)nc1C#N

MAR-TRE-a3327163-84
0.219

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)s2)CC1

NIM-UNI-05f93fcc-3
0.219

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Cc1c(-c2ccccc2Cl)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-32
0.216

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.213

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O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-17
0.210

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O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O

MAR-UCB-195bc32d-49
0.206

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O=c1[nH]c(-c2nnc[nH]2)nc2cc(-c3ccccc3Cl)sc12

RED-RED-10c9212c-29
0.205

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Nc1cncc2cccc(Cl)c12

EDJ-MED-305b0cb7-4
0.200

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

MAR-TRE-fffca54f-81
0.197

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Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.193

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.190

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O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1

MAR-LAB-ca4662a6-3
0.190

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NS(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl

MAR-TRE-fffca54f-16
0.189

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O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21

MAR-TRE-ebcc4ad6-15
0.188

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.184

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C[C@H](O)c1cccc(Cl)c1

JOH-IMS-1436231f-5
0.184

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O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1

MAR-UCB-195bc32d-56
0.183

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O=C1NC(c2ccc(-c3ccccc3Cl)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1

DAV-UNK-07f953a2-5
0.182

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.179

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.178

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NC(=O)C1CCN(C(=O)c2ccccc2O)CC1

CLI-UNI-032f7715-3
0.177

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COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.176

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

MAR-TRE-fffca54f-93
0.176

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O=c1[nH]c2ccc(NC(=S)Nc3ccccc3Cl)cc2[nH]1

RED-RED-10c9212c-25
0.176

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O=C(c1ccccc1O)N1CCCCC1

CLI-UNI-032f7715-1
0.175

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NC(C(=O)O)C(O)c1cccc(O)c1

HUN-WAB-7263dfed-1
0.175

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.175

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Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-TRE-ebcc4ad6-43
0.175

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.175

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Oc1c(Cl)cc(Cl)c2cccnc12

CAL-UNK-89ac5983-1
0.172

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O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAT-POS-590ac91e-70
0.172

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.172

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O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-UCB-195bc32d-42
0.172

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.171

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CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-16
0.170

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.169

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O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.169

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CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl

KEI-TRE-fa9ada3e-8
0.169

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Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O

MAR-UNI-c84db004-12
0.169

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.169

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.167

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CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12

MAR-LAB-ff9967db-13
0.167

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.167

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CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-2
0.167

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O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.167

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O=C(Cn1ccc2c(Cl)cccc21)N1CCc2[nH]c3ccccc3c2C1

MAT-POS-ea426761-95
0.167

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CC(C)[C@@H](C(=O)Nc1cccnc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-3e4e6814-93
0.167

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.164

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.164

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.164

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O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1

MAR-TRE-799db12b-95
0.164

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O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1

MAR-TRE-8190bb11-91
0.164

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.164

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O=S(O)C(O)/C=C/CCc1ccccc1

JAY-JBL-db550ec5-2
0.164

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O=C(Cc1c[nH]c2cc(Cl)ccc12)Nc1cccc2[nH]c(=O)[nH]c12

WIL-UNI-d4749f31-4
0.163

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Oc1ccccn1

AAR-POS-0daf6b7e-37
0.163

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Cc1ccncc1NC(=O)c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-14
0.163

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.162

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O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21

EDJ-MED-c292668a-1
0.162

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O=C(/C=C1\C(=O)N(C(=O)CCl)c2ccccc21)c1ccccc1

CHR-GRO-516f90f3-1
0.162

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.162

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.161

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1
0.161

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CC1(C)Cc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C(C)(C)N1

MAR-TRE-f5c2d31c-26
0.161

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1Cl)c1cccnc1

LON-WEI-adc59df6-42
0.161

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.161

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O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-16
0.160

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O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1

AAR-UNI-c25c2f1e-71
0.160

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.160

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

ALP-POS-8b8a49e1-6
0.160

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

RUB-POS-1325a9ea-16
0.160

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Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O

MAR-UCB-195bc32d-47
0.160

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O=C1Nc2ccccc2NC(=O)c2ccccc21

JEF-THE-add32b9a-1
0.160

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COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1

LON-WEI-1908424e-6
0.159

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O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1

AHN-SAT-de2502ba-15
0.159

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CC(=O)N1CCN(C(=O)C(F)c2ncccc2Cl)CC1

JON-UIO-066ce08b-4
0.159

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N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl

MAR-TRE-799db12b-91
0.159

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CC(NC(=O)CCl)c1ccc(O)c(Cl)c1

DAV-CRI-3edb475e-1
0.159

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.159

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O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.159

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O=C(NS(=O)(=O)c1cccc(NC(=O)c2ccccc2Cl)c1)c1cncnc1

MAR-TRE-9d18ae8c-82
0.159

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N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1

MAR-TRE-e86a56b5-20
0.158

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COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1NC(=O)C2=O

NAU-LAT-b0463c38-2
0.158

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O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-15
0.158

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N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1

MAR-TRE-fffca54f-61
0.158

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Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1

LOR-NOR-30067bb9-5
0.158

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Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

MAK-UNK-0cb6a3ad-12
0.158

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.157

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.157

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl

MAR-TRE-8190bb11-62
0.157

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.157

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Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl

MAR-UCB-195bc32d-38
0.157

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CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-8
0.157

View
CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-15
0.157

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NC(=O)[C@H]1CC(Cc2ccccc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-7
0.156

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COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.156

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-4
0.156

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Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000