Molecule Details

CAS-DEP-751a2458-1 View Submission
Cc1cccc2nc(-c3ccc(O)cc3O)[nH]c12
Molecular Properties
SMILES:
Cc1cccc2nc(-c3ccc(O)cc3O)[nH]c12
MW: 240.262
Fraction sp3: 0.07
HBA: 3
HBD: 3
Rotatable Bonds: 1
TPSA: 69.14
cLogP: 2.94952
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.260

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.227

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.202

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)nc12

MAK-UNK-0d6072ac-29
0.200

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Cc1cc(O)cc(C)c1Cl

MAK-UNK-0cb6a3ad-1
0.200

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.200

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Cc1nc(SCC(=O)Nc2cccc(O)c2)[nH]c(=O)c1CCO

MAR-TRE-fd17a9b8-12
0.196

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

MAR-UCB-195bc32d-56
0.195

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Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1

MAR-TRE-ebcc4ad6-25
0.191

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Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1

GAB-REV-70cc3ca5-23
0.191

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CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-53
0.189

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.188

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O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-2
0.188

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

TIM-UNK-489d6f60-1
0.185

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Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)c[nH]c12

MAR-TRE-92684b97-97
0.185

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.183

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Cc1ccc(O)cc1NC(=O)C(C)(C)c1cccc(F)c1

BAR-COM-0f94fc3d-13
0.183

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

MAR-UNI-c84db004-12
0.183

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Cc1cccc(C(NC(=O)c2nc3ccccc3[nH]2)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-30
0.183

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Oc1ccccc1CNc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-25
0.182

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Cc1cc(=O)[nH]c(CCNC(=O)c2cccnc2O)n1

MAR-TRE-c8530538-45
0.182

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

VIR-GIT-7b3d3065-1
0.182

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O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12

PAF-PIO-d312ccf6-3
0.182

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Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.182

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NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.181

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)nc12

MAK-UNK-0d6072ac-9
0.179

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O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12

WIL-UNI-d4749f31-37
0.176

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CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-84
0.174

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CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.174

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

HUN-WAB-7263dfed-1
0.174

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

RED-RED-10c9212c-29
0.174

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Cc1cc(O)nc(Cc2cc(C)c(Cc3nc(C)cc(O)n3)cc2C)n1

MAR-TRE-fd17a9b8-71
0.174

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Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccccc2)n1

MAR-TRE-1c920f6f-70
0.174

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2cnc3c(C)cccn23)n1

MAR-TRE-c8530538-29
0.173

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COc1ccc2c(C(=O)NNc3nc4ccccc4[nH]3)cc(=O)[nH]c2c1

ALP-UNI-ed5cdfd2-1
0.173

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CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-b701bd13-2
0.173

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.173

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CCNC(=O)c1ccnc(NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-24
0.172

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COc1ccc2nc(-[n+]3cccc(OC)c3CS)[nH]c2c1

MAR-TRE-143fb005-36
0.170

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CC1(C)NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccc(S(C)(=O)=O)cc12

TET-ENA-9b1de71a-1
0.170

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Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1C

CAS-DEP-751a2458-5
0.169

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.169

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Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.169

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1

MAR-TRE-c8530538-79
0.168

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NS(=O)(=O)Cc1nc2cccc(CN3CC4CC3CN4C(=O)CCl)c2[nH]1

MAK-UNK-10799360-4
0.168

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Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-3
0.167

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Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNS(N)(=O)=O

CHA-KIN-7308df58-1
0.167

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.167

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CC[N]c1cccc(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1

JOH-UNK-14e6adc5-1
0.167

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O=C(c1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-12
0.167

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C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-35
0.167

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.167

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Cc1cccc2ncnc(NC(C)c3ccc4[nH]c(=O)[nH]c4c3)c12

WIL-UNI-d4749f31-20
0.167

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

MAR-UCB-195bc32d-43
0.167

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Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-3
0.167

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.167

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Cc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-1
0.165

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Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1

MAR-TRE-f5c2d31c-17
0.165

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Cc1cc(Cl)cc2c1[nH]c1cc([C@H](C)C(=O)O)ccc12

MAK-UNK-0d6072ac-17
0.165

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1nnc(Cl)nc12

MAK-UNK-0d6072ac-30
0.165

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COc1ccc[n+](-c2nc3ccccc3[nH]2)c1CS

MAR-TRE-143fb005-37
0.165

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Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.165

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-97
0.165

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

SAD-SAT-f0a2747f-5
0.165

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.164

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Cc1cccc(Cl)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-5
0.164

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Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1

MAR-TRE-c8530538-2
0.163

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CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-6
0.163

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Cc1nc2c(c(=O)[nH]1)CCN(Cc1cc(O)c3cccc(F)c3n1)CC2

MAR-TRE-c8530538-3
0.163

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C(C)C)c(=O)c2[nH]1

MAR-TRE-9c797165-49
0.163

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O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-1ef4e90e-4
0.163

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Cc1[nH]c2ccccc2c1C(=O)NNc1nc2cccnc2s1

WIL-UNI-d4749f31-21
0.163

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.163

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Cc1ccc2cccc(C(=O)N3CCN(c4cccc(O)c4)CC3)c2n1

UNK-UNK-2ede4078-99
0.163

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.163

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.163

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Cc1cccc(C(NC(=O)CN)C(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-9
0.163

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Cc1cccc(CCc2nc3cc(Cl)ccc3[nH]2)c1

CAS-DEP-167c18e3-3
0.163

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COc1cc[n+](-c2nc3ccccc3[nH]2)c(CS)c1C

MAR-TRE-143fb005-25
0.163

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.163

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.163

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.163

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Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.163

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Cc1cccc(NC(=O)Cn2cncc2C)n1

JAG-UCB-a3ef7265-14
0.163

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C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-34
0.162

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C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-47
0.162

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CC(=O)Nc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALF-EVA-b701bd13-1
0.162

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc3c(C)cc(C)c(O)c3n1)C2

MAR-TRE-c8530538-6
0.162

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CCC(c1cccnc1)N(C)C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-65
0.162

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.162

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.161

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Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-29385cc1-4
0.161

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Cc1nc2c(C(=O)Nc3cccc4[nH]c(=O)oc34)cccc2o1

WIL-UNI-2a57d06c-9
0.161

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

TRY-UNI-9f475305-11
0.161

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1

DRV-DNY-ae159ed1-12
0.161

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N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2ccccc2c1

MAR-TRE-e86a56b5-77
0.161

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NC1c2cccc(c2)-c2ccc(O)c3ccc1cc23

ZER-UNK-d4c6e3e9-2
0.160

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Cc1cc(O)ccc1NC(=O)[C@H](C)N1CC(C)C1

RAF-POL-b61b4b25-4
0.160

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

MAR-TRE-8190bb11-71
0.160

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CO[C@@]1(C(=S)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-7
0.160

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Discussion:

Contributor: Casper Steinmann, Department of Chemistry and Bioscience, Aalborg University - Mon, 30 Mar 2020 13:55:11 +0000