Molecule Details

MUS-SCH-c2f96c06-5 View Submission
OCc1ccncc1-c1nc[nH]c1Cc1cc(Cl)ccn1
Molecular Properties
SMILES:
OCc1ccncc1-c1nc[nH]c1Cc1cc(Cl)ccn1
MW: 300.749
Fraction sp3: 0.13
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 74.69
cLogP: 2.6032
Covalent Warhead: ✗
Covalent Fragment: ✗

4-halopyridine

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1

MUS-SCH-c2f96c06-13
0.614

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OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.591

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OCc1ccncc1-c1nc[nH]c1Cc1ncccc1Cl

MUS-SCH-c2f96c06-10
0.584

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OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl

MUS-SCH-c2f96c06-8
0.573

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Nc1c(Cl)ccnc1Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-9
0.562

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Cc1nc(CCl)c(Cc2[nH]cnc2-c2cnccc2CO)[nH]1

MUS-SCH-c2f96c06-7
0.524

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OCc1ccncc1-c1nc[nH]c1C[C@H](O)CCl

MUS-SCH-c2f96c06-6
0.520

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C[C@@H](O)Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-12
0.514

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OCc1ccncc1-c1nc[nH]c1CCc1nc[nH]c1Cl

MUS-SCH-c2f96c06-11
0.506

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OCc1ccncc1-c1cc(CCc2cn[nH]c2Cl)ccn1

MUS-SCH-c2f96c06-3
0.304

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O=C(O)c1c[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-2
0.303

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OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1

WAR-XCH-b0339bbe-15
0.287

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OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

KRI-LIF-2e3dfaa5-1
0.283

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OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

MUS-SCH-c2f96c06-4
0.283

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O=C(O)c1n[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-1
0.277

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O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.274

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OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1

WAR-XCH-79d12f6e-13
0.268

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OCc1ccncc1-c1cc(C2(C#Cc3ccccn3)CCCCC2)ccn1

WAR-XCH-79d12f6e-15
0.257

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.247

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.224

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O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.219

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OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1

WAR-XCH-bdd24732-21
0.216

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.216

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O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.216

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.214

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CC(=O)Nc1cnccc1-c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-11
0.214

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.212

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N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-7
0.211

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.211

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O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.210

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.210

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

MAR-TRE-8190bb11-59
0.209

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.207

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.207

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.207

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.207

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O=C(NC(CCO)c1ccc(Cl)c(F)c1)c1cncnc1

MAR-TRE-799db12b-15
0.206

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CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.205

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

MAR-TRE-66ac689e-92
0.204

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O=C(Nc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

JAG-UCB-cedd89ab-7
0.204

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.202

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.202

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Cc1ccncc1Cc1n[nH]cc1-c1nccc(C2CC2)c1C

STE-UNK-e42f3418-1
0.202

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.202

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cnccc12

MAK-UNK-5d2caa6f-6
0.202

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COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.200

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Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-7
0.200

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.200

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O=C(Cc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

MAT-POS-199e2e7c-2
0.200

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnc[nH]2)c1

RAL-THA-6b94ceba-10
0.198

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O=C(NC(c1ccc(Cl)c(F)c1)c1nnn[nH]1)c1cncnc1

MAR-TRE-799db12b-58
0.198

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Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-18
0.196

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.194

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O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-22
0.194

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.194

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Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-ddb41b15-1
0.193

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N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-8
0.193

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CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.193

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O=C(Cc1ccc2[nH]c(=O)[nH]c2c1)NC1(CNC(=O)c2cnc[nH]2)CC1

BEN-BAS-baaab58b-1
0.193

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.192

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.192

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O=C(NC(c1cccnc1)c1ccc(F)c(F)c1)c1cncnc1

MAR-TRE-4f781e27-68
0.192

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Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1

CAS-DEP-167c18e3-1
0.192

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.192

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.192

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.191

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Cc1ccncc1NC(=O)C(=O)c1cccc(Cl)c1

MAK-UNK-6ca90168-24
0.191

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.191

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.191

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8
0.191

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Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.191

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-13
0.191

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1

RAL-THA-6b94ceba-3
0.189

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.189

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Cc1cc(Cc2cnccc2C)n[nH]1

STE-UNK-dfade101-2
0.188

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CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-7
0.188

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O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.188

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.188

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cn1

TRY-UNI-1fd04853-11
0.188

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CCCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-6
0.188

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.187

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.187

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.186

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O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12

MAT-POS-f7918075-8
0.186

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccnc(Br)c12

EDJ-MED-c8e7a002-15
0.186

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.186

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.186

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CCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)cc12

BEN-VAN-d8fd1356-7
0.186

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CNC(COC(C)C)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-7
0.186

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Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-1
0.186

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

MAR-TRE-66ac689e-68
0.186

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CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1=O

BEN-VAN-5787f7d3-9
0.185

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc2c1CNCC2=O

NAU-LAT-3f5f3993-9
0.185

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Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10
0.185

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O=C(NC(CCO)c1cc(Cl)cc(Cl)c1)c1cncnc1

MAR-TRE-be9ff7d2-48
0.185

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-2
0.185

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O=C(NS(=O)(=O)c1cc(Cl)cc2cccnc12)c1cncnc1

MAR-TRE-799db12b-30
0.184

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.184

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CCCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-9
0.184

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.184

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Discussion:

Contributor: Mussa Quareshy, School of Life Sciences, University of Warwick, UK - Tue, 24 Mar 2020 22:13:42 +0000