Molecule Details

MUS-SCH-c2f96c06-4 View Submission
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1
Molecular Properties
SMILES:
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1
MW: 280.331
Fraction sp3: 0.19
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 74.69
cLogP: 2.1442
Covalent Warhead: ✗
Covalent Fragment: ✗

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-c1cc(CCc2cn[nH]c2)ccn1

MUS-SCH-c2f96c06-4
1.000

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OCc1ccncc1-c1cc(CCc2cn[nH]c2Cl)ccn1

MUS-SCH-c2f96c06-3
0.657

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

MUS-SCH-c2f96c06-2
0.562

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

MUS-SCH-c2f96c06-1
0.543

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OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1

WAR-XCH-b0339bbe-15
0.481

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.432

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OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1

WAR-XCH-79d12f6e-13
0.400

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

WAR-XCH-79d12f6e-15
0.362

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c1ccc2cc(Cc3cc(CCc4cn[nH]c4)ccn3)ccc2c1

WAR-XCH-bdd24732-33
0.345

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C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1

WAR-XCH-bdd24732-35
0.337

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OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.312

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OCc1ccncc1-c1nc[nH]c1CCc1nc[nH]c1Cl

MUS-SCH-c2f96c06-11
0.292

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

MUS-SCH-c2f96c06-12
0.286

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OCc1ccncc1-c1nc[nH]c1Cc1cc(Cl)ccn1

MUS-SCH-c2f96c06-5
0.283

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OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1

MUS-SCH-c2f96c06-13
0.282

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

MUS-SCH-c2f96c06-6
0.279

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Cc1cc(F)cc(-c2cc(CCc3nc4c(C)ccnc4[nH]3)ccn2)c1

WAR-XCH-bdd24732-11
0.277

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OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1

WAR-XCH-bdd24732-21
0.272

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OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl

MUS-SCH-c2f96c06-8
0.267

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Nc1c(Cl)ccnc1Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-9
0.260

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Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.257

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OCc1ccncc1-c1nc[nH]c1Cc1ncccc1Cl

MUS-SCH-c2f96c06-10
0.255

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.250

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

MUS-SCH-c2f96c06-7
0.247

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.245

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CCOc1cnc(-c2cnccc2C)cc1-c1cccc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-13
0.231

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Cc1cc(F)cc(CCc2ccnc(Nc3cnccc3C)c2)c1

WAR-XCH-bdd24732-23
0.229

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Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1

EDJ-MED-e58735b6-4
0.227

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CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1

WIL-UNI-de614146-5
0.226

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O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-12
0.223

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O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-5
0.223

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CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1

ALP-UNI-fe744232-7
0.222

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NC[C@@H](CCc1cncc(CO)c1)c1ccccc1

CHA-KIN-6a7389f6-1
0.221

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Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.218

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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
0.217

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.217

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.216

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.213

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

BEN-VAN-5787f7d3-14
0.212

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

THO-SYG-cc9e9a11-8
0.212

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COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-5
0.210

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.208

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-38
0.207

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.207

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.206

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O=C(CCc1cn[nH]c1)N1CCOC2(CCN(Cc3cncnc3)CC2)C1

MAR-TRE-dab8f6ea-2
0.206

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

CHA-KIN-ceadbd93-5
0.204

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CCOc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-12
0.202

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COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)ccn1

WIL-UNI-de614146-11
0.202

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.200

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[O-][S+](Cc1cn[nH]c1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-2
0.200

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

MAK-UNK-f203cb68-2
0.200

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

BAR-COM-ebf5acce-8
0.198

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CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.198

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.198

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O=C(CC12CCC(CC1)C2)Nc1cnccc1CO

CHA-KIN-ceadbd93-1
0.198

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.198

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C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-48
0.197

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

THO-SYG-cc9e9a11-7
0.196

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O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.196

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O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1

MAR-TRE-799db12b-3
0.196

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CC(C)(C)c1ccc(N(C(=O)c2cn[nH]c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-5
0.195

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.195

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O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.194

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.194

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.193

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.192

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Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.191

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.191

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COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1

ALP-UNI-fe744232-23
0.190

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CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1

MAR-TRE-fffca54f-1
0.189

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.189

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.189

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COc1ccc(CCc2ccnc(-n3cnc4cc(C)c(C)cc43)c2)cc1

WAR-XCH-bdd24732-4
0.188

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O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-4
0.188

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

MAR-TRE-92684b97-6
0.188

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

RAL-THA-6b94ceba-9
0.188

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CS(=C)(=C)N)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-41
0.188

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn[nH]c2-c2ccccc2)c1

CHO-MSK-6e55470f-6
0.188

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.188

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.188

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.188

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.188

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O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn[nH]c2)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-4
0.187

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O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn[nH]c2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-53
0.187

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

MAK-UNK-f203cb68-4
0.187

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.187

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CC(=O)Nc1cnccc1CCC/N=C/NC1CCCCC1

MAK-UNK-f2409524-1
0.186

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CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1

MAK-UNK-f2409524-26
0.186

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Cc1ccncc1Cc1n[nH]cc1-c1nccc(C2CC2)c1C

STE-UNK-e42f3418-1
0.186

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.186

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O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.186

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Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.186

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Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-61
0.186

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Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1

ANN-UNI-98d2bf15-5
0.186

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-23
0.185

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2(C)CCC(F)(F)CC2)c1

MAT-POS-044491d2-6
0.185

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.185

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CC(C)(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cn[nH]c2)cc1

JUL-TUD-06b2044f-43
0.184

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CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
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