Molecule Details

DUN-NEW-d8381160-1 View Submission
NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1
Molecular Properties
SMILES:
NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1
MW: 281.359
Fraction sp3: 0.29
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 59.22
cLogP: 1.7825
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2330669633
MolPort: MolPort-047-320-747
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-27

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.436

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.408

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.384

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NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1
0.364

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1

DAR-DIA-43a5904b-2
0.352

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1

DAR-DIA-43a5904b-3
0.341

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.341

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-1
0.337

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.330

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NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1

RAI-NOV-2f6a9876-3
0.326

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.324

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.324

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.321

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-1
0.319

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.318

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)Cc1cccnc1

MAK-UNK-10799360-24
0.309

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Cn1cc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCCC[C@H]32)cn1

RAI-NOV-2f6a9876-4
0.303

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NC(=O)C1CC2(CC3CC2N(C(=O)CCl)C3)CC1c1ccccc1

MAK-UNK-ec98eaf6-12
0.300

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.294

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CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.294

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1

WAR-XCH-b0339bbe-21
0.292

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CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-2
0.292

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1

MED-COV-4280ac29-27
0.289

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NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-73
0.289

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O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5
0.287

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O=C(CCl)N1C2CC(c3ccccc3)(c3ccccc32)C1Cc1cccnc1

MAK-UNK-ec98eaf6-26
0.286

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.286

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.286

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1

MED-COV-4280ac29-20
0.284

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.284

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.284

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CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1

MAT-POS-b5746674-127
0.283

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CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.283

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.283

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.283

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NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-7
0.281

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.281

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.281

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.281

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.281

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.280

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.278

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-46
0.277

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.276

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Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1

BAR-COM-4e090d3a-47
0.276

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.275

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.275

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.274

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.274

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O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.274

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1C#Cc1cccnc1

DAV-CRI-1c77f7a9-3
0.273

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@@H]1c1ccccc1

LON-WEI-adc59df6-62
0.273

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O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.273

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC1c1ccccc1

LON-WEI-adc59df6-71
0.273

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1c1ccccc1

LON-WEI-adc59df6-63
0.273

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.273

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.272

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.271

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.271

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.270

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.270

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NCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-13
0.270

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O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.270

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-b77b7921-25
0.269

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O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.269

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.268

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.267

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

MAR-TRE-b77b7921-13
0.267

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.266

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Nc1cccnc1

DAV-CRI-1c77f7a9-2
0.265

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)c1cccnc1

MAK-UNK-10799360-25
0.265

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O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.265

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CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.264

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Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1

JAG-UCB-1d922829-2
0.263

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-8
0.262

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.262

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.262

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O=C1C(c2ccccc2)C=CCN1c1cccnc1

DAR-DIA-fc970077-12
0.262

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.261

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-3
0.261

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.261

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Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1

DAV-CRI-1c77f7a9-5
0.260

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CC(C)CCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-14
0.260

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O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-4
0.260

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CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-8
0.259

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.259

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.259

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O=C1C(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-7
0.259

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.258

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.258

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.258

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.258

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O=C(CCl)N1Cc2ccccc2C(c2ccc(F)cc2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-8
0.257

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NCCCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-12
0.257

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.256

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.256

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.256

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NC(N)=NCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-6
0.256

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O=C(Nc1cccnc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-1
0.256

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Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1

AUS-ARG-7cfdce8f-8
0.255

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Discussion:

Contributor: Duncan Miller, Newcastle University - Fri, 20 Mar 2020 10:21:02 +0000