Molecule Details

AUS-ARG-7cfdce8f-16 View Submission
c1cncc(-c2nc(Oc3ccc4ccccc4c3)c3ccccc3n2)c1
Molecular Properties
SMILES:
c1cncc(-c2nc(Oc3ccc4ccccc4c3)c3ccccc3n2)c1
MW: 349.393
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 47.9
cLogP: 5.6373
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine SCR: Z31222567
Enamine Extended REAL: s_27____61255____61058
Mcule: MCULE-8489797878
MolPort: MolPort-000-220-778

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1C

AUS-ARG-7cfdce8f-7
0.667

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Cc1cc(=O)oc2cc(Oc3nc(-c4cccnc4)nc4ccccc34)ccc12

BRU-UNI-248b30bc-31
0.556

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Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Br)c1

AUS-ARG-7cfdce8f-9
0.542

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Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Cl)c1

AUS-ARG-7cfdce8f-10
0.536

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Cc1cc(F)cc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-17
0.402

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N#Cc1cccc(-c2nc(-c3cccnc3)nc3ccccc23)c1

WAR-XCH-bdd24732-18
0.393

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.374

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Cc1cc2ncn(-c3nc(-c4cccnc4)nc4ccccc34)c2cc1C

AUS-ARG-7cfdce8f-5
0.365

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COc1ccc(Cl)cc1Nc1nc(-c2cccnc2)nc2ccccc12

JAR-KUA-8c13982c-5
0.357

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.347

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O=S1(=O)CCC(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1

AUS-ARG-7cfdce8f-15
0.333

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c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1

JAR-KUA-8c13982c-7
0.333

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O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.317

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C(#CC1(c2nc(-c3cccnc3)nc3ccccc23)CCCCC1)C1CCCNC1

WAR-XCH-bdd24732-14
0.312

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O=C(CCl)N1CC2CC(c3nc(-c4cccnc4)nc4ccccc34)C1C2

MAK-UNK-5d2caa6f-9
0.311

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.284

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COc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1

JAR-KUA-8c13982c-10
0.259

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.257

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.257

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C=CC(=O)NC(C(=O)NCc1ccc2ccccc2c1)c1cccnc1

NIM-UNI-bb9030bf-8
0.250

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Cc1cc(NCc2nc(C)cc(=O)[nH]2)nc(-c2cccnc2)n1

MAR-TRE-c8530538-44
0.250

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1

DRV-DNY-ae159ed1-18
0.247

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CC(O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-56
0.245

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-71
0.236

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.236

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.230

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OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1

WAR-XCH-b0339bbe-15
0.230

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O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-8
0.227

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.226

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.226

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.222

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OC[C@@]1(F)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1

RAI-NOV-2f6a9876-7
0.221

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O=C(NC(C(=O)O)c1ccc2ccccc2c1)c1cncnc1

MAR-TRE-9d18ae8c-28
0.221

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O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.218

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.217

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Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-43
0.216

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COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.216

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-92684b97-2
0.216

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O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-16
0.216

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CC(c1cccc(F)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1

JAR-KUA-8c13982c-1
0.214

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1

NIM-NMI-8bb27a2b-26
0.214

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.213

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O=S(=O)(Nc1nsc2ccccc12)c1ccc2ccccc2c1

JAR-KUA-672ec752-6
0.212

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.212

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O=C1CN(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-5
0.211

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Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.211

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COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.210

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1

NIM-NMI-8bb27a2b-9
0.208

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.207

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O=C1NC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-2
0.207

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Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.205

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O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3cccnc3)cc(Cl)cc21

MAT-POS-5369c344-6
0.205

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N#CC1C=CC(c2cccnc2)=NC1=O

MAR-TRE-1c920f6f-64
0.205

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.204

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.202

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.202

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.202

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COc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-14
0.202

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COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.200

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.200

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.200

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1

MIC-UNK-460e637d-3
0.198

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-8
0.198

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Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-38
0.198

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O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1

DRV-DNY-ae159ed1-16
0.198

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.198

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O=C(Oc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-2
0.196

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.196

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.195

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O=C(Nc1cncc2ccccc12)C(OCCO)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-5
0.194

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.194

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CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.194

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.194

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.194

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

WAR-XCH-bdd24732-33
0.194

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Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.194

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O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.194

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O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1

AAR-POS-8a4e0f60-10
0.193

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.193

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COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-2
0.192

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Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12

BAR-COM-4e090d3a-1
0.192

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O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ncccn2)c1

AGN-NEW-891393a6-10
0.192

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.192

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6
0.191

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O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.191

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.190

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Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1

BAR-COM-4e090d3a-2
0.190

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O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1

MAR-TRE-92684b97-81
0.190

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CS(=O)(=O)NCc1ccc2cc(N3CCN(O)CC3)c(Cc3cccnc3)nc2c1

MIH-UNI-3396182e-8
0.190

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.189

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C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-a9dfaed1-5
0.189

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CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.189

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C=CC(=O)Nc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

LON-WEI-af038623-8
0.189

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1

CHR-SOS-363cfb78-3
0.189

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O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.189

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NS(=O)(=O)c1ccc2cccc(Cn3cc(-c4cccnc4)c(NC(=O)CCl)nc3=O)c2c1

NIM-UNI-7ba87d62-1
0.189

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O=C(NCCOc1cc(Cl)cc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-20
0.189

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O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1

ALV-UNI-7ff1a6f9-46
0.188

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.188

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.188

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Discussion:

Contributor: Austin Clyde, Argonne National Laboratory - Tue, 31 Mar 2020 04:32:51 +0000