Molecule Details

JAN-GHE-d851b096-5 View Submission
C=CC(=O)N1CC[C@@H](C2CCCCC2)C(=O)N1c1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C=CC(=O)N1CC[C@@H](C2CCCCC2)C(=O)N1c1cccnc1
MW: 313.401
Fraction sp3: 0.5
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 53.51
cLogP: 2.9444
Covalent Warhead: ✔️
Covalent Fragment: ✗

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

SAD-SAT-b55127ae-4
0.351

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CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-1
0.326

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C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1C1CCCCC1

LON-WEI-adc59df6-64
0.310

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O=C1C(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-7
0.310

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

NIM-UNI-36e12f95-2
0.309

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O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-66
0.297

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C=CC(=O)NC(C(=O)NCC1CCCCC1)c1cccnc1

NIM-UNI-bb9030bf-10
0.293

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.293

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.293

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O=C(NC1CC1)C1CCCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-6
0.292

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O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.291

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6
0.291

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O=C(NC1CC1)C1CCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-5
0.287

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.286

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.284

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.284

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-9
0.282

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O=C1C(c2ccccc2)C=CCN1c1cccnc1

DAR-DIA-fc970077-12
0.282

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O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.279

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

LON-WEI-adc59df6-8
0.275

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-1
0.274

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

ERI-UCB-fbdd3ea1-5
0.274

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C=CC(=O)N(C1CN(C2CC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-22
0.273

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O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-7
0.273

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.272

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-15
0.272

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C=CC(=O)NC(C(=O)NCC1CCCC1)c1cccnc1

NIM-UNI-bb9030bf-11
0.272

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C=CC(=O)N(c1cc(C(F)(F)F)on1)C(C(=O)NC1CCCCC1)c1cccnc1

JAN-GHE-d851b096-7
0.271

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C=CC(=O)N(C1CCN(C2CC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-21
0.270

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O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-7
0.270

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.269

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.268

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.268

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.267

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C=CC(=O)N(c1cc(CC2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-31
0.267

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.267

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.266

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.266

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.265

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.265

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.265

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.265

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O=C1c2ccc(Cl)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-18
0.265

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O=C1CN(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-5
0.265

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.264

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.263

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C=CC(=O)N(C1CCN(C(C)(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-18
0.263

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.260

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.260

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O=C1NC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-2
0.259

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.258

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C=CC(=O)NC(C(=O)NCC1CCCC1=O)c1cccnc1

NIM-UNI-bb9030bf-12
0.258

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C=CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

SAD-SAT-2ceae68f-7
0.258

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.258

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.256

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.255

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.255

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C=CC(=O)N(C1CN(C(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-19
0.255

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCC1)c1cccnc1

LON-WEI-adc59df6-35
0.255

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C=CC(=O)N(c1ccc(N2CCC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-95
0.255

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCC1)c1cccnc1

ERI-UCB-fbdd3ea1-6
0.255

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C=CC(=O)N(C1CC2(C1)CN(C1CC1)C2)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-23
0.255

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

NIM-UNI-bb9030bf-16
0.253

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O=C1c2ccc(Br)cc2C(=O)N1c1cccnc1

MAR-TRE-04c86cea-13
0.253

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O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1

JAN-GHE-83b26c96-18
0.253

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O=C1CN(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-11
0.253

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.253

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCC1)c1cccnc1

RAL-MED-9a5eb9cb-15
0.252

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C=CC(=O)N(C1CCCC1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-8
0.252

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C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-93
0.250

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C=CC(=O)N(C1CCOC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-96
0.250

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

NIM-UNI-bb9030bf-5
0.250

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.250

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O=C1c2ccc(F)cc2C(=O)N1c1cccnc1

MAR-TRE-74c6519b-26
0.250

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCC1)c1cccnc1

ERI-UCB-fbdd3ea1-7
0.248

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC1)c1cccnc1

LON-WEI-adc59df6-14
0.248

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.247

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.247

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.247

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.247

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.247

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Cc1c(C)n(-c2ccccc2)c(=O)n(-c2cccnc2)c1=O

RAI-NOV-c18e0037-7
0.247

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O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.245

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

NIM-UNI-bb9030bf-4
0.244

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-8
0.243

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

MAR-TRE-04c86cea-8
0.243

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O=C(C1CN(c2ccccc2)C(=O)N(c2cccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KEN-MCD-4729dc98-1
0.243

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-3
0.243

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O=C(CCl)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-0ea3b7bf-1
0.242

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.242

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.241

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.241

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C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-6
0.241

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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
0.240

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

LON-WEI-adc59df6-63
0.240

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

LON-WEI-adc59df6-71
0.240

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C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-94
0.240

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1

LON-WEI-adc59df6-44
0.240

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O=C(CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1)Nc1cccnc1

MAR-TRE-04c86cea-95
0.240

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.240

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Discussion:

Contributor: Jan, Ghent University - Fri, 08 May 2020 12:37:49 +0000