Molecule Details

SAD-SAT-7d5528d9-37 View Submission
c1cc2cc(c1)CN1CCC(C1)c1ccncc1NCC2
Molecular Properties
SMILES:
c1cc2cc(c1)CN1CCC(C1)c1ccncc1NCC2
MW: 279.17
Fraction sp3: 0.39
HBA: 3
HBD: 1
Rotatable Bonds: 0
TPSA: 28.16
cLogP: 3.04
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C1Nc2cnccc2C12CCN1Cc3cccc(c3)C2C1

SAD-SAT-7d5528d9-39
0.330

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Clc1cccc(CC23CCC(C2)c2ccncc2NC3)c1

SAD-SAT-7d5528d9-38
0.280

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O=C1Nc2cnccc2C12CCC2Cc1cccc(Cl)c1

SAD-SAT-7d5528d9-47
0.276

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-15
0.270

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O=C1Nc2cnccc2C12CCC21Cc2cccc(c2)C1

SAD-SAT-7d5528d9-44
0.258

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O=C1N2c3cccc(c3)CN3CCC1(CC3)c1ccncc12

SAD-SAT-7d5528d9-43
0.255

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.255

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O=C1N(c2cnccc2C2CC2)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-12
0.252

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O=C1Cc2cccc(c2)CC2(CCOC2)c2ccncc2N1

SAD-SAT-7d5528d9-51
0.233

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O=C1Nc2ccc(Cl)cc2C12NCCN(c1cncc3ccccc13)C2=O

YVE-CNR-132fc2df-1
0.228

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCN1

MAT-UNK-1889d436-1
0.226

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCCN1

MAT-UNK-6917668e-1
0.222

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O=C1Nc2cnccc2C12CCC21Cc2cccc1c2

SAD-SAT-7d5528d9-48
0.220

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O=C1N(c2cnccc2C2CC2)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-9
0.217

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C=S(=C)(c1ccsc1)N1CCN2C(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-4
0.217

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O=C1N(c2cncc3ccccc23)CCC12CCNc1ccc(Cl)cc12

DAR-DIA-6be260fc-5
0.216

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Clc1cccc(CC23CCC(CNc4cnccc42)C3)c1

SAD-SAT-7d5528d9-53
0.215

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c1cc(CN2CCOCC2)cc(C2Cc3ccncc3N2)c1

SAD-SAT-7d5528d9-14
0.215

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O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.215

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C=S(=C)(c1ccsc1)N1CCN2CC1c1ccncc1NC2=O

MAK-UNK-bdda130a-5
0.213

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.213

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c1cc2cc(c1)C1(CCC3(Cc4ccncc4N3)C1)C2

SAD-SAT-7d5528d9-34
0.212

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O=C1Nc2cnccc2C2(Cc3cccc(Cl)c3)CCC1C2

SAD-SAT-7d5528d9-52
0.211

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Clc1cccc(CN2CCC34C(=C3Nc3cnccc34)C2)c1

SAD-SAT-7d5528d9-42
0.211

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.211

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O=C1N(c2cncc3ccccc23)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-13
0.210

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CN1CCCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-2f7e45db-1
0.210

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O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-3
0.210

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C=S(=C)(c1ccsc1)N1CCN2C(=O)C(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-2
0.209

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C=S(=C)(c1ccsc1)N1CCN2CC1c1ccncc1NC(=O)C2=O

MAK-UNK-bdda130a-3
0.207

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O=C1N(c2cncc3ccccc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-10
0.207

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CC(=O)Nc1cnccc1C1CCC2(Cc3cccc2c3)C1

SAD-SAT-7d5528d9-25
0.204

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[O-][S+](Cc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

MIC-UNK-5b1ead09-5
0.204

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C=S(=C)(c1ccsc1)N1CCN2C(=O)CC(=O)Nc3cnccc3C2C1

MAK-UNK-bdda130a-1
0.204

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CN1CCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-NA_-7dc3e0f8-1
0.203

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Clc1cccc(CN2CCC3(CC2)Cc2ccncc2N3)c1

SAD-SAT-7d5528d9-15
0.202

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CNc1cccc(CC(=O)Nc2cnccc2C2CC2)c1

ALP-POS-95b75b4d-10
0.202

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)C2

SAD-SAT-7d5528d9-36
0.202

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

WIL-UNI-5578df48-30
0.202

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O=C1N(c2cnccc2C2CC2)CCCC12CCOc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-6
0.200

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CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.200

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O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.200

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O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cnccc1C1CC1

ALP-POS-e0fe77e5-3
0.200

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O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)Cc2ccc(Cl)cc21

EDJ-MED-12c4873b-5
0.198

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O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CCCN2)Cc2ccc(Cl)cc21

ALF-EVA-0e90125c-1
0.198

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O=C(Nc1cncc2ccccc12)[C@@H]1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21

MAT-POS-777f5926-2
0.198

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O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21

RAL-THA-952697e1-3
0.198

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O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)Cc2ccc(Cl)cc21

RAL-THA-952697e1-4
0.198

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CC1(Cc2cccc(Cl)c2)CCC12C(=O)Nc1cnccc12

SAD-SAT-7d5528d9-40
0.198

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.198

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

PET-UNK-4dc48bbe-9
0.198

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CS(=O)(=O)Nc1cnccc1C1CC1

IND-SYN-2c708b29-3
0.198

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O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2

SAD-SAT-7d5528d9-49
0.196

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.196

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.196

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.196

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CN1CCCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-88dc5cbd-1
0.195

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CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1

RIT-AID-d1f3f5d2-1
0.195

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-1
0.195

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NC1=NC(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-27
0.194

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Clc1cccc(CC23CCC24CN3c2cnccc24)c1

SAD-SAT-7d5528d9-46
0.194

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CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.194

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.193

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.193

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.193

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.193

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O=C(Nc1cncc2ccccc12)C1CN(c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-32
0.192

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C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12
0.191

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O=C1CC(N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

EDJ-MED-12c4873b-7
0.190

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O=C1C[C@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

RAL-THA-952697e1-1
0.190

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Cc1ccncc1CC1CCC2(Cc3cccc2c3)C1

SAD-SAT-7d5528d9-28
0.190

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O=C1C[C@@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1

RAL-THA-952697e1-2
0.190

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1ccc(Cl)cc12

ALP-POS-e0fe77e5-14
0.190

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CC(=O)N1CCN(C2CCNc3ccc(Cl)cc32)CC1

KIM-UNI-7d12df64-4
0.190

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

PET-UNK-4dc48bbe-7
0.190

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CC1NCCn2c(-c3nc(-c4cnc5cnccn45)no3)ccc21

WIL-UNI-2a57d06c-5
0.190

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COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1

ADA-UCB-6c2cb422-7
0.190

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O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6
0.190

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C=S(=C)(c1ccsc1)N1CCN2C(=O)c3ccncc3NC2C1

MAK-UNK-bdda130a-6
0.189

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O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21

JAG-UCB-f37eaa14-5
0.189

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Cc1ccncc1NC(=O)[C@@H]1CCc2ccc(Cl)cc21

ADA-UCB-6c2cb422-2
0.189

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.189

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CN1CCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-1d9ee2ed-1
0.189

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c1cc2cc(c1)C1(CCC(c3ccc4cc3NC4)C1)C2

SAD-SAT-7d5528d9-29
0.188

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.188

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O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21

DAR-DIA-6a49afbe-10
0.188

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O=C1N(c2cncc3ccccc23)CC[C@]12CNc1ccc(Cl)cc12

JAG-UCB-f37eaa14-2
0.188

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O=C1N(c2cncc3ccccc23)CCC12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-1
0.188

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Nc1cncc2c1CCCN2C(=O)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-5a24bef0-2
0.188

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Cn1ncc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-4
0.188

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C=S(=C)(c1ccsc1)N1CCN2CC1Nc1cnccc1C2=O

MAK-UNK-bdda130a-7
0.188

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O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.188

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O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-30
0.188

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CN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-24
0.187

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1CCNCC1)c1cccnc1

MAK-UNK-d508046f-13
0.187

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CN(C)C(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-9
0.187

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O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1

RAI-NOV-a7d52b4a-2
0.187

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C[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-3
0.186

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O=C1CCC(N2Cc3ccc(C(=O)Nc4cccnc4)cc3C2=O)C(=O)N1

MAR-TRE-2fd8122f-41
0.186

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O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12

ALP-POS-e0fe77e5-11
0.186

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Discussion:

Contributor: Sadit Joarder, SATEC - Tue, 19 May 2020 01:46:20 +0000