Molecule Details

PAF-PIO-d312ccf6-1 View Submission
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Molecular Properties
SMILES:
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
MW: 335.879
Fraction sp3: 0.5
HBA: 4
HBD: 2
Rotatable Bonds: 9
TPSA: 48.39
cLogP: 3.783
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-122642
Mcule: MCULE-1978708694
MolPort: MolPort-003-847-792

Long aliphatic chain

O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

AAR-POS-d2a4d1df-44

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O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12

LON-WEI-1908424e-17
0.343

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CCN(CC)C(C)CC[C@H](C)Nc1c(Cl)cnc2cc(Cl)ccc12

MIL-FAC-5bdffd6b-1
0.341

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O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1

GAB-FAC-880f6604-1
0.327

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N=S(=O)(CCN1CCN(C(=O)CCl)CC1)c1ccnc2cc(Cl)ccc12

ATU-SYN-3e3fbfe4-1
0.252

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CC(CCCN(C)CCO)Nc1ncnn2c(Br)ccc12

MAN-SYN-45e45961-1
0.245

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CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.220

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Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-d8472c4f-6
0.219

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Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-1
0.219

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CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.211

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Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.210

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CC(C(=O)Nc1cccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O

KEI-TRE-d5e2018a-47
0.210

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CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-10
0.209

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CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.204

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CC(C)CCCN(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MIC-UNK-cdc2493e-19
0.204

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CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.202

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CC(=O)Nc1cnccc1-c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-12
0.202

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CC[C@H](c1cccc(Cl)c1)[C@H](O)N(C)C

JOH-IMS-1436231f-3
0.200

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NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2

AVI-UNI-a66764d4-3
0.200

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CCCCC(C(=O)Nn1cnnc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-19
0.200

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CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.200

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CCCCC(C(=O)Nn1cncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-18
0.198

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CC(=O)Nc1cnccc1-c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-11
0.197

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Cc1ccnc(CNC(=O)NC(c2cccc(F)c2)c2cccc(Cl)c2)c1

BAR-COM-0f94fc3d-56
0.196

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.196

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.196

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

MAK-UNK-f203cb68-2
0.196

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O=C(NCCCO)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-11
0.195

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CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-23
0.195

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CC(C(=O)Nc1cnccc1C(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-5
0.194

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CCC(CNc1ccc(Cl)cc1)C(C)C

JON-UNI-2a110085-7
0.193

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CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-76744c27-5
0.192

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CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-74b8b0cb-2
0.192

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ncc(Cl)cc12

MAK-UNK-0d6072ac-8
0.192

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-10
0.192

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C[O+]C(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-25
0.192

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Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.191

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.190

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.190

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CC(C)n1ncnc1NC(=O)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-5
0.190

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

TRY-UNI-714a760b-18
0.190

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.190

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.190

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.190

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.190

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Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10
0.189

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COc1ccnc(NC(=O)C(C#N)c2cccc(Cl)c2)c1

RIT-UNK-fa3975ff-1
0.189

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CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-1
0.188

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

EDG-MED-0da5ad92-5
0.188

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C[C@H](C(=O)O)c1ncc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-32
0.188

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O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CCO)C(=O)c2ccc(Cl)cc21

EDJ-MED-41558c53-9
0.188

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O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-5
0.188

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CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-2
0.188

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.188

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Cc1ccnc(NC(=O)C2CCOc3ccc(Cl)cc32)c1N

MAT-POS-500f4700-1
0.188

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CC(C)n1cc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nn1

JAG-UCB-c61058a9-14
0.187

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O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1

RYA-UNI-9b5114df-1
0.187

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.187

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COc1ccc2c(N)n(C(=O)C3CCOc4ccc(Cl)cc43)nc2c1

ALP-POS-e2fddb0f-1
0.186

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O=C(Nc1cncc2sc(CO)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8040981b-1
0.186

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CC(C)c1ncncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-6
0.186

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.186

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C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-3
0.186

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C[C@H](C([O])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-14
0.186

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

GER-UNI-ec786817-1
0.186

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-4
0.186

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

AAR-POS-fca48359-19
0.186

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CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

AAR-POS-fca48359-20
0.186

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C[C@H](C(O)=S)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-5
0.186

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Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.185

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O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.185

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CNC(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-1
0.185

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Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MAT-POS-2bb0cf2b-2
0.185

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CC(C)NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1

ROB-UNI-569bc02e-4
0.185

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Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-1
0.185

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NCc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-a2421bb6-3
0.185

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CCN(CC)CC(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-102
0.185

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CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

MAT-POS-c88128cb-1
0.185

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CN(C)c1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-19e211a9-8
0.184

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CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.183

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Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-a3f7f96a-2
0.183

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O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl

MAR-TRE-67513f76-54
0.183

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CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-ee8352fa-6
0.183

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Cc1nccn1Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-3
0.183

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Cc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAT-POS-7ddaf7de-1
0.183

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CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.183

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CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.183

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CC(C(=O)Nc1cnccc1C(F)(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-6
0.183

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CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-af70882d-3
0.183

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CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CCO)C(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-41558c53-10
0.183

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C[C@H](O)c1cccc(Cl)c1

JOH-IMS-1436231f-5
0.182

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CN(C)Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-1
0.182

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CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-9
0.182

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CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

ERI-UCB-9c7ec71b-3
0.182

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O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17
0.182

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CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-16
0.182

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CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-3
0.182

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O=C(Nc1ncc(CO)o1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-41
0.182

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CC(C)(O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-41558c53-11
0.182

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O=C(NCCO)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-9
0.182

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CNC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-3
0.182

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Discussion:

Contributor: PA FRONTH NYHUS, PI OSD NTF AS ( marine and aquatic vira MIRRIMAX) - Thu, 02 Apr 2020 01:36:04 +0000