Molecule Details

FAR-UNI-736b943a-1 View Submission
O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
Molecular Properties
SMILES:
O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1
MW: 422.884
Fraction sp3: 0.38
HBA: 5
HBD: 4
Rotatable Bonds: 8
TPSA: 90.82
cLogP: 1.7644
Covalent Warhead: ✗
Covalent Fragment: ✔️

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.316

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.303

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.303

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.300

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O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.296

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.296

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-7d400292-3
0.294

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O=C(CC1C=CS(=O)(=O)C1)NCc1cccc(F)c1

MAK-UNK-752736de-2
0.292

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O=C(CC1C=NS(=O)(=O)C1)NCc1cccc(F)c1

MAK-UNK-942dcb71-3
0.289

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O=C(CC1CS(=O)(=O)C=N1)NCc1cccc(F)c1

MAK-UNK-942dcb71-4
0.289

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(F)cn12

EDJ-MED-6e43a462-8
0.287

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.287

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.286

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.286

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6
0.286

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JOH-UNI-6fede743-3
0.286

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JIN-POS-6dc588a4-19
0.286

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.286

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.283

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CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.281

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O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.281

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.281

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.281

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccc(F)cc12

JOH-UNI-6fede743-5
0.279

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.278

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cc(F)ccc12

ALP-POS-902f21bb-1
0.277

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O=C(Cc1cccc(Cl)c1)NC12CC3CC(CN(C3)C1)C2

MIC-UNK-b12b7f76-2
0.276

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c2ccccc12

JIN-POS-6dc588a4-5
0.276

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccc(F)cc12

ALP-POS-cd485364-1
0.275

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O=C(Nc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1

MIC-UNK-c66144cb-2
0.274

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-04c86cea-2
0.274

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CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1

PET-UNK-f92d7c0c-3
0.274

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.273

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.272

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.272

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O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.272

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.271

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
0.270

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

VLA-UCB-1dbca3b4-1
0.270

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

NAU-LAT-a5c7d7cb-13
0.270

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(Cl)cn12

EDJ-MED-6e43a462-9
0.270

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O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

RUB-POS-1325a9ea-23
0.270

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Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1

JAG-UCB-ef2c0e8e-5
0.269

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.269

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.269

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.269

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Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

ROB-UNI-daaf9793-1
0.267

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.267

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O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-1
0.267

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O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7
0.267

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12

JIN-POS-6dc588a4-13
0.267

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-f6f5f473-96
0.267

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-74c6519b-2
0.267

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.266

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.266

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.266

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.265

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7
0.265

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O=C(Cc1cccc(Cl)c1)Nc1c(F)ncc2ccccc12

RUB-POS-1325a9ea-18
0.265

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O=C(Cc1cccc(Cl)c1)Nc1cncc2oncc12

PET-UNK-b1ef24dc-3
0.265

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ncccn12

EDJ-MED-6e43a462-4
0.265

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.264

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O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1

PET-UNK-f92d7c0c-1
0.263

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O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1

PET-UNK-f92d7c0c-6
0.263

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Cc1nnc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n12

MAR-TRE-4b834d9a-12
0.263

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-b77b7921-8
0.263

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.262

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NCc2ccccc21

RUB-POS-1325a9ea-7
0.262

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O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C(=O)NC2CC2)cc1

COM-UCB-1ef4e90e-7
0.262

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1cccc(Cl)c1

NIC-BIO-3276ca7f-6
0.261

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.261

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-d0525fbf-1
0.261

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.260

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12

VLA-UCB-00f2c2b3-7
0.260

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.260

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O=C(Cc1cccc(Cl)c1)Nc1noc2ccccc12

JIN-POS-6dc588a4-8
0.260

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.260

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-4b834d9a-60
0.259

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O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.258

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O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1

JAN-GHE-5a013bed-11
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.258

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O=C(Cc1cccc(Cl)c1)Nc1ncns1

PET-UNK-158bee2a-4
0.258

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O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.258

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O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.257

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O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCCC21

MIC-UNK-8373f97b-4
0.257

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.257

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O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12

JIN-POS-6dc588a4-7
0.257

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.257

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-04c86cea-63
0.257

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-4b834d9a-35
0.257

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.255

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cn[nH]c12

RUB-POS-1325a9ea-12
0.255

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12

PET-UNK-b1ef24dc-1
0.255

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cccc(F)c12

MAT-POS-0c8fa4a7-4
0.255

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.255

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-6
0.254

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Discussion:

Contributor: Faraz Shaikh, University of Macau - Tue, 14 Apr 2020 06:26:28 +0000