Molecule Details

MAT-POS-54c4bf04-2 View Submission
COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12
Molecular Properties
SMILES:
COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12
MW: 356.09
Fraction sp3: 0.16
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 60.45
cLogP: 3.71
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.705

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.705

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.549

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.530

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

MAT-POS-3b536971-1
0.484

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COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-2
0.484

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COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.471

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COCCNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-16
0.440

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-4
0.436

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COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21

VLA-UNK-eaa804fd-1
0.432

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COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.430

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

JOH-UNI-abfda500-3
0.426

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

DAR-DIA-8e329c92-2
0.426

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COc1ccc(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-2
0.417

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.411

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.411

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.411

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COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

EDJ-MED-edeb0d3a-1
0.392

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COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-b89db3f2-5
0.392

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.386

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CC(=O)NCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

NAU-LAT-0543f7f2-10
0.386

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.381

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O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.379

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.378

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.375

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.374

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COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.369

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CC(=O)NCC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

MIC-UNK-02d7a284-3
0.369

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.366

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COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.365

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAT-POS-916a2c5a-2
0.364

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O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.357

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CC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

ERI-UCB-d6de1f3c-7
0.356

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-3
0.356

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COc1c(Cl)cccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-3fc1724e-1
0.356

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CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-1
0.356

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.355

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COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

MAT-POS-43fe65f4-1
0.355

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.355

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.355

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COCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-16
0.354

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CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-4
0.354

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O=C(c1cncc2ccccc12)N1CCOc2ccc(Cl)cc2C1

VLA-UNK-58704097-1
0.353

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COc1ccc(F)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-bbe8e3da-3
0.352

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.351

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12

EDJ-MED-6af13d92-2
0.350

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COc1cc(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2n1

MAT-POS-89e65850-3
0.350

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Cc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O

MIC-UNK-b9827f26-5
0.349

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COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.347

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O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-3
0.346

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

VLA-UNK-eaa804fd-3
0.346

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COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.346

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COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-17
0.345

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CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-1
0.345

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.344

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.343

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.343

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COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.343

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Cn1ncc(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)n1

ALP-POS-d7944b10-18
0.342

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.340

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COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC

JUL-TUD-06b2044f-80
0.340

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O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)ccc2Cl)C(=O)C1

MIC-UNK-b9827f26-3
0.340

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COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-edeb0d3a-3
0.340

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-12
0.339

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CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

MAT-POS-5369c344-4
0.339

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O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.337

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O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)cc(Cl)c2)C(=O)C1

MIC-UNK-b9827f26-2
0.337

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CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-2
0.337

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Cn1cnc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)n1

MIC-UNK-bcd487e9-10
0.336

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COc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-1
0.336

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COc1cc(Cl)cc2c1OC[C@@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-2
0.336

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CCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-0587064e-13
0.336

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COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-2
0.333

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-3
0.333

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CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.333

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COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.333

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-6af13d92-3
0.333

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CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.333

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COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4
0.333

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CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.333

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.333

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CS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-1
0.330

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N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-10
0.330

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COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-3
0.330

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O=C(c1cncc2ccccc12)C(F)(F)C1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-2
0.330

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.330

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

NAU-LAT-2fed8305-1
0.330

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.330

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COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-3
0.328

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CNC(=O)CNC(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-2
0.328

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CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.327

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NC(=O)CCN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-2
0.327

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COc1c(Cl)cccc1CCCC(=O)Nc1cncc2ccccc12

IVS-FNM-f9a14d04-1
0.327

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.327

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CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.327

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.327

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.327

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.327

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.327

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O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12

RAL-THA-2d450e86-33
0.326

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Discussion:

Contributor: Matt Robinson, PostEra - Sun, 08 Nov 2020 03:11:30 +0000