Molecule Details

CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(F)cc34)c2O1
quinolones Assayed Check Availability on Manifold
Molecular Properties
SMILES:
CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(F)cc34)c2O1
MW: 396.15
Fraction sp3: 0.27
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 80.42
cLogP: 3.19
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z1239164812
Enamine Extended REAL: s_22____602718____5350556
Activity Data
Average Inhibition @ 20 µM - Fluorescence: 13.8529715
Average Inhibition @ 50 µM - Fluorescence: 23.66992
Average Inhibition @ 50 µM - RapidFire: 41.9600531721745
Relative Solubility @ 20 µM: 0.98
Relative Solubility @ 100 µM: 0.84
Order Status
Ordered: 2020-05-17
Synthesis Location: enamine
Shipped: 2020-06-16

Aliphatic long chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)c2O1

MAT-POS-590ac91e-53
0.777

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CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4cc(F)ccc34)c2O1

MAT-POS-590ac91e-46
0.747

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O=C(NCCOc1cccc2c1OCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-2
0.464

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COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.453

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2

MAT-POS-590ac91e-35
0.450

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

MAT-POS-590ac91e-42
0.443

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O=C(NCCOc1cccc2c1CCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-1
0.432

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-32
0.421

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-30
0.418

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COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-41
0.413

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

MAT-POS-916a2c5a-2
0.410

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

ALP-POS-05819dc4-1
0.400

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

ALP-POS-3fc1724e-1
0.400

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O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.369

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

EDJ-MED-6af13d92-2
0.357

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O=C(NCCOc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-a5c7d7cb-7
0.355

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O=C1CCC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-14
0.353

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CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-33
0.348

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CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1

MAT-POS-590ac91e-48
0.347

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

EDJ-MED-6af13d92-3
0.342

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O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1

MAT-POS-590ac91e-69
0.339

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O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-56
0.336

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O=C1CC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-13
0.333

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O=C(NCCOc1cccc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-15
0.333

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

EDJ-MED-6af13d92-1
0.333

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O=C1CCC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-18
0.331

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O=C(NCCOc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-19
0.323

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O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

MAT-POS-590ac91e-67
0.322

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O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-16
0.320

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3cc(F)ccc13)C2

MAT-POS-590ac91e-36
0.320

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O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAT-POS-590ac91e-68
0.319

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COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-4
0.319

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O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-17
0.317

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O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ALP-POS-3fc1724e-2
0.317

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1

MAT-POS-590ac91e-62
0.317

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)c(C)c1

MAT-POS-590ac91e-64
0.314

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)cc1

MAT-POS-590ac91e-59
0.314

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O=C(NCCOc1cc(Cl)cc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-20
0.310

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CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1

BEN-DND-7e92b6ca-3
0.306

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COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-38
0.305

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

DAR-DIA-8e329c92-2
0.301

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O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-4
0.296

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

SAN-PRS-3c4a6997-5
0.294

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O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.292

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Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

ADA-UCB-b1b30a00-1
0.291

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CC1(C)Cc2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2O1

MAR-TRE-8190bb11-19
0.288

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COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-40
0.283

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CN1CCCc2c(S(N)(=O)=O)ccc(CCNC(=O)c3cc(=O)[nH]c4ccccc34)c21

DAR-DIA-8e329c92-13
0.282

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NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2c1CCCC2

DAR-DIA-8e329c92-12
0.282

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O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-31
0.281

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COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.281

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COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-7e92b6ca-1
0.280

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COc1ccccc1OCC(CC(C)C)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-6
0.277

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COc1ccccc1OCC(CN1CCOCC1)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-8
0.277

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1

DAR-DIA-8e329c92-5
0.276

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.276

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COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-43
0.275

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NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc12

DAR-DIA-8e329c92-11
0.275

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COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1

DAR-DIA-8e329c92-10
0.271

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

BEN-DND-b89db3f2-4
0.270

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COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-37
0.267

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)C1CC1

DAR-DIA-8e329c92-4
0.264

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.259

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COc1ccccc1OCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-fc6c627f-3
0.258

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1

DAR-DIA-8e329c92-7
0.258

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(F)c2)CC1

BEN-DND-7e92b6ca-15
0.254

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COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-2
0.254

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CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.252

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CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1

MAT-POS-590ac91e-49
0.250

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

BEN-DND-b89db3f2-5
0.250

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.250

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COc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

ADA-UCB-b1b30a00-2
0.250

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COc1ccccc1O[C@H]1CC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-4
0.250

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

NAU-LAT-0543f7f2-10
0.248

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CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-34
0.248

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CN1CCN(C(=O)Cc2c(C(=O)NCCc3c[nH]c4ccc(F)cc34)[nH]c3ncccc23)CC1

MAK-UNK-10572812-14
0.246

View
COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F

ALP-POS-3fc1724e-4
0.246

View
O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAT-POS-590ac91e-70
0.244

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COc1ccccc1OCCNC(=O)c1c(C#N)c(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-25
0.244

View
COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-13
0.244

View
CN1CCN(C(=O)Cc2c[nH]c3nccc(C(=O)NCCc4c[nH]c5ccc(F)cc45)c23)CC1

MAK-UNK-10572812-15
0.241

View
COc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-3
0.240

View
COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O

MAT-POS-b5746674-78
0.240

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COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O

LON-WEI-4d77710c-14
0.240

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1

MAT-POS-590ac91e-65
0.238

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CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12

MAT-POS-590ac91e-52
0.237

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CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-51
0.236

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

EDJ-MED-c8e7a002-9
0.235

View
COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-8
0.234

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1

BEN-DND-7e92b6ca-14
0.233

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CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-55
0.233

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CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-50
0.233

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

MAK-UNK-0d6072ac-1
0.231

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CN1CCN(C(=O)Cc2c[nH]c3ncc(C(=O)NCCc4c[nH]c5ccc(F)cc45)cc23)CC1

MAK-UNK-10572812-16
0.230

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COc1ccc2c(C(=O)N(CCc3cccc(OC)c3OC)c3cccc(Cl)c3)cc(=O)[nH]c2c1

ALP-POS-19e898d3-1
0.230

View
O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-58
0.230

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CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.229

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CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1

MAT-POS-b5746674-67
0.228

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O=C(c1cc(=O)[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-57
0.228

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COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1

MAT-POS-590ac91e-54
0.227

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Discussion: