Molecule Details

BEN-VAN-5787f7d3-7 View Submission
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(N3CCCC3=O)c2)c1=O
Molecular Properties
SMILES:
CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(N3CCCC3=O)c2)c1=O
MW: 423.9
Fraction sp3: 0.26
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 64.43
cLogP: 4.38682
Covalent Warhead: ✗
Covalent Fragment: ✔️

O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-6
0.615

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CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1=O

BEN-VAN-5787f7d3-9
0.547

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CCOc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-12
0.434

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-10
0.431

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CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.383

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Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1

BEN-VAN-5787f7d3-8
0.314

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.308

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Cc1cc(F)nc(F)c1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-1
0.289

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CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.285

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Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.282

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.274

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.267

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.263

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.263

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COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.260

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Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.258

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.257

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-1
0.256

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CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.255

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.253

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CCOc1cnc(-c2cnccc2C)cc1-c1cccc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-13
0.252

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2c[nH]c(=O)[nH]c2=O)c1

DAR-DIA-d6e5861b-8
0.252

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.252

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-6
0.250

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CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.250

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Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1

JAN-GHE-83b26c96-24
0.250

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.250

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.250

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.250

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(NC(=O)c3ccco3)c2)c1

BEN-VAN-5787f7d3-4
0.248

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COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.246

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(C(=O)Nc3ccco3)c2)c1

BEN-VAN-5787f7d3-5
0.246

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O

PET-UNK-94460c07-4
0.246

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Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1

JAN-GHE-83b26c96-25
0.245

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COc1ccc(N2CCCC2=O)cc1NC(C)=O

MAK-UNK-7a704a63-24
0.245

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COC(C)C(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-31
0.245

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.245

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Cc1ccncc1-n1cc(-c2ccccc2C#N)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-5
0.244

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Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O

DAR-DIA-d6e5861b-7
0.244

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COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-5
0.244

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

JAN-GHE-83b26c96-8
0.243

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CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.243

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-3
0.243

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.242

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.242

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CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-7
0.241

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.240

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.240

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.240

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.240

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-c8c8f7e2-41
0.240

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.240

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.240

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-7a704a63-18
0.240

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O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-2
0.239

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O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.238

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CC(=S)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-7
0.238

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O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-4
0.237

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CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1

AAR-UNI-c25c2f1e-61
0.237

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O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.237

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Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O

PET-UNK-94460c07-3
0.236

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.235

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.235

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CC(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-14
0.235

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C[C@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-15
0.235

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C[C@@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1

DAR-DIA-5a24bef0-16
0.235

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Cc1ccncc1OCCNC(=O)C(C)(C)c1cccc(Cl)c1

WIL-UNI-2e73223c-4
0.235

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Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.234

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COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

MAT-POS-136e7878-2
0.234

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.234

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N#CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-23
0.233

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C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.233

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.233

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.233

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.233

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O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.233

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.232

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.231

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Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O

PET-UNK-5eca9d1d-1
0.230

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.230

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-7a704a63-5
0.230

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.230

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CC(=O)Nc1cc(O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-20
0.230

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-10
0.230

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(S(C)(=O)=O)cc2Cl)c1

MAT-POS-f42f3716-2
0.230

View
Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(=O)O)c1

NAU-LAT-3f5f3993-8
0.229

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.229

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Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cc(Cl)cc(OC4CC(=O)N4)c3)cc21

DAR-DIA-53551c05-7
0.229

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CN(c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1)S(C)(=O)=O

MAK-UNK-1e8f9e3c-2
0.229

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C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.229

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CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.229

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COC(C)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-32
0.229

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Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.229

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Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.228

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.228

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.228

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.228

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

ADA-UCB-6c2cb422-7
0.228

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COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.227

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Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O

VLA-UCB-00f2c2b3-5
0.227

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Discussion:

Contributor: Benjamin P. Brown, Vanderbilt University, Laboratory of Jens Meiler - Thu, 26 Mar 2020 14:54:35 +0000