Molecule Details

MAR-TRE-3e4e6814-84 View Submission
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1
Molecular Properties
SMILES:
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1
MW: 341.12
Fraction sp3: 0.28
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 62.3
cLogP: 2.62
Covalent Warhead: ✔️
Covalent Fragment: ✗

Long aliphatic chain

Cc1ccc(CNC(=O)CCCN2C(=O)CSc3ncccc32)cc1

MAR-TRE-74c6519b-98
0.782

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.732

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1Br

MAR-TRE-3e4e6814-97
0.679

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-80
0.670

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.607

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.602

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.484

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.457

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O=C(CN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-52
0.449

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COc1ccccc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-70
0.443

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.429

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1OC

MAR-TRE-d0525fbf-69
0.424

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.417

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C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)CSc3ncccc32)C1

MAR-TRE-74c6519b-93
0.410

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COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.408

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COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.408

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COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.386

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Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1

MAR-TRE-3e4e6814-14
0.340

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.330

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.325

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-94
0.323

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.323

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-73
0.317

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.317

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.312

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Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

MAR-TRE-b77b7921-99
0.311

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-82
0.311

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CCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-67513f76-10
0.311

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-4b834d9a-52
0.308

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-7
0.308

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-1
0.308

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-12
0.308

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.307

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-46
0.306

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1

MAR-TRE-74c6519b-27
0.305

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-55
0.305

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CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53
0.305

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.304

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-6
0.300

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-4b834d9a-23
0.299

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccnc1

MAR-TRE-fd17a9b8-69
0.298

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.294

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CCCNC(=O)C[C@H]1Sc2ncccc2N(CC)C1=O

MAR-TRE-7f7bb9f0-51
0.293

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.291

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CN1C(=O)[C@@H](CC(=O)NCc2ccccn2)Sc2ncccc21

MAR-TRE-d0525fbf-96
0.291

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CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-72
0.291

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CN1C(=O)[C@@H](CC(=O)NCc2ccccc2F)Sc2ncccc21

MAR-TRE-4b834d9a-85
0.290

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.287

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Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6
0.286

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-65
0.281

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

MAR-TRE-04c86cea-2
0.279

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Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1

MAR-TRE-f6f5f473-21
0.279

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CCNc1ccc(CNC(=O)CCCN2CCN(C(=O)CCl)CC2)cn1

MAK-UNK-af83ef51-31
0.276

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CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21

MAR-TRE-67513f76-5
0.275

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCc1ccccc1

MAR-TRE-f6f5f473-65
0.274

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.273

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.273

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COCCNC(=O)C[C@H]1Sc2ncccc2N(CC(C)C)C1=O

MAR-TRE-67513f76-50
0.271

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CCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-7f7bb9f0-36
0.270

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.269

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.269

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O=C(Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1)NCCc1ccco1

MAR-TRE-4b834d9a-91
0.267

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.267

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CCN1C(=O)[C@@H](CC(=O)N(C)Cc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-65
0.266

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.265

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O=C(CN1C(=O)CSc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-43
0.262

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O=C(C[C@H]1CCOc2ccccc21)N1CCSc2ncccc21

MAR-TRE-04c86cea-47
0.261

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.260

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COCCNC(=O)Cc1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-3e4e6814-17
0.259

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COCCCNC(=O)C[C@H]1Sc2ncccc2N(C)C1=O

MAR-TRE-9c797165-81
0.257

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-04c86cea-21
0.257

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-04c86cea-52
0.257

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(Br)cc1

MAR-TRE-f6f5f473-20
0.257

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Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-34
0.257

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1cccnc1

MAR-TRE-fd17a9b8-79
0.255

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.252

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Cc1nn(C)c(C)c1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21

MAR-TRE-4b834d9a-93
0.252

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.250

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.250

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CC(C)NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-65
0.250

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CCc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-b77b7921-54
0.250

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1

MAR-TRE-04c86cea-58
0.250

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O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-36
0.250

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-d0525fbf-22
0.248

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-5
0.248

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Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.248

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-04c86cea-60
0.248

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Cc1cc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-4b834d9a-18
0.248

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-57
0.248

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CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(C)(C(=O)NCc2ccccc2)CC1

MAT-POS-b5746674-51
0.248

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Nc1ccc(NC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)cn1

MAR-TRE-f6f5f473-90
0.248

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O=C(CNc1cccc(NC(=O)C2CC=CC2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-21
0.248

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NC(=O)c1ccc(F)c(NC(=O)C(=O)NCc2ccccc2)c1

WIL-UNI-1faa9b10-51
0.247

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1cccc2ccccc12

MAR-TRE-f6f5f473-18
0.246

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-92
0.246

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COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-4b834d9a-3
0.245

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-4b834d9a-39
0.245

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.245

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O=S1(=O)C=NC(NCc2ccccc2)C1

MAK-UNK-942dcb71-18
0.244

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Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.243

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:44:19 +0000