Molecule Details

JOH-UNI-c7afdb96-14 View Submission
CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1
Molecular Properties
SMILES:
CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1
MW: 276.311
Fraction sp3: 0.4
HBA: 3
HBD: 1
Rotatable Bonds: 6
TPSA: 69.96
cLogP: 2.90928
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine SCR: Z637364502
Mcule: MCULE-6616434375
MolPort: MolPort-009-562-358
Order Status
Shipped: 2020-05-07

beta-keto/anhydride

Ketones

Ketone

Long aliphatic chain

oxy-amide

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.410

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Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.391

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.385

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.365

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.348

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.333

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.324

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.321

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.319

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.318

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.311

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N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(F)c2)ccc1=O

JAN-GHE-4287bd1a-3
0.310

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N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1

JOH-UNI-c7afdb96-2
0.310

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O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-19
0.309

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CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F

JOH-UNI-c7afdb96-10
0.308

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.303

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.300

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.295

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Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1

JOH-UNI-c7afdb96-13
0.288

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.286

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.284

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CCc1nc(SC(C)C(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-85
0.282

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CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F

JOH-UNI-c7afdb96-9
0.282

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.276

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.274

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CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F

JON-UNI-4b544d07-5
0.273

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CCc1nc(SC(C)C(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-91
0.271

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CCc1ccc(NC(=O)C(C)Sc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-0fda4e82-93
0.271

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.270

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CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-55
0.268

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.267

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1

MAR-TRE-1c920f6f-90
0.265

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O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-6a44bbf2-90
0.265

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1)c1cccnc1

LON-WEI-adc59df6-41
0.261

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N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.260

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.260

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.258

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O=C(CN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-26
0.256

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.254

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Cc1ccncc1C(C(=O)Nc1ccc(F)cc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ROB-UNI-269bf23d-1
0.253

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CCc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-59
0.246

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CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1

LON-WEI-1908424e-12
0.246

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COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21

MAR-TRE-3159af1a-18
0.244

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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.244

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.242

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.241

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.236

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CC(C)OC(=O)NC[C@H](C)OC(=O)Nc1ccc(Cl)cc1

FAR-UNI-736b943a-3
0.233

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CC(C(C#N)C(N)=O)C(C#N)C(=O)Nc1cncnc1

MAR-TRE-85681e92-52
0.233

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COc1ccc(NC(=O)NC(C)(C)C#N)cc1

MAR-TRE-6c5ef77a-25
0.232

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.232

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CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.232

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-77
0.232

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-4b834d9a-72
0.232

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CCCC(C#N)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-32
0.231

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CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1

MAR-TRE-67513f76-23
0.231

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1

MAR-TRE-d0525fbf-31
0.230

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CC(=O)NCCc1c[nH]c2c(Nc3ccc(NC(C)=O)cc3)cc(F)cc12

GAB-REV-4a4e2ff3-14
0.230

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Cc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-14ce9fd6-78
0.229

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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.229

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C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-c7afdb96-17
0.229

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O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-c163c0bb-1
0.228

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.228

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N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.226

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CC[C@@H](C)NC(=O)c1cn(-c2ccc(NC(C)=O)cn2)cn1

MAR-TRE-67513f76-16
0.226

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CC1CCCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2ccc(F)cc2)CC1

KUS-THE-322b9b63-25
0.225

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.225

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.225

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O=C(Nc1ccc(Cl)cc1)Nc1cc[nH]c1

CAS-DEP-751a2458-4
0.224

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Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-7f7bb9f0-93
0.223

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CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(F)cc3)c2)nc1

MAR-TRE-4b834d9a-38
0.222

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O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1

GAB-FAC-880f6604-1
0.222

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.222

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CNC(=O)C(CNC(=O)c1cncnc1)Cc1ccc(F)cc1C

MAR-TRE-92684b97-46
0.221

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CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-98
0.221

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.221

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COc1ccc(NC(=O)CSCC#N)cc1

MAR-TRE-a3327163-40
0.219

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CNC(=O)Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-5
0.218

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O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1

AAR-UNI-c25c2f1e-79
0.218

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O=C(NC(CCc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-41
0.218

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.218

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O=C(CCNS(=O)(=O)c1ccccc1F)NNc1ccc(F)cc1

WIL-UNI-1faa9b10-19
0.217

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-d0525fbf-76
0.216

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.216

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O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-16
0.216

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.215

View
CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

WIL-UNI-5578df48-33
0.215

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CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1

VIJ-CYC-1a381570-12
0.214

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.214

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CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C

JOH-IMS-62aeb97d-2
0.213

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.213

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O=C(Cc1ccc(F)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-7
0.212

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.212

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.212

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.212

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CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.211

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.211

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.211

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.210

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CCCC(C(=O)Nc1cncnc1)c1ccc(O)c(O)c1

MAR-TRE-85681e92-56
0.210

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 30 Apr 2020 10:35:31 +0000