Molecule Details

ALP-POS-c0ee8219-9 View Submission
COc1ccc2nnc(CC(=O)NCc3ccn(C)c3)n2c1
Molecular Properties
SMILES:
COc1ccc2nnc(CC(=O)NCc3ccn(C)c3)n2c1
MW: 299.14
Fraction sp3: 0.27
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 73.45
cLogP: 0.94
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-05-30
Synthesis Location: enamine
Shipped: synthesis in progress

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cn1ccc(CNC(=O)Cc2nnc3ccc(O)cn23)c1

ALP-POS-c0ee8219-1
0.690

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COc1cc2nnc(CC(=O)NCc3ccn(C)c3)n2cc1OC

ALP-POS-c0ee8219-5
0.640

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COc1ccc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2c1

ALP-POS-c0ee8219-11
0.518

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COc1ccc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2c1

ALP-POS-c0ee8219-10
0.442

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COc1ccc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2c1

ALP-POS-c0ee8219-12
0.414

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COc1ccc2nnc(CC(=O)N(CC(=O)N3CCNCC3)c3ccc(-c4ccncc4)cc3)n2c1

ALP-POS-c0c213c9-2
0.387

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COc1cc2nnn(CC(=O)NCc3ccn(C)c3)c2cc1OC

ALP-POS-182116e9-1
0.374

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Cn1cccc1C(CC(N)=O)NC(=O)Cc1nnc2ccc(O)cn12

ALP-POS-c0ee8219-3
0.340

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Cn1ccc(CNC(=O)Cn2nnc3c2CCNC3)c1

ALP-POS-c0ee8219-13
0.330

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COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC

ALP-POS-c0ee8219-7
0.323

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COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.305

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O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1

MAR-TRE-be9ff7d2-89
0.300

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Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.297

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COc1cc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2cc1OC

ALP-POS-c0ee8219-6
0.278

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O=C(Cc1nnc2ccc(O)cn12)NC(C(=O)N1CCCC1)c1ccccn1

ALP-POS-c0ee8219-2
0.276

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.273

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.256

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COc1cc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2cc1OC

ALP-POS-c0ee8219-8
0.250

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NC(=O)CC1(NC(=O)Cc2nnc3ccc(O)cn23)CCc2cccnc21

ALP-POS-c0ee8219-4
0.250

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COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-6e43a462-1
0.250

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.245

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.240

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COc1ccc(-c2nc3c(Cl)nc(NC(=O)Cc4ccc(Cl)cc4)nc3n2C)cc1

DRA-CSI-0a78d9ba-14
0.238

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.238

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

MAR-TRE-4b834d9a-39
0.238

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COCCn1cc(CC(=O)NC(C)C)c2cccnc21

MAR-TRE-3159af1a-100
0.237

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COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.236

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.235

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.235

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Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.233

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95
0.232

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.231

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.231

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.231

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COc1ccc2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)n2c1

EDJ-MED-827e7cb4-8
0.230

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.230

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.229

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Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-2
0.228

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.228

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.228

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COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.227

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-9
0.227

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-37
0.227

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COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

MAR-TRE-3159af1a-82
0.227

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.226

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COc1cc(Cl)cc(CC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

MAT-POS-3b92565d-8
0.225

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CCC(=O)Nc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-5
0.225

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.225

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COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1

ANT-STE-dbb91f63-1
0.224

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COc1cc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1

MAR-TRE-7f7bb9f0-70
0.223

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.223

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.222

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COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-23
0.222

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

MAR-TRE-4b834d9a-23
0.222

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.221

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COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.220

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.220

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Cn1ccc(CN(C(=O)Cc2ccc(N)nc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-8
0.219

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.219

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Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-7
0.219

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1

MAR-TRE-3e4e6814-2
0.219

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COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-1
0.219

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COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-1
0.219

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.219

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.219

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.219

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc32)cc1

MAR-TRE-3e4e6814-21
0.218

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-11
0.217

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COc1ccc2c(ccn2CCC(=O)NCCC(=O)O)c1

MAR-TRE-fd17a9b8-73
0.216

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COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.216

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COc1cc(OC)cc(Oc2cccc(CNC(=O)Cn3nnc4ccccc43)c2)c1

MAT-POS-c79fcd02-1
0.216

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COc1ccc(CNC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)cc1

MAR-TRE-04c86cea-56
0.216

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.216

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.216

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Cc1ccccc1CC(=O)NCc1cccc(Cn2ccnc2)c1

AAR-UNI-c25c2f1e-101
0.216

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3F)c3cccnc32)cc1

MAR-TRE-d0525fbf-2
0.216

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

MAR-TRE-0fda4e82-74
0.215

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

MAR-TRE-4b834d9a-3
0.215

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

MAR-TRE-3159af1a-88
0.214

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COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.214

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-71
0.214

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

MAR-TRE-6c5ef77a-16
0.214

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Cc1ccc2nnc(CNc3ccc4nnc(C(F)(F)F)n4n3)n2c1

WIL-UNI-2a57d06c-34
0.214

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CNC(=O)c1cccc(CCNC(=O)NCc2ccc(-n3cccn3)cc2)c1

AAR-UNI-c25c2f1e-12
0.213

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COCCn1cc(CC(=O)NC(C)c2ccccn2)c2cccnc21

MAR-TRE-3159af1a-22
0.213

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COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1

JOH-UNK-14e6adc5-7
0.213

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)c3cccnc32)cc1

MAR-TRE-7f7bb9f0-3
0.212

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O=C(Cn1cc(C2CC2)nn1)NCc1ccc(Cl)c(Cl)c1

JUL-TUD-06b2044f-146
0.212

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

AAR-UNI-c25c2f1e-70
0.212

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COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

MAR-TRE-3159af1a-13
0.212

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.212

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CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-c317dd82-74
0.210

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COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.210

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COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-7bb79bc5-1
0.210

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COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-9c797165-25
0.209

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Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

KEI-TRE-fa9ada3e-16
0.209

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.209

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.209

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CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98
0.208

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.208

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Discussion:

Contributor: Alpha Lee, PostEra - Thu, 21 May 2020 06:12:25 +0000