Molecule Details

MAR-TRE-b77b7921-73 View Submission
CN(C)c1cccc(C(=O)Nc2cccnc2SCCN2CCCCC2)c1
Molecular Properties
SMILES:
CN(C)c1cccc(C(=O)Nc2cccnc2SCCN2CCCCC2)c1
MW: 384.2
Fraction sp3: 0.43
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 48.47
cLogP: 3.98
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9744370316
MolPort: MolPort-010-788-138

O=C(Nc1cccnc1)N(CCN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-17
0.300

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N#Cc1cccc(N(CCN2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-30
0.289

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O=C(Nc1cccnc1)N(CN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-16
0.282

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O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.275

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CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-31
0.270

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.268

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCCCC3)cn2)c1

MAR-TRE-04c86cea-34
0.268

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

MAK-UNK-1e8f9e3c-2
0.268

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.259

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CCN1CCC[C@H]1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21

MAR-TRE-67513f76-91
0.259

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Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.254

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O=C(NCCN1CCCCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-15
0.254

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.252

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.250

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N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.250

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.245

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O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.245

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N#Cc1cccc(C(=O)NCCn2c(=O)n(Cc3ccccc3)c3cccnc32)c1

MAR-TRE-04c86cea-14
0.244

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-5
0.243

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-11
0.243

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.243

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Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.240

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.239

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Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.239

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-11
0.238

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Cc1ccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)cc1

MAR-TRE-f6f5f473-42
0.238

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCCC1)c1cccnc1

LON-WEI-adc59df6-22
0.238

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.237

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-7
0.236

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

MAR-TRE-4b834d9a-16
0.236

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.236

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C[C@H](CNC(=O)c1cccc(N2CCCC2=O)c1)CN(C)c1ccccc1

AAR-UNI-c25c2f1e-103
0.235

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-28
0.235

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O=C(Nc1cccnc1)c1cccc(CN2C(=O)CNC2=O)c1

MAR-TRE-3e4e6814-45
0.234

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.234

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

SER-UNI-400afb01-2
0.233

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

JOH-UNI-114aab7b-1
0.233

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O=S1(=O)c2ccccc2CN1CCN1CCCCC1

JAR-KUA-672ec752-5
0.232

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

KEI-TRE-d5e2018a-58
0.232

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.232

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

MAR-TRE-4b834d9a-43
0.232

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COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.231

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CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1

MAR-TRE-3e4e6814-22
0.231

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Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

MAR-TRE-9c797165-27
0.231

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N#Cc1cccc(C(=O)NCCn2c(=O)n(Cc3ccc(F)cc3)c3cccnc32)c1

MAR-TRE-04c86cea-54
0.230

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12

MAT-POS-90fd5f68-14
0.230

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

MAK-UNK-9159f8ed-6
0.230

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

MAK-UNK-1e8f9e3c-1
0.230

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1

JOH-UNI-bfb4c0fd-1
0.230

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Cc1ccc(-n2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc32)cc1

MAR-TRE-3e4e6814-60
0.230

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CC(NC(=O)Cn1nnnc1CN1CCCCCC1)c1cnn(-c2ccccc2)c1

MAT-POS-ea426761-78
0.230

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.229

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O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.229

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Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCCC1)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-13
0.229

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.229

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.229

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CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-9
0.229

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Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)c1

MAR-TRE-3e4e6814-94
0.228

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.228

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.227

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.227

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.227

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Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.226

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.226

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

MAR-TRE-1c920f6f-47
0.226

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Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.226

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.226

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.226

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C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.225

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CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1

MAR-TRE-3e4e6814-63
0.225

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.225

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CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-15
0.225

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-14
0.225

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.224

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.224

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-3
0.224

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.224

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Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)c1

MAR-TRE-3e4e6814-51
0.224

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Cc1ccncc1N(C(=O)/C=C/CN1CCCCC1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-14
0.224

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1

KEI-TRE-d5e2018a-22
0.223

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N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.223

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCCCC2)c2cccnc2)cc1

ALP-POS-84f19ead-1
0.223

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C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)O)CC1

MAR-TRE-9c797165-55
0.222

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C[C@H]1CCCCN1CCNC(=O)Cn1c(=O)n(C2CCCCC2)c2ncccc21

MAR-TRE-04c86cea-89
0.222

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCCN3CCCC3)cc12

MAT-POS-90fd5f68-32
0.222

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O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.222

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.222

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1

MAR-TRE-2fd8122f-71
0.221

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CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.221

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N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-24
0.221

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O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-2fd8122f-31
0.221

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

MAK-UNK-1e8f9e3c-3
0.221

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.221

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.221

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.221

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Cc1ccc(-n2c(=O)n(CC(=O)NCCCN3CCCC3=O)c3cccnc32)cc1

MAR-TRE-3e4e6814-26
0.220

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.220

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.220

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.220

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O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.220

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 16:01:57 +0000