Molecule Details

MAR-TRE-3159af1a-60 View Submission
O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1
Molecular Properties
SMILES:
O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1
MW: 300.04
Fraction sp3: 0.36
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 78.09
cLogP: 0.81
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2442898951
Mcule: MCULE-6455433031
MolPort: MolPort-045-404-600

Activated haloaromatics

4-halopyridine

Hetero_hetero

NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-87
0.672

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O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCC(N2CCNCC2)C1

MAR-TRE-3159af1a-29
0.667

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CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCN1

MAR-TRE-3159af1a-51
0.667

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O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-50
0.652

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CC(N)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-39
0.632

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NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-79
0.627

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CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N

MAR-TRE-3159af1a-48
0.600

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O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-54
0.592

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CC1CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1C(=O)O

MAR-TRE-3159af1a-11
0.577

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O=C(O)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-80
0.560

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NCCCOC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-26
0.558

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CC(N)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-62
0.553

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O=C1CNCCN1C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-10
0.549

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CNCC1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-63
0.545

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CC1CC(C(=O)O)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-7
0.539

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CC1C(C(=O)O)CCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-92
0.506

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CC1CCC(C(=O)O)CN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-6
0.481

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O=C(O)CCCNS(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-23
0.446

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O=S(=O)(NC1CC2CCC(C1)N2)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-77
0.442

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O=S(=O)(NCC(O)c1ccc(F)cc1)c1c[nH]c2nccc(Cl)c12

WIL-UNI-1faa9b10-53
0.386

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CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-19
0.330

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O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-61
0.326

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O=S(=O)(c1c[nH]c2ncccc12)N1CCN(C2CCNC2)CC1

MAR-TRE-3159af1a-31
0.322

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CC1(C)CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1N

MAR-TRE-3159af1a-89
0.321

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CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-35
0.319

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CC(C)(C)C(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-67
0.318

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CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93
0.318

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NCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-42
0.315

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CC(N)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-36
0.314

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NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-43
0.314

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O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-45
0.299

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CCC(C1)N2

MAR-TRE-3159af1a-86
0.299

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC2CNCC2C1

MAR-TRE-3159af1a-56
0.295

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O=S(=O)(c1c[nH]c2ncccc12)N1CCC(NCC2CC2)CC1

MAR-TRE-3159af1a-78
0.295

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NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65
0.295

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CC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CC1C(=O)O

MAR-TRE-3159af1a-74
0.294

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CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

MAR-TRE-3159af1a-32
0.292

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O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-81
0.281

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Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-2
0.264

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.263

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COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91
0.250

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O=c1c(NCCN2CCNCC2)c(N(Cc2ccccn2)Cc2ccccn2)c1=O

CAT-CEN-91a3f3b0-1
0.237

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Cc1c(Cl)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-]

RED-RED-10c9212c-21
0.236

View
O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-6423ea73-4
0.235

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O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-d2e6fa14-4
0.235

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-f650c5f2-1
0.229

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-5507155c-1
0.229

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1

NIC-BIO-174c9b04-2
0.227

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.223

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Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1

MAR-TRE-2fd8122f-19
0.221

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.218

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Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-1
0.218

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.218

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.217

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.217

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.217

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Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.217

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.217

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.217

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.216

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CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.215

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-86
0.215

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CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.214

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CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-3
0.213

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.213

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.212

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12

DAR-DIA-03336633-14
0.212

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O=C(Nc1cccnc1)N(CN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-4
0.212

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.212

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.212

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCNCC2)c2cccnc2)cc1

ALP-POS-84f19ead-4
0.212

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.212

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Cn1ccnc1C1CNCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-2
0.212

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CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-174c9b04-1
0.211

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COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.211

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1

MAR-TRE-2fd8122f-15
0.211

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O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)CCN1

MAR-TRE-2fd8122f-22
0.211

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.209

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O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCNCC2)Cc2ccc(Cl)cc21

BEN-DND-32596b04-1
0.209

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Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.208

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O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCNCC2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-10
0.208

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1

NIC-BIO-ec630548-1
0.208

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O=S(=O)(F)c1ccccc1S(=O)(=O)N1CCCC1

SAD-SAT-2fd372d1-5
0.208

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Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1

MAR-TRE-2fd8122f-29
0.208

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Cc1nn(C)c(C)c1C1CCCN1C(=O)c1c[nH]c2ncccc12

COM-UCB-1ef4e90e-19
0.208

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O=C(Nc1cccnc1)N(CCN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-10
0.208

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O=C(CN1CCC(c2c[nH]c3ncccc23)CC1)NCc1ccccn1

MAR-TRE-3159af1a-20
0.208

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O=C(Cc1c[nH]c2ncccc12)N1CCCC(N2CCNCC2=O)C1

MAR-TRE-3159af1a-16
0.208

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.207

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

MAK-UNK-7c9d1431-17
0.207

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.207

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.207

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.207

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.207

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.207

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.207

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.207

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CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.207

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O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.207

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Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-3e4e6814-92
0.206

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 25 Jun 2020 23:42:19 +0000