Molecule Details

MAR-TRE-3159af1a-54 View Submission
O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
Molecular Properties
SMILES:
O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
MW: 329.02
Fraction sp3: 0.33
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 103.36
cLogP: 1.31
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z2361565082
Mcule: MCULE-5447585254
MolPort: MolPort-042-258-544

Activated haloaromatics

4-halopyridine

Hetero_hetero

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

MAR-TRE-3159af1a-80
0.800

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

MAR-TRE-3159af1a-50
0.788

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

MAR-TRE-3159af1a-79
0.686

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

MAR-TRE-3159af1a-7
0.658

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

MAR-TRE-3159af1a-51
0.653

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

MAR-TRE-3159af1a-6
0.636

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

MAR-TRE-3159af1a-11
0.635

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

MAR-TRE-3159af1a-87
0.634

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

MAR-TRE-3159af1a-39
0.600

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

MAR-TRE-3159af1a-29
0.593

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

MAR-TRE-3159af1a-48
0.592

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O=S(=O)(c1c[nH]c2nccc(Cl)c12)N1CCNCC1

MAR-TRE-3159af1a-60
0.592

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

MAR-TRE-3159af1a-62
0.588

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

MAR-TRE-3159af1a-92
0.582

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

MAR-TRE-3159af1a-63
0.580

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

MAR-TRE-3159af1a-26
0.536

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

MAR-TRE-3159af1a-10
0.528

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

MAR-TRE-3159af1a-23
0.432

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

MAR-TRE-3159af1a-77
0.412

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

WIL-UNI-1faa9b10-53
0.363

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

MAR-TRE-3159af1a-74
0.352

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

MAR-TRE-3159af1a-93
0.344

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

MAR-TRE-3159af1a-89
0.333

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

MAR-TRE-3159af1a-67
0.330

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

MAR-TRE-3159af1a-43
0.326

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

MAR-TRE-3159af1a-86
0.326

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

MAR-TRE-3159af1a-61
0.323

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

MAR-TRE-3159af1a-56
0.323

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

MAR-TRE-3159af1a-32
0.317

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

MAR-TRE-3159af1a-19
0.312

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

MAR-TRE-3159af1a-42
0.312

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

MAR-TRE-3159af1a-36
0.312

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

MAR-TRE-3159af1a-65
0.309

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

MAR-TRE-3159af1a-78
0.309

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

MAR-TRE-3159af1a-81
0.307

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

MAR-TRE-3159af1a-35
0.303

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

MAR-TRE-3159af1a-45
0.298

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

MAR-TRE-3159af1a-31
0.292

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

MAR-TRE-2fd8122f-19
0.289

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CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1

MAR-TRE-fd17a9b8-42
0.287

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Cn1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-78
0.283

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

MAR-TRE-2fd8122f-29
0.276

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CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1OC

MAR-TRE-fd17a9b8-100
0.275

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cs1

MAR-TRE-fd17a9b8-15
0.274

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.267

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CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)c1

MAR-TRE-d0525fbf-54
0.267

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.265

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.264

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

NIC-BIO-ec630548-2
0.260

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.258

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O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-4
0.253

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1

KEI-TRE-d5e2018a-38
0.252

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

DAR-DIA-03336633-14
0.252

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CC1CN2Cc3ccc(S(N)(=O)=O)c(c32)N1C(=O)Cc1c[nH]c2ncccc12

SAD-SAT-f25ee457-6
0.250

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.250

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.250

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.250

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

DAR-DIA-03336633-12
0.250

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

RED-RED-10c9212c-21
0.250

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CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1

JAG-UCB-ef2c0e8e-6
0.250

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.248

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-a533afbc-4
0.248

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CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
0.248

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O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.248

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CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1

YOI-UNK-12211982-4
0.248

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

MAK-UNK-7c9d1431-12
0.247

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

NIC-BIO-174c9b04-2
0.245

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O=C(CCl)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-6
0.244

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.241

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

DRA-CSI-7ec17797-18
0.241

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.240

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.240

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

SWA-SYN-6423ea73-4
0.238

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

SWA-SYN-d2e6fa14-4
0.238

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

NAU-LAT-f723e322-5
0.238

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

NIC-BIO-ec630548-1
0.238

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CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1

MAR-TRE-7f7bb9f0-33
0.237

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CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O

MAR-TRE-3159af1a-58
0.237

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Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.237

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O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-99
0.236

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

AAR-POS-d2a4d1df-36
0.236

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

COM-UCB-1ef4e90e-19
0.236

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-7
0.235

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CC1CN(C(=O)Cc2c[nH]c3ncccc23)CC(C(=O)O)O1

MAR-TRE-3159af1a-40
0.235

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.235

View
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OC(C)C(=O)N2

MAT-POS-b5746674-54
0.235

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CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccnc4)CC3)ccc21

MAR-TRE-74c6519b-66
0.234

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.234

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

NIC-BIO-ec630548-4
0.233

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O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-1
0.233

View
O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-2
0.233

View
O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.232

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.232

View
O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1

SAD-SAT-9a6c5cf3-10
0.232

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.232

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.231

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CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.231

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.231

View
CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-84
0.231

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

MAR-TRE-2fd8122f-86
0.230

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Discussion:

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