Molecule Details

MAR-TRE-3159af1a-71 View Submission
Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1
Molecular Properties
SMILES:
Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1
MW: 354.17
Fraction sp3: 0.37
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 72.53
cLogP: 2.09
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1103504069
MolPort: MolPort-035-693-800

dyes5A(27)

O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28
0.753

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

MAR-TRE-3159af1a-82
0.640

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CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17
0.623

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

MAR-TRE-3159af1a-95
0.618

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

MAR-TRE-3159af1a-88
0.614

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COc1ccccc1CNC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-52
0.614

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Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)o1

MAR-TRE-67513f76-2
0.368

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(C)o2)c2cccnc21

MAR-TRE-67513f76-27
0.365

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(C)o3)c3cccnc32)cc1

MAR-TRE-3e4e6814-86
0.340

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.333

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Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)o1

MAR-TRE-9c797165-85
0.333

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Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6
0.301

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CCN1C(=O)[C@@H](CC(=O)NCc2ccc(C)o2)Sc2ncccc21

MAR-TRE-9c797165-53
0.295

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Cc1nc(NCCNC(=O)c2ccc(Br)o2)cc(N2CCOCC2)n1

MAR-TRE-fd17a9b8-72
0.276

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.276

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Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.271

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Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-54
0.270

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Cc1cc(C)cc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-37
0.269

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.269

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CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-33
0.268

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CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.266

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.266

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Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-7
0.264

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.264

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CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.263

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Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-19
0.262

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.257

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-29
0.257

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

MAR-TRE-f5c2d31c-22
0.255

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Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-27
0.255

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.255

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Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-28
0.255

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Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

MAR-TRE-f5c2d31c-85
0.254

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CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

MAR-TRE-9c797165-32
0.252

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-39
0.248

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Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.248

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.247

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CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-83
0.246

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99
0.245

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.245

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Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.245

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NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.245

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.243

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N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.242

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

MAR-TRE-f5c2d31c-42
0.241

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.241

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O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(Br)o1

MAR-TRE-fd17a9b8-85
0.241

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.240

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-85
0.240

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Cc1ccc([C@@H](CNC(=O)Cc2c[nH]c3ccccc23)N2CCOCC2)cc1

AAR-UNI-c25c2f1e-34
0.239

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-fd17a9b8-49
0.239

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-f5c2d31c-70
0.239

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.238

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

AHN-SAT-de2502ba-12
0.237

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

SAD-SAT-65574d3f-8
0.237

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

MAR-TRE-6a44bbf2-20
0.237

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.237

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O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-45
0.234

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.234

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O=C1OC(c2cccs2)=N/C1=C/c1nc(N2CCOCC2)co1

DAR-DIA-8b715a25-12
0.234

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.232

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccco3)c3cccnc32)cc1

MAR-TRE-74c6519b-92
0.232

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Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.231

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.230

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.229

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.229

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

MAR-TRE-f5c2d31c-34
0.229

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COc1ccc(-c2nc3c(N4CCOCC4)nc(NC(=O)c4cccnc4)nc3n2C)cc1

DRA-CSI-7ec17797-5
0.228

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

MAR-TRE-f5c2d31c-38
0.227

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

MAR-TRE-f5c2d31c-81
0.227

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.227

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.226

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COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1

MAR-TRE-fd17a9b8-88
0.226

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COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.226

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.226

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CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1

BAR-COM-4e090d3a-66
0.225

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.224

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Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-25
0.224

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63
0.224

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

MAR-TRE-3e4e6814-25
0.224

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

MAR-TRE-6a44bbf2-83
0.222

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

AHN-SAT-de2502ba-13
0.222

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.222

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O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-152
0.221

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CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3cncnc3)c(C)nc21

MAR-TRE-e82e6c98-42
0.220

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O=C(Cn1nnnc1CN1CCOCC1)NCc1c(Cl)cc(F)cc1Cl

JUL-TUD-06b2044f-153
0.220

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-12
0.220

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O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1

PAT-GYR-359dbb24-5
0.220

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.219

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20
0.219

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncnc1

MAR-TRE-a9136c7b-17
0.219

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-d0525fbf-22
0.218

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.218

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Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-8
0.218

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Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-43
0.218

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Cc1nc2c(N3CCC(C(=O)N4CCOCC4)CC3)ncnc2o1

MAR-TRE-dab8f6ea-13
0.217

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.216

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Cc1ccc(-c2ccccc2NC(=O)Cn2c(=O)n(Cc3cccs3)c3ncccc32)o1

MAR-TRE-b77b7921-44
0.216

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13
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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Discussion:

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