Molecule Details

MAR-TRE-85681e92-50 View Submission
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1
Molecular Properties
SMILES:
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1
MW: 319.13
Fraction sp3: 0.43
HBA: 9
HBD: 3
Rotatable Bonds: 4
TPSA: 122.39
cLogP: -0.27
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter82_pyridinium

Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.615

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O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1

MAR-TRE-85681e92-24
0.570

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OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.500

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O=c1[nH]c(Nc2cncnc2)nc2c1ncn2C1CC(O)C(CO)O1

MAR-TRE-85681e92-31
0.473

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Cc1cn(C2CC(O)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-15
0.464

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Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

MAR-TRE-fffca54f-27
0.429

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Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-22
0.429

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O=c1c(F)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-9
0.414

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O=c1c(I)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-7
0.402

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O=c1c(Br)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-4
0.398

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O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-5
0.398

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Nc1ncn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-58
0.392

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O=c1nc(Nc2cncnc2)ccn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-17
0.391

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O=c1nc(Nc2cncnc2)ncn1C1OC(CO)C(O)C1O

MAR-TRE-85681e92-14
0.367

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I

MAR-TRE-ebcc4ad6-6
0.366

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I

MAR-TRE-fffca54f-25
0.366

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Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-41
0.360

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F

MAR-TRE-3724962b-7
0.353

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-52
0.349

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Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)nc1N

MAR-TRE-3724962b-11
0.348

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Cn1ccn(-c2ccn(C3CC(O)C(CO)O3)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-19
0.347

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O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-51
0.346

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Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.344

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Cc1cn(C2CC(O)C(C)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-28
0.337

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OCC1CCC(n2cnc3c(Nc4cncnc4)ncnc32)O1

MAR-TRE-85681e92-54
0.337

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Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1

MAR-TRE-fffca54f-23
0.333

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Cn1ccn(-c2nc3c(ncn3C3CC(O)C(CO)O3)c(=O)[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-42
0.330

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O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1/C=C/Br

MAR-TRE-fffca54f-60
0.330

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O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1/C=C/Br

MAR-TRE-ebcc4ad6-18
0.330

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OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O

MAR-TRE-85681e92-16
0.326

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Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1

MAR-TRE-fffca54f-46
0.315

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-6
0.301

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Cc1cn(C2CCC(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-23
0.301

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Cn1ccn(-c2ncnc3c2ncn3C2CC(O)C(CO)O2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-4
0.286

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OC1C(CI)OC(n2cnc3c(Nc4cncnc4)ncnc32)C1O

MAR-TRE-85681e92-44
0.280

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Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-16
0.276

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Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O

MAR-TRE-fffca54f-57
0.276

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O=c1c(F)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-19
0.271

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-8
0.258

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O=c1c(I)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-18
0.258

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O=c1c(Br)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-13
0.258

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Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-37
0.256

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Nc1nc(=O)n(C2CSC(CO)O2)cc1F

MAR-TRE-ebcc4ad6-19
0.250

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Nc1nc(=O)n([C@H]2CS[C@H](CO)O2)cc1F

MAR-TRE-fffca54f-68
0.250

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Nc1ccn(C2CCC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-34
0.250

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CC1OC(n2c(NC3CCCCC3)ccnc2=O)C(Nc2cncnc2)C1O

MAK-UNK-f2409524-12
0.248

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-2
0.245

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-3
0.245

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1cncnc1

MAR-TRE-85681e92-21
0.245

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CC1OC(n2ccc(-n3ccn(C)c3=[Au+]Cl)nc2=O)CC1O

MAR-TRE-4f39ef4a-17
0.240

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Cc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-be9ff7d2-51
0.240

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CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O

MAR-TRE-85681e92-76
0.239

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O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1Cl

MAR-TRE-36bf7dba-77
0.236

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Cn1ccn(-c2ccn(C3CCC(CO)O3)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-47
0.235

View
Cc1cn(C2CC(F)C(COc3csc(CCl)n3)O2)c(=O)[nH]c1=O

MAR-TRE-36bf7dba-16
0.234

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.234

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O=C(Nc1ccc(F)c(F)c1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1

VOL-CHA-cc800c76-3
0.233

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OCC(O)C(O)C(O)C(O)CNc1cncnc1

MAR-TRE-85681e92-97
0.232

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O=c1cc(NC2CCCCC2)n(C2OCC(O)C2Nc2cncnc2)c(=O)[nH]1

MAK-UNK-f2409524-11
0.231

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.230

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Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1

MAN-UBA-b9580c3f-1
0.228

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CC(=O)N1CC(CNC(=O)c2cncnc2)OC2COCC21

MAR-TRE-c317dd82-33
0.228

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.226

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.225

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Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.225

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.224

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O=c1[nH]c(=O)n(C2CC(O)C(COc3csc(CCl)n3)O2)cc1F

MAR-TRE-36bf7dba-13
0.223

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.222

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O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1

MAR-TRE-e82e6c98-48
0.221

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NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-71
0.221

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.220

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.220

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2c[nH]nc2CCl)c1=O

MAR-TRE-423310b6-3
0.219

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Nc1ccn([C@H]2CS[C@H](CO)O2)c(=O)n1

MAR-TRE-fffca54f-84
0.217

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Nc1ccn(C2CSC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-23
0.217

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NS(=O)(=O)c1ccc(Nc2ccnc(Nc3cncnc3)n2)cc1

MAR-TRE-85681e92-100
0.216

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.214

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O=C(Nc1cncc(CO)c1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-6
0.214

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O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1

MAR-TRE-85681e92-22
0.214

View
Cn1ccn(-c2ccn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-3
0.214

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.214

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.212

View
CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.212

View
Cn1ccn(-c2ncn(C3OC(CO)C(O)C3O)c(=O)n2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-7
0.212

View
Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.212

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.211

View
O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-4
0.211

View
O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.210

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CC(O)C(O)c1cn(-c2cncnc2)c2nc(N)nc(=O)c-2n1

MAR-TRE-85681e92-25
0.210

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O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.210

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CCc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-c317dd82-50
0.210

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.209

View
CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.209

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.208

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O=c1c(F)cn(C2CCCO2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-48
0.208

View
Nc1cncc(NC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1

FRA-FAC-9ed5a63a-5
0.208

View
O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.208

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.207

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O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1

MAR-TRE-fffca54f-48
0.206

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O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.206

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:31:31 +0000