Molecule Details

MAR-TRE-85681e92-16 View Submission
OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O
Molecular Properties
SMILES:
OCC1OC(n2ccc(Nc3cncnc3)nc2=S)C(O)C1O
MW: 337.08
Fraction sp3: 0.38
HBA: 10
HBD: 4
Rotatable Bonds: 4
TPSA: 125.55
cLogP: -0.24
Covalent Warhead: ✗
Covalent Fragment: ✗

Thiocarbonyl group

Filter82_pyridinium

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

MAR-TRE-85681e92-17
0.716

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

MAR-TRE-85681e92-14
0.519

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

MAR-TRE-85681e92-24
0.494

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

MAR-TRE-85681e92-32
0.481

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

MAR-TRE-85681e92-21
0.450

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

MAR-TRE-fffca54f-36
0.411

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

MAR-TRE-85681e92-6
0.386

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

MAR-TRE-fffca54f-53
0.384

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

MAR-TRE-4f39ef4a-3
0.368

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

MAR-TRE-85681e92-2
0.365

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

MAR-TRE-85681e92-3
0.365

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

MAR-TRE-85681e92-8
0.365

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

MAR-TRE-fffca54f-24
0.355

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

MAR-TRE-85681e92-44
0.341

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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-1
0.333

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Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-50
0.326

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1O

MAR-TRE-fffca54f-22
0.321

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

MAR-TRE-85681e92-31
0.320

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

MAR-TRE-fffca54f-11
0.310

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O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
0.310

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Cn1ccn(-c2nc(Cl)nc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-77
0.306

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

MAR-TRE-4f39ef4a-7
0.304

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OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.295

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O=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-28
0.286

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N=c1ccn2c(n1)OC1C(O)C(CO)OC12

MAR-TRE-ebcc4ad6-10
0.286

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.282

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.282

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.282

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Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-85
0.273

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

MAR-TRE-423310b6-3
0.271

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O=c1c(F)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-2
0.268

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O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-4
0.268

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O=c1c(Br)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-5
0.265

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OCC1CCC(n2cnc3c(Nc4cncnc4)ncnc32)O1

MAR-TRE-85681e92-54
0.260

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

MAR-TRE-fffca54f-15
0.253

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

MAR-TRE-ebcc4ad6-16
0.250

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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
0.250

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.247

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

MAR-TRE-85681e92-5
0.245

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

MAR-TRE-85681e92-15
0.245

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

MAR-TRE-85681e92-100
0.244

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

MAN-UBA-b9580c3f-1
0.244

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Cn1ccn(-c2ncnc3c2nc(Br)n3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-81
0.243

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CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N/O)[nH]c2=O)[C@H](O)[C@@H]1O

MAT-POS-932d1078-7
0.242

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

MAK-UNK-f2409524-12
0.238

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

MAR-TRE-85681e92-7
0.234

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

MAR-TRE-4f39ef4a-19
0.232

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.232

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

MAR-TRE-85681e92-9
0.232

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

MAR-TRE-85681e92-4
0.232

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

MAR-TRE-85681e92-92
0.230

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

MAR-TRE-85681e92-11
0.227

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O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.227

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

MAR-TRE-85681e92-57
0.227

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

MAR-TRE-fffca54f-51
0.226

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O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1

MAR-TRE-be9ff7d2-89
0.226

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

MAR-TRE-4f39ef4a-47
0.224

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

MAR-TRE-ebcc4ad6-34
0.224

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

MAR-TRE-85681e92-91
0.224

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

MAR-TRE-85681e92-23
0.223

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

MAK-UNK-f2409524-11
0.221

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O=c1[nH]cc(NC(=S)NC2OC(CO)C(O)C(O)C2O)c(=O)[nH]1

MAR-TRE-3724962b-14
0.221

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

MAR-TRE-85681e92-73
0.221

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

MAR-TRE-85681e92-97
0.218

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O=C(NCCC1OCC(c2cncnc2)C(O)C1O)NC1CCCCC1

MAK-UNK-f2409524-4
0.218

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N#Cc1ccc(C2C(CC(=N)N)OC(n3cnc4cncnc43)C2O)cn1

MAK-UNK-9955b1f3-7
0.217

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NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.217

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Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O

MAR-UCB-195bc32d-51
0.216

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.216

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O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.216

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CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.216

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

MAR-TRE-85681e92-88
0.215

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

MAR-TRE-85681e92-28
0.215

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.214

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

MAR-TRE-85681e92-74
0.212

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.212

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

MAR-TRE-3724962b-7
0.211

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.210

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CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1

MAR-TRE-c317dd82-83
0.210

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O=C(CNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-8
0.210

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.210

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.209

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O=C(NCC(CO)Cc1ccc(Cl)cc1)c1cncnc1

MAR-TRE-92684b97-88
0.209

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

MAR-TRE-85681e92-13
0.208

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

MAR-TRE-85681e92-18
0.208

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

MAR-TRE-85681e92-19
0.208

View
O=C(O)C(Nc1cncnc1)c1ccc(O)cc1

MAR-TRE-85681e92-39
0.207

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COC1C=CC(CNc2cncnc2)(OC)O1

MAR-TRE-85681e92-90
0.207

View
O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.207

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OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O

MAR-TRE-fffca54f-47
0.207

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.205

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.205

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.205

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.205

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.205

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O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1

MAR-TRE-85681e92-34
0.205

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.205

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.204

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.203

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Discussion:

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