Molecule Details

MAR-TRE-85681e92-3 View Submission
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1
Molecular Properties
SMILES:
O=c1c(I)cn(C2OC(CO)C(O)C2O)c(=O)n1-c1cncnc1
MW: 447.99
Fraction sp3: 0.38
HBA: 10
HBD: 3
Rotatable Bonds: 3
TPSA: 139.7
cLogP: -1.99
Covalent Warhead: ✗
Covalent Fragment: ✗

iodine

Filter9_metal

Filter82_pyridinium

aryl iodide

unacceptable atoms

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

MAR-TRE-85681e92-6
0.691

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

MAR-TRE-85681e92-2
0.681

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

MAR-TRE-85681e92-8
0.681

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

MAR-TRE-85681e92-7
0.611

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

MAR-TRE-85681e92-18
0.568

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

MAR-TRE-423310b6-4
0.557

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

MAR-TRE-85681e92-21
0.547

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

MAR-TRE-85681e92-5
0.444

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

MAR-TRE-85681e92-9
0.427

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

MAR-TRE-85681e92-15
0.427

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

MAR-TRE-85681e92-4
0.427

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

MAR-TRE-423310b6-3
0.419

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

MAR-TRE-423310b6-2
0.414

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

MAR-TRE-423310b6-5
0.409

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

MAR-TRE-85681e92-23
0.402

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

MAR-TRE-85681e92-11
0.400

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

MAR-TRE-85681e92-13
0.398

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

MAR-TRE-85681e92-19
0.398

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

MAR-TRE-85681e92-14
0.393

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

MAR-TRE-85681e92-17
0.386

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

MAR-TRE-85681e92-32
0.379

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

MAR-TRE-85681e92-28
0.378

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

MAR-TRE-85681e92-48
0.375

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

MAR-TRE-85681e92-16
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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O=c1n(C2OC(CO)C(O)C2O)ccc(=S)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-1
0.348

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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
0.347

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

MAR-TRE-ebcc4ad6-4
0.341

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

MAR-TRE-fffca54f-11
0.341

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

MAR-TRE-fffca54f-36
0.338

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

MAR-TRE-4f39ef4a-3
0.308

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cncnc1

MAK-UNK-9e4a73aa-15
0.307

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

MAR-TRE-4f39ef4a-7
0.290

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

KEI-TRE-fa9ada3e-17
0.282

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

MAR-TRE-fffca54f-25
0.277

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

MAR-TRE-ebcc4ad6-6
0.277

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

MAR-TRE-ebcc4ad6-16
0.265

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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
0.265

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

MAR-TRE-4f39ef4a-85
0.260

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

MAR-TRE-85681e92-44
0.258

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

MAR-TRE-ebcc4ad6-28
0.256

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

MAR-TRE-85681e92-24
0.255

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Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-96
0.253

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

MAR-TRE-85681e92-50
0.245

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O=c1[nH]c2[nH]cnc2c(=O)n1-c1cncnc1

MAR-TRE-85681e92-30
0.244

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

MAR-TRE-4f39ef4a-77
0.243

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

MAR-TRE-ebcc4ad6-10
0.241

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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
0.229

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

MAR-TRE-fffca54f-15
0.226

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.225

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.221

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

MAR-TRE-ebcc4ad6-18
0.220

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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
0.220

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

MAR-TRE-85681e92-31
0.219

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

MAR-TRE-4f39ef4a-81
0.219

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O=c1c(F)cn(C2CCCO2)c(=O)n1-c1c[nH]nc1CCl

MAR-TRE-423310b6-34
0.216

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.213

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.212

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

MAR-TRE-ebcc4ad6-22
0.209

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

MAR-TRE-fffca54f-27
0.209

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

MAR-TRE-fffca54f-58
0.209

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-23
0.208

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-2
0.208

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-26
0.208

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-25
0.208

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-24
0.208

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-27
0.208

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-22
0.208

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O=c1c2cc(F)c(Cl)cc2n(-c2ccccn2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-17
0.208

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.208

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.208

View
O=c1c2cc(F)c(Cl)cc2n(-c2cccnc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-18
0.207

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O=c1c2cc(Cl)c(F)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-12
0.206

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OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.206

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O=c1[nH]c(=O)n(C2OC(COc3csc(CCl)n3)C(O)C2O)cc1F

MAR-TRE-36bf7dba-61
0.206

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O=C1NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-87
0.205

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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
0.205

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

MAR-TRE-3724962b-11
0.204

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

MAR-UCB-195bc32d-51
0.204

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1

MAR-TRE-799db12b-72
0.204

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.203

View
O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.202

View
Cc1cncc(-n2c(=O)c3cc(F)c(Cl)cc3n(-c3ccccc3)c2=O)c1

MAK-UNK-9e4a73aa-29
0.202

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

MAR-TRE-4f39ef4a-47
0.200

View
C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-37
0.200

View
Cc1c(F)c(Cl)cc2c1c(=O)n(-c1cccnc1)c(=O)n2-c1ccccc1

MAK-UNK-9e4a73aa-35
0.198

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O=c1c2ccc(Br)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-1
0.198

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O=c1c2ccccc2n(-c2ccccc2)c(=O)n1-c1cccnc1

RAI-NOV-c18e0037-4
0.198

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CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.198

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

MAR-TRE-3724962b-7
0.198

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

MAR-TRE-fffca54f-51
0.198

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

MAR-TRE-4f39ef4a-19
0.196

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OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12

MAR-TRE-ebcc4ad6-3
0.196

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccncc2)c(=O)n1-c1cccnc1

MAK-UNK-9e4a73aa-19
0.196

View
OCC1=C[C@@H](O)[C@H]2C=CO[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12

MAR-TRE-fffca54f-10
0.196

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

MAR-TRE-3724962b-14
0.196

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

MAR-TRE-85681e92-78
0.196

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Discussion:

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