448408
  -OEChem-03271816033D

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    4.2350    0.6216    2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0246   -0.7331   -2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3664    4.0128    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IXDQOBDHBWEZOH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[H]N([H])C1=NC(=O)C2=NN(N([H])C2=N1)C1=CC=CC(=C1)C(=O)N([H])CC1=CC=CC=C1SC1=CC=CC=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N7O3S/c26-25-28-22-21(24(35)29-25)30-32(31-22)18-9-5-8-15(12-18)23(34)27-13-16-6-1-3-10-19(16)36-20-11-4-2-7-17(20)14-33/h1-12,33H,13-14H2,(H,27,34)(H3,26,28,29,31,35)

> <INCHI_KEY>
IXDQOBDHBWEZOH-UHFFFAOYSA-N

> <FORMULA>
C25H21N7O3S

> <MOLECULAR_WEIGHT>
499.544

> <EXACT_MASS>
499.142658263

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.92139774934253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-amino-7-oxo-2H,3H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.7528370616666669

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.47187485666728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.623568981055413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0770847096761162

> <JCHEM_POLAR_SURFACE_AREA>
144.77

> <JCHEM_REFRACTIVITY>
149.46029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-amino-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(2-{[2-(hydroxymethyl)phenyl]sulfanyl}phenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$