10156
  -OEChem-10091918073D

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    0.3295   -1.3718   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2693    0.5050   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(OC)=C2C(CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
PRGILOMAMBLWNG-UHFFFAOYSA-N

> <FORMULA>
C21H23NO6

> <MOLECULAR_WEIGHT>
385.416

> <EXACT_MASS>
385.152537465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15870170149402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{14-hydroxy-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}acetamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.3491611809999997

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.138486913796614

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.526461463208085

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1577773807922767

> <JCHEM_POLAR_SURFACE_AREA>
94.09000000000002

> <JCHEM_REFRACTIVITY>
106.6244

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$