447229
  -OEChem-10051720053D

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   -3.7018   -0.9128   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6717   -0.8973    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.9037   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CN(C)C2=CN=C3N=C(N)N=C(N)C3=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)

> <INCHI_KEY>
PUOZHLHNKHRTOW-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O3

> <MOLECULAR_WEIGHT>
370.4057

> <EXACT_MASS>
370.1753386

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011491772098810586

> <JCHEM_AVERAGE_POLARIZABILITY>
37.795090671409284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.507289488666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083320465149118

> <JCHEM_PKA_STRONGEST_BASIC>
3.0472776241074624

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
106.30749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$