6914626
  -OEChem-10051720543D

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    5.3147    0.3124    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC2=C(C=C1)C1=CC=CC=C1N2CCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)

> <INCHI_KEY>
MLSVRCGEBXIIQO-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O

> <MOLECULAR_WEIGHT>
375.4668

> <EXACT_MASS>
375.205910447

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9828865927542596

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1813349425296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.498558647666668

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.179065389248905

> <JCHEM_PKA_STRONGEST_BASIC>
7.76383406276882

> <JCHEM_POLAR_SURFACE_AREA>
91.98

> <JCHEM_REFRACTIVITY>
114.95700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$