24963046
  -OEChem-10051721193D

 61 65  0     0  0  0  0  0  0999 V2000
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    4.0971   -0.4196    1.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0023    0.5580    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403    2.3734    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.9824   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4909    0.7416    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.1517   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858   -0.2812   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    1.4721   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1C1=CC2=C(C=C1)N=C(NCCN1CCOCC1)N=C2)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)

> <INCHI_KEY>
MNEXDVSJIUQQRH-UHFFFAOYSA-N

> <FORMULA>
C25H29N5O2

> <MOLECULAR_WEIGHT>
431.5301

> <EXACT_MASS>
431.232125197

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20448495699769334

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81894477057364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.077298406333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.702157282678012

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.09910997538331

> <JCHEM_PKA_STRONGEST_BASIC>
6.408967256069761

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
127.39759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$