5740
  -OEChem-10051720033D

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   -4.6715   -0.5243   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.2831    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -1.6384    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    0.7421    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.4377    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.4359    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.1285   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.8934    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    2.7403    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.4569    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744    2.4380   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643   -1.5825   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.4858   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033   -0.6496   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    3.0599   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3458   -1.1166   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344   -0.5212   -2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    1.7971    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -2.5978    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0838    2.1497    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3861   -2.0988    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2508   -0.5805   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
ZJESXGUODSBHSK-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O3S

> <MOLECULAR_WEIGHT>
422.5

> <EXACT_MASS>
422.14126128

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010064735574758472

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54927545095033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.855404374333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.01268508751296

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.628309647742324

> <JCHEM_PKA_STRONGEST_BASIC>
4.637688116310925

> <JCHEM_POLAR_SURFACE_AREA>
89.39000000000001

> <JCHEM_REFRACTIVITY>
116.13929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$