16113377
  -OEChem-10051721113D

 63 66  0     1  0  0  0  0  0999 V2000
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    4.8914   -2.6462   -1.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6023    2.2253   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9037   -3.3365   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -4.2756   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5173   -3.9054   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCN(C1)C(=O)C1=CC=C(NC2=NC(C3=CN=C(C)N3C(C)C)=C(F)C=N2)C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

> <INCHI_KEY>
BACSZMCLZIDTIO-IBGZPJMESA-N

> <FORMULA>
C24H30FN7O

> <MOLECULAR_WEIGHT>
451.5397

> <EXACT_MASS>
451.249586822

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0367215786754187

> <JCHEM_AVERAGE_POLARIZABILITY>
50.13391167094162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.5307185673333343

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.756791700921312

> <JCHEM_PKA_STRONGEST_BASIC>
8.813251950068217

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
126.92969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$