10297982
  -OEChem-10051722413D

 52 55  0     0  0  0  0  0  0999 V2000
    2.7433    1.3683   -2.3999 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249    1.4872    2.3489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597    0.3772    0.3777 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -4.0335    2.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -4.7782   -1.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    4.0643   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    1.7339   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -2.9497   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -0.6523   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -1.4443    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.9201    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    0.6318    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.1582    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -3.2865   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.0194    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -1.6168    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    2.2875    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    1.4346   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    3.0686   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -3.1630    1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.7070   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    0.0559   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    3.2984   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    0.0391    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005    0.1897   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    1.2599   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.3208    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -0.0041   -2.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2697    0.1728    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    0.2482    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    0.9695   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    1.0304    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.8548   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -2.6151   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -3.6741    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    2.5045    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007   -2.1440    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317   -3.4470    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -5.4492   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.9872   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    4.3262   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -0.0183    2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    0.2505   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    0.8553   -2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -0.9301   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    0.0137   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2871    0.8327   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    0.9407    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376    0.6285   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -3.9362    3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -4.5271   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12140

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(F)=CC=C1C1=C2C=CC(=O)N(C2=NC(NC(CO)CO)=N1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)

> <INCHI_KEY>
ORVNHOYNEHYKJG-UHFFFAOYSA-N

> <FORMULA>
C23H19F3N4O3

> <MOLECULAR_WEIGHT>
456.425

> <EXACT_MASS>
456.140924977

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.31354937137588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.595844110333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992112106128413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.383870871467522

> <JCHEM_PKA_STRONGEST_BASIC>
1.7417045170046488

> <JCHEM_POLAR_SURFACE_AREA>
98.58000000000001

> <JCHEM_REFRACTIVITY>
117.99969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2,6-difluorophenyl)-2-[(1,3-dihydroxypropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$