447077
  -OEChem-10051719583D

 45 48  0     0  0  0  0  0  0999 V2000
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   -3.9008    1.1918   -2.4863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    2.9678    0.1847 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    2.0656    0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    0.8292    0.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.5255    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.8534   -0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -2.7175   -0.9463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -0.0623    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3758    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.3695   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.0417    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.1919   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    0.0879    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.8566    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -2.5242   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.6919   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -0.3318    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875    0.6506   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -1.0186   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -0.1907    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751    0.7915   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    0.3710   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.3695   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152   -1.5762    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    1.1964    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -0.7496    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    0.6367    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    3.1576   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -2.0012   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    2.1759    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.4491    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    2.7309    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6488   -2.7978   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179   -0.5127    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6801    1.2271   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163    0.4810   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.8239   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -2.6550    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   -1.1853    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    1.2648    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.6759   -2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2226   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    2.7350   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 26  1  0  0  0  0
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 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=CC=CC(NC2=NC=C3C=C(C(=O)N(C)C3=N2)C2=C(Cl)C=CC=C2Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)

> <INCHI_KEY>
VAARYSWULJUGST-UHFFFAOYSA-N

> <FORMULA>
C21H16Cl2N4OS

> <MOLECULAR_WEIGHT>
443.349

> <EXACT_MASS>
442.042187258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.489260137008245e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
45.05154772222963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.755261664

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.989283186216058

> <JCHEM_PKA_STRONGEST_BASIC>
0.83223110112816

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
120.62569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$