11669430
  -OEChem-02142315513D

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    0.3125    0.8743   -0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6353   -1.3359   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7766   -2.2054   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    0.3031   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.4932    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    0.1510   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    2.1662   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    3.6430   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.3323    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    0.1049   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -0.0524   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.4390    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -0.8435    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    0.8168   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005    0.1805    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0181   -0.1364   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -0.1353   -2.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924    0.0970    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7513   -0.0615   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC(=O)C2=CN=C(NC3=CC(=NC(C)=N3)N3CCNCC3)S2)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN7OS/c1-12-4-3-5-14(21)18(12)27-19(29)15-11-23-20(30-15)26-16-10-17(25-13(2)24-16)28-8-6-22-7-9-28/h3-5,10-11,22H,6-9H2,1-2H3,(H,27,29)(H,23,24,25,26)

> <INCHI_KEY>
DOBZFFWLHXORTB-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN7OS

> <MOLECULAR_WEIGHT>
443.95

> <EXACT_MASS>
443.1295072

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948808026672377

> <JCHEM_AVERAGE_POLARIZABILITY>
45.283763891181124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-6-methylphenyl)-2-{[2-methyl-6-(piperazin-1-yl)pyrimidin-4-yl]amino}-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.2980152726666665

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.183834944825769

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.995283630776338

> <JCHEM_PKA_STRONGEST_BASIC>
8.767675461626759

> <JCHEM_POLAR_SURFACE_AREA>
95.07000000000001

> <JCHEM_REFRACTIVITY>
121.48920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$