89655386
  -OEChem-03012314563D

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    6.3300   -2.2341    0.5528 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9641    0.4527   -0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5663    0.9968   -0.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353    1.1715   -1.5109 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723   -0.5066   -1.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    0.1739    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    0.9094    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.7078    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    2.1527    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -0.0520   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.9599    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.6768    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.0752   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    2.9497    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -1.0493    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -0.7857    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.7394   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.1951   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -0.7227   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102   -0.1785   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -2.1878    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.0119   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    0.4241   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -1.4114    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5964   -0.2064   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344   -2.0417    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    1.5996   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840   -1.4392    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8126    1.1228    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -1.5397   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    2.3534    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    3.8345    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    3.2976    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    1.4296   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -2.7049   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -3.0036    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -1.8950    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3312    2.5538   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17568

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC(=O)C2=CSC3=C(N)N=CN=C23)C2=CC=NC(NC3=CC=CC(Cl)=C3F)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)

> <INCHI_KEY>
KVCQTKNUUQOELD-UHFFFAOYSA-N

> <FORMULA>
C23H16ClFN6OS

> <MOLECULAR_WEIGHT>
478.93

> <EXACT_MASS>
478.0778862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9994999957857902

> <JCHEM_AVERAGE_POLARIZABILITY>
47.835866374136586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_LOGP>
5.235382596666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.929737284655864

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.109149742301472

> <JCHEM_PKA_STRONGEST_BASIC>
4.692504515512336

> <JCHEM_POLAR_SURFACE_AREA>
105.82000000000001

> <JCHEM_REFRACTIVITY>
129.39319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$