126495573
  -OEChem-05201910583D

 54 58  0     0  0  0  0  0  0999 V2000
    5.0754   -0.5146    0.2603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    4.6406    0.3001 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.9075   -1.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -1.8750    0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133    2.1190    0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -3.1427    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -3.4527    0.0862 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.4210    0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -3.5497    0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -0.7287    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.1157    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    0.1757   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    1.3452   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.2878    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.7684    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -3.0559    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -3.8595    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -2.7628    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.5865    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -0.8199    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -1.5492    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.8882    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.6303    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -2.9377    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    1.7603   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    2.2125    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.5171    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.7773   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    3.5341    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    3.6641    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    1.2758   -2.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178   -1.2180    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626   -0.4082   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    0.5641   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.4995    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518   -0.5108    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    0.9811   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895    1.9062    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9555    0.9214    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    2.0052   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    2.5034    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.8031    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -4.9378   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -4.4551    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -3.5712    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    2.5933    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    2.1699   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    2.9432   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    2.4275    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    2.8836   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    4.2226    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    0.4734   -3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    1.4059   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    2.1973   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 30  1  0  0  0  0
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  4  6  1  0  0  0  0
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  8 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15191

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(F)=CC=C1C1=C(C)SC2=CN=C(NC3=CN(N=C3)C3CCNCC3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)

> <INCHI_KEY>
AVIOBQFPAGEICQ-UHFFFAOYSA-N

> <FORMULA>
C22H23FN6OS

> <MOLECULAR_WEIGHT>
438.53

> <EXACT_MASS>
438.163808722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.44702943975685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]-1-(piperidin-4-yl)-1H-pyrazol-4-amine

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.256784392279274

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.654823758723103

> <JCHEM_PKA_STRONGEST_BASIC>
9.889870273554495

> <JCHEM_POLAR_SURFACE_AREA>
76.89

> <JCHEM_REFRACTIVITY>
130.05449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$