53358083
  -OEChem-12152015023D

 43 47  0     1  0  0  0  0  0999 V2000
    2.2096   -1.7752   -0.2782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455   -3.1942   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    1.2726   -0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    0.7498    0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -1.3069    0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775    1.0214   -0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   -0.2368    0.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -0.2050    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.6409    0.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0493   -0.3178    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -0.6410   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585    1.2745    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.2379   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    2.1065   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.0415    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.1342    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -1.1938   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -2.0072   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7029    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.2341    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    0.0427    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    1.2407   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062   -0.8298    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    2.5592   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372   -0.8240    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.4291    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -0.0188    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -1.3660    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -0.5518   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114   -1.6939   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894    1.3898   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    1.6373    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.3766   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    0.7333   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    2.5892   -1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    2.9283    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    1.7303    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    1.7314    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -1.8733    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306    1.6809   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    2.4634   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    3.1854   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    3.0924    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16330

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NNC=C1C1=CC2=C(S1)C(=O)NC(=N2)[C@@H]1CC2CCN1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1

> <INCHI_KEY>
XGVXKJKTISMIOW-ZDUSSCGKSA-N

> <FORMULA>
C17H19N5OS

> <MOLECULAR_WEIGHT>
341.43

> <EXACT_MASS>
341.131031426

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09505399613326602

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48128722138426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(3-methyl-1H-pyrazol-4-yl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.5331146050000002

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.45754545989428

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907294972359736

> <JCHEM_PKA_STRONGEST_BASIC>
6.080236066304328

> <JCHEM_POLAR_SURFACE_AREA>
73.38

> <JCHEM_REFRACTIVITY>
95.61229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$