Mrv1902 04121920452D          

 34 38  0  0  0  0            999 V2000
    0.8063   -0.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -2.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -2.5284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -3.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -3.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -4.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -4.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -3.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -5.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -4.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -3.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -4.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -5.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9  8  1  0  0  0  0
 11 13  1  0  0  0  0
  3 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02401

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2N(C2OC(C(O)C(O)C2O)C(O)=O)C2=C1C=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O6S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(22(13)34-12)21-18(30)16(28)17(29)19(33-21)23(31)32/h3-6,11,16-19,21,28-30H,7-10H2,1-2H3,(H,31,32)

> <INCHI_KEY>
GAMKTHIOQWRUNL-UHFFFAOYSA-N

> <FORMULA>
C23H28N4O6S

> <MOLECULAR_WEIGHT>
488.56

> <EXACT_MASS>
488.172955812

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.434401185403075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-yl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-1.1873688220672005

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46591348134865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1512445024495035

> <JCHEM_PKA_STRONGEST_BASIC>
7.227612958155488

> <JCHEM_POLAR_SURFACE_AREA>
129.3

> <JCHEM_REFRACTIVITY>
126.29989999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-yl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02401

> <NAME>
Olanzapine 10-N-glucuronide

> <UNII>
A432W914YR

$$$$