Mrv1652302241718332D          

 32 34  0  0  1  0            999 V2000
    2.4421   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.6779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    0.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    2.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6389   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9245    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  1  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002314

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4S.C4H6O6/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;5-1(3(7)8)2(6)4(9)10/h3-6,11,19H,7-10H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

> <INCHI_KEY>
NFEUHAIRXOEOTJ-LREBCSMRSA-N

> <FORMULA>
C21H26N4O6S

> <MOLECULAR_WEIGHT>
462.52

> <EXACT_MASS>
462.157305747

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
35.377268422718686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; 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-hexaene

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3884950820000004

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.174461666971585

> <JCHEM_PKA_STRONGEST_BASIC>
7.242439863106315

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
93.87370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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-hexaene; L(+)-tartaric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002314

> <NAME>
Olanzapine tartrate

> <DRUG_DRUGBANK_ID>
DB00334

> <DRUG_NAME>
Olanzapine

> <CAS_NUMBER>
491828-16-1

> <UNII>
0KNI3MFH5F

$$$$