Mrv1652312081619462D          

 52 57  0  0  0  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
    7.1857    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0436   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0436   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -0.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    0.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5429    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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 34 43  2  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 31 48  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001064

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2.OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O6.C17H20N4S.H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,11,19H,7-10H2,1-2H3;1H2

> <INCHI_KEY>
ZIMCQJVMPKQQPB-UHFFFAOYSA-N

> <FORMULA>
C40H38N4O7S

> <MOLECULAR_WEIGHT>
718.83

> <EXACT_MASS>
718.246120754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87642328356734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic 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 hydrate

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
6.052028528999998

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9836554695425326

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3815762424813327

> <JCHEM_PKA_STRONGEST_BASIC>
-6.324260579407842

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
107.16979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 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 pamoic acid hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001064

> <NAME>
Olanzapine pamoate

> <DRUG_DRUGBANK_ID>
DB00334

> <DRUG_NAME>
Olanzapine

> <CAS_NUMBER>
221373-18-8

> <UNII>
X7S6Q4MHCB

$$$$