Mrv1909 11252105452D          

 40 43  0  0  1  0            999 V2000
    0.0524   -2.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -2.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -2.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1957   -2.7550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9102   -2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -2.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -3.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -1.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -3.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    2.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    3.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    3.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    3.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    1.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 11  2  0  0  0  0
 21 20  1  0  0  0  0
 13 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  2  0  0  0  0
 38 32  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003205

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O2.C4H6O6/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;5-1(3(7)8)2(6)4(9)10/h5-6,14,16H,2-4,7-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

> <INCHI_KEY>
KSWIOGDSXUFKOC-LREBCSMRSA-N

> <FORMULA>
C27H33FN4O8

> <MOLECULAR_WEIGHT>
560.579

> <EXACT_MASS>
560.228242202

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9874658032372806

> <JCHEM_AVERAGE_POLARIZABILITY>
45.24347257890241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.6276210843333327

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763196631411724

> <JCHEM_POLAR_SURFACE_AREA>
61.940000000000005

> <JCHEM_REFRACTIVITY>
114.54920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one pentahydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003205

> <NAME>
Risperidone tartrate

> <DRUG_DRUGBANK_ID>
DB00734

> <DRUG_NAME>
Risperidone

> <CAS_NUMBER>
666179-92-6

> <UNII>
0S6B72E3LK

$$$$