734
  Mrv0541 02231214582D          

 30 34  0  0  0  0            999 V2000
    1.6500   -0.1193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -0.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    0.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    0.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    1.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2871

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O2/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/h5-6,14,16H,2-4,7-13H2,1H3

> <INCHI_KEY>
RAPZEAPATHNIPO-UHFFFAOYSA-N

> <FORMULA>
C23H27FN4O2

> <MOLECULAR_WEIGHT>
410.4845

> <EXACT_MASS>
410.211804333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27482568051404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763167358458391

> <JCHEM_POLAR_SURFACE_AREA>
61.940000000000005

> <JCHEM_REFRACTIVITY>
114.54920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
risperidone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2871

> <NAME>
Risperidone

> <CAS>
106266-06-2

> <SYNONYMS>
Belivon; Buspirone; Rispen; Risperdal; Risperdal Consta; Risperdal M-Tab; risperdone; Risperidal M-Tab; Risperidona; Risperidonum; Risperin; Rispolept; Rispolin; Sequinan; Spiron

> <TYPES>
Organic Compound; Amine; Organofluoride; Ester; Drug; Food Toxin; Antipsychotic Agent; Dopamine Antagonist; Serotonin Antagonist; Metabolite; Synthetic Compound

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