Mrv0541 02231218022D          

 31 34  0  0  0  0            999 V2000
    1.6500   -4.7505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701    0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    1.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    4.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -3.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4318    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  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 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04946

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C=CC(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3

> <INCHI_KEY>
XMXHEBAFVSFQEX-UHFFFAOYSA-N

> <FORMULA>
C24H27FN2O4

> <MOLECULAR_WEIGHT>
426.4806

> <EXACT_MASS>
426.195485567

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9712146482911508

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50662445138503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.221352625333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.142179932899374

> <JCHEM_PKA_STRONGEST_BASIC>
8.528142627719268

> <JCHEM_POLAR_SURFACE_AREA>
64.80000000000001

> <JCHEM_REFRACTIVITY>
116.64550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04946

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iloperidone

> <SYNONYMS>
1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone; 4'-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone; Iloperidona; Iloperidone; Ilopéridone; Iloperidonum

> <PRODUCTS>
Fanapt; Iloperidone

> <INTERNATIONAL_BRANDS>
Fanapta; Fiapta; Zomaril

$$$$