Mrv1718009071811032D          

 30 30  0  0  0  0            999 V2000
    3.8242   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -2.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -2.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -3.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    2.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    3.5839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.4174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -2.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  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
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002798

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.FC1=CC=C(C=C1)C(=O)CN1CCC(CN2CC3=CC=CC=C3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN2O2.ClH.2H2O/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27;;;/h1-8,16H,9-15H2;1H;2*1H2

> <INCHI_KEY>
NZKANSJXJCILHS-UHFFFAOYSA-N

> <FORMULA>
C22H28ClFN2O4

> <MOLECULAR_WEIGHT>
438.92

> <EXACT_MASS>
438.1721633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49952933756947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-isoindol-1-one dihydrate hydrochloride

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.884796712333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.09496444319247

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.190337700653025

> <JCHEM_PKA_STRONGEST_BASIC>
6.445176811822137

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
103.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl}methyl)-3H-isoindol-1-one dihydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002798

> <NAME>
Roluperidone hydrochloride

> <DRUG_DRUGBANK_ID>
DB13080

> <DRUG_NAME>
Roluperidone

> <CAS_NUMBER>
1937215-88-7

> <UNII>
WFL7TF8DTP

$$$$