Mrv1718007041816292D          

 32 35  0  0  0  0            999 V2000
   -3.5783   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990   -2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -3.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    2.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.8539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    1.6790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194   -2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
 30  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  1  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
 21 16  1  0  0  0  0
  8 10  2  0  0  0  0
 19 22  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 12 13  1  0  0  0  0
 23 28  1  0  0  0  0
  3  6  2  0  0  0  0
 24 29  1  0  0  0  0
 13 14  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02124

> <DATABASE_NAME>
drugbank

> <SMILES>
OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H29Cl2N3O3/c25-20-4-3-5-21(24(20)26)28-13-11-27(12-14-28)10-1-2-15-32-19-8-6-18-7-9-23(31)29(17-30)22(18)16-19/h3-6,8,16,30H,1-2,7,9-15,17H2

> <INCHI_KEY>
RDYWTOWUSVAZGN-UHFFFAOYSA-N

> <FORMULA>
C24H29Cl2N3O3

> <MOLECULAR_WEIGHT>
478.41

> <EXACT_MASS>
477.1585972

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.88336333758211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.185308658333332

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.862982308133436

> <JCHEM_PKA_STRONGEST_BASIC>
7.460079639483129

> <JCHEM_POLAR_SURFACE_AREA>
56.25

> <JCHEM_REFRACTIVITY>
128.5541

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1-(hydroxymethyl)-3,4-dihydroquinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02124

> <NAME>
N-hydroxymethyl-aripiprazole

> <UNII>
W9C3Q6D4HE

$$$$