1184
  Mrv0541 02231215182D          

 30 34  0  0  0  0            999 V2000
    1.6500   -3.7973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -3.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702    1.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    1.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1119    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
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  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 20  1  0  0  0  0
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 22 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01184

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)

> <INCHI_KEY>
FGXWKSZFVQUSTL-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN5O2

> <MOLECULAR_WEIGHT>
425.911

> <EXACT_MASS>
425.161852744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5164746559175315

> <JCHEM_AVERAGE_POLARIZABILITY>
45.6114064047825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.900103093

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.142072329278523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.524702280602332

> <JCHEM_PKA_STRONGEST_BASIC>
7.0286370818592845

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
119.37370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01184

> <SECONDARY_ACCESSION_NUMBERS>
APRD00418

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Domperidone

> <SYNONYMS>
1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one; 5-chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone; 5-chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one; 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one; Domperidona; Domperidone; Domperidonum

> <PRODUCTS>
Apo-domperidone; Ava-domperidone; Bio-domperidone; Dom-domperidone; Domperidone; Domperidone-10; Ftp-domperidone Maleate; Ipg-domperidone; Jamp Domperidone Tablets; Jamp-domperidone; Mar-domperidone; Motilidone; Motilium Tab 10mg; Mylan-domperidone; Nu-domperidone 10 Mg Tablets; PMS-domperidone; Priva-domperidone; Prz-domperidone; Taro-domperidone; Teva-domperidone

> <INTERNATIONAL_BRANDS>
Euciton; Moperidona; Motilium; Nauzelin

> <SALTS>
Domperidone maleate

$$$$