561
  Mrv0541 02231214462D          

 28 31  0  0  1  0            999 V2000
    3.0614    1.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -2.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164   -1.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5369   -1.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00561

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3

> <INCHI_KEY>
XFDJYSQDBULQSI-UHFFFAOYSA-N

> <FORMULA>
C24H30N2O2

> <MOLECULAR_WEIGHT>
378.5072

> <EXACT_MASS>
378.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6303600593680238

> <JCHEM_AVERAGE_POLARIZABILITY>
43.024866513065895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.2305922049999993

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.231809795494959

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
112.85080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00561

> <SECONDARY_ACCESSION_NUMBERS>
APRD00935

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Doxapram

> <SYNONYMS>
(±)-doxapram; 1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone; Doxapram; Doxapramum

> <PRODUCTS>
Dopram; Dopram Inj 20mg/ml; Dopram Injectable Liq 20mg/ml; Doxapram Hydrochloride

> <INTERNATIONAL_BRANDS>
Caropram; Dai Er Song; Jia Su Lun; Stimulex; Ze Lun

> <SALTS>
Doxapram hydrochloride

$$$$