Mrv0541 08221314152D          

 30 31  0  0  0  0            999 V2000
   -2.4771   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -0.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20  9  2  0  0  0  0
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 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
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 22 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
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 26  2  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 23  2  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000643

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O2.ClH.H2O/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;1H;1H2

> <INCHI_KEY>
ZOMBFZRWMLIDPX-UHFFFAOYSA-N

> <FORMULA>
C24H33ClN2O3

> <MOLECULAR_WEIGHT>
432.983

> <EXACT_MASS>
432.217970639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6303600593680239

> <JCHEM_AVERAGE_POLARIZABILITY>
43.317908758139126

> <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 hydrate hydrochloride

> <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>
112.85079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000643

> <NAME>
Doxapram hydrochloride

> <DRUG_DRUGBANK_ID>
DB00561

> <DRUG_NAME>
Doxapram

> <CAS_NUMBER>
7081-53-0

> <UNII>
P5RU6UOQ5Y

$$$$