Mrv0541 08221314212D          

 50 55  0  0  0  0            999 V2000
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   -2.8615    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0037    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7108    2.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5571   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2371    2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7687   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7406   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0254    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1639   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4373    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2090    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
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  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000100

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12.OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O6.C19H24N2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,8-11H,7,12-15H2,1-2H3

> <INCHI_KEY>
SBDXQUVAAJKLDH-UHFFFAOYSA-N

> <FORMULA>
C42H40N2O6

> <MOLECULAR_WEIGHT>
668.7768

> <EXACT_MASS>
668.288637022

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998830113103412

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87642328356881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)dimethylamine; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
6.052028528999998

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.983657095548696

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3815778837809787

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3242605794078415

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
107.16979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000100

> <NAME>
Imipramine pamoate

> <DRUG_DRUGBANK_ID>
DB00458

> <DRUG_NAME>
Imipramine

> <CAS_NUMBER>
10075-24-8

> <UNII>
MC34P30298

$$$$