Mrv1718002211813312D          

 39 42  0  0  0  0            999 V2000
    3.0974   -3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -2.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    2.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9905    2.9980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0186    1.9505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5953    2.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3837    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    1.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0974   -2.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    3.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    3.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    1.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    3.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    1.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    3.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    3.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350    1.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    2.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    0.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26  1  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 31 24  2  0  0  0  0
 32 24  1  0  0  0  0
 33 17  1  0  0  0  0
 25 33  1  0  0  0  0
 23 34  1  0  0  0  0
 25 34  1  0  0  0  0
 20 35  1  1  0  0  0
 21 36  1  6  0  0  0
 22 37  1  6  0  0  0
 23 38  1  1  0  0  0
 25 39  1  1  0  0  0
 26  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01956

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
XJHAOJJEVSPMBA-QMDPOKHVSA-N

> <FORMULA>
C24H30N2O7

> <MOLECULAR_WEIGHT>
458.5042

> <EXACT_MASS>
458.205301324

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.99165682910817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.8277329960113716

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.219323916481013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9970167993496215

> <JCHEM_PKA_STRONGEST_BASIC>
10.015968325357605

> <JCHEM_POLAR_SURFACE_AREA>
131.72

> <JCHEM_REFRACTIVITY>
119.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01956

> <NAME>
2-hydroxydesipramine glucuronide

> <UNII>
QRM5GK6JXU

$$$$