Mrv1909 09181922142D          

 40 44  0  0  0  0            999 V2000
    1.8056    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    0.5422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5295   -0.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1083    1.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7411   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5014    1.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    1.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -1.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -1.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -0.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -1.0664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  4  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  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
 24 23  1  0  0  0  0
 22 25  1  0  0  0  0
 26 15  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 32 24  2  0  0  0  0
 33 24  1  0  0  0  0
 34 16  1  0  0  0  0
 25 34  1  0  0  0  0
 35 23  1  0  0  0  0
 25 35  1  0  0  0  0
 20 36  1  1  0  0  0
 21 37  1  6  0  0  0
 22 38  1  1  0  0  0
 39 23  1  0  0  0  0
 25 40  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02792

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC2=CN=C3C(CCC4=CC(Cl)=CC=C4C3=C3CCNCC3)=C2)OC([H])(C(O)=O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(11-28-19(14)18(17)12-5-7-27-8-6-12)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h3-4,9-11,20-23,25,27,29-31H,1-2,5-8H2,(H,32,33)/t20-,21-,22-,23?,25+/m0/s1

> <INCHI_KEY>
XLMRWMPRWQUMIJ-STFXQITJSA-N

> <FORMULA>
C25H27ClN2O7

> <MOLECULAR_WEIGHT>
502.95

> <EXACT_MASS>
502.1506789

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.04093990961566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
-0.7552840891593748

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218032066791988

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.656751460991635

> <JCHEM_PKA_STRONGEST_BASIC>
9.727710014515782

> <JCHEM_POLAR_SURFACE_AREA>
141.37

> <JCHEM_REFRACTIVITY>
135.0315

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02792

> <NAME>
3-hydroxydesloratadine glucuronide

$$$$