434
  Mrv1909 03152119082D          

 34 38  0  0  0  0            999 V2000
   -2.4894    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    3.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    3.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    3.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -0.7757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3552   -2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -2.4153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7719   -2.0098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7744   -1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0651   -0.7756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4905   -0.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -3.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -3.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -3.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
 11  9  1  0  0  0  0
  4  5  1  0  0  0  0
  8 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 10  1  0  0  0  0
 22 19  1  1  0  0  0
 22 23  1  0  0  0  0
 10  9  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 26 28  1  1  0  0  0
  1  2  2  0  0  0  0
 24 29  1  1  0  0  0
 13 14  2  0  0  0  0
 27 30  1  6  0  0  0
  4  7  1  0  0  0  0
 25 31  1  6  0  0  0
 14 15  1  0  0  0  0
 19 32  1  0  0  0  0
  3  4  2  0  0  0  0
 29 33  2  0  0  0  0
 15 16  2  0  0  0  0
 29 34  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
DBMET03307

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(CCC(CC1)=C1C2=CC=CC=C2C=CC2=C1C=CC=C2)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO6/c1-28(26-24(31)22(29)23(30)25(34-26)27(32)33)14-12-18(13-15-28)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,22-26,29-31H,12-15H2,1H3/p+1/t22-,23-,24+,25-,26+/m0/s1

> <INCHI_KEY>
CQLKKFODLDAYGC-HEXNFIEUSA-O

> <FORMULA>
C27H30NO6

> <MOLECULAR_WEIGHT>
464.537

> <EXACT_MASS>
464.20676411

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001955737893489795

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90566690889864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidin-1-ium

> <JCHEM_LOGP>
-1.8731825808050782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.406414146710032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.372292491055526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7393543391375563

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
148.61730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-diethoxybenzoyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03307

> <NAME>
Cyproheptadine N-glucuronide

$$$$