Mrv1718005141818002D          

 47 52  0  0  0  0            999 V2000
   -5.5357    3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5357    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    1.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067    3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3920    0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -1.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    3.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6791    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -4.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1720   -3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -3.9390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9790   -3.3258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2761   -4.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4698   -2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -5.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -6.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -5.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 25 26  2  0  0  0  0
 22 24  1  0  0  0  0
 26 23  1  0  0  0  0
  3 29  1  0  0  0  0
 29 31  1  0  0  0  0
  2 28  1  0  0  0  0
 28 30  1  0  0  0  0
 25 27  1  0  0  0  0
 27 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6  5  1  0  0  0  0
 34 35  1  0  0  0  0
 35 45  1  1  0  0  0
 34 36  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  1  0  0  0
 38 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 42  1  6  0  0  0
 39 37  1  0  0  0  0
 35 39  1  0  0  0  0
 39 43  1  6  0  0  0
 45 44  1  0  0  0  0
 45 46  2  0  0  0  0
 40 47  1  0  0  0  0
 24 47  2  0  0  0  0
 47 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02107

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1CN2CCC3C=C(OC)C(OC)=CC3(O)C2CC1CC1NCCC2=C1C=C(OC)C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N2O11/c1-5-17-16-36-9-7-20-13-23(43-2)26(45-4)15-34(20,42)27(36)12-19(17)10-22-21-14-24(44-3)25(11-18(21)6-8-35-22)46-33-30(39)28(37)29(38)31(47-33)32(40)41/h11,13-15,17,19-20,22,27-31,33,35,37-39,42H,5-10,12,16H2,1-4H3,(H,40,41)/t17?,19?,20?,22?,27?,28-,29-,30+,31-,33?,34?/m0/s1

> <INCHI_KEY>
JYOOEMOMWSIXMM-WCXAQALSSA-N

> <FORMULA>
C34H48N2O11

> <MOLECULAR_WEIGHT>
660.761

> <EXACT_MASS>
660.325810374

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.29099814682118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[1-({3-ethyl-11a-hydroxy-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,7aH,11aH,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-2.825175541088302

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.191979899869782

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.759815431086276

> <JCHEM_PKA_STRONGEST_BASIC>
9.981050501172147

> <JCHEM_POLAR_SURFACE_AREA>
179.64000000000001

> <JCHEM_REFRACTIVITY>
171.73390000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[1-({3-ethyl-11a-hydroxy-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,7aH,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02107

> <NAME>
9-O-demethylemetine glucuronide

$$$$