Mrv1718005141818042D          

 46 51  0  0  0  0            999 V2000
   -5.3571    5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    4.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    5.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    3.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5005    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.3424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5876   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.3424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3186   -1.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6041   -2.7549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3789   -0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -2.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -2.3423    0.0000 O   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
  5  6  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 22  1  0  0  0  0
 25 21  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 28  1  0  0  0  0
  3 27  1  0  0  0  0
  2 26  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  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
 35 45  1  1  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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 40 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02106

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1CN2CCC3=C(C=C(OC)C(OC)=C3)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/C34H46N2O10/c1-5-17-16-36-9-7-19-12-25(42-2)26(43-3)15-22(19)24(36)11-20(17)10-23-21-14-27(44-4)28(13-18(21)6-8-35-23)45-34-31(39)29(37)30(38)32(46-34)33(40)41/h12-15,17,20,23-24,29-32,34-35,37-39H,5-11,16H2,1-4H3,(H,40,41)/t17?,20?,23?,24?,29-,30-,31+,32-,34?/m0/s1

> <INCHI_KEY>
PWMGVSKSQUOFFZ-LOTAQAIKSA-N

> <FORMULA>
C34H46N2O10

> <MOLECULAR_WEIGHT>
642.746

> <EXACT_MASS>
642.315245689

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.12250249842387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,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>
2.52

> <JCHEM_LOGP>
-0.4010800947042516

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.217082352375346

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.759815140338019

> <JCHEM_PKA_STRONGEST_BASIC>
9.21228173105971

> <JCHEM_POLAR_SURFACE_AREA>
159.41000000000003

> <JCHEM_REFRACTIVITY>
167.28020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,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>
DBMET02106

> <NAME>
Cephaeline 6'-O-glucuronide

$$$$