Mrv1652310211600222D          

 45 50  0  0  1  0            999 V2000
    3.4675   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -0.3708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2660   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9549    0.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4013    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8891   -0.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6457   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.9158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8145   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -1.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -2.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0895   -2.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0406   -3.4711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6970   -3.8405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3858   -3.3865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -2.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -4.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -4.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -2.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -2.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2536   -2.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9424   -2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8935   -3.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1559   -4.0098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4671   -3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -4.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -4.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 21 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
  6 42  1  1  0  0  0
  6 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12434

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

> <INCHI_KEY>
OMHUCGDTACNQEX-OSHKXICASA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.25834273877436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.106859708000001

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.08984615946298

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590477835538766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687362

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
153.71830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12434

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Steviolbioside

> <SYNONYMS>
STB

$$$$