Mrv1718009301815182D          

 27 31  0  0  0  0            999 V2000
   -1.4761   -0.4616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1907   -0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1907    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -0.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9136   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    0.7660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3640   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6493    0.7660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0560   -0.4616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6493   -0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7707   -0.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -1.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    1.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0  0  0  0
 12 10  1  0  0  0  0
  1 12  1  0  0  0  0
 14 12  1  0  0  0  0
 12 16  1  1  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5 13  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  6  0  0  0
  9 15  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 11  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  2 17  1  1  0  0  0
  1 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 14 19  1  1  0  0  0
 22  8  2  0  0  0  0
  7 23  1  6  0  0  0
 13 24  1  1  0  0  0
 10 25  1  6  0  0  0
  1 26  1  6  0  0  0
 25 26  1  0  0  0  0
  4 10  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07814

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
IXORZMNAPKEEDV-OBDJNFEBSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915735953391426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.06512209173422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163467082979854

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049344149234976

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.4155

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gibberellic acid

> <SYNONYMS>
(+)-gibberellic acid; GA3; Gibberellic acid GA3; Gibberellin; Gibberellin 3; Gibberellin A3

$$$$