Mrv1572004261603072D          

 31 35  0  0  0  0            999 V2000
    5.5096   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.1871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6345   -2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1479   -0.5035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6249   -2.5216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8791   -2.1547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8924   -3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -2.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2621   -1.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5512   -1.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297   -1.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1761   -2.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -3.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -3.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -1.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -3.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729   -0.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -2.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.8311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  6  0  0  0
 16  2  1  1  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  1  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 18 25  1  1  0  0  0
 26 15  1  0  0  0  0
 19 26  1  1  0  0  0
  9 27  1  6  0  0  0
 10 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM032568

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h3-4,9-13,20-21,25H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
DBCALXGMWSCZIP-ZZSGBMTBSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86099418527182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5R,8R,9R,10S,11S,12R)-4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.7239903233333327

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.145653775282998

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.079972895646508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.208380910538372

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
87.77699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,5R,8R,9R,10S,11S,12R)-4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A87

$$$$