Mrv1909 02092016532D          

 27 31  0  0  0  0            999 V2000
   -1.4522   -0.3856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1670    0.0267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1670    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9375   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3877   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.0267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6731    0.8421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0322   -0.3856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6731    0.0267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7468   -0.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    1.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    0.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -0.1867    0.0000 H   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  1  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
 15  9  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
  7  8  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
 13 23  1  1  0  0  0
 10 24  1  6  0  0  0
  1 25  1  6  0  0  0
 26 25  2  0  0  0  0
 25 24  1  0  0  0  0
  4 10  1  0  0  0  0
  7 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07815

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@]3(CC1=C)[C@@H](C(O)=O)[C@]1([H])[C@@]4(C)[C@@H](O)CC[C@@]1(OC4=O)[C@]3([H])CC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

> <INCHI_KEY>
RSQSQJNRHICNNH-NFMPGMCNSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9980614216667513

> <JCHEM_AVERAGE_POLARIZABILITY>
34.583291698495586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.5603197853333337

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.445587590324653

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288334110545963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419589762960797

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.07879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07815

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gibberellin A4

> <SYNONYMS>
2β,4a-dihydroxy-1-methyl-8-methylene-4aα,4bβ-gibbane-1α,10β-dicarboxylic acid, 1,4a-lactone; GA4; Gibberellin 4

$$$$