Mrv1909 02102017232D          

 34 38  0  0  0  0            999 V2000
    3.2973   -0.5315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5061    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -0.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0712    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5020   -0.7453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2894   -1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.4651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0680   -0.1495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9347   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    1.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347    0.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10 16  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
  1 16  1  1  0  0  0
 17 11  2  0  0  0  0
 18 10  1  0  0  0  0
 19 24  1  0  0  0  0
 20  6  1  0  0  0  0
 21 27  1  0  0  0  0
 22  4  1  0  0  0  0
 23 13  2  0  0  0  0
 24 22  2  0  0  0  0
 25 15  2  0  0  0  0
 26 21  2  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 29 13  1  0  0  0  0
  3 30  1  0  0  0  0
 31 22  1  0  0  0  0
  6 32  1  1  0  0  0
 10  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  1  0  0  0
 15  6  1  0  0  0  0
  2 19  2  0  0  0  0
 10 33  1  1  0  0  0
  7 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08407

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
CSOMAHTTWTVBFL-OFBLZTNGSA-N

> <FORMULA>
C24H27NO7

> <MOLECULAR_WEIGHT>
441.4737

> <EXACT_MASS>
441.178752223

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0069455965979939

> <JCHEM_AVERAGE_POLARIZABILITY>
44.80704516566028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.2362086423333336

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.149922452000974

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567831906943804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3995074083452637

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
116.81049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Platensimycin

> <SYNONYMS>
(−)-platensimycin

$$$$