P9A
  Mrv0541 02241214032D          

 35 39  0  0  0  0            999 V2000
    2.9711   -0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    0.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    2.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    1.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.0609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1153   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -1.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3411   -0.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4479   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -1.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7833   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -1.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8149   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -2.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  8 29  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 25  1  6  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  1  0  0  0
 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  6  0  0  0
 20 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  6  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
 23 24  1  1  0  0  0
 26  7  1  0  0  0  0
 27 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08366

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO7/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/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
XADCWKSMHQPTGH-OFBLZTNGSA-N

> <FORMULA>
C24H29NO7

> <MOLECULAR_WEIGHT>
443.4896

> <EXACT_MASS>
443.194402287

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0069455945875145

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69454992580246

> <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}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.238385152666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.149922576132044

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.956783188219166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.40792702484729

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
115.71719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08366

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

$$$$