1525
  Mrv0541 02231215322D          

 15 16  0  0  1  0            999 V2000
    2.0928   -0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    0.2815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0408    1.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5609   -0.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3385   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.4086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0207    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -0.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01525

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

> <INCHI_KEY>
PHMBVCPLDPDESM-FKSUSPILSA-N

> <FORMULA>
C9H15NO3

> <MOLECULAR_WEIGHT>
185.2203

> <EXACT_MASS>
185.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012360181057130548

> <JCHEM_AVERAGE_POLARIZABILITY>
18.69649076860599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-3.0901585696393723

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871788470590884

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4801822466094126

> <JCHEM_PKA_STRONGEST_BASIC>
9.69054450259908

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
46.5693

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01525

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Ecgonine

$$$$