24916772
  -OEChem-10051719373D

 40 42  0     1  0  0  0  0  0999 V2000
    0.5636   -0.2722    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    2.2706    0.3527 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4295    2.2090   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.6559   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    0.4742    0.5278 N   0  3  2  0  0  0  0  0  0  0  0  0
   -2.9945    0.1303   -0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0771   -0.7552    1.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4594    0.2600   -0.8814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4518   -1.3240   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -1.9015    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -0.6558    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -0.6325    0.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9334    0.8361    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    1.7263   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.8596   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.4036   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.8881   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.5097    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -0.4597   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    0.9382    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307    0.4534    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    0.8144   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -0.7559    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    1.2901    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -0.0641   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.9021   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   -1.3602   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -2.2264    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -2.7806    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079    0.2324    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -1.5069    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -1.6668   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    0.0068    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550    1.0554    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    1.7290    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -1.5997   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    0.9132    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -0.8369   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    1.6494    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    0.7871    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01515

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GVGYEFKIHJTNQZ-RFQIPJPRSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

> <INCHI_KEY>
GVGYEFKIHJTNQZ-RFQIPJPRSA-N

> <FORMULA>
C16H19NO4

> <MOLECULAR_WEIGHT>
289.3264

> <EXACT_MASS>
289.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0025907827641926673

> <JCHEM_AVERAGE_POLARIZABILITY>
29.928359148453637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
-0.5948680834280385

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.146437331171649

> <JCHEM_PKA_STRONGEST_BASIC>
9.54083420293863

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
76.39130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$