60198109
  -OEChem-03312112273D

 35 37  0     1  0  0  0  0  0999 V2000
    2.2073    2.5788    0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.4941   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    0.0904    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.5473    0.6169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.4096    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.2193    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.1114    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6630   -0.7443   -1.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3198    1.0693    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -1.2571    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.8894   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.3670    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.7316   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -1.5878   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.1622   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.1585   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -1.7144    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -1.0888   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.7256   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    1.4452    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -2.3157    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.9407    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -0.3117   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -1.9398   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    0.4902    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.7222    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    1.3492   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    0.8631   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.5071   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196   -2.6468   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.5116    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    3.1020   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -0.9811   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    0.7535   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    0.6822   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2 16  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03320

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C12CC3([H])CC(O)(C1)CC(C2)(C3)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c14-10(15)6-13-11-2-8-1-9(3-11)5-12(16,4-8)7-11/h8-9,13,16H,1-7H2,(H,14,15)

> <INCHI_KEY>
FSZTVAMKEHAGGP-UHFFFAOYSA-N

> <FORMULA>
C12H19NO3

> <MOLECULAR_WEIGHT>
225.288

> <EXACT_MASS>
225.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003314141987010517

> <JCHEM_AVERAGE_POLARIZABILITY>
23.938281832316044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxyadamantan-1-yl)amino]acetic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.4829246836073495

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.705314293088751

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9770131167059721

> <JCHEM_PKA_STRONGEST_BASIC>
10.467252070689625

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
58.0333

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vildagliptin

> <JCHEM_VEBER_RULE>
0

$$$$