46937118
  -OEChem-10051721133D

 47 47  0     1  0  0  0  0  0999 V2000
    3.5187   -2.4675   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -1.0593   -1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -0.0514    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -1.1714    0.3205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -1.8119   -0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.0478    0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.4260   -0.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7468   -1.3086   -0.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6405    0.8593    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    1.9256    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -2.2157    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208   -1.4269   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -1.7422    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -3.7110    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    2.8741   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    1.9630    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -0.7537    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -0.5582   -0.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9471    3.8602   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.9489    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    3.8976   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.4227   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -0.1514   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -0.7460   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    0.6355    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    1.2839    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.5059    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -1.9785    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.8891    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -2.3667    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.3592    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -2.2851   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -3.9753   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -4.2863    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -4.0280    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    2.8540   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.2318    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -2.9802   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -1.5184   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    4.5982   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    2.9778    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    4.6649   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.3959   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331    0.5808   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.0457   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441    0.1019    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -0.7486    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
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 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08038

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(N)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CC1=CC=CC=C1)[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1

> <INCHI_KEY>
CPAOOGAUUDSJCS-FMSGJZPZSA-N

> <FORMULA>
C16H25N3O3

> <MOLECULAR_WEIGHT>
307.388

> <EXACT_MASS>
307.189591681

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9244597404346591

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09116191830669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-N-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]propanamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.10087754500000036

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.072425276532782

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.781168004550333

> <JCHEM_PKA_STRONGEST_BASIC>
8.087719524090657

> <JCHEM_POLAR_SURFACE_AREA>
104.45

> <JCHEM_REFRACTIVITY>
84.26250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$