446641
  -OEChem-10051721123D

 38 39  0     1  0  0  0  0  0999 V2000
    4.1409   -1.5836    1.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -0.3253   -1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210   -0.7101   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.4356    0.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -1.8242   -0.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    1.5018   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.0359   -0.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462   -1.0447    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.9665    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    1.9901   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.0811    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852    0.0087    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.5475   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340   -0.5074   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.7815    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -2.1576   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    1.3549    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    0.2587   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    2.1332    0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    1.5914   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.9199   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.3741   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -0.6277    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.9446    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -0.2536    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    3.0779   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    1.5431   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.7591   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.7204    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    3.1747    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    1.8145    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -3.1565   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268   -2.4532   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    1.7935    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -0.1622   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    3.1722    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8407    2.2139   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -2.0605    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)CC1=CNC2=CC=CC=C12)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

> <INCHI_KEY>
AZEGJHGXTSUPPG-AWEZNQCLSA-N

> <FORMULA>
C15H18N2O3

> <MOLECULAR_WEIGHT>
274.315

> <EXACT_MASS>
274.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985762511826585

> <JCHEM_AVERAGE_POLARIZABILITY>
29.046500288950032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.060732322333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.219621049250396

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154070822062172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2285846122616264

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
74.7451

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$