100094
  -OEChem-01172013503D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.8553   -0.0381   -2.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.2936    0.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -4.1249    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.0322    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    2.0892    1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -0.5824   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -0.6479   -1.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    2.5641   -1.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -2.2389    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -1.9617   -0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1357   -1.3711   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.1140    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    1.6779   -0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5796    0.3268   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    2.1378   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -1.6869   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    0.2704   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -2.9048    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.7071    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    1.2207   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    1.5526   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.9358    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    2.3501    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    1.1641    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -2.1008    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -3.2933    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -2.1741   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612    1.7377    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -0.2499    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    2.1807   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    3.1590   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -2.5467   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -0.6022   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.4002    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    0.2082   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.5876   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    1.8761   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    2.5802   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    3.5209   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    2.5731    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    3.3084    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -2.9388    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171   -0.0584    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1

> <INCHI_KEY>
LLEUXCDZPQOJMY-AAEUAGOBSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0317810431559322

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17545118223989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-2.242004030774041

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.181248937274901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4432174759675123

> <JCHEM_PKA_STRONGEST_BASIC>
8.449804385823395

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.29060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

$$$$