6305
  -OEChem-11291911533D

 27 28  0     1  0  0  0  0  0999 V2000
    1.4762   -0.8154    1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -1.9472    0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    2.0044    0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    0.3655   -0.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.1323   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    0.9845   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    0.1349   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.4881    0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9823    0.7078    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    2.2702    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -1.2045   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    0.0055    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.8852    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -1.9193   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.3216   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.2941   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    1.9497   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.1902    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    3.2449    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    2.6639    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -1.6864   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    0.4699    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -2.9522   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.1348    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    1.2657   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -1.8953    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.7057    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00150

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
QIVBCDIJIAJPQS-VIFPVBQESA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.047414013171778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.0854569138833579

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1565885064574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5439286383469866

> <JCHEM_PKA_STRONGEST_BASIC>
9.396082567807317

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
56.20280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

$$$$