6971044
  -OEChem-10051720063D

 28 29  0     1  0  0  0  0  0999 V2000
    3.6753    2.2474   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -0.7198    0.0475 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.2032   -1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -2.2825    0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546    2.1298    0.5124 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.5568    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -0.3947    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    1.0774   -0.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9114   -0.0719    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -1.2739    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -1.7610    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    1.1313    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -1.3330   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -0.0634   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.0876   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -0.1268   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.0802    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.4093    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    1.5924   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -2.4113    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -3.2656    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    2.9067    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    1.7495    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    2.5277   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.0803    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -2.2779   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -0.1444   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    2.9925   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB02959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
LDCYZAJDBXYCGN-VIFPVBQESA-N

> <FORMULA>
C11H12N2O3

> <MOLECULAR_WEIGHT>
220.2246

> <EXACT_MASS>
220.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00930803637849742

> <JCHEM_AVERAGE_POLARIZABILITY>
22.03065870612876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.3896984621581003

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.795366619375281

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.152663935897663

> <JCHEM_PKA_STRONGEST_BASIC>
9.18065085700301

> <JCHEM_POLAR_SURFACE_AREA>
99.34

> <JCHEM_REFRACTIVITY>
58.18370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$