439356
  -OEChem-02232018363D

 28 29  0     1  0  0  0  0  0999 V2000
    3.5306    1.0679    0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    1.9757    0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -1.8078    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    0.4883   -1.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227    0.1986    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.6455    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -0.2547    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.9720   -0.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9263    0.8801    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.5740    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.5252    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    0.8073   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.2903   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.6133   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.4636   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.5829    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.1393    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -1.5093   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418    2.3045    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    2.9373    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -2.4316    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.7017   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -2.6810    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -1.3525    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -2.5907   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -0.5553   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -0.1545   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.3004   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  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 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1

> <INCHI_KEY>
JLSKPBDKNIXMBS-VIFPVBQESA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.2404

> <EXACT_MASS>
203.105862053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9024491014926309

> <JCHEM_AVERAGE_POLARIZABILITY>
21.53107691840507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.3694344323333335

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.79051814205109

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949795138253851

> <JCHEM_PKA_STRONGEST_BASIC>
7.966191419613276

> <JCHEM_POLAR_SURFACE_AREA>
84.9

> <JCHEM_REFRACTIVITY>
58.02500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

$$$$