Mrv1909 02112023152D          

 15 16  0  0  0  0            999 V2000
   -2.2557   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -0.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2557    0.3853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -1.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -0.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04206

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
SNLOIIPRZGMRAB-QMMMGPOBSA-N

> <FORMULA>
C10H11N3O2

> <MOLECULAR_WEIGHT>
205.2132

> <EXACT_MASS>
205.085126611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9846445041919076

> <JCHEM_AVERAGE_POLARIZABILITY>
20.361629880801658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.936812666837058

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.372360756133782

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2519455790093583

> <JCHEM_PKA_STRONGEST_BASIC>
9.383577991468098

> <JCHEM_POLAR_SURFACE_AREA>
91.99999999999999

> <JCHEM_REFRACTIVITY>
53.998500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04206

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Aza-L-tryptophan

> <SYNONYMS>
L-7-azatryptophan

$$$$