Mrv0541 02241216012D          

 14 16  0  0  0  0            999 V2000
    2.3525   -0.5774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003171

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=NC2=C(C=C1)C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)

> <INCHI_KEY>
FJTNLJLPLJDTRM-UHFFFAOYSA-N

> <FORMULA>
C11H9N3

> <MOLECULAR_WEIGHT>
183.2093

> <EXACT_MASS>
183.079647303

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.80849764251107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-pyrido[2,3-b]indol-2-amine

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.0062068933333332

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.117878293458016

> <JCHEM_PKA_STRONGEST_BASIC>
4.824941677956441

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
56.281800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9H-pyrido[2,3-b]indole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4211

> <NAME>
2-Amino-a-carboline

> <CAS>
26148-68-5

> <SYNONYMS>
1H-Pyrido(2,3-b)indol-2-amine; 2-AMINO-9H-PYRIDO(2,3-B)INDOLE; 2-Amino-9H-pyrido[2,3-b]indole; 2-amino-9H-pyrido[2,3-b]indole; 2-amino-a-Carboline; 2-Amino-alpha-carboline; 3-Amino-3-carboline (obsol.); 9H-Pyrido[2,3-b]indol-2-amine; A-alpha-c; A-alpha-C (2-Amino-9<i>H</i>-pyrido[2,3-<i>b</i>]indole); Amino-alpha-carboline; Glob-P-2

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Cigarette Toxin; Natural Compound

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