Mrv1652303051804412D          

 14 15  0  0  0  0            999 V2000
 9997.5010 9998.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.501010000.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.932610000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.218110000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2181 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9326 9998.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.431710000.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6471 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6470 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4317 9998.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9165 9999.5874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.7415 9999.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1540 9998.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.154110000.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D5002

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
VJNCICVKUHKIIV-LURJTMIESA-N

> <FORMULA>
C9H7NO4

> <MOLECULAR_WEIGHT>
193.158

> <EXACT_MASS>
193.037507709

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.478121868246767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.08718718499999992

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.0573667859171

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.668581054597647

> <JCHEM_PKA_STRONGEST_BASIC>
-8.82531687301901

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
47.883700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-dopachrome

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D5002

> <NAME>
L-Dopachrome

> <CAS>
89762-39-0

$$$$