SU1
  Mrv0541 02241214112D          

 22 24  0  0  0  0            999 V2000
    0.7922   -1.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -0.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -1.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  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
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08577

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CNC(\C=C2/C(=O)NC3=CC=CC=C23)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-

> <INCHI_KEY>
JNDVEAXZWJIOKB-JYRVWZFOSA-N

> <FORMULA>
C17H16N2O3

> <MOLECULAR_WEIGHT>
296.3205

> <EXACT_MASS>
296.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986414181205464

> <JCHEM_AVERAGE_POLARIZABILITY>
31.871595087681133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.860853716999999

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.290338396874123

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1497781489729055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0682404186724104

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
85.31739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE

$$$$