6IN
  Mrv0541 02231216342D          

 28 30  0  0  0  0            999 V2000
    0.8492   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -1.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -2.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02936

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCC(O)=O)=C2)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)

> <INCHI_KEY>
STENXUCYNKOBHJ-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O4

> <MOLECULAR_WEIGHT>
380.437

> <EXACT_MASS>
380.173607266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9986365591830009

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70284468543293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.896509974666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.24815262291658

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.135229013402858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5315865287951524

> <JCHEM_POLAR_SURFACE_AREA>
94.55000000000001

> <JCHEM_REFRACTIVITY>
106.93549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02936

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid

$$$$