598
  Mrv1909 07311917432D          

 24 26  0  0  1  0            999 V2000
    7.9401   -0.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -0.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256   -0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401   -1.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
  8  3  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02676

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=CC=C1)N1C=CC2=C1C(C(N)=O)=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c1-12(7-8-13-5-3-2-4-6-13)21-10-9-14-11-15(22)18(23)16(17(14)21)19(20)24/h2-6,9-12,22-23H,7-8H2,1H3,(H2,20,24)

> <INCHI_KEY>
WWBWOGFNTXCMAD-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.38

> <EXACT_MASS>
324.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24329881117953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-1-(4-phenylbutan-2-yl)-1H-indole-7-carboxamide

> <JCHEM_LOGP>
4.063471537666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.29787009806824

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.816410748124404

> <JCHEM_PKA_STRONGEST_BASIC>
-1.564021228525129

> <JCHEM_POLAR_SURFACE_AREA>
88.48

> <JCHEM_REFRACTIVITY>
93.46880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02676

> <NAME>
Labetalol Theoretical Metabolite (IX)

$$$$