Mrv0541 07221312512D          

 21 23  0  0  0  0            999 V2000
   -3.0938    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    2.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    2.2606    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  7  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00886

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)

> <INCHI_KEY>
CDCOGHQILPZANE-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O3

> <MOLECULAR_WEIGHT>
289.3297

> <EXACT_MASS>
289.142641489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0032081402588710075

> <JCHEM_AVERAGE_POLARIZABILITY>
31.19074710558901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetamido-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.35685328999999943

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.275205456726287

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.456229743603068

> <JCHEM_PKA_STRONGEST_BASIC>
3.444252451964162

> <JCHEM_POLAR_SURFACE_AREA>
104.45

> <JCHEM_REFRACTIVITY>
79.6047

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00886

> <NAME>
Hydroxylated N-acetyl desmethyl frovatriptan

$$$$