Mrv0541 07221312512D          

 20 22  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
  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
M  END
> <DATABASE_ID>
DBMET00921

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O2/c1-8(19)17-10-3-5-14-12(7-10)11-6-9(15(16)20)2-4-13(11)18-14/h2,4,6,10,12,14,18H,3,5,7H2,1H3,(H2,16,20)(H,17,19)

> <INCHI_KEY>
CQIAKQMSTPQBAU-UHFFFAOYSA-N

> <FORMULA>
C15H19N3O2

> <MOLECULAR_WEIGHT>
273.3303

> <EXACT_MASS>
273.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.005634319280631e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.27519672104262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.053287968333332936

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.765670127067866

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.042354308713316

> <JCHEM_PKA_STRONGEST_BASIC>
2.903969588624004

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
77.6238

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00921

> <NAME>
N-acetyl desmethyl frovatriptan

> <UNII>
FN5D606P9U

$$$$