Mrv0541 07041312012D          

 18 19  0  0  0  0            999 V2000
    1.7206    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.3531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1067    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -0.9662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247   -0.7947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  6  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00830

> <DATABASE_NAME>
drugbank

> <SMILES>
C.N[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O.CH4/c14-8-2-4-12-10(6-8)9-5-7(13(15)17)1-3-11(9)16-12;/h1,3,5,8,16H,2,4,6,14H2,(H2,15,17);1H4/t8-;/m1./s1

> <INCHI_KEY>
FPYHQGKIVXULKF-DDWIOCJRSA-N

> <FORMULA>
C14H19N3O

> <MOLECULAR_WEIGHT>
245.3202

> <EXACT_MASS>
245.152812245

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9761913147047894

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65943075974574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-2,3,4,9-tetrahydro-1H-carbazole-6-carboximidic acid; methane

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
-0.04778014994815516

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.385325129827557

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.774519064768388

> <JCHEM_PKA_STRONGEST_BASIC>
10.023970658099154

> <JCHEM_POLAR_SURFACE_AREA>
85.89

> <JCHEM_REFRACTIVITY>
78.00019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00830

> <NAME>
desmethyl frovatriptan

> <UNII>
L1BW3Q7DKQ

$$$$