Mrv0541 02241214192D          

 23 26  0  0  0  0            999 V2000
    3.5539   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    1.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.8047    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06766

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CC1)=C1C2=NC=C(C=O)N2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3

> <INCHI_KEY>
MWTBKTRZPHJQLH-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O

> <MOLECULAR_WEIGHT>
307.3895

> <EXACT_MASS>
307.168462309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.853079827334069

> <JCHEM_AVERAGE_POLARIZABILITY>
34.68058975775902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-4,7-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3,5,10,12-pentaene-6-carbaldehyde

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.1713893323333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.760764803885107

> <JCHEM_POLAR_SURFACE_AREA>
38.13

> <JCHEM_REFRACTIVITY>
102.87719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06766

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alcaftadine

> <SYNONYMS>
Alcaftadina; Alcaftadine; Alcaftadinum

> <PRODUCTS>
Alcaftadine; Lastacaft

$$$$