Mrv0541 06151311252D          

 21 24  0  0  0  0            999 V2000
    2.7365    1.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.3929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -3.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00961

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CC2=CC=CC=C2C(C2=C1SC=C2)=C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NOS/c20-16-11-13-3-1-2-4-14(13)17(12-5-8-19-9-6-12)15-7-10-21-18(15)16/h1-4,7,10,19H,5-6,8-9,11H2

> <INCHI_KEY>
IYSYPCSSDZBWHN-UHFFFAOYSA-N

> <FORMULA>
C18H17NOS

> <MOLECULAR_WEIGHT>
295.399

> <EXACT_MASS>
295.103084861

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980714764118567

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27409100066536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.964821385666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.669403670684835

> <JCHEM_PKA_STRONGEST_BASIC>
9.714420554163352

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
96.43929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00961

> <NAME>
Nor-ketotifen

> <UNII>
Z24BD2IFB3

$$$$