22425
  Mrv0541 02241214202D          

 28 31  0  0  0  0            999 V2000
    3.8495   -3.9045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    3.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08796

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2

> <INCHI_KEY>
DTVJXCOMJLLMAK-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.507

> <EXACT_MASS>
399.161662371

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892449942173986

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86337209077127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.766595732999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.963372545950813

> <JCHEM_POLAR_SURFACE_AREA>
54.900000000000006

> <JCHEM_REFRACTIVITY>
111.42540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pipazethate

> <SYNONYMS>
Pipazetate; Pipazetato; Pipazetatum; Pipazethate

> <INTERNATIONAL_BRANDS>
Theratuss

$$$$