3781
  Mrv0541 02241214202D          

 20 22  0  0  1  0            999 V2000
    3.6959   -1.9666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08802

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=C1N=CC=C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3

> <INCHI_KEY>
OQJBSDFFQWMKBQ-UHFFFAOYSA-N

> <FORMULA>
C16H19N3S

> <MOLECULAR_WEIGHT>
285.407

> <EXACT_MASS>
285.129968313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9880239642415094

> <JCHEM_AVERAGE_POLARIZABILITY>
31.90460941808052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(1-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propan-2-yl)amine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.664355954666666

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.911520423049208

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
86.66150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isothipendyl

> <SYNONYMS>
Isothipendyl; Isothipendylum; Isotipendilo

> <INTERNATIONAL_BRANDS>
Actapront; Alergis Jalea; Andantol; Apaisyl; Calmogel; Nilergex

> <SALTS>
Isothipendyl hydrochloride

$$$$