4167
  Mrv0541 02231214362D          

 22 25  0  0  1  0            999 V2000
    3.8495   -2.4607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00340

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3

> <INCHI_KEY>
MJFJKKXQDNNUJF-UHFFFAOYSA-N

> <FORMULA>
C20H23NS

> <MOLECULAR_WEIGHT>
309.468

> <EXACT_MASS>
309.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954567220073742

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65238412473304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-[(9H-thioxanthen-9-yl)methyl]piperidine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.064776443

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.340653072499965

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
97.16840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00340

> <SECONDARY_ACCESSION_NUMBERS>
APRD01101

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metixene

> <SYNONYMS>
Methixen; Methixene; Metisene; Metixene; Métixène; Metixeno; Metixenum

> <INTERNATIONAL_BRANDS>
Cholinfall; Methixart; Tremaril; Tremarit

> <SALTS>
Metixene hydrochloride

$$$$