Mrv0541 02231215132D          

 29 32  0  0  0  0            999 V2000
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   -0.8484   -2.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    2.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7239   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 26  7  1  0  0  0  0
 25  8  2  0  0  0  0
 11  9  2  0  0  0  0
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 12 26  2  0  0  0  0
 25 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22 17  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01063

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3

> <INCHI_KEY>
WNTYBHLDCKXEOT-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O2S

> <MOLECULAR_WEIGHT>
411.56

> <EXACT_MASS>
411.198047877

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8563849244487454

> <JCHEM_AVERAGE_POLARIZABILITY>
46.677076581019584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.6456206516666665

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.184498235944965

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.464546947541699

> <JCHEM_PKA_STRONGEST_BASIC>
7.775443052584321

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.69669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01063

> <SECONDARY_ACCESSION_NUMBERS>
APRD00462

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetophenazine

> <SYNONYMS>
Acetophenazina; Acetophenazine; Acetophenazinum

> <INTERNATIONAL_BRANDS>
Tindal

> <SALTS>
Acetophenazine maleate

$$$$