Mrv1572004221605582D          

 49 50  0  0  0  0            999 V2000
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    1.5768    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -4.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245   -0.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    2.4608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9059   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6684   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -7.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -7.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20  5  2  0  0  0  0
 21 17  1  0  0  0  0
 22  6  2  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 23 21  2  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 16  1  0  0  0  0
 28 18  2  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37 33  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  2  0  0  0  0
 43 40  1  0  0  0  0
 44 41  2  0  0  0  0
 45 41  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 38  1  0  0  0  0
 49 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001415

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(CCO)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

> <INCHI_KEY>
NUKVZKPNSKJGBK-SPIKMXEPSA-N

> <FORMULA>
C31H37N3O10S

> <MOLECULAR_WEIGHT>
643.71

> <EXACT_MASS>
643.219965577

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
46.829681514657445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2Z)-but-2-enedioic acid); 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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.184498311746577

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.464547169765439

> <JCHEM_PKA_STRONGEST_BASIC>
8.06622490611481

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.69669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetophenazine; bis(maleic acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001415

> <NAME>
Acetophenazine maleate

> <DRUG_DRUGBANK_ID>
DB01063

> <DRUG_NAME>
Acetophenazine

> <CAS_NUMBER>
5714-00-1

> <UNII>
3P5HNU5JTC

$$$$