Mrv1909 12032021352D          

 35 39  0  0  0  0            999 V2000
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   -3.9226   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -1.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    0.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9224    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -0.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.7026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -1.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    2.4910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -1.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  2 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
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 24 25  1  0  0  0  0
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 29 28  1  0  0  0  0
 29 24  2  0  0  0  0
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 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003095

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N=C(Cl)N2)C(=O)N(C)C1=O.C(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2S.C7H7ClN4O2/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-4,7-10H,5-6,11-14H2;1-2H3,(H,9,10)

> <INCHI_KEY>
YZSKPNOSWJZQRA-UHFFFAOYSA-N

> <FORMULA>
C25H27ClN6O2S

> <MOLECULAR_WEIGHT>
511.04

> <EXACT_MASS>
510.160473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9782824187126088

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68576562317589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[2-(pyrrolidin-1-yl)ethyl]-10H-phenothiazine; 8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
4.2767932936666675

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.65365279290908

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.62709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibekacin sulfate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003095

> <NAME>
Parathiazine teoclate

> <DRUG_DRUGBANK_ID>
DB15978

> <DRUG_NAME>
Parathiazine

> <CAS_NUMBER>
34717-26-5

> <UNII>
638RNV3D4A

$$$$