18315390
  -OEChem-04121916513D

 43 46  0     1  0  0  0  0  0999 V2000
    0.8716    3.1816    0.0948 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    0.4133    2.3718 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5651   -1.0036    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -1.2114    0.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.9394    1.2042 N   0  3  2  0  0  0  0  0  0  0  0  0
    0.7034   -1.5093    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.4961    1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -2.0636   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -0.0963    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778   -1.6296   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.6473    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    0.7930   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.5171    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.8335   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -0.0942    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    1.6768   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2092   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    2.9906   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    0.0732    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -2.1393   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    4.1715   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -0.8578   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.9651   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    0.3625    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -1.2814    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -2.9768    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -2.2976   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    0.1869    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    0.7868    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.8133   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -2.4758   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    1.7145    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -1.6781   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263    0.0117   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691   -0.5612    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.3570   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    0.9351    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -3.0181   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    4.9142   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    4.6441   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793    3.8909   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743   -0.7191   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -2.6965   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DBMET02402

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RPCHIRUFCVWDPW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2N(=O)C2=C1C=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4OS/c1-12-11-13-16(20-9-7-19(2)8-10-20)18-14-5-3-4-6-15(14)21(22)17(13)23-12/h3-6,11,21H,7-10H2,1-2H3

> <INCHI_KEY>
RPCHIRUFCVWDPW-UHFFFAOYSA-N

> <FORMULA>
C17H20N4OS

> <MOLECULAR_WEIGHT>
328.43

> <EXACT_MASS>
328.135782454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.985356065395145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2lambda5,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-1.185999999999999

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.104428224640397

> <JCHEM_POLAR_SURFACE_AREA>
59.38

> <JCHEM_REFRACTIVITY>
105.63589999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-yl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$