10646
  -OEChem-12032016343D

 41 44  0     0  0  0  0  0  0999 V2000
    3.5525   -0.4296   -0.3573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.6346   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    0.0371   -0.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    0.8390    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -0.5036   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    0.6667    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.2186   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    0.4056    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.2392   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -1.2943   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.1931   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -1.6272   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    1.1065   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.3359    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034    2.4705    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.9479    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    2.2551    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -3.6458    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    3.6079    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -3.9528    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    3.5006    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    1.8306    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.0822    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -1.4553   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -0.5721   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727    1.6343    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    0.2154    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -1.1428   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    0.3172   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -0.4556    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    1.2518    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.1083   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -0.5965   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -2.1816    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    2.6434   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.2082    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    2.1908    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -4.4233    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    4.5762    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -4.9694    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    4.3817    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15978

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1C2=CC=CC=C2SC2=C1C=CC=C2)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2S/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/h1-4,7-10H,5-6,11-14H2

> <INCHI_KEY>
KJKJUXGEMYCCJN-UHFFFAOYSA-N

> <FORMULA>
C18H20N2S

> <MOLECULAR_WEIGHT>
296.43

> <EXACT_MASS>
296.134719826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9782824187126088

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81560057584059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(pyrrolidin-1-yl)ethyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.2767932936666675

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.65365279290908

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.62710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibekacin sulfate

> <JCHEM_VEBER_RULE>
1

$$$$