4926
  -OEChem-10051719143D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.1856    1.8567    1.4526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.1696   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -1.9054    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.3348   -1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -2.5366   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -2.2986    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.9689   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -0.2466   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.9704    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631    0.6344    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    1.1722   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.1763   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    3.1018    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    0.5589    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.9736   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -1.5668    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    2.3009   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.2438   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    3.2653   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592   -0.3774    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.5776   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -1.2022   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -3.4000   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   -2.8503   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.2111    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.5206    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.5056   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -1.8707   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    3.8703    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    1.2312    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -3.1121   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135   -3.9309    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -2.7126   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -1.2245    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -2.4179    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.7404    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.4286   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -1.9724   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    4.1445   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -0.4263    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  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 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00420

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

> <INCHI_KEY>
ZGUGWUXLJSTTMA-UHFFFAOYSA-N

> <FORMULA>
C17H20N2S

> <MOLECULAR_WEIGHT>
284.419

> <EXACT_MASS>
284.13471934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864650703573

> <JCHEM_AVERAGE_POLARIZABILITY>
32.741980402252636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.9309555659999997

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697678662742

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.95150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$