94280
  -OEChem-10051722003D

 48 50  0     0  0  0  0  0  0999 V2000
   -0.1417    0.3139    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    0.5827    0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -0.6796   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.6096   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.8068   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.0852    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    1.2440    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -1.1265    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -0.8204   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    0.8278    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.9711   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -3.0119   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.7592   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -1.9973    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    2.6111    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    1.4722   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -3.8868    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    3.1054    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -3.3783    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    3.5298    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5379   -0.7540   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479    1.1257    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.0340    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -2.1663    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -0.5345    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -1.8535   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.5103   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.2066   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    1.7824    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    0.2126    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.0384   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    1.6994   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -3.4450   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.4606   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -1.6849    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    3.0348    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    1.5936   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    2.4699   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -4.9594    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    3.8147   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -4.0508    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    4.5756    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -1.2646   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -0.7314   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -1.3964    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8238    2.1107    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625    0.4822    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3467    1.2262   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
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 19 41  1  0  0  0  0
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 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08996

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2C(C)(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3

> <INCHI_KEY>
RYQOGSFEJBUZBX-UHFFFAOYSA-N

> <FORMULA>
C20H26N2

> <MOLECULAR_WEIGHT>
294.4338

> <EXACT_MASS>
294.209598842

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864776775

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86948942071866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(9,9-dimethyl-9,10-dihydroacridin-10-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.421066345666667

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196977069511535

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
105.52269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$