441080
  -OEChem-09222112143D

 50 55  0     1  0  0  0  0  0999 V2000
    0.2644   -2.9384    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    2.5514   -0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.0413   -0.8573 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7558    1.6435    0.0952 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8623   -0.5839   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4633   -1.2802    0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1502   -0.3883   -1.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7847    1.3580    0.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4150   -0.4686    0.9854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6608    0.8233    0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0627   -1.6084    0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -0.5682   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.7176    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    0.1984    0.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8746    1.2190   -0.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.6203   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    0.7158   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.8196   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -1.6925   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    2.9970    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.9753   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221   -1.7432    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -1.4250   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -0.1041   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -2.2003   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -0.6897   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    2.4433    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -1.0967    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.7450    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.5715    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288   -1.5194   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.2259   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    1.4602    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.3882    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.7496    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    1.0834   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -1.4102   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834   -0.2781   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -3.5355    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -2.7158   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    3.4946   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    3.0117    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    3.5971    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    2.6065   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.9876   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -2.4241    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -1.1804    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8514   -2.3617   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -2.2478   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    0.0812   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
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  8 27  1  0  0  0  0
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 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01426

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@]34[C@H](O)C1[C@@]1([H])C[C@]([H])(N2[C@H](O)[C@H]1CC)[C@]3([H])N(C)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1

> <INCHI_KEY>
CJDRUOGAGYHKKD-HEFSZTOGSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.4326

> <EXACT_MASS>
326.199428086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6105711003859172

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73137594955706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8508077869999995

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.329058596520168

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28015557494178

> <JCHEM_PKA_STRONGEST_BASIC>
7.195333740734031

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
92.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluvastatin

> <JCHEM_VEBER_RULE>
0

$$$$