5463863
  -OEChem-02222414033D

 51 54  0     1  0  0  0  0  0999 V2000
   -3.1362    1.0281    0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    4.1541   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    0.8504    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.5146   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -1.6987    0.7858 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7515    0.4731    0.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0502    0.4256   -0.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4126   -1.0589   -0.5201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4084    1.9636    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.2395    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054    1.2503   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.3081   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.7466   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    2.7868   -0.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6046   -1.6585    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    2.6995   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.3621   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -0.0478    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -3.0427    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -2.0785   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -0.7725   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -1.7833   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    1.9292    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.2489    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -1.0883   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.1279    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    2.4100    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    0.3473    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -0.2977    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    1.2567   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.8207   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -1.4766   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -2.8364   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    2.4480   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -2.3474    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -2.0031    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.2337   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    3.2268   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.3920    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -3.3754    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -3.7799    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -3.0577   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -2.8788   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    4.6474   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -2.3522   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.7708    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    2.8488    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    2.0756   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -0.9118    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -2.3194    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -1.0720    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 39  1  0  0  0  0
  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
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  8 13  1  0  0  0  0
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  9 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01547

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(C(OC)=C(OC)C=C3)[C@@]3(CCN1C)C[C@H](O)CC[C@@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1

> <INCHI_KEY>
LCAHPIFLPICNRW-SVYNMNNPSA-N

> <FORMULA>
C19H27NO4

> <MOLECULAR_WEIGHT>
333.428

> <EXACT_MASS>
333.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0021156647115854

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12987010512926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol

> <JCHEM_LOGP>
1.0239459829999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.245804900425412

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643596413979788

> <JCHEM_PKA_STRONGEST_BASIC>
8.898542192408778

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
91.993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10S,13R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$