Mrv1909 07282221022D          

 25 28  0  0  0  0            999 V2000
    1.8830   -2.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2235   -0.7492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6018   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    0.6745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7155    1.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574   -2.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -2.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  6  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22  2  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16892

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C=C(OC)C(=O)C[C@]11CCN(C)[C@H]2CC2=C1C(O)=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1

> <INCHI_KEY>
INYYVPJSBIVGPH-QHRIQVFBSA-N

> <FORMULA>
C19H23NO4

> <MOLECULAR_WEIGHT>
329.396

> <EXACT_MASS>
329.162708225

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9830524451756625

> <JCHEM_AVERAGE_POLARIZABILITY>
34.650032452130404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

> <JCHEM_LOGP>
1.2728100090098131

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.906776962443809

> <JCHEM_PKA_STRONGEST_BASIC>
8.75663537116974

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
92.9974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16892

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sinomenine

> <SYNONYMS>
Coculine; Kukoline

> <SALTS>
Sinomenine hydrochloride

$$$$