5459308
  -OEChem-07282217023D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.9701    3.3443    0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.5688   -1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    3.3802   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.3817    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -2.6852   -0.3231 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6991   -0.2150   -1.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0539   -0.2373   -0.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1054   -1.5168    0.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6839   -1.4517   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.3388   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    1.0847   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.4810    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -2.7651   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.9517    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    1.0388    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.3120   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    2.2128    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.0926   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -3.9537    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.0664    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.0352    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.6085    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    3.4633    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -0.5728   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.2938   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -1.5345    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.5241   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.3427   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.0938   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    1.2019   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -2.4714    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.8262    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -3.5551   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -3.0506   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    0.9897    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -4.2674    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -4.7464   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -3.8968    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.5231    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -0.7119    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.8854   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    4.3860    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    3.5291    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    2.6267    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -0.9831   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -1.3820    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -0.0686   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16892

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$