299664
  -OEChem-08291912283D

 51 53  0     1  0  0  0  0  0999 V2000
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    3.6468    2.1068   -1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7604    0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    1.7405    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.2635   -1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -4.6026   -0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -2.2770   -0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -2.1202    0.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0140   -2.2437    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.9912    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.8560    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.1491    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    0.5453    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.4425    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    1.2985   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -0.0655    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -1.0235   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    1.6052    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    1.3738   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    0.6949    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -0.0126   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -3.5100   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.8690    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.2230    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -3.3872   -2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.2227   -2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    3.4761   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429    1.1959    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -2.9972    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -3.0402    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -2.5867    2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.3718    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.2979    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -1.4516   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.5993    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -2.0364   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.5029    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    2.7756    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -3.0295   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -2.6863   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -4.3632   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    1.2872    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289    0.3670   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    0.8825   -2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    1.8917   -3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    3.5682    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    4.0230   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    3.9145   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533    1.6159    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.4616    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    0.1070    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
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  3 42  1  0  0  0  0
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  9 31  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCC2=CC(O)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
JRRUSQGIRBEMRN-HNNXBMFYSA-N

> <FORMULA>
C21H23NO6

> <MOLECULAR_WEIGHT>
385.416

> <EXACT_MASS>
385.152537465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.438280464121576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(10S)-5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.1356986413333328

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.943931620156262

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.627658455941295

> <JCHEM_PKA_STRONGEST_BASIC>
3.1099508691857634

> <JCHEM_POLAR_SURFACE_AREA>
97.58000000000001

> <JCHEM_REFRACTIVITY>
107.41499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10S)-4-hydroxy-3,5,14-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$