44230574
  -OEChem-05042112073D

 47 51  0     1  0  0  0  0  0999 V2000
    2.4058    0.0191    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.5412    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    2.7918    0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.5046    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    0.1793    0.0102 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2416    0.6274    0.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5204    1.4055   -0.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6245    0.4362   -1.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5972    1.1858    1.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7205    0.2922    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.6512   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    1.9729   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    1.9384   -0.0824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0191   -0.8593   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    2.7870   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -0.4348    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.4072   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -0.9790    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -0.5214   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -2.5979   -1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -2.1570    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -2.9761   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -0.1181    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031   -0.9702    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.9717   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.8216    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.2203    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.3296    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    2.6295   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    1.1803   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.2306   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.6095   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.6428   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.4916    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -0.4209    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    3.2069   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    3.6528   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    2.9471   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -1.6097   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.2521   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -3.2368   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    3.2307   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -3.9110   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585    0.9316    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -3.3615    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532   -0.6156    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -2.0276    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
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  6  9  1  0  0  0  0
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  7  8  1  0  0  0  0
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 17 20  1  0  0  0  0
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 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03370

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13?,14-,17+,18+,19-/m1/s1

> <INCHI_KEY>
HMWHERQFMBEHNG-DMOGFEGYSA-N

> <FORMULA>
C19H23NO4

> <MOLECULAR_WEIGHT>
329.396

> <EXACT_MASS>
329.162708225

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008843206916438

> <JCHEM_AVERAGE_POLARIZABILITY>
34.58220771000935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0421175438443802

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.49273161626523

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.144141563010836

> <JCHEM_PKA_STRONGEST_BASIC>
8.535695396356873

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
89.61959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol

> <JCHEM_VEBER_RULE>
0

$$$$