6323452
  -OEChem-10051720363D

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   -2.9872    2.8000    0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -1.3819   -0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.8734   -0.4261 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.2278    0.5449   -0.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7987    1.0180    0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6265   -0.2477    0.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4877    0.0243   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.4856   -0.9693 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4413   -1.1403   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.5503   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    1.7325    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -1.3152    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.4805    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    2.8960    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.0361   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    2.4078    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -0.4782   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -2.2046   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.4407    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -1.4249   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.3470    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.4229    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    0.0107    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.0167    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.8448   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8743   -2.0496   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.3566   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    2.1298    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    1.0511    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.9707    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -2.2876    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    3.6622    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    3.3685    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.4922   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.9419   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -2.0830    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2998   -2.9861    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -2.4856   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.2954    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -3.1957    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    0.9661    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -3.1812    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -0.6170   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    0.3080    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -0.5648   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5  8  1  0  0  0  0
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  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 22  2  0  0  0  0
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 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB04509

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PCSQOABIHJXZMR-YNUHATHGSA-O/SDF?record_type=3d

> <SMILES>
C[N@@+]1(CC=C)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1

> <INCHI_KEY>
PCSQOABIHJXZMR-YNUHATHGSA-O

> <FORMULA>
C20H24NO4

> <MOLECULAR_WEIGHT>
342.4089

> <EXACT_MASS>
342.170533261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99874816594753

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17911905539947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,13R,17S)-10,17-dihydroxy-4-methyl-14-oxo-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-trien-4-ium

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-2.542115456471745

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.414503888175664

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.90325307920989

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9386604609077653

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
104.63579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$