5284570
  -OEChem-10051719123D

 40 44  0     1  0  0  0  0  0999 V2000
   -1.9776   -0.4511    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -2.5568   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587    1.8272    0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.1445    0.4790 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3589   -0.6703    0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3411   -1.2844   -0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3486   -0.1614   -0.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9329   -1.4379    0.9850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445   -0.2635    1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.5300    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.9473   -1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    1.0773   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    0.6415    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    1.4036   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -2.9819   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -2.3260   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    0.6323    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    0.9982    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    2.4862   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    1.6994    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    2.6402   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -2.0890    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.5820   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -2.0773    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.1722    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    0.2502    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -2.4389   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -1.2092   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    0.8468   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    1.9663   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    1.6655    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771    0.6902    2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -3.7656   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -3.4571   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    1.0211    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    2.0305   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    0.6032   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.2082   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    3.4915   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    1.0762    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00327

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

> <INCHI_KEY>
WVLOADHCBXTIJK-YNHQPCIGSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9913395331216902

> <JCHEM_AVERAGE_POLARIZABILITY>
30.015058981550837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4748285726461838

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.44139945599998

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.17264217602622

> <JCHEM_PKA_STRONGEST_BASIC>
9.081660855254103

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
78.26240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$