5311304
  -OEChem-10051719243D

 53 58  0     1  0  0  0  0  0999 V2000
   -3.1107   -0.4744    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.3162    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -1.6614   -1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    1.8279    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.2715    0.8437 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7345   -0.6759    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3700   -1.2764   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736   -0.1139   -0.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0482   -1.4671    0.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1224   -0.2116    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.5165    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -1.9794   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -2.3773   -0.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6980    1.0734   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.7353    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -3.0249   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.3930   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.6252    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    1.1845    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.6863   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    2.4775   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.6903   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    1.2737   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    1.6968    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.1278   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    2.6354   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.5552   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -2.0981    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.0875    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    0.2964    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -2.4987   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.2705   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -3.1577    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    0.7921   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.9774   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.7439    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    0.8153    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -3.5381   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -3.7912   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.1978    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    1.2677    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -2.8218    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    0.7826   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    3.2025   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -1.5407   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994   -0.9488    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    1.5919    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    2.0720   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   -0.4477   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872   -0.2808   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.3542   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    3.4923   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787    2.6404   -0.0534 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 42  1  0  0  0  0
  3 13  1  0  0  0  0
  3 51  1  0  0  0  0
  4 24  1  0  0  0  0
  4 53  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  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 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1

> <INCHI_KEY>
NETZHAKZCGBWSS-CEDHKZHLSA-N

> <FORMULA>
C21H27NO4

> <MOLECULAR_WEIGHT>
357.4434

> <EXACT_MASS>
357.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968351818066854

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55808005009514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-triene-10,14,17-triol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.192924548047922

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.494562775371199

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.392418869202563

> <JCHEM_PKA_STRONGEST_BASIC>
9.615283779970994

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
96.9999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$