5311052
  -OEChem-10051719243D

 56 59  0     1  0  0  0  0  0999 V2000
   -1.1875   -0.3190    1.8893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    3.0021   -0.4421 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -2.1733   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    0.0329   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.1486    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0971   -0.5609    1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -0.1606   -0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1145    1.0056    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2885    0.8293   -0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9651   -0.4952    0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3237    0.3429    0.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9389    2.2443   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -1.4598    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.8629    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0049   -1.7228   -0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4267   -0.6712   -0.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670    2.0703   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -0.3216   -1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    1.8973   -0.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2198    0.6214   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -0.3646    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    2.6781    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -0.9018   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -1.8893    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    0.6438    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -1.5844    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -1.8650    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178   -0.5927    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.0529    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.7416   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    0.2158    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    2.4458   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    3.1385    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.4229    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -2.3132    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    2.0895   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -2.5675    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    2.9472   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.3241    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.2205   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.4143   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    0.5249   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    1.8949   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    2.3755    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    3.7449    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    2.5483    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9197   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -0.7659   -2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.2130   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -2.8569   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -2.9770   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    1.5681    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -2.3412    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.3028    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -2.7722    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5015    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 51  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 56  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 22  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
YMTMADLUXIRMGX-RFPWEZLHSA-N

> <FORMULA>
C22H28ClFO4

> <MOLECULAR_WEIGHT>
410.907

> <EXACT_MASS>
410.166015296

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.70658097214386e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80026698091018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-9b-chloro-5-fluoro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.474821861666665

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.117387262021193

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.54468060186539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2955026394551576

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
105.73639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$