3083542
  -OEChem-10051722423D

 65 67  0     1  0  0  0  0  0999 V2000
   -0.7451   -1.7763    1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    2.0662   -1.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2216    2.6523   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4028    1.1370   -2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -1.3214    0.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1807   -0.2596   -0.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8243   -2.3947    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -1.8797   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.1618    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.9130   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -0.6142    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -3.3682    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -3.2236   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.4518   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.8052   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404    1.3459    1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    1.3082   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    0.9349    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -0.2187    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    1.6947    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    1.5070    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.7399    2.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    0.4022    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    1.4194   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.2127    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    0.3866   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -0.8926   -1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.6602   -2.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -1.9191   -3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.7999    1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.7120   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -2.5765   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -2.4363    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.5590    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    1.5212   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -4.0389    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -3.9850    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -2.8239    2.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.5988   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -3.8096   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.9191    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   -1.0981   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -0.8489    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379    2.5870   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    1.8728    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    2.2786    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    3.5274    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278    2.7121    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    3.0442    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.3782    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -0.6275    2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    0.7524    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1506   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.5712    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    1.1776   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.7304   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    2.8043   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -1.2360   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   -1.6852   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    3.3311   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.1437   -3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -0.3385   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   -2.2477   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169   -2.7356   -2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208   -1.7309   -4.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 57  1  0  0  0  0
  3 24  1  0  0  0  0
  3 60  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 19  2  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12193

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1

> <INCHI_KEY>
YCHYFHOSGQABSW-RTBURBONSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.5509

> <EXACT_MASS>
400.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002766678247295

> <JCHEM_AVERAGE_POLARIZABILITY>
47.463154706409235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.6120532526666675

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.985797774934623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8785678304889273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.883207234074147

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
116.67639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$