Mrv0541 02231218002D          

 27 30  0  0  1  0            999 V2000
    3.7637    1.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -1.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9102    0.3490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9045    1.8339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7694    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  7  3  1  1  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04886

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2[C@@H](O)[C@H](C)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1

> <INCHI_KEY>
NIDRYBLTWYFCFV-FMTVUPSXSA-N

> <FORMULA>
C22H26O5

> <MOLECULAR_WEIGHT>
370.4388

> <EXACT_MASS>
370.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3679974399571714e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.002973569444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11S,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylen-2-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.7915943689999994

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625542014318453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.399987922937108

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
104.10690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04886

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Calanolide A

> <SYNONYMS>
(+)-calanolide A

$$$$