Mrv1909 10182215472D          

 36 39  0  0  0  0            999 V2000
    4.6319   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510    1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    3.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    4.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    4.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    3.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4823    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8179    2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03560

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC(O)=C2C3C=C(COC4OC(C(O)C(O)C4O)C(O)=O)CCC3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O9/c1-4-5-6-7-14-11-18(28)20-16-10-15(8-9-17(16)27(2,3)36-19(20)12-14)13-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h10-12,16-17,21-24,26,28-31H,4-9,13H2,1-3H3,(H,32,33)

> <INCHI_KEY>
SGVURKFCBJTTOF-UHFFFAOYSA-N

> <FORMULA>
C27H38O9

> <MOLECULAR_WEIGHT>
506.592

> <EXACT_MASS>
506.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042479117964014

> <JCHEM_AVERAGE_POLARIZABILITY>
55.29658440215602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-9-yl}methoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.212824843

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.341849614305934

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4618990235060068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686500032923408

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
130.78889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03560

> <NAME>
11-Hydroxy-delta-9-THC-glucuronide

$$$$