Mrv0541 02231217322D          

 31 33  0  0  1  0            999 V2000
   -4.9500   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3000   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04240

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](C)C1=C(O)C2=C(O)C3=C(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1

> <INCHI_KEY>
XGORHSPGULYMCV-HHYQQTLHSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.4908

> <EXACT_MASS>
430.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11289598283122466

> <JCHEM_AVERAGE_POLARIZABILITY>
46.148271130479976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7152156836666665

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.800281995104232

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.902556306958564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0884256024141736

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
116.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04240

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-C-{(2R)-6-[(2R)-2-Butanyl]-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydro-2-anthracenyl}-5-deoxy-1-O-methyl-D-xylulose

> <SYNONYMS>
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE

$$$$