Mrv0541 02231218132D          

 18 20  0  0  1  0            999 V2000
    6.3709   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -0.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1168   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05786

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1

> <INCHI_KEY>
NICJCIQSJJKZAH-AWEZNQCLSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.714677336947451e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.331833243845956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6'R)-6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-6',7'-dihydrospiro[cyclopropane-1,5'-inden]-7'-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.6721893616666668

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.412013440466907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.765375591027716

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7437693089535167

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.9055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05786

> <SECONDARY_ACCESSION_NUMBERS>
DB11733

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Irofulven

> <SYNONYMS>
6-hydroxymethylacylfulvene; HMAF; Irofulven

$$$$