Mrv2304 09132321222D          

 22 24  0  0  1  0            999 V2000
   -0.1184   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    1.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    2.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -1.6168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9974   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -2.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -2.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18215

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O4/c1-8-6-10-12(11(8)7-18(22)14(17)20)9(2)16(4-5-16)15(3,21)13(10)19/h6,21-22H,4-5,7H2,1-3H3,(H2,17,20)/t15-/m1/s1

> <INCHI_KEY>
VWMPVAZEBAKLFR-HNNXBMFYSA-N

> <FORMULA>
C16H20N2O4

> <MOLECULAR_WEIGHT>
304.346

> <EXACT_MASS>
304.142307132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016739491998143344

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04017159776197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-1-{[(6'R)-6'-hydroxy-2',4',6'-trimethyl-7'-oxo-6',7'-dihydrospiro[cyclopropane-1,5'-inden]-3'-yl]methyl}urea

> <JCHEM_LOGP>
0.04742690699999991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.765646399704687

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.142234306845642

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7761831505140626

> <JCHEM_POLAR_SURFACE_AREA>
103.86000000000001

> <JCHEM_REFRACTIVITY>
82.44809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-[(6'R)-6'-hydroxy-2',4',6'-trimethyl-7'-oxospiro[cyclopropane-1,5'-inden]-3'-ylmethyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18215

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LP-184

> <SYNONYMS>
(R)-1-HYDROXY-1-((6'-HYDROXY-2',4',6'-TRIMETHYL-7'-OXO-6',7'-DIHYDROSPIRO(CYCLOPROPANE-1,5'-INDEN)-3'-YL)METHYL)UREA; Hydroxyurea methylacylfulvene; N-(((6'R)-6',7'-DIHYDRO-6'-HYDROXY-2',4',6'-TRIMETHYL-7'-OXOSPIRO(CYCLOPROPANE-1,5'-(5H)INDEN)-3'-YL)METHYL)-N-HYDROXYUREA; N-HYDROXY-N-(METHYLACYLFULVENE)UREA; UREA, N-(((6'R)-6',7'-DIHYDRO-6'-HYDROXY-2',4',6'-TRIMETHYL-7'-OXOSPIRO(CYCLOPROPANE-1,5'-(5H)INDEN)-3'-YL)METHYL)-N-HYDROXY-

$$$$