Mrv0541 07091309112D          

 22 23  0  0  0  0            999 V2000
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00311

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)

> <INCHI_KEY>
TVZJLAKRXHGVOK-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O4

> <MOLECULAR_WEIGHT>
308.3728

> <EXACT_MASS>
308.173607266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9645302376059179

> <JCHEM_AVERAGE_POLARIZABILITY>
33.85789927570968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.020783327659830743

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.07299576878304

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.943325633707325

> <JCHEM_PKA_STRONGEST_BASIC>
9.470616241462684

> <JCHEM_POLAR_SURFACE_AREA>
94.31000000000002

> <JCHEM_REFRACTIVITY>
85.87760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00311

> <NAME>
8-Hydroxycarteolol

$$$$