6552009
  -OEChem-10112216193D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.5806   -0.3364   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.6919    0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -0.0345   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    1.3596   -0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2656   -0.3099   -0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4204    0.1536    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    1.1229   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    1.5703    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -2.1805    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -0.5519   -1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.1013    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    2.1787   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.9705   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.1795    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.1188    1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465    1.8618   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    1.1760   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    2.2753    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.9535    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -2.4169    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.5364    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.7545   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.0764   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.5754   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.5679   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.5421    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.2121    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -1.1239    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.2482    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTGKSKDOIYIVQL-WEDXCCLWSA-N/SDF?record_type=3d

> <SMILES>
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1

> <INCHI_KEY>
DTGKSKDOIYIVQL-WEDXCCLWSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6418866132696337e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.47122853018279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.9894578843333337

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.60482336496175

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7846502601657299

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.3143

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-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>
1

$$$$