4631
  -OEChem-10051719383D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.1533   -0.7351   -1.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    0.3011   -3.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.8653    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    0.1149    0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.7023   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.3597   -1.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1536    1.1410    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3962   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.8889    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.4957    2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -1.2871   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.4812    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -2.6619   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -1.0561    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -3.2365    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -2.4336    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.5206    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    2.6727   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    3.9449   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.2755   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.4075   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -0.8750   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    1.8592    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.3962    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -2.1086   -2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -1.9327   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    2.4944    2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    1.2025    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    2.5879    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.0261    2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    1.2531    3.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.2295    3.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.9239   -3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -3.3286   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.4663    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -4.3098    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -2.8811    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.8636   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.8501    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.4531   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    4.7382   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    4.2174    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=CC=C1OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3

> <INCHI_KEY>
CEMAWMOMDPGJMB-UHFFFAOYSA-N

> <FORMULA>
C15H23NO3

> <MOLECULAR_WEIGHT>
265.348

> <EXACT_MASS>
265.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476392544283

> <JCHEM_AVERAGE_POLARIZABILITY>
30.31071170024805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(prop-2-en-1-yloxy)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.1677977303333336

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087789908095791

> <JCHEM_PKA_STRONGEST_BASIC>
9.66616570398442

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.00140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$