4828
  -OEChem-02182017533D

 38 39  0     1  0  0  0  0  0999 V2000
   -0.1604   -1.6209   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -2.9044   -1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.2789    0.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    2.1809   -0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -2.0538   -0.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5922   -0.6472   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    1.5938    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.1067    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.3212   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.0189   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    1.4991   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487    2.5532    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.8802    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.3310   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -1.7482    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338    0.1634    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    2.4624   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -1.1640    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.4577    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.2793   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.7628   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.9945   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423   -0.0897    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -1.5244    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -3.1471    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    2.5012   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    0.9314    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    1.0507   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    2.6242    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    3.5602    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    2.2294    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.2429   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -2.7860    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -2.9124   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    2.8328   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.6170    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    3.4413   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -1.7492    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3

> <INCHI_KEY>
JZQKKSLKJUAGIC-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O2

> <MOLECULAR_WEIGHT>
248.3208

> <EXACT_MASS>
248.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476422801379

> <JCHEM_AVERAGE_POLARIZABILITY>
28.26706359126846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6929811656666667

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.657561492295873

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086726064454854

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166355475218

> <JCHEM_POLAR_SURFACE_AREA>
57.28

> <JCHEM_REFRACTIVITY>
71.46200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$