5284543
  -OEChem-03052019253D

 45 49  0     1  0  0  0  0  0999 V2000
    1.5130    1.0870    1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    2.5389   -0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.5467    0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.0876    0.4603 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7730    0.5982    0.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9312    0.9156   -0.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2145    1.7244    1.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5112   -0.4479   -0.7269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3589   -0.1182    1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -0.3020    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.8871   -1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.8385   -0.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4469   -1.3270   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    3.1466   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007   -1.3512    1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.2536   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.0310    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.2677    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -2.0222   -1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.7881    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3152   -1.8016   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -1.3917    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.4344    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.2044    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -0.2332   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    0.5883    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.4308    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    2.1725   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    1.4249   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    3.7472    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894   -0.9655   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662   -2.3723   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    3.8500   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    3.6305   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -2.1905    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.6560    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -3.1247   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.0524   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215   -2.5697    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -2.7867   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.7711   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -2.4442   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -1.2757   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -2.4361    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -1.0669    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
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  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
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 17 20  2  0  0  0  0
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 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
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 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC3=C4C(C[C@H]5N(C)CC[C@@]14[C@@]5([H])CC[C@@H]2O)=CC=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

> <INCHI_KEY>
RBOXVHNMENFORY-DNJOTXNNSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000683829621071

> <JCHEM_AVERAGE_POLARIZABILITY>
32.798339794132914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5489654796666665

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.151551128315674

> <JCHEM_PKA_STRONGEST_BASIC>
9.331082819397679

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
83.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$