5492898
  -OEChem-07311918453D

 45 49  0     1  0  0  0  0  0999 V2000
    1.7204    0.7153    1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    3.5686    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -1.4199    0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.4747    0.5068 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6237    0.6666    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6868    1.1203   -0.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5813    1.5913    0.8607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5603   -0.1267   -0.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3398    0.2318    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.4853    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.8302   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    2.4500   -0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7247   -1.2984   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    2.9707   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -0.8201    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -1.4549   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.4380    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -1.4733    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.4718   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.4391    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -2.4710   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -0.7716   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    1.8686    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    2.2378    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    0.1801   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    1.1148    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.1698    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.2348   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    1.1417   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.8810   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -1.0870   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -2.2504   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    3.5216   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    3.6997   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -1.8051    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -0.8984    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -2.4735    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.1919   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.5365    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -3.2636   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    4.0784   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -3.2754   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230    0.2829   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.2733   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -0.8324    0.2526 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
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02687

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2O

> <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-KEMUOJQUSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.386

> <EXACT_MASS>
301.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88072619503549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-ol

> <JCHEM_LOGP>
1.5489654796666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
41.93

> <JCHEM_REFRACTIVITY>
83.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14R,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$