5362456
  -OEChem-10051719373D

 41 45  0     1  0  0  0  0  0999 V2000
    1.9496    1.0584    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.8422    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -0.6732    0.5378 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3849    0.7571    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5081    1.1056   -0.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2427   -0.2255   -0.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7173    1.8031    0.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0257    0.2241    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -0.2936    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.8985   -1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.7294   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925   -1.2866   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.9389    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345    3.1282   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.2967   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.1072    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -1.7782    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -2.2024   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.9979    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.0621   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232    1.7688    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    0.0079   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.4202    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.0426    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655   -0.1082    2.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    2.2193   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.2889   -2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    2.2553   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.6276    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235   -1.0467   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -2.2933   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.8640    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -1.0991    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    3.7235   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    3.7662   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -2.7244    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -1.5579   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -1.9265    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -3.0133   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -2.7844   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.5668    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC[C@@]3([H])[C@@]4([H])CC5=CC=C(O)C(O1)=C5[C@@]23CCN4C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1

> <INCHI_KEY>
LNNWVNGFPYWNQE-GMIGKAJZSA-N

> <FORMULA>
C17H21NO2

> <MOLECULAR_WEIGHT>
271.36

> <EXACT_MASS>
271.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98514234660533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-trien-10-ol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.109374695472497

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3502006762929

> <JCHEM_PKA_STRONGEST_BASIC>
9.378447998499317

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
77.79830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desomorphine

> <JCHEM_VEBER_RULE>
1

$$$$