5463874
  -OEChem-10051719373D

 50 54  0     1  0  0  0  0  0999 V2000
    1.0656    0.5424   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -1.1379   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    2.9966   -0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -2.9818    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -0.5139   -0.0388 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9376   -0.4831   -0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5198   -1.5816   -0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3904   -0.7548   -1.6447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6105   -0.9150    0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0630    0.0086   -1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    0.6654   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -2.3673    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -1.7659   -0.9557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0373    0.2397    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.8951   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227    0.4438   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    1.0810    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    1.2603   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -0.0828    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    2.2164    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    2.3909   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    2.8754    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.9650    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.4423    1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823    4.1660   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -2.3244   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -1.1377   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -1.6869    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -0.8058   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    0.8439   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -3.2128    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.7557    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -2.1929   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.2254    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.8843    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -3.5663    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -3.5208   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664    1.4418   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    0.5468   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    0.8892    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168   -0.8186    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -0.0033   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    2.5943    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    3.7526    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.4187    2.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.4436    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -2.1042    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    3.9334    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    4.9668   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    4.5268   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
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 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01538

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LGGDXXJAGWBUSL-BKRJIHRRSA-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]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

> <INCHI_KEY>
LGGDXXJAGWBUSL-BKRJIHRRSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.4168

> <EXACT_MASS>
343.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995020830338813

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74869089378099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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(18),8,10-trien-14-yl acetate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9900908899999987

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.30067524774602

> <JCHEM_POLAR_SURFACE_AREA>
48.00000000000001

> <JCHEM_REFRACTIVITY>
92.79360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$