SB1
  Mrv0541 02241214092D          

 32 33  0  0  0  0            999 V2000
   -2.3392    0.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    1.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -1.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4492   -0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08520

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCCN1C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
VUCSBBBCFXBFFY-IBGZPJMESA-N

> <FORMULA>
C24H39NO6

> <MOLECULAR_WEIGHT>
437.5696

> <EXACT_MASS>
437.277737985

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.362793653846464e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.72870729889763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
5.135926219666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6265466114035494

> <JCHEM_POLAR_SURFACE_AREA>
89.97999999999999

> <JCHEM_REFRACTIVITY>
116.67819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE

$$$$