LNQ
  Mrv0541 02231216402D          

 21 21  0  0  0  0            999 V2000
   -5.6087    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    0.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    0.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03077

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3

> <INCHI_KEY>
ZUVPNXOKAPTNLU-UHFFFAOYSA-N

> <FORMULA>
C14H24N2O5

> <MOLECULAR_WEIGHT>
300.3508

> <EXACT_MASS>
300.168521888

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.195983144594956e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48122442538997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-(5,8,11-trioxa-1-azatetradecan-1-yl)cyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.279456653999999

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.4643536606527

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.350151814679748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6669799930679856

> <JCHEM_POLAR_SURFACE_AREA>
99.88

> <JCHEM_REFRACTIVITY>
80.15329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03077

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-4-{3-[2-(2-Propoxy-Ethoxy)-Ethoxy]-Propylamino}-Cyclobut-3-Ene-1,2-Dione

$$$$