4238
  -OEChem-01292012053D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.3247    0.1879    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.5301   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.5834    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.8193   -0.2551 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5046   -0.0503    0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.2274   -0.1459 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.4104   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.4830    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.2157    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    1.1704   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.0032    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.3303    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.2135    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.4074   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.6227   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -0.6874    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.4855    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -2.1181    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -1.3642   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    1.1215   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    2.0426    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865   -1.8416    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.9420    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    1.4734    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    2.2070    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.0749    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -1.1101    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.3667   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.4349    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -0.0437   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    0.2081    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  3  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB09282

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3

> <INCHI_KEY>
XLFWDASMENKTKL-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O4

> <MOLECULAR_WEIGHT>
242.235

> <EXACT_MASS>
242.101504947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988407366490129

> <JCHEM_AVERAGE_POLARIZABILITY>
23.940868625462645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(ethoxycarbonyl)azanidyl]-3-(morpholin-4-yl)-1,2,3lambda5-oxadiazol-3-ylium

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.0168913401384128

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.935314111071447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1559050389475187

> <JCHEM_POLAR_SURFACE_AREA>
77.91000000000003

> <JCHEM_REFRACTIVITY>
76.99080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

$$$$