4456
  -OEChem-10051719353D

 35 35  0     0  0  0  0  0  0999 V2000
   -1.6246    0.2985   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -0.1126    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.8861   -0.0093 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.4757   -0.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.1572   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.9381    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.4902   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -2.2830   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -0.2809   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.4306    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.6697   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    2.3811    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    2.0006   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.1022    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -0.9126    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.4563   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -1.1462    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -1.7429    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    0.0085    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.4462   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -1.2820   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.3903   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.2847   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -2.9667   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704   -2.6087    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -1.2948   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    1.7514    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    3.4177    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    2.7462   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.9013    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247   -1.9311    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -0.2420    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    0.2211   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -1.4675   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -0.1209   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB01400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

> <INCHI_KEY>
ALWKGYPQUAPLQC-UHFFFAOYSA-N

> <FORMULA>
C12H19N2O2

> <MOLECULAR_WEIGHT>
223.2915

> <EXACT_MASS>
223.144652862

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07960658451785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.2459823888050785

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
75.2818

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$