1708
  -OEChem-10051721083D

 41 41  0     0  0  0  0  0  0999 V2000
    1.4696    2.4567    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654    2.0649    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    3.4758    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -4.0953   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    0.1371    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -2.4001   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    0.9916    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    0.2833   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    0.1880    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.3026    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    1.1034   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.9288    2.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    0.0270    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -1.2189   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.1928    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.1099    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.3017   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.1373   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    2.3235    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -3.7183   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -4.7138   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    1.9590    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.0427   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.6759   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.7935    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -0.0014    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.0610   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    1.3036   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.5609   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    0.3583    3.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    1.9127    2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.0664    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.7377   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    2.1867    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -2.2244   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.2463   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -2.2999   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -4.5828   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -5.7312   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -4.5667    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967    2.8896    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)C(=O)NC1=CC(=CC=C1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
USKXJFHTBQWXCS-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O4

> <MOLECULAR_WEIGHT>
292.3303

> <EXACT_MASS>
292.142307138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989479591728604

> <JCHEM_AVERAGE_POLARIZABILITY>
31.140871960074485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamido-3-(2-ethylbutanamido)benzoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.2389089139999996

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.68730743799196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02342121940109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.296486621913841

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
81.44359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$