29112
  -OEChem-10051722113D

 65 66  0     0  0  0  0  0  0999 V2000
    0.4877   -1.3088    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    1.4134    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795   -1.5488   -0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660   -0.7506   -0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265    1.1106   -1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    2.3950   -0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -0.7051   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -1.0827   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -1.8998   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991    0.1212   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.4705   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634   -0.3051   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -2.6600   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4017    0.8996   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -2.2507   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8551    0.4834   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.3908    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    0.0976    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    1.4776    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.9746    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.8350    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.9061    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.3585   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    0.6945   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    1.9752   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.6389    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6191    0.4028   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    2.6118    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -1.1725   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5470   -2.4635    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    0.0362    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659   -0.2187   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798   -1.7893   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   -1.6095    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -2.3682    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -2.6525   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571    0.8442    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8409    0.6249   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -1.0162   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.7031    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107   -0.8284    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122   -1.0134   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -3.4266   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -3.1050    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    1.6177    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    1.4131   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -1.8347   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -3.1345    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085    1.3598   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0194   -0.0032    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535   -0.2125   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -1.8992    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    2.9761    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    3.3871   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    2.8043   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    3.4720    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    2.7848   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    3.5501   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.7870   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    2.4481    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0002   -0.3990    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5032   -1.3327   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8603   -3.2413    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3501   -2.3232    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5745   -2.8159    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  2  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11394

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCOC1=C(OCC)C=C2NC=C(C(=O)OCC)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)

> <INCHI_KEY>
JHAYEQICABJSTP-UHFFFAOYSA-N

> <FORMULA>
C24H35NO5

> <MOLECULAR_WEIGHT>
417.546

> <EXACT_MASS>
417.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.91033719962111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 6-(decyloxy)-7-ethoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
6.305984812666667

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.949059218136014

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5495571959389691

> <JCHEM_POLAR_SURFACE_AREA>
73.86000000000001

> <JCHEM_REFRACTIVITY>
119.76529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decoquinate

> <JCHEM_VEBER_RULE>
0

$$$$