23 24  0  0  0  0  0  0  0  0999 V2000
   23.9863  -19.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0225  -17.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2592  -19.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2270  -16.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4637  -19.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4653  -17.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6888  -16.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8982  -17.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1076  -16.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6888  -19.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8982  -19.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1076  -19.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3170  -19.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5265  -19.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7358  -19.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6979  -15.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7489  -21.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1076  -15.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3191  -14.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3191  -13.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1096  -12.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8982  -13.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8982  -14.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  5 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
  7 16  2  0     0  0
 10 17  2  0     0  0
  9 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 18 23  1  0     0  0
M  END
> <ID>
CHEBI:34595

> <NAME>
Butylbenzyl phthalate

> <STAR>
2

> <SYNONYM>
Butylbenzyl phthalate; Butyl phenylmethyl 1,2-benzenedicarboxylate

> <FORMULA>
C19H20O4; C19H20O4

> <MASS>
312.360

> <MONOISOTOPIC_MASS>
312.13616

> <CHARGE>
0

> <SMILES>
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1

> <INCHI>
InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

> <INCHIKEY>
IRIAEXORFWYRCZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
85-68-7

> <KEGG_COMPOUND_ACCESSION>
C14211

> <LINCS_ACCESSION>
LSM-20963

$$$$