16188062
  -OEChem-05072422402D

 41 43  0     1  0  0  0  0  0999 V2000
    3.0934    3.4089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5477    0.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.3385    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -3.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.9483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243   -0.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797   -1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -2.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -2.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298   -3.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7651   -4.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -3.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16188062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgIQAAAADAqxmAMyyILABACIAiTSSACCAAAlAgAIiAEAbchaJjLAtZmnMQhk0AHc6ceYyDCOSAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzoic acid [4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-chloro-3-(4-methylanilino)-5-oxo-2<I>H</I>-furan-2-yl] 4-methylbenzoate

> <PUBCHEM_IUPAC_NAME>
[4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-chloranyl-3-[(4-methylphenyl)amino]-5-oxidanylidene-2H-furan-2-yl] 4-methylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylbenzoic acid [4-chloro-5-keto-3-(p-toluidino)-2H-furan-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16ClNO4/c1-11-3-7-13(8-4-11)17(22)24-19-16(15(20)18(23)25-19)21-14-9-5-12(2)6-10-14/h3-10,19,21H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOAXUYHOTZPPOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
357.0767857

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
357.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)OC2C(=C(C(=O)O2)Cl)NC3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)OC2C(=C(C(=O)O2)Cl)NC3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.0767857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
13  18  8
14  17  8
14  18  8
15  20  8
15  21  8
19  22  8
19  23  8
20  22  8
21  23  8
7  3  3
9  12  8
9  13  8

$$$$