70635532
  -OEChem-04192410232D

 43 43  0     0  0  0  0  0  0999 V2000
    6.5991    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   11.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   10.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   11.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   10.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   11.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   11.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   10.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    9.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    9.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   11.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADByhmAIyzoLABgCIAiTSSACCCAAlIgAIiAEGbMgMNnrEtZuEcahm0BHI+ce4yCCOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxyanilino)benzoic acid;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxyanilino)benzoic acid;2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxyanilino)benzoic acid;propan-2-ol

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxyanilino)benzoic acid;propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methoxyphenyl)amino]benzoic acid;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(p-anisidino)benzoic acid;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13NO3.C3H8O/c1-18-11-8-6-10(7-9-11)15-13-5-3-2-4-12(13)14(16)17;1-3(2)4/h2-9,15H,1H3,(H,16,17);3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SLYRYTOLFTWPMY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
303.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)O.COC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)O.COC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  17  8
13  14  8
13  15  8
16  17  8
6  8  8
6  9  8
7  10  8
7  11  8
8  12  8
9  16  8

$$$$