70611260
  -OEChem-04252403492D

 80 81  0     0  0  0  0  0  0999 V2000
    7.0996    5.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    5.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    4.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099   11.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   14.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   15.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   16.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   13.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4416    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    3.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2924    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    6.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   10.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   11.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    9.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   15.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   14.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    3.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    2.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814    5.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    5.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    5.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    5.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    5.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    5.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555    2.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5045    2.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173    6.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    7.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    6.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3849    2.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878    3.3089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1696    3.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   10.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879   11.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   11.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   10.6486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239    9.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    9.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    9.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   10.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799   15.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   14.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 31  1  0  0  0  0
  2 21  2  0  0  0  0
  3 23  2  0  0  0  0
  4 36  1  0  0  0  0
  4 78  1  0  0  0  0
  5 39  1  0  0  0  0
  5 79  1  0  0  0  0
  6 40  1  0  0  0  0
  6 80  1  0  0  0  0
  7 39  2  0  0  0  0
  8 40  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 33  1  0  0  0  0
 29 60  1  0  0  0  0
 30 34  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 35  2  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAGABQAAAHgAACAAADLzhmAYyyIMABgCIAiXSWAKCAAAhAgAIiAHIZIgLMDLA0bGFIAhkhADZyAc0gIAOgAAAAAAQAAAAAAAAACAAACAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 1-indan-2-yl-4-(N-propanoylanilino)piperidine-4-carboxylate;oxalic acid;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,3-dihydro-1H-inden-2-yl)-4-[N-(1-oxopropyl)anilino]-4-piperidinecarboxylic acid methyl ester;oxalic acid;2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 1-(2,3-dihydro-1<I>H</I>-inden-2-yl)-4-(<I>N</I>-propanoylanilino)piperidine-4-carboxylate;oxalic acid;propan-2-ol

> <PUBCHEM_IUPAC_NAME>
methyl 1-(2,3-dihydro-1H-inden-2-yl)-4-(N-propanoylanilino)piperidine-4-carboxylate;oxalic acid;propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid;methyl 1-(2,3-dihydro-1H-inden-2-yl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-indan-2-yl-4-(N-propionylanilino)isonipecotic acid methyl ester;oxalic acid;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N2O3.C3H8O.C2H2O4/c1-3-23(28)27(21-11-5-4-6-12-21)25(24(29)30-2)13-15-26(16-14-25)22-17-19-9-7-8-10-20(19)18-22;1-3(2)4;3-1(4)2(5)6/h4-12,22H,3,13-18H2,1-2H3;3-4H,1-2H3;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRXOHLWNWUTQIL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
556.27846624

> <PUBCHEM_MOLECULAR_FORMULA>
C30H40N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
556.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)C3CC4=CC=CC=C4C3)C(=O)OC.CC(C)O.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)C3CC4=CC=CC=C4C3)C(=O)OC.CC(C)O.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.27846624

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  24  8
20  25  8
22  29  8
22  30  8
24  26  8
25  27  8
26  27  8
29  33  8
30  34  8
33  35  8
34  35  8

$$$$