66653332
  -OEChem-05102404592D

 53 56  0     0  0  0  0  0  0999 V2000
    4.9889    1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -4.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -2.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    4.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    2.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    2.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -3.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -0.7557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    3.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    4.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    4.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    5.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -1.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -2.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    6.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -5.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027   -6.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -5.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66653332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADAzhngY+zrNMHACoA7T3TASCiCA3YiAI2CG9bNgOJvrEtbuHOajm0BnY6ceaz/C+CAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-amino-5-(1-benzyloxy-2-methyl-indolizine-3-carbonyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-[(2-methyl-1-phenylmethoxy-3-indolizinyl)-oxomethyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-amino-5-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-amino-5-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-azanyl-5-(2-methyl-1-phenylmethoxy-indolizin-3-yl)carbonyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-(1-benzoxy-2-methyl-indolizine-3-carbonyl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O4/c1-16-22(23(28)18-11-12-20(26)19(14-18)25(29)30-2)27-13-7-6-10-21(27)24(16)31-15-17-8-4-3-5-9-17/h3-14H,15,26H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IZBYNBRZJFRLEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
414.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)N)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)N)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.15795719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
15  19  8
15  20  8
16  17  8
19  22  8
20  24  8
21  25  8
21  26  8
22  23  8
23  24  8
25  28  8
26  29  8
28  30  8
29  30  8
5  12  8
5  7  8
5  8  8
7  9  8
8  10  8
8  13  8
9  10  8

$$$$