7847104
  -OEChem-05042401432D

 61 63  0     1  0  0  0  0  0999 V2000
    5.5321   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -5.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  2  0  0  0  0
  6  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  2  0  0  0  0
 19 28  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
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 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  2  0  0  0  0
 26 57  1  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7847104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADDzhngYyyPLIFACoAyXyXAKCgCAlAiAImKF4bNgKJvLAtZ2HMQhk1gHY6Qe8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1-methyl-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]-2-oxo-ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-3-methyl-4-quinolinecarboxylic acid [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-oxo-1-[[(2<I>S</I>)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-oxidanylidene-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-ethyl-3-methyl-quinoline-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-3-methyl-cinchoninic acid [(1S)-2-keto-1-methyl-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N2O3/c1-5-22-18(3)24(21-13-9-10-14-23(21)28-22)26(30)31-19(4)25(29)27-17(2)15-16-20-11-7-6-8-12-20/h6-14,17,19H,5,15-16H2,1-4H3,(H,27,29)/t17-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DJHVAPBLLAXZFQ-HKUYNNGSSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
418.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC2=CC=CC=C2C(=C1C)C(=O)OC(C)C(=O)NC(C)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC2=CC=CC=C2C(=C1C)C(=O)O[C@@H](C)C(=O)N[C@@H](C)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.22564282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  1  5
10  21  8
10  22  8
13  14  8
13  15  8
14  16  8
15  17  8
15  24  8
17  25  8
21  26  8
22  27  8
24  29  8
25  30  8
26  31  8
27  31  8
29  30  8
6  4  6
5  16  8
5  17  8

$$$$