442530
  -OEChem-05302104232D

 46 48  0     1  0  0  0  0  0999 V2000
    8.9282    2.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766   -1.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818    2.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    2.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    0.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9941    1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  2  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 23  2  0  0  0  0
 18  8  1  6  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  1  1  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgIQCAAADD7hmCYyDoLABgCIAiHSGACCAAAkJQAIiIGMDsgKJzaDtzuGcUhn9hGYuYeY//7OwCADIAAZAACAQAZAADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]-oxomethyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(3<I>R</I>)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[(3R)-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(3R)-5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWQKHEORZBHNRI-BMIGLBTASA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
403.0822650

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18ClNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
403.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.0822650

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  17  5
11  12  8
11  15  8
12  13  8
13  14  8
14  19  8
15  19  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
18  8  6

$$$$
