78103467
  -OEChem-08092309032D

 55 56  0     1  0  0  0  0  0999 V2000
    3.7320    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    2.2445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9757    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    1.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    0.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773    0.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597    1.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    2.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78103467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQAAAACCjF0ASywILAAAiIACVSUACCAAAhAhAIiIGIZIgIYDLgkbGUIAhglgDoyAcciwCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-[7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl] ethanethioate

> <PUBCHEM_IUPAC_CAS_NAME>
ethanethioic acid S-[7-anilino-7-oxo-6-[[oxo-(5-oxo-2-pyrrolidinyl)methyl]amino]heptyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-[7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl] ethanethioate

> <PUBCHEM_IUPAC_NAME>
S-[7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl] ethanethioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-[7-oxidanylidene-6-[(5-oxidanylidenepyrrolidin-2-yl)carbonylamino]-7-phenylazanyl-heptyl] ethanethioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethanethioic acid S-[7-anilino-7-keto-6-(pyroglutamoylamino)heptyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O4S/c1-14(24)28-13-7-3-6-10-16(19(26)21-15-8-4-2-5-9-15)23-20(27)17-11-12-18(25)22-17/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,25)(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QGYPCQAYENIOOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
405.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)SCCCCCC(C(=O)NC1=CC=CC=C1)NC(=O)C2CCC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)SCCCCCC(C(=O)NC1=CC=CC=C1)NC(=O)C2CCC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.17222752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  3
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8
9  15  3

$$$$
