2762553
  -OEChem-04232403102D

 32 34  0     0  0  0  0  0  0999 V2000
    4.4487    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -1.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728   -1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    1.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146    0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146   -1.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2762553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAACx8AAAHgAUAAAADAjBngQ8yPLYEACoAzV3XACCgCAxAiAo2CE4ZJkIIPLAkZGEIAhglCDIyAcVgIAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) N-(6-quinolyl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-quinolinyl)carbamic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) <I>N</I>-quinolin-6-ylcarbamate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) N-quinolin-6-ylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] N-quinolin-6-ylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-quinolyl)carbamic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3O4/c18-12-5-6-13(19)17(12)21-14(20)16-10-3-4-11-9(8-10)2-1-7-15-11/h1-4,7-8H,5-6H2,(H,16,20)

> <PUBCHEM_IUPAC_INCHIKEY>
LINZYZMEBMKKIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
285.07495584

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
285.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)OC(=O)NC2=CC3=C(C=C2)N=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)OC(=O)NC2=CC3=C(C=C2)N=CC=C3

> <PUBCHEM_CACTVS_TPSA>
88.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.07495584

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
12  19  8
13  15  8
13  16  8
14  17  8
16  17  8
19  20  8
20  21  8
7  14  8
7  21  8

$$$$
