7694069
  -OEChem-05012417272D

 43 47  0     0  0  0  0  0  0999 V2000
    9.4398    2.0580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    1.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -0.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337   -0.2762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    0.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460    2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483   -1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336   -2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    0.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706    0.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -1.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    0.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -1.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    0.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    3.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    2.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6243    3.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    3.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642   -1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489   -3.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1996   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7694069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLFgAAwQAAAAAAAAFgB8AAAHgQAAAAADAjF3gSxwPMMEAioAyVydACCkCFnEjAJ2CG4dNgIYPrA3fGUJYhghgDIyUcYiYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(2-oxo-2-pyrrolidin-1-yl-ethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>11,15</SUP>]hexadeca-1(9),2,4,6,15-pentaen-10-one

> <PUBCHEM_IUPAC_NAME>
8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(2-keto-2-pyrrolidino-ethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O2S/c23-14(20-7-3-4-8-20)11-22-13-6-2-1-5-12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h1-2,5-6H,3-4,7-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
KCFDEHUJFJKLQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
354.11504700

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.11504700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  16  8
13  18  8
15  17  8
15  22  8
16  17  8
17  23  8
22  24  8
23  25  8
24  25  8
5  13  8
5  15  8
6  18  8
6  20  8
7  16  8
7  20  8

$$$$