3064778
  -OEChem-10101305022D

 38 40  0     1  0  0  0  0  0999 V2000
    3.1235   -0.1427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    3.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -1.1427    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6235   -3.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    2.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -3.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -2.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -2.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -3.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -3.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -3.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -3.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.6673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    3.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  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
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3064778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAAwQAAABYAAAACBAAAAHgQQQAAADADB2AQwAYLAAAKIAiFWUHDCABAkAgAIiJkIBMgIYDKA1RGUIQhgkgCIiYcYiICOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_NAME>
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,4-diazepan-1-ylsulfonyl)isocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
307.099062

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
307.36808

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.099062

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
14  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  19  8
7  20  8
7  21  8

$$$$