3064778
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 38 40  0     1  0  0  0  0  0999 V2000
   -0.0172    1.4168    0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    0.0113   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    2.2494    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    0.6541    5.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.0158   -1.3066 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2178    1.2061   -3.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.3221    5.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    3.4250   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    1.1947   -2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    3.3409   -3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.3828   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    2.5629   -4.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    1.6648    1.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.0027    2.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    2.5071    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.2123    3.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.0880    2.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    2.7126    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118    2.0781    3.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    0.5017    4.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -0.5217    3.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    3.9414   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    3.9546   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    0.4955   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    1.8379   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    4.3524   -3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.8604   -2.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.0628   -3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642   -0.4960   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    2.9434   -5.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    2.6280   -3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.1626   -3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    3.0194    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -0.0947    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    3.3827    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    2.2452    4.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.1946    4.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.7862    5.8436 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

$$$$