3547
  -OEChem-10101305022D

 37 39  0     1  0  0  0  0  0999 V2000
    3.1235    0.3573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.6427    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6235   -2.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    2.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -2.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -1.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -2.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -3.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -3.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -3.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    3.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    3.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    4.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.5244    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  4  1  0  0  0  0
  1 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACx8AAAHAQQQAAADADBWgQ8gdLIEAKgAjBnRHDCgDAxAiAI2Lg4ZJgIYOLA0ZGUIAhgkADIyAcQgIAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

> <PUBCHEM_IUPAC_NAME>
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
NGOGFTYYXHNFQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
291.104148

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
291.36868

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.104148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  13  8
12  14  8
13  15  8
13  17  8
14  16  8
15  18  8
15  19  8
16  18  8
17  20  8
6  19  8
6  20  8

$$$$