16760633
  -OEChem-10101305022D

 47 47  0     1  0  0  0  0  0999 V2000
    7.3866    2.2118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    4.7335    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    3.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    3.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    3.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    2.7951    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.6675    0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    6.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    2.3612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0685    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    5.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    5.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    4.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    6.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    6.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    2.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    2.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    2.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    0.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    1.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    0.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    3.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    4.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    6.6051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    7.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    7.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    4.9622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    3.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    3.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866    2.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866    4.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  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 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACx8AAAHAQQQAAADCjBWgQ+gdLIEAKgAjBnRHDCgDAxACAI2LgoRJgIYOLA0ZGUIAhgkADIyAcQgMAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
BFOPDSJOLUQULZ-FFXKMJQXSA-N

> <PUBCHEM_EXACT_MASS>
391.088803

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23Cl2N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.34372

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)C.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)C.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.088803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
16  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  21  8
8  22  8
8  23  8
9  14  5

$$$$