17579278
  -OEChem-05102418362D

 44 46  0     1  0  0  0  0  0999 V2000
    8.9942   -3.0121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.0121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.0121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   -0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.4879    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8602   -0.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.0121    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    1.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    2.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    2.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -1.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -1.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   -1.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    3.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    3.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17579278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxwAAAHgYAQAAADC7B2iY+h5IIFAKgAjBnRHDCiDAxJSAA2nwuzpgNJuLFs5vEMCpkwBHK6Aew0LMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5,6-dichloro-3-pyridyl)sulfonyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5,6-dichloropyridin-3-yl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1<I>H</I>-isoquinoline

> <PUBCHEM_IUPAC_NAME>
2-(5,6-dichloropyridin-3-yl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5,6-bis(chloranyl)pyridin-3-yl]sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5,6-dichloro-3-pyridyl)sulfonyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18Cl2N2O4S/c1-10-13-8-16(25-3)15(24-2)6-11(13)4-5-21(10)26(22,23)12-7-14(18)17(19)20-9-12/h6-10H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDMCBNFAMABHBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
416.0364336

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18Cl2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=CC(=C(C=C2CCN1S(=O)(=O)C3=CC(=C(N=C3)Cl)Cl)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=CC(=C(C=C2CCN1S(=O)(=O)C3=CC(=C(N=C3)Cl)Cl)OC)OC

> <PUBCHEM_CACTVS_TPSA>
77.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.0364336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  15  3
12  14  8
12  16  8
14  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
23  24  8
9  22  8
9  24  8

$$$$