221221
  -OEChem-04242423352D

 36 38  0     1  0  0  0  0  0999 V2000
    4.6660    0.6377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6377    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    4.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    4.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -3.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.6723    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  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
221221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHAQQQAAADAjBWAQwwYJAAAKAAiRCQHDCABAhAgAIiBgIZIgIICLAkZGEIAhgkADIyAcQgIAOAAQAAAACAAAACAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4-dihydro-2<I>H</I>-quinolin-1-ylsulfonyl)aniline

> <PUBCHEM_IUPAC_NAME>
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O2S/c16-13-7-9-14(10-8-13)20(18,19)17-11-3-5-12-4-1-2-6-15(12)17/h1-2,4,6-10H,3,5,11,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
OFHUMRFYQYBKIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
288.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2N(C1)S(=O)(=O)C3=CC=C(C=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2N(C1)S(=O)(=O)C3=CC=C(C=C3)N

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.09324893

> <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>
10  13  8
11  14  8
12  16  8
12  17  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
9  10  8
9  11  8

$$$$