69451740
  -OEChem-05072417562D

 45 46  0     1  0  0  0  0  0999 V2000
    6.0010   -3.8623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -3.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -3.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    3.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -2.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    5.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -5.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    4.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    3.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
 12  5  1  6  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  2  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  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 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  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 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69451740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAQQAAADCjBngQ8wPLIEACoAzV3VDCCgCAxEiAI2KG4dJgIYPLAkZGUIAhglADIyAcYiIAOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-(8-quinolyl)-6-(sulfamoylamino)hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-(8-quinolinyl)-6-(sulfamoylamino)hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-quinolin-8-yl-6-(sulfamoylamino)hexanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-quinolin-8-yl-6-(sulfamoylamino)hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-quinolin-8-yl-6-(sulfamoylamino)hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-(8-quinolyl)-6-(sulfamoylamino)hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21N5O3S/c16-12(7-1-2-10-19-24(17,22)23)15(21)20-13-8-3-5-11-6-4-9-18-14(11)13/h3-6,8-9,12,19H,1-2,7,10,16H2,(H,20,21)(H2,17,22,23)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNUQHICABGSIHY-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
351.13651072

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)NC(=O)C(CCCCNS(=O)(=O)N)N)N=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)NC(=O)[C@H](CCCCNS(=O)(=O)N)N)N=CC=C2

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.13651072

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  19  8
17  18  8
18  20  8
18  22  8
19  21  8
20  21  8
22  23  8
23  24  8
12  5  6
8  17  8
8  24  8

$$$$