16192670
  -OEChem-04262417142D

 62 64  0     0  0  0  0  0  0999 V2000
   10.9455    7.0789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   13.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   13.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   14.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   14.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4859    3.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    0.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997   13.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   14.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   14.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    7.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  2 32  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 30  2  0  0  0  0
  8 14  1  0  0  0  0
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  8 42  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 45  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 31  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 24  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16192670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx/AAAHgQQAAAADAzF3ga+x/LIFAisAzV3VACDiKA1KjBI2Dk/bNgOJvLk9duFNShm1Bn46Yfd0IMOAQCAAgQCEAACAQAECAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(5-quinolyl)butanediamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[2,5-dimethoxy-4-[[oxo(thiophen-2-yl)methyl]amino]phenyl]-N-(5-quinolinyl)butanediamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-<I>N</I>-quinolin-5-ylbutanediamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-quinolin-5-ylbutanediamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[2,5-dimethoxy-4-(thiophen-2-ylcarbonylamino)phenyl]-N-quinolin-5-yl-butanediamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[2,5-dimethoxy-4-(2-thenoylamino)phenyl]-N-(5-quinolyl)succinamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24N4O5S.ClH/c1-34-21-15-20(30-26(33)23-9-5-13-36-23)22(35-2)14-19(21)29-25(32)11-10-24(31)28-18-8-3-7-17-16(18)6-4-12-27-17;/h3-9,12-15H,10-11H2,1-2H3,(H,28,31)(H,29,32)(H,30,33);1H

> <PUBCHEM_IUPAC_INCHIKEY>
PARRCIATJBQEFU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
540.1234188

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25ClN4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
541.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1NC(=O)CCC(=O)NC2=CC=CC3=C2C=CC=N3)OC)NC(=O)C4=CC=CS4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1NC(=O)CCC(=O)NC2=CC=CC3=C2C=CC=N3)OC)NC(=O)C4=CC=CS4.Cl

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.1234188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  24  8
11  31  8
14  17  8
14  21  8
15  16  8
15  25  8
16  24  8
16  26  8
17  23  8
19  22  8
19  23  8
2  32  8
2  37  8
21  22  8
24  27  8
25  28  8
26  29  8
27  28  8
29  31  8
32  35  8
35  36  8
36  37  8

$$$$