
 CHEMBL200329

 58 60  0  0  0  0  0  0  0  0999 V2000
   10.6374    4.4098   -9.3553 C   0  0  0  0  0
   10.7975    4.2357   -7.8564 C   0  0  0  0  0
    9.5352    3.8520   -7.3117 O   0  0  0  0  0
    9.5100    3.5833   -5.9693 C   0  0  0  0  0
   10.5319    3.8765   -5.0629 C   0  0  0  0  0
   10.4044    3.5154   -3.7198 C   0  0  0  0  0
    9.2758    2.8115   -3.2963 C   0  0  0  0  0
    8.2153    2.5816   -4.1761 C   0  0  0  0  0
    8.3386    2.9713   -5.5115 C   0  0  0  0  0
    9.2040    2.1954   -1.6321 S   0  0  0  0  0
    9.6325    3.2778   -0.7714 O   0  0  0  0  0
    7.8921    1.5993   -1.4504 O   0  0  0  0  0
   10.3434    0.9343   -1.5721 N   0  0  0  0  0
    9.9941   -0.3883   -2.1351 C   0  0  0  0  0
   10.2701   -0.6027   -3.6115 C   0  0  0  0  0
   10.2613    0.2928   -4.4546 O   0  0  0  0  0
   10.5435   -1.8806   -4.0361 N   0  0  0  0  0
   10.5805   -2.9580   -3.2127 N   0  0  0  0  0
   10.9235   -4.0644   -3.7998 C   0  0  0  0  0
   11.0176   -5.3375   -3.0607 C   0  0  0  0  0
   11.4211   -6.4751   -3.7684 C   0  0  0  0  0
   11.5234   -7.7019   -3.1100 C   0  0  0  0  0
   11.2235   -7.7931   -1.7500 C   0  0  0  0  0
   10.8216   -6.6592   -1.0432 C   0  0  0  0  0
   10.7196   -5.4347   -1.6968 C   0  0  0  0  0
   10.3202   -4.3694   -0.9384 O   0  0  0  0  0
   11.7243    1.2665   -1.3782 C   0  0  0  0  0
   12.1647    1.5379   -0.0817 C   0  0  0  0  0
   13.4829    1.9402    0.1485 C   0  0  0  0  0
   14.3789    2.0747   -0.9176 C   0  0  0  0  0
   13.9356    1.7979   -2.2147 C   0  0  0  0  0
   12.6197    1.3855   -2.4418 C   0  0  0  0  0
   15.7662    2.5948   -0.6839 C   0  0  0  0  0
   11.5751    4.7443   -9.8084 H   0  0  0  0  0
    9.8558    5.1440   -9.5761 H   0  0  0  0  0
   10.3351    3.4680   -9.8246 H   0  0  0  0  0
   11.1207    5.1900   -7.4259 H   0  0  0  0  0
   11.5494    3.4605   -7.6629 H   0  0  0  0  0
   11.4462    4.3727   -5.3688 H   0  0  0  0  0
   11.2036    3.7523   -3.0223 H   0  0  0  0  0
    7.3140    2.0714   -3.8471 H   0  0  0  0  0
    7.5305    2.7643   -6.2085 H   0  0  0  0  0
    8.9322   -0.6012   -1.9709 H   0  0  0  0  0
   10.5356   -1.1357   -1.5434 H   0  0  0  0  0
   10.7308   -1.9776   -5.0301 H   0  0  0  0  0
   11.1643   -4.0987   -4.8787 H   0  0  0  0  0
   11.6590   -6.4223   -4.8275 H   0  0  0  0  0
   11.8366   -8.5888   -3.6557 H   0  0  0  0  0
   11.3026   -8.7490   -1.2376 H   0  0  0  0  0
   10.5876   -6.7284    0.0160 H   0  0  0  0  0
   10.2981   -3.5851   -1.5252 H   0  0  0  0  0
   11.4752    1.4615    0.7557 H   0  0  0  0  0
   13.7969    2.1677    1.1649 H   0  0  0  0  0
   14.6055    1.9215   -3.0627 H   0  0  0  0  0
   12.3072    1.2111   -3.4659 H   0  0  0  0  0
   16.4576    2.2253   -1.4485 H   0  0  0  0  0
   16.1482    2.2675    0.2884 H   0  0  0  0  0
   15.7618    3.6891   -0.7136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 27  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL200329

>  <PubChem CID>
135475964

>  <Formula>
C24H25N3O5S

>  <Molecular Weight>
467.540000

>  <IUPAC Name>
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NN=CC2=CC=CC=C2O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N/N=C/C2=CC=CC=C2O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C24H25N3O5S/c1-3-32-21-12-14-22(15-13-21)33(30,31)27(20-10-8-18(2)9-11-20)17-24(29)26-25-16-19-6-4-5-7-23(19)28/h4-16,28H,3,17H2,1-2H3,(H,26,29)/b25-16+

>  <InChI Key>
BMXMBAWTAZIUJK-PCLIKHOPSA-N

