
 SR-01000697372

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.1181    0.6114   -3.1016 C   0  0  0  0  0
    1.3263    1.0733   -1.6765 C   0  0  0  0  0
    0.7033    0.5761   -0.6492 N   0  0  0  0  0
   -0.1477   -0.4636   -0.8051 N   0  0  0  0  0
   -0.9150   -0.9868    0.2216 C   0  0  0  0  0
   -1.7315   -1.8749   -0.0206 O   0  0  0  0  0
   -0.7940   -0.4553    1.6126 C   0  0  0  0  0
   -1.9439   -0.4637    2.4161 C   0  0  0  0  0
   -1.9002    0.0393    3.7188 C   0  0  0  0  0
   -0.7074    0.5448    4.2218 C   0  0  0  0  0
    0.4520    0.5305    3.4544 C   0  0  0  0  0
    0.4100    0.0150    2.1550 C   0  0  0  0  0
   -0.7129    1.0477    5.4886 O   0  0  0  0  0
    2.3210    2.1580   -1.4064 C   0  0  0  0  0
    3.4559    2.3362   -2.2056 C   0  0  0  0  0
    4.4088    3.3246   -1.8958 C   0  0  0  0  0
    4.2340    4.1047   -0.7388 C   0  0  0  0  0
    3.0964    3.9227    0.0583 C   0  0  0  0  0
    2.1454    2.9585   -0.2733 C   0  0  0  0  0
    5.4107    5.3354   -0.2085 S   0  0  0  0  0
    6.6625    5.2620   -1.4767 C   0  0  0  0  0
    7.7471    6.1454   -1.3642 C   0  0  0  0  0
    8.7650    6.1479   -2.3173 C   0  0  0  0  0
    8.7105    5.2619   -3.3874 C   0  0  0  0  0
    7.6369    4.3768   -3.5046 C   0  0  0  0  0
    6.5930    4.3760   -2.5648 C   0  0  0  0  0
    5.5572    3.4329   -2.7025 N   0  0  0  0  0
    1.5534    1.3021   -3.8271 H   0  0  0  0  0
    0.0472    0.5567   -3.3192 H   0  0  0  0  0
    1.5656   -0.3777   -3.2320 H   0  0  0  0  0
   -0.3140   -0.8705   -1.7180 H   0  0  0  0  0
   -2.8806   -0.8561    2.0258 H   0  0  0  0  0
   -2.7946    0.0389    4.3353 H   0  0  0  0  0
    1.3922    0.9088    3.8429 H   0  0  0  0  0
    1.3297   -0.0168    1.5778 H   0  0  0  0  0
    0.1735    1.3890    5.6914 H   0  0  0  0  0
    3.6324    1.6866   -3.0576 H   0  0  0  0  0
    2.9479    4.5226    0.9539 H   0  0  0  0  0
    1.2766    2.8278    0.3694 H   0  0  0  0  0
    7.8065    6.8381   -0.5275 H   0  0  0  0  0
    9.6000    6.8368   -2.2188 H   0  0  0  0  0
    9.5058    5.2540   -4.1285 H   0  0  0  0  0
    7.6224    3.6829   -4.3410 H   0  0  0  0  0
    5.4972    2.9963   -3.6130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 14  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 27  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
SR-01000697372

>  <PubChem CID>
9663733

>  <Formula>
C21H17N3O2S

>  <Molecular Weight>
375.446000

>  <IUPAC Name>
4-hydroxy-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=NNC(=O)C1=CC=C(C=C1)O)C2=CC3=C(C=C2)SC4=CC=CC=C4N3

>  <Isomeric SMILES>
C/C(=N\NC(=O)C1=CC=C(C=C1)O)/C2=CC3=C(C=C2)SC4=CC=CC=C4N3

>  <InChI Std. ID>
InChI=1S/C21H17N3O2S/c1-13(23-24-21(26)14-6-9-16(25)10-7-14)15-8-11-20-18(12-15)22-17-4-2-3-5-19(17)27-20/h2-12,22,25H,1H3,(H,24,26)/b23-13+

>  <InChI Key>
ADFBGCZUZKLTKQ-YDZHTSKRSA-N

