
 AC1O3J72

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.1307    2.3660    8.4604 C   0  0  0  0  0
    5.8879    2.0510    7.0966 O   0  0  0  0  0
    6.7583    2.5623    6.1525 C   0  0  0  0  0
    7.9338    3.3372    6.3681 C   0  0  0  0  0
    8.6099    3.7159    5.1859 C   0  0  0  0  0
    8.1939    3.3699    3.8982 C   0  0  0  0  0
    7.0500    2.6048    3.7287 C   0  0  0  0  0
    6.3349    2.2064    4.8531 C   0  0  0  0  0
    6.6376    2.2410    2.3749 C   0  0  0  0  0
    6.8849    1.0611    1.8006 C   0  0  0  0  0
    6.5724    0.8248    0.3739 C   0  0  0  0  0
    5.9577    1.5527   -0.3938 O   0  0  0  0  0
    7.0672   -0.4132    0.0072 N   0  0  0  0  0
    7.5403   -1.2595    0.9907 C   0  0  0  0  0
    7.9305   -2.8681    0.8184 S   0  0  0  0  0
    7.6332   -0.3431    2.4846 S   0  0  0  0  0
    6.8093   -0.8141   -1.3296 N   0  0  0  0  0
    6.3217   -1.7207   -1.3162 H   0  0  0  0  0
    6.1845   -0.1016   -1.7563 H   0  0  0  0  0
    8.0187   -0.9046   -2.1524 C   0  0  0  0  0
    9.1602   -0.1346   -1.9072 C   0  0  0  0  0
   10.2872   -0.2908   -2.7177 C   0  0  0  0  0
   10.2640   -1.1863   -3.7856 C   0  0  0  0  0
    9.1139   -1.9264   -4.0523 C   0  0  0  0  0
    7.9895   -1.7873   -3.2369 C   0  0  0  0  0
    8.4171    3.7063    7.4914 O   0  0  0  0  0
    5.3282    1.9039    9.0459 H   0  0  0  0  0
    6.0684    3.4432    8.6457 H   0  0  0  0  0
    7.0658    1.9228    8.8169 H   0  0  0  0  0
    9.5151    4.3170    5.2902 H   0  0  0  0  0
    8.7835    3.7119    3.0553 H   0  0  0  0  0
    5.4295    1.6147    4.7553 H   0  0  0  0  0
    6.1673    3.0531    1.8228 H   0  0  0  0  0
    9.2216    0.5872   -1.0977 H   0  0  0  0  0
   11.1900    0.2865   -2.5190 H   0  0  0  0  0
   11.1456   -1.3046   -4.4145 H   0  0  0  0  0
    9.1004   -2.6151   -4.8960 H   0  0  0  0  0
    7.1093   -2.3804   -3.4720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 22 35  1  0  0  0
 23 24  1  0  0  0
 23 36  1  0  0  0
 24 25  2  0  0  0
 24 37  1  0  0  0
 25 38  1  0  0  0
M  CHG  2  17   1  26  -1
M  END

>  <Chemical Name>
AC1O3J72

>  <PubChem CID>
6282363

>  <Formula>
C17H14N2O3S2

>  <Molecular Weight>
358.430000

>  <IUPAC Name>
2-methoxy-4-[(Z)-[4-oxo-3-(phenylazaniumyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)[NH2+]C3=CC=CC=C3)[O-]

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=S)S2)[NH2+]C3=CC=CC=C3)[O-]

>  <InChI Std. ID>
InChI=1S/C17H14N2O3S2/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19(17(23)24-15)18-12-5-3-2-4-6-12/h2-10,18,20H,1H3/b15-10-

>  <InChI Key>
FDFHGZDQTBXWIJ-GDNBJRDFSA-N

