
 MLS000520994

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.6243   -0.1014   -6.0206 C   0  0  0  0  0
    5.4000   -0.1228   -6.6813 C   0  0  0  0  0
    4.2006    0.0091   -5.9745 C   0  0  0  0  0
    4.2651    0.1652   -4.5802 C   0  0  0  0  0
    5.4829    0.1956   -3.8962 C   0  0  0  0  0
    6.6773    0.0575   -4.6320 C   0  0  0  0  0
    5.3899    0.3667   -2.5252 N   0  0  0  0  0
    4.1262    0.4518   -2.1795 C   0  0  0  0  0
    2.9821    0.3415   -3.4445 S   0  0  0  0  0
    3.6666    0.6790   -0.5046 S   0  0  0  0  0
    3.9244    2.4224   -0.4120 C   0  0  0  0  0
    5.1766    3.0611   -0.6183 C   0  0  0  0  0
    5.4015    4.4664   -0.5328 C   0  0  0  0  0
    4.2969    5.3016   -0.2277 C   0  0  0  0  0
    3.0339    4.7277    0.0029 C   0  0  0  0  0
    1.8540    5.2721    0.3332 N   0  0  0  0  0
    0.9563    4.2264    0.4148 O   0  0  0  0  0
    1.5633    3.0136    0.1584 N   0  0  0  0  0
    2.8511    3.2845   -0.0945 C   0  0  0  0  0
    4.4119    6.7280   -0.1364 N   0  0  0  0  0
    3.6849    7.4149   -0.8632 O   0  0  0  0  0
    5.2728    7.1700    0.6425 O   0  0  0  0  0
    6.6350    5.0388   -0.8841 N   0  0  0  0  0
    7.8256    4.2422   -1.1818 C   0  0  0  0  0
    8.8642    5.0914   -1.9203 C   0  0  0  0  0
    9.4734    6.2070   -1.0838 C   0  0  0  0  0
   10.0894    5.6633    0.0738 O   0  0  0  0  0
    7.5477   -0.2095   -6.5852 H   0  0  0  0  0
    5.3733   -0.2462   -7.7623 H   0  0  0  0  0
    3.2460   -0.0104   -6.4920 H   0  0  0  0  0
    7.6312    0.0730   -4.1140 H   0  0  0  0  0
    6.0145    2.4045   -0.8532 H   0  0  0  0  0
    6.8550    5.8511   -0.2985 H   0  0  0  0  0
    7.5732    3.4153   -1.8552 H   0  0  0  0  0
    8.2382    3.8184   -0.2601 H   0  0  0  0  0
    8.4177    5.5226   -2.8244 H   0  0  0  0  0
    9.6703    4.4202   -2.2431 H   0  0  0  0  0
    8.7191    6.9363   -0.7745 H   0  0  0  0  0
   10.2375    6.7316   -1.6670 H   0  0  0  0  0
   10.4906    6.4072    0.5580 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 23 33  1  0  0  0
 24 25  1  0  0  0
 24 34  1  0  0  0
 24 35  1  0  0  0
 25 26  1  0  0  0
 25 36  1  0  0  0
 25 37  1  0  0  0
 26 27  1  0  0  0
 26 38  1  0  0  0
 26 39  1  0  0  0
 27 40  1  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
MLS000520994

>  <PubChem CID>
11957180

>  <Formula>
C16H13N5O4S2

>  <Molecular Weight>
403.431000

>  <IUPAC Name>
3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C(S2)SC3=CC(=C(C4=NON=C34)[N+](=O)[O-])NCCCO

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C(S2)SC3=CC(=C(C4=NON=C34)[N+](=O)[O-])NCCCO

>  <InChI Std. ID>
InChI=1S/C16H13N5O4S2/c22-7-3-6-17-10-8-12(13-14(20-25-19-13)15(10)21(23)24)27-16-18-9-4-1-2-5-11(9)26-16/h1-2,4-5,8,17,22H,3,6-7H2

>  <InChI Key>
BDNBQEJUOYJFPM-UHFFFAOYSA-N

