
 BDBM58043

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.3584    1.8099    2.5152 C   0  0  0  0  0
    2.8722    1.6184    1.1309 N   0  0  0  0  0
    1.4397    1.2508    1.0996 C   0  0  0  0  0
    3.2706    2.8780    0.0436 S   0  0  0  0  0
    2.6983    2.5661   -1.2493 O   0  0  0  0  0
    2.9862    4.1309    0.7105 O   0  0  0  0  0
    5.0310    2.7099   -0.1193 C   0  0  0  0  0
    5.5525    1.5080   -0.6025 C   0  0  0  0  0
    6.9350    1.3658   -0.7411 C   0  0  0  0  0
    7.8025    2.4207   -0.4145 C   0  0  0  0  0
    7.2584    3.6199    0.0746 C   0  0  0  0  0
    5.8750    3.7680    0.2219 C   0  0  0  0  0
    9.2405    2.2383   -0.5846 C   0  0  0  0  0
   10.1314    3.2582   -0.8458 C   0  0  0  0  0
   11.7162    2.6291   -0.9950 S   0  0  0  0  0
   11.1162    1.0288   -0.7062 C   0  0  0  0  0
    9.8092    0.9769   -0.5225 N   0  0  0  0  0
   12.0223    0.0101   -0.6992 N   0  0  0  0  0
   11.5672   -1.1008   -0.3544 N   0  0  0  0  0
   12.5993   -2.1475   -0.3408 C   0  0  0  0  0
   12.2343   -3.2803    0.5894 C   0  0  0  0  0
   12.0158   -3.0292    1.9530 C   0  0  0  0  0
   11.6911   -4.0711    2.8224 C   0  0  0  0  0
   11.5861   -5.3668    2.3337 C   0  0  0  0  0
   11.8017   -5.6400    0.9868 C   0  0  0  0  0
   12.1270   -4.5964    0.1159 C   0  0  0  0  0
   11.2652   -6.3549    3.2170 O   0  0  0  0  0
    4.4146    2.0896    2.5322 H   0  0  0  0  0
    3.2688    0.8677    3.0659 H   0  0  0  0  0
    2.7723    2.5741    3.0349 H   0  0  0  0  0
    1.2496    0.4252    1.7933 H   0  0  0  0  0
    1.1577    0.9012    0.1021 H   0  0  0  0  0
    0.8097    2.0981    1.3861 H   0  0  0  0  0
    4.8921    0.6864   -0.8716 H   0  0  0  0  0
    7.3366    0.4245   -1.1148 H   0  0  0  0  0
    7.9000    4.4502    0.3597 H   0  0  0  0  0
    5.4697    4.7045    0.5987 H   0  0  0  0  0
    9.9448    4.3150   -0.9687 H   0  0  0  0  0
   13.5704   -1.7449   -0.0221 H   0  0  0  0  0
   12.7282   -2.5244   -1.3628 H   0  0  0  0  0
   12.0901   -2.0158    2.3424 H   0  0  0  0  0
   11.5175   -3.8705    3.8756 H   0  0  0  0  0
   11.7212   -6.6499    0.5979 H   0  0  0  0  0
   12.2921   -4.8180   -0.9362 H   0  0  0  0  0
   11.2046   -7.1938    2.7321 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  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
BDBM58043

>  <PubChem CID>
91897349

>  <Formula>
C18H18N4O3S2

>  <Molecular Weight>
402.487000

>  <IUPAC Name>
4-[2-[(4-hydroxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)N=NCC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)N=NCC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C18H18N4O3S2/c1-22(2)27(24,25)16-9-5-14(6-10-16)17-12-26-18(20-17)21-19-11-13-3-7-15(23)8-4-13/h3-10,12,23H,11H2,1-2H3

>  <InChI Key>
BCJUERWJFMEYJN-UHFFFAOYSA-N

