
 BDBM79969

 39 42  0  0  0  0  0  0  0  0999 V2000
   -2.1922    0.8940   -1.9302 C   0  0  0  0  0
   -1.5150   -0.3210   -1.8917 C   0  0  0  0  0
   -0.1640   -0.3639   -1.5304 C   0  0  0  0  0
    0.5267    0.8110   -1.1985 C   0  0  0  0  0
   -0.1707    2.0278   -1.2373 C   0  0  0  0  0
   -1.5202    2.0676   -1.6035 C   0  0  0  0  0
    1.9171    0.7727   -0.8347 N   0  0  0  0  0
    2.5999    1.7090   -0.0409 C   0  0  0  0  0
    3.9230    1.3333    0.0563 C   0  0  0  0  0
    4.0704    0.1313   -0.6526 C   0  0  0  0  0
    2.8530   -0.2049   -1.2068 C   0  0  0  0  0
    2.5510   -1.2282   -2.0082 O   0  0  0  0  0
    5.5641   -0.7663   -0.8015 S   0  0  0  0  0
    5.3596   -1.8018    0.5855 C   0  0  0  0  0
    6.2436   -2.7045    0.9641 N   0  0  0  0  0
    5.7274   -3.3220    2.0872 N   0  0  0  0  0
    4.5588   -2.7557    2.3150 C   0  0  0  0  0
    4.2615   -1.7825    1.4048 O   0  0  0  0  0
    3.5870   -3.0138    3.3662 C   0  0  0  0  0
    2.3684   -2.3114    3.4058 C   0  0  0  0  0
    1.4313   -2.5532    4.4139 C   0  0  0  0  0
    1.6975   -3.5009    5.3983 C   0  0  0  0  0
    2.8984   -4.2075    5.3751 C   0  0  0  0  0
    3.8337   -3.9665    4.3677 C   0  0  0  0  0
    4.9809   -4.7142    4.4351 O   0  0  0  0  0
    1.9911    2.7387    0.5452 O   0  0  0  0  0
   -3.2401    0.9264   -2.2156 H   0  0  0  0  0
   -2.0367   -1.2418   -2.1399 H   0  0  0  0  0
    0.3110   -1.3392   -1.4855 H   0  0  0  0  0
    0.3188    2.9738   -1.0268 H   0  0  0  0  0
   -2.0413    3.0209   -1.6403 H   0  0  0  0  0
    4.6884    1.8615    0.6094 H   0  0  0  0  0
    3.3799   -1.7025   -2.2037 H   0  0  0  0  0
    2.1307   -1.5654    2.6487 H   0  0  0  0  0
    0.4943   -2.0013    4.4277 H   0  0  0  0  0
    0.9704   -3.6912    6.1835 H   0  0  0  0  0
    3.1087   -4.9488    6.1419 H   0  0  0  0  0
    5.5681   -4.4892    3.6866 H   0  0  0  0  0
    2.6517    3.2190    1.0751 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 25 38  1  0  0  0
 26 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM79969

>  <PubChem CID>
136664532

>  <Formula>
C18H13N3O4S

>  <Molecular Weight>
367.379000

>  <IUPAC Name>
3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpyrrole-2,5-diol

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C(=CC(=C2O)SC3=NN=C(O3)C4=CC=CC=C4O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C(=CC(=C2O)SC3=NN=C(O3)C4=CC=CC=C4O)O

>  <InChI Std. ID>
InChI=1S/C18H13N3O4S/c22-13-9-5-4-8-12(13)16-19-20-18(25-16)26-14-10-15(23)21(17(14)24)11-6-2-1-3-7-11/h1-10,22-24H

>  <InChI Key>
DDZGCYNBRRDCGO-UHFFFAOYSA-N

