
 BDBM79970

 44 47  0  0  0  0  0  0  0  0999 V2000
   -4.9082   -0.0342    1.5081 C   0  0  0  0  0
   -4.3130   -1.3998    1.1848 C   0  0  0  0  0
   -2.8682   -1.2909    0.7014 C   0  0  0  0  0
   -1.9622   -0.4700    1.6336 C   0  0  0  0  0
   -2.6056    0.8631    2.0505 C   0  0  0  0  0
   -4.0568    0.7375    2.5098 C   0  0  0  0  0
   -1.4691   -1.2468    2.7607 N   0  0  0  0  0
   -0.2041   -1.6796    3.0486 C   0  0  0  0  0
   -0.2337   -2.3930    4.1508 N   0  0  0  0  0
   -1.5447   -2.3911    4.5567 N   0  0  0  0  0
   -2.3028   -1.6959    3.7195 N   0  0  0  0  0
    1.2035   -1.3374    2.1175 S   0  0  0  0  0
    1.1473   -2.7420    1.0749 C   0  0  0  0  0
    1.2021   -4.0750    1.4341 C   0  0  0  0  0
    1.2631   -4.8378    0.2568 N   0  0  0  0  0
    1.1313   -3.9453   -0.8179 C   0  0  0  0  0
    1.0991   -2.6593   -0.3262 C   0  0  0  0  0
    1.0223   -4.3522   -2.0818 O   0  0  0  0  0
    1.4520   -6.2586    0.1586 C   0  0  0  0  0
    1.0550   -7.1167    1.1929 C   0  0  0  0  0
    1.2642   -8.4967    1.0919 C   0  0  0  0  0
    1.8796   -9.0337   -0.0357 C   0  0  0  0  0
    2.2820   -8.1925   -1.0682 C   0  0  0  0  0
    2.0668   -6.8142   -0.9746 C   0  0  0  0  0
    1.2801   -4.6241    2.6482 O   0  0  0  0  0
   -5.0015    0.5497    0.5840 H   0  0  0  0  0
   -5.9208   -0.1602    1.9079 H   0  0  0  0  0
   -4.9178   -1.8856    0.4102 H   0  0  0  0  0
   -4.3683   -2.0449    2.0685 H   0  0  0  0  0
   -2.4557   -2.2956    0.5477 H   0  0  0  0  0
   -2.8768   -0.8050   -0.2835 H   0  0  0  0  0
   -1.0751   -0.2059    1.0467 H   0  0  0  0  0
   -2.0123    1.3498    2.8341 H   0  0  0  0  0
   -2.5853    1.5368    1.1831 H   0  0  0  0  0
   -4.1020    0.2460    3.4876 H   0  0  0  0  0
   -4.4794    1.7395    2.6495 H   0  0  0  0  0
    1.0387   -1.7604   -0.9245 H   0  0  0  0  0
    0.8973   -3.5681   -2.6442 H   0  0  0  0  0
    0.5485   -6.7468    2.0795 H   0  0  0  0  0
    0.9428   -9.1510    1.8982 H   0  0  0  0  0
    2.0473  -10.1047   -0.1082 H   0  0  0  0  0
    2.7739   -8.6039   -1.9458 H   0  0  0  0  0
    2.4318   -6.1921   -1.7865 H   0  0  0  0  0
    1.1510   -3.9200    3.3148 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  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 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
BDBM79970

>  <PubChem CID>
136664533

>  <Formula>
C17H19N5O2S

>  <Molecular Weight>
357.432000

>  <IUPAC Name>
3-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpyrrole-2,5-diol

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)N2C(=NN=N2)SC3=C(N(C(=C3)O)C4=CC=CC=C4)O

>  <Isomeric SMILES>
C1CCC(CC1)N2C(=NN=N2)SC3=C(N(C(=C3)O)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C17H19N5O2S/c23-15-11-14(16(24)21(15)12-7-3-1-4-8-12)25-17-18-19-20-22(17)13-9-5-2-6-10-13/h1,3-4,7-8,11,13,23-24H,2,5-6,9-10H2

>  <InChI Key>
AWFKRCSXWSVESV-UHFFFAOYSA-N

