
 CID 57035651

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.5065    1.8357   -1.4642 C   0  0  0  0  0
    1.2459    0.4800   -1.6261 C   0  0  0  0  0
   -0.0684    0.0084   -1.5467 C   0  0  0  0  0
   -1.1382    0.8625   -1.3130 C   0  0  0  0  0
   -0.8680    2.2379   -1.1603 C   0  0  0  0  0
    0.4524    2.7160   -1.2307 C   0  0  0  0  0
   -1.9488    3.0989   -0.9452 C   0  0  0  0  0
   -3.2393    2.5837   -0.8980 C   0  0  0  0  0
   -3.4144    1.2146   -1.0466 C   0  0  0  0  0
   -2.3844    0.3602   -1.2466 N   0  0  0  0  0
   -4.7699    0.6493   -1.0154 C   0  0  0  0  0
   -5.0382   -0.6432   -0.7648 C   0  0  0  0  0
   -6.3896   -1.2282   -0.7442 C   0  0  0  0  0
   -6.5336   -2.6056   -0.9809 C   0  0  0  0  0
   -7.7969   -3.2141   -0.9810 C   0  0  0  0  0
   -8.9232   -2.4319   -0.6910 C   0  0  0  0  0
   -8.7944   -1.0682   -0.4364 C   0  0  0  0  0
   -7.5344   -0.4719   -0.4587 C   0  0  0  0  0
   -7.9062   -4.6596   -1.2301 C   0  0  0  0  0
   -8.9475   -5.2006   -1.8786 C   0  0  0  0  0
   -9.0732   -6.6711   -2.0523 C   0  0  0  0  0
   -8.1149   -7.4299   -1.9521 O   0  0  0  0  0
  -10.4157   -7.1881   -2.4271 C   0  0  0  0  0
  -11.6045   -6.7020   -1.8692 C   0  0  0  0  0
  -12.8322   -7.2195   -2.2771 C   0  0  0  0  0
  -12.8806   -8.2341   -3.2377 C   0  0  0  0  0
  -11.7050   -8.7439   -3.7887 C   0  0  0  0  0
  -10.4751   -8.2229   -3.3715 C   0  0  0  0  0
  -11.6154   -9.7247   -4.7357 O   0  0  0  0  0
  -12.8176  -10.3526   -5.2070 C   0  0  0  0  0
  -13.4684   -9.6321   -6.3363 C   0  0  0  0  0
  -14.3711   -8.6447   -6.1915 N   0  0  0  0  0
  -14.6108   -8.3655   -7.4839 N   0  0  0  0  0
  -13.9755   -9.1333   -8.3765 N   0  0  0  0  0
  -13.2313   -9.9533   -7.6481 N   0  0  0  0  0
  -11.5853   -5.7307   -0.9077 O   0  0  0  0  0
    2.5263    2.2075   -1.5225 H   0  0  0  0  0
    2.0593   -0.2157   -1.8145 H   0  0  0  0  0
   -0.2647   -1.0533   -1.6750 H   0  0  0  0  0
    0.6635    3.7755   -1.1080 H   0  0  0  0  0
   -1.7948    4.1671   -0.8209 H   0  0  0  0  0
   -4.0833    3.2453   -0.7366 H   0  0  0  0  0
   -5.5668    1.3551   -1.2220 H   0  0  0  0  0
   -4.2184   -1.3342   -0.5733 H   0  0  0  0  0
   -5.6513   -3.2092   -1.1881 H   0  0  0  0  0
   -9.9137   -2.8782   -0.6454 H   0  0  0  0  0
   -9.6745   -0.4717   -0.2124 H   0  0  0  0  0
   -7.4640    0.5889   -0.2360 H   0  0  0  0  0
   -7.1024   -5.2874   -0.8500 H   0  0  0  0  0
   -9.7486   -4.5920   -2.2802 H   0  0  0  0  0
  -13.7658   -6.8452   -1.8665 H   0  0  0  0  0
  -13.8608   -8.5920   -3.5351 H   0  0  0  0  0
   -9.5535   -8.6185   -3.7966 H   0  0  0  0  0
  -13.5189  -10.5565   -4.3895 H   0  0  0  0  0
  -12.5127  -11.3415   -5.5707 H   0  0  0  0  0
  -15.2401   -7.6215   -7.7725 H   0  0  0  0  0
  -12.4806   -5.6125   -0.5481 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 36  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 56  1  0  0  0
 34 35  2  0  0  0
 36 57  1  0  0  0
M  END

>  <Chemical Name>
CID 57035651

>  <PubChem CID>
57035651

>  <Formula>
C28H21N5O3

>  <Molecular Weight>
475.508000

>  <IUPAC Name>
1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-(2-quinolin-2-ylethenyl)phenyl]prop-2-en-1-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C=CC3=CC(=CC=C3)C=CC(=O)C4=C(C=CC(=C4)OCC5=NNN=N5)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC(=N2)C=CC3=CC(=CC=C3)C=CC(=O)C4=C(C=CC(=C4)OCC5=NNN=N5)O

>  <InChI Std. ID>
InChI=1S/C28H21N5O3/c34-26(24-17-23(13-15-27(24)35)36-18-28-30-32-33-31-28)14-9-20-5-3-4-19(16-20)8-11-22-12-10-21-6-1-2-7-25(21)29-22/h1-17,35H,18H2,(H,30,31,32,33)

>  <InChI Key>
HWJRCRHRKQMNQM-UHFFFAOYSA-N

