
 UNII-A9T9WVAH03

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.2683    0.0287   -0.3842 C   0  0  0  0  0
    1.5493    0.1928    0.4136 C   0  0  0  0  0
    2.4121    1.3435   -0.1117 C   0  0  0  0  0
    3.6447    1.5111    0.7693 C   0  0  0  0  0
    4.5072    2.6655    0.3820 C   0  0  0  0  0
    4.1248    3.9269    0.4169 N   0  0  0  0  0
    5.2775    4.6607    0.4445 C   0  0  0  0  0
    6.3833    3.8363    0.4099 C   0  0  0  0  0
    5.8651    2.5871    0.1286 N   0  0  0  0  0
    6.5943    1.4090   -0.3433 C   0  0  0  0  0
    6.1681    1.0176   -1.7562 C   0  0  0  0  0
    6.4947    1.9196   -2.7858 C   0  0  0  0  0
    6.0732    1.7027   -4.0910 C   0  0  0  0  0
    5.2995    0.5796   -4.4069 C   0  0  0  0  0
    4.9639   -0.3726   -3.4064 C   0  0  0  0  0
    4.1872   -1.5296   -3.6731 C   0  0  0  0  0
    3.8788   -2.4666   -2.6900 C   0  0  0  0  0
    4.3656   -2.2913   -1.4100 C   0  0  0  0  0
    5.1384   -1.1682   -1.1126 C   0  0  0  0  0
    5.4344   -0.1678   -2.0714 C   0  0  0  0  0
    4.8313    0.4509   -5.8172 C   0  0  0  0  0
    3.7812   -0.0115   -6.2165 O   0  0  0  0  0
    5.7532    0.9090   -6.6881 O   0  0  0  0  0
    7.7282    4.0361    0.7966 C   0  0  0  0  0
    8.5737    4.9037    0.2121 C   0  0  0  0  0
    8.3868    5.6188   -1.1038 C   0  0  0  0  0
    8.0855    7.0926   -1.0337 C   0  0  0  0  0
    8.9406    8.1338   -0.7236 C   0  0  0  0  0
    8.2972    9.4040   -0.7857 C   0  0  0  0  0
    6.9759    9.2941   -1.1535 C   0  0  0  0  0
    6.5222    7.6723   -1.4337 S   0  0  0  0  0
    9.8802    5.1376    0.8713 C   0  0  0  0  0
   10.8817    5.5740    0.3270 O   0  0  0  0  0
    9.8742    4.8849    2.1921 O   0  0  0  0  0
   -0.3210   -0.8015    0.0184 H   0  0  0  0  0
    0.4843   -0.1843   -1.4353 H   0  0  0  0  0
   -0.3437    0.9345   -0.3313 H   0  0  0  0  0
    2.1179   -0.7438    0.3795 H   0  0  0  0  0
    1.2916    0.3721    1.4645 H   0  0  0  0  0
    1.8257    2.2707   -0.1165 H   0  0  0  0  0
    2.7077    1.1487   -1.1492 H   0  0  0  0  0
    4.2136    0.5811    0.8068 H   0  0  0  0  0
    3.3194    1.6910    1.8029 H   0  0  0  0  0
    5.2481    5.7269    0.6257 H   0  0  0  0  0
    6.4647    0.6285    0.4070 H   0  0  0  0  0
    7.6653    1.6424   -0.3590 H   0  0  0  0  0
    7.0642    2.8218   -2.5701 H   0  0  0  0  0
    6.3284    2.4323   -4.8571 H   0  0  0  0  0
    3.7949   -1.7262   -4.6690 H   0  0  0  0  0
    3.2676   -3.3312   -2.9346 H   0  0  0  0  0
    4.1446   -3.0229   -0.6372 H   0  0  0  0  0
    5.5048   -1.1022   -0.0930 H   0  0  0  0  0
    5.3400    0.7588   -7.5637 H   0  0  0  0  0
    8.0245    3.5205    1.7101 H   0  0  0  0  0
    7.6149    5.1112   -1.6959 H   0  0  0  0  0
    9.2988    5.4914   -1.7049 H   0  0  0  0  0
    9.9850    7.9950   -0.4672 H   0  0  0  0  0
    8.7806   10.3504   -0.5769 H   0  0  0  0  0
    6.2538   10.0886   -1.2813 H   0  0  0  0  0
   10.7611    5.1658    2.4994 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 32  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
UNII-A9T9WVAH03

>  <PubChem CID>
9869504

>  <Formula>
C27H26N2O4S

>  <Molecular Weight>
474.575000

>  <IUPAC Name>
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C3=CC=CC=C23)C(=O)O)C=C(CC4=CC=CS4)C(=O)O

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C3=CC=CC=C23)C(=O)O)/C=C(\CC4=CC=CS4)/C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H26N2O4S/c1-2-3-10-25-28-16-20(14-19(26(30)31)15-21-7-6-13-34-21)29(25)17-18-11-12-24(27(32)33)23-9-5-4-8-22(18)23/h4-9,11-14,16H,2-3,10,15,17H2,1H3,(H,30,31)(H,32,33)/b19-14+

>  <InChI Key>
FDCUUQDMGDDHFO-XMHGGMMESA-N

