
 CHEMBL267547

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.1941    1.4322   -5.5856 C   0  0  0  0  0
    5.8510    2.5312   -4.7659 C   0  0  0  0  0
    5.1663    2.7047   -3.4099 C   0  0  0  0  0
    5.9646    3.6396   -2.4977 C   0  0  0  0  0
    5.3900    3.6682   -1.1166 C   0  0  0  0  0
    4.3180    4.3695   -0.7910 N   0  0  0  0  0
    4.0948    4.1347    0.5483 C   0  0  0  0  0
    5.0598    3.2922    1.0339 C   0  0  0  0  0
    5.8861    2.9801   -0.0159 N   0  0  0  0  0
    7.1031    2.1756    0.0380 C   0  0  0  0  0
    6.8545    0.7239   -0.2943 C   0  0  0  0  0
    6.9827    0.2542   -1.6058 C   0  0  0  0  0
    6.6552   -1.0662   -1.9338 C   0  0  0  0  0
    6.2117   -1.9575   -0.9473 C   0  0  0  0  0
    6.1678   -1.5176    0.3775 C   0  0  0  0  0
    6.4741   -0.1886    0.6972 C   0  0  0  0  0
    5.8550   -3.2976   -1.3027 N   0  0  0  0  0
    6.4000   -3.9675   -2.3904 C   0  0  0  0  0
    5.9772   -5.2727   -2.3919 C   0  0  0  0  0
    5.0995   -5.4107   -1.3054 C   0  0  0  0  0
    4.9655   -4.1756   -0.6741 C   0  0  0  0  0
    4.0078   -3.8613    0.3563 C   0  0  0  0  0
    3.6030   -2.7740    0.7371 O   0  0  0  0  0
    3.5003   -4.9845    0.9130 O   0  0  0  0  0
    5.3069    2.6955    2.6066 Cl  0  0  0  0  0
    2.9486    4.7864    1.2351 C   0  0  0  0  0
    2.6304    6.0430    0.6340 O   0  0  0  0  0
    5.6744    1.3518   -6.5657 H   0  0  0  0  0
    4.1304    1.6363   -5.7407 H   0  0  0  0  0
    5.2893    0.4635   -5.0836 H   0  0  0  0  0
    5.8120    3.4754   -5.3213 H   0  0  0  0  0
    6.9091    2.2807   -4.6273 H   0  0  0  0  0
    5.0378    1.7275   -2.9321 H   0  0  0  0  0
    4.1544    3.1033   -3.5579 H   0  0  0  0  0
    5.9313    4.6563   -2.9096 H   0  0  0  0  0
    7.0204    3.3564   -2.4835 H   0  0  0  0  0
    7.5451    2.2733    1.0357 H   0  0  0  0  0
    7.8375    2.6144   -0.6451 H   0  0  0  0  0
    7.3134    0.9166   -2.4016 H   0  0  0  0  0
    6.7085   -1.3519   -2.9811 H   0  0  0  0  0
    5.9167   -2.1853    1.1964 H   0  0  0  0  0
    6.4069    0.1189    1.7386 H   0  0  0  0  0
    7.1065   -3.4844   -3.0500 H   0  0  0  0  0
    6.2656   -6.0349   -3.1042 H   0  0  0  0  0
    4.5510   -6.3062   -1.0361 H   0  0  0  0  0
    2.8503   -4.6363    1.5564 H   0  0  0  0  0
    3.1635    4.9659    2.2923 H   0  0  0  0  0
    2.0628    4.1475    1.1649 H   0  0  0  0  0
    2.9561    5.9594   -0.2854 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  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL267547

>  <PubChem CID>
9886554

>  <Formula>
C20H22ClN3O3

>  <Molecular Weight>
387.864000

>  <IUPAC Name>
1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)N3C=CC=C3C(=O)O)Cl)CO

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)N3C=CC=C3C(=O)O)Cl)CO

>  <InChI Std. ID>
InChI=1S/C20H22ClN3O3/c1-2-3-6-18-22-16(13-25)19(21)24(18)12-14-7-9-15(10-8-14)23-11-4-5-17(23)20(26)27/h4-5,7-11,25H,2-3,6,12-13H2,1H3,(H,26,27)

>  <InChI Key>
DIJMQJXPQOJOMH-UHFFFAOYSA-N

