
 CHEMBL233708

 48 48  0  0  0  0  0  0  0  0999 V2000
    1.9362   -0.2243   -1.7111 C   0  0  0  0  0
    3.0241    0.0850   -0.7351 C   0  0  0  0  0
    3.2822    1.2943   -0.0803 C   0  0  0  0  0
    4.3982    1.0852    0.7039 N   0  0  0  0  0
    4.8386   -0.1975    0.5974 C   0  0  0  0  0
    4.0296   -0.8665   -0.3025 C   0  0  0  0  0
    4.2290   -2.2559   -0.7298 C   0  0  0  0  0
    3.6756   -2.7517   -1.7014 O   0  0  0  0  0
    5.1244   -2.9164    0.0640 O   0  0  0  0  0
    5.5867   -4.2111   -0.3822 C   0  0  0  0  0
    7.1006   -4.1915   -0.1503 C   0  0  0  0  0
    4.8383   -5.3697    0.3534 C   0  0  0  0  0
    4.9557   -5.2506    1.8843 C   0  0  0  0  0
    3.3379   -5.3451   -0.0054 C   0  0  0  0  0
    5.4003   -6.7365   -0.0855 C   0  0  0  0  0
    2.6910    2.6223   -0.0863 C   0  0  0  0  0
    3.2400    3.5663    0.4796 O   0  0  0  0  0
    1.4862    2.7704   -0.7238 N   0  0  0  0  0
    0.7707    4.0350   -0.7174 C   0  0  0  0  0
   -0.1692    4.1403    0.4818 C   0  0  0  0  0
   -1.2016    3.1572    0.3327 O   0  0  0  0  0
   -2.1058    3.1809    1.4286 C   0  0  0  0  0
    1.6408    0.6524   -2.2913 H   0  0  0  0  0
    1.0599   -0.6118   -1.1805 H   0  0  0  0  0
    2.2472   -0.9702   -2.4460 H   0  0  0  0  0
    4.8193    1.8169    1.2650 H   0  0  0  0  0
    5.7122   -0.5263    1.1454 H   0  0  0  0  0
    5.4360   -4.3134   -1.4648 H   0  0  0  0  0
    7.3451   -4.0613    0.9088 H   0  0  0  0  0
    7.5471   -3.3357   -0.6701 H   0  0  0  0  0
    7.5876   -5.0972   -0.5199 H   0  0  0  0  0
    5.9918   -5.3571    2.2210 H   0  0  0  0  0
    4.3736   -6.0344    2.3833 H   0  0  0  0  0
    4.5807   -4.2860    2.2427 H   0  0  0  0  0
    3.1912   -5.3927   -1.0902 H   0  0  0  0  0
    2.8458   -4.4416    0.3687 H   0  0  0  0  0
    2.8117   -6.2014    0.4325 H   0  0  0  0  0
    5.3834   -6.8371   -1.1766 H   0  0  0  0  0
    4.8104   -7.5604    0.3325 H   0  0  0  0  0
    6.4317   -6.8805    0.2523 H   0  0  0  0  0
    0.9293    1.9469   -0.8935 H   0  0  0  0  0
    0.2013    4.0728   -1.6519 H   0  0  0  0  0
    1.4882    4.8620   -0.7086 H   0  0  0  0  0
   -0.6236    5.1371    0.5057 H   0  0  0  0  0
    0.3727    3.9666    1.4185 H   0  0  0  0  0
   -2.8845    2.4355    1.2465 H   0  0  0  0  0
   -2.5769    4.1645    1.5173 H   0  0  0  0  0
   -1.5860    2.9250    2.3566 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233708

>  <PubChem CID>
44430063

>  <Formula>
C16H26N2O4

>  <Molecular Weight>
310.394000

>  <IUPAC Name>
[(2S)-3,3-dimethylbutan-2-yl] 5-(2-methoxyethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(NC=C1C(=O)OC(C)C(C)(C)C)C(=O)NCCOC

>  <Isomeric SMILES>
CC1=C(NC=C1C(=O)O[C@@H](C)C(C)(C)C)C(=O)NCCOC

>  <InChI Std. ID>
InChI=1S/C16H26N2O4/c1-10-12(15(20)22-11(2)16(3,4)5)9-18-13(10)14(19)17-7-8-21-6/h9,11,18H,7-8H2,1-6H3,(H,17,19)/t11-/m0/s1

>  <InChI Key>
BDFFYNNARNJZMD-NSHDSACASA-N

