
 CHEMBL404490

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.2223    0.2786   -3.4807 C   0  0  0  0  0
    3.8920    0.4094   -2.1195 C   0  0  0  0  0
    3.6669    1.7719   -1.4091 C   0  0  0  0  0
    2.2076    1.9914   -1.1431 C   0  0  0  0  0
    1.2440    1.2654   -0.4696 C   0  0  0  0  0
    0.0371    1.9946   -0.5909 C   0  0  0  0  0
    0.3338    3.1253   -1.3199 C   0  0  0  0  0
    1.6530    3.1257   -1.6624 O   0  0  0  0  0
   -0.7574    4.3752   -1.7642 Cl  0  0  0  0  0
    4.4501    1.7312   -0.1697 N   0  0  0  0  0
    5.4170    2.5533    0.1860 C   0  0  0  0  0
    5.8937    3.8359    0.0048 C   0  0  0  0  0
    7.0314    3.5925    0.9382 C   0  0  0  0  0
    7.9840    4.1474    1.4250 O   0  0  0  0  0
    6.5027    2.2304    1.1481 C   0  0  0  0  0
    6.8722    1.2895    1.8004 O   0  0  0  0  0
    5.5367    4.9283   -0.6377 N   0  0  0  0  0
    6.1996    6.1806   -0.7678 C   0  0  0  0  0
    7.5904    6.3254   -0.6916 C   0  0  0  0  0
    8.1946    7.5824   -0.7832 C   0  0  0  0  0
    7.4168    8.7138   -1.0081 C   0  0  0  0  0
    6.0258    8.5990   -1.1280 C   0  0  0  0  0
    5.4222    7.3461   -0.9419 C   0  0  0  0  0
    4.0558    7.1819   -0.8973 O   0  0  0  0  0
    5.2912    9.8528   -1.4303 C   0  0  0  0  0
    5.5935   10.8470   -0.7715 O   0  0  0  0  0
    4.3321    9.8872   -2.4453 N   0  0  0  0  0
    3.7159   11.1689   -2.7569 C   0  0  0  0  0
    4.0344    8.8084   -3.3811 C   0  0  0  0  0
    3.4023   -0.7238   -3.8850 H   0  0  0  0  0
    3.6271    1.0063   -4.1894 H   0  0  0  0  0
    2.1387    0.4150   -3.4194 H   0  0  0  0  0
    4.9696    0.2448   -2.2494 H   0  0  0  0  0
    3.5375   -0.4114   -1.4802 H   0  0  0  0  0
    4.0398    2.5678   -2.0653 H   0  0  0  0  0
    1.3946    0.3222    0.0377 H   0  0  0  0  0
   -0.9333    1.7313   -0.1942 H   0  0  0  0  0
    4.3786    0.8252    0.2977 H   0  0  0  0  0
    4.5738    5.0277   -0.9749 H   0  0  0  0  0
    8.2425    5.4660   -0.5731 H   0  0  0  0  0
    9.2744    7.6739   -0.6892 H   0  0  0  0  0
    7.8964    9.6879   -1.0924 H   0  0  0  0  0
    3.6559    8.0539   -0.7172 H   0  0  0  0  0
    4.1955   11.5669   -3.6577 H   0  0  0  0  0
    3.8365   11.8948   -1.9491 H   0  0  0  0  0
    2.6493   11.0207   -2.9473 H   0  0  0  0  0
    4.8140    8.0468   -3.4016 H   0  0  0  0  0
    3.9344    9.2169   -4.3909 H   0  0  0  0  0
    3.0789    8.3615   -3.0887 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL404490

>  <PubChem CID>
44446639

>  <Formula>
C20H20ClN3O5

>  <Molecular Weight>
417.846000

>  <IUPAC Name>
3-[[2-[[(1R)-1-(5-chlorofuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=C(O1)Cl)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC=C(O1)Cl)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H20ClN3O5/c1-4-11(13-8-9-14(21)29-13)22-15-16(19(27)18(15)26)23-12-7-5-6-10(17(12)25)20(28)24(2)3/h5-9,11,22-23,25H,4H2,1-3H3/t11-/m1/s1

>  <InChI Key>
GYUXYROXDXSLDH-LLVKDONJSA-N

