
 SMR000145689

 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.1719    2.0870   -2.7334 C   0  0  0  0  0
   -3.1465    2.5796   -3.5602 C   0  0  0  0  0
   -1.8128    2.4930   -3.1596 C   0  0  0  0  0
   -1.5521    1.9147   -1.9300 C   0  0  0  0  0
   -2.5511    1.4420   -1.1024 C   0  0  0  0  0
   -3.8785    1.5112   -1.4924 C   0  0  0  0  0
   -1.9215    0.9212    0.1340 C   0  0  0  0  0
   -0.5054    1.0916   -0.0845 O   0  0  0  0  0
   -0.2660    1.6983   -1.2833 C   0  0  0  0  0
    0.8259    1.9618   -1.7506 O   0  0  0  0  0
   -2.3128    1.6341    1.3485 N   0  0  0  0  0
   -2.8719    1.0324    2.4728 C   0  0  0  0  0
   -3.1989   -0.3070    2.7520 C   0  0  0  0  0
   -3.7663   -0.6077    3.9955 C   0  0  0  0  0
   -4.0074    0.3878    4.9354 C   0  0  0  0  0
   -3.6816    1.7159    4.6550 C   0  0  0  0  0
   -3.1007    2.0459    3.4124 C   0  0  0  0  0
   -2.6505    3.2528    2.8237 C   0  0  0  0  0
   -2.1840    2.9939    1.5591 C   0  0  0  0  0
   -1.6832    3.8062    0.6332 O   0  0  0  0  0
   -2.7155    4.5246    3.4042 N   0  0  0  0  0
   -2.0169    4.5866    4.4370 N   0  0  0  0  0
   -2.2317    5.7480    5.1484 C   0  0  0  0  0
   -2.8787    6.7263    4.7818 O   0  0  0  0  0
   -1.6409    5.7453    6.5188 C   0  0  0  0  0
   -0.5655    4.9069    6.8461 C   0  0  0  0  0
   -0.0518    4.9084    8.1444 C   0  0  0  0  0
   -0.6152    5.7361    9.1096 C   0  0  0  0  0
   -1.6817    6.5748    8.8001 C   0  0  0  0  0
   -2.1915    6.5839    7.4993 C   0  0  0  0  0
   -0.0866    5.6936   10.3648 O   0  0  0  0  0
   -5.2069    2.1648   -3.0614 H   0  0  0  0  0
   -3.3959    3.0357   -4.5158 H   0  0  0  0  0
   -1.0072    2.8707   -3.7811 H   0  0  0  0  0
   -4.6766    1.1451   -0.8529 H   0  0  0  0  0
   -2.1145   -0.1481    0.2466 H   0  0  0  0  0
   -3.0210   -1.1063    2.0399 H   0  0  0  0  0
   -4.0225   -1.6384    4.2316 H   0  0  0  0  0
   -4.4493    0.1345    5.8958 H   0  0  0  0  0
   -3.8712    2.4905    5.3930 H   0  0  0  0  0
   -1.6819    4.7040    1.0198 H   0  0  0  0  0
   -0.1124    4.2544    6.1032 H   0  0  0  0  0
    0.7849    4.2643    8.4029 H   0  0  0  0  0
   -2.1280    7.2207    9.5500 H   0  0  0  0  0
   -3.0291    7.2353    7.2556 H   0  0  0  0  0
   -0.5690    6.3186   10.9308 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 27 28  2  0  0  0
 27 43  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 44  1  0  0  0
 30 45  1  0  0  0
 31 46  1  0  0  0
M  END

>  <Chemical Name>
SMR000145689

>  <PubChem CID>
4891265

>  <Formula>
C23H15N3O5

>  <Molecular Weight>
413.389000

>  <IUPAC Name>
4-hydroxy-N-[2-hydroxy-1-(3-oxo-1H-2-benzofuran-1-yl)indol-3-yl]iminobenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(OC2=O)N3C4=CC=CC=C4C(=C3O)N=NC(=O)C5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(OC2=O)N3C4=CC=CC=C4C(=C3O)N=NC(=O)C5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C23H15N3O5/c27-14-11-9-13(10-12-14)20(28)25-24-19-17-7-3-4-8-18(17)26(21(19)29)22-15-5-1-2-6-16(15)23(30)31-22/h1-12,22,27,29H

>  <InChI Key>
AATPPZVLYNXMFT-UHFFFAOYSA-N

