
 SMR000160814

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.6241    1.9212   -1.8350 C   0  0  0  0  0
    2.2407    2.6782   -0.8412 C   0  0  0  0  0
    3.2738    2.1259   -0.0785 C   0  0  0  0  0
    3.6752    0.8017   -0.2835 C   0  0  0  0  0
    3.0517    0.0501   -1.2831 C   0  0  0  0  0
    2.0353    0.6103   -2.0611 C   0  0  0  0  0
    4.7301    0.3011    0.5057 N   0  0  0  0  0
    5.0384   -1.0348    0.6946 C   0  0  0  0  0
    4.3386   -1.9883    0.3609 O   0  0  0  0  0
    6.3713   -1.2619    1.4080 C   0  0  0  0  0
    7.5022   -0.9203    0.6215 O   0  0  0  0  0
    7.8030   -1.6928   -0.4713 C   0  0  0  0  0
    8.7861   -1.1938   -1.3420 C   0  0  0  0  0
    9.1627   -1.9021   -2.4869 C   0  0  0  0  0
    8.5488   -3.1207   -2.7783 C   0  0  0  0  0
    7.5762   -3.6359   -1.9231 C   0  0  0  0  0
    7.2140   -2.9283   -0.7688 C   0  0  0  0  0
    8.9701   -3.8397   -3.9956 C   0  0  0  0  0
    8.3377   -4.8747   -4.4571 N   0  0  0  0  0
    8.8971   -5.4723   -5.5645 N   0  0  0  0  0
   10.2570   -5.7499   -5.7106 C   0  0  0  0  0
   11.1220   -5.4095   -4.9049 O   0  0  0  0  0
   10.5747   -6.4848   -6.9179 C   0  0  0  0  0
   11.7906   -6.9406   -7.3932 C   0  0  0  0  0
   11.5419   -7.5601   -8.6427 C   0  0  0  0  0
   12.3257   -8.1959   -9.6210 C   0  0  0  0  0
   11.6939   -8.6918  -10.7700 C   0  0  0  0  0
   10.3136   -8.5605  -10.9460 C   0  0  0  0  0
    9.5167   -7.9321   -9.9824 C   0  0  0  0  0
   10.1725   -7.4500   -8.8521 C   0  0  0  0  0
    9.5808   -6.8068   -7.8062 O   0  0  0  0  0
    9.6425    0.4736   -1.0191 Br  0  0  0  0  0
    0.8269    2.3514   -2.4354 H   0  0  0  0  0
    1.9165    3.6996   -0.6595 H   0  0  0  0  0
    3.7363    2.7358    0.6923 H   0  0  0  0  0
    3.3611   -0.9679   -1.5024 H   0  0  0  0  0
    1.5706    0.0189   -2.8460 H   0  0  0  0  0
    5.2636    0.9789    1.0359 H   0  0  0  0  0
    6.4382   -2.2861    1.7918 H   0  0  0  0  0
    6.3871   -0.6143    2.2934 H   0  0  0  0  0
    9.9240   -1.5004   -3.1504 H   0  0  0  0  0
    7.0992   -4.5898   -2.1402 H   0  0  0  0  0
    6.4607   -3.3804   -0.1302 H   0  0  0  0  0
    9.8499   -3.4181   -4.5138 H   0  0  0  0  0
    8.2555   -6.0145   -6.1378 H   0  0  0  0  0
   12.7415   -6.8204   -6.8920 H   0  0  0  0  0
   13.3993   -8.3002   -9.4947 H   0  0  0  0  0
   12.2894   -9.1848  -11.5359 H   0  0  0  0  0
    9.8497   -8.9532  -11.8487 H   0  0  0  0  0
    8.4466   -7.8210  -10.1065 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
SMR000160814

>  <PubChem CID>
6871588

>  <Formula>
C24H18BrN3O4

>  <Molecular Weight>
492.329000

>  <IUPAC Name>
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylideneamino]-1-benzofuran-2-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=NNC(=O)C3=CC4=CC=CC=C4O3)Br

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)/C=N/NC(=O)C3=CC4=CC=CC=C4O3)Br

>  <InChI Std. ID>
InChI=1S/C24H18BrN3O4/c25-19-12-16(10-11-21(19)31-15-23(29)27-18-7-2-1-3-8-18)14-26-28-24(30)22-13-17-6-4-5-9-20(17)32-22/h1-14H,15H2,(H,27,29)(H,28,30)/b26-14+

>  <InChI Key>
BIOLJPLPUJUMME-VULFUBBASA-N

