
 Substituted Benzene Analog 51

 66 69  0  0  0  0  0  0  0  0999 V2000
    6.9771    5.3914    0.3362 C   0  0  0  0  0
    5.8854    5.1276   -0.4893 C   0  0  0  0  0
    5.7114    3.8541   -1.0334 C   0  0  0  0  0
    6.6321    2.8344   -0.7599 C   0  0  0  0  0
    7.7230    3.1080    0.0768 C   0  0  0  0  0
    7.8947    4.3820    0.6201 C   0  0  0  0  0
    6.4393    1.4537   -1.3381 C   0  0  0  0  0
    5.6568    0.5381   -0.3907 C   0  0  0  0  0
    5.5155   -0.7961   -0.9701 N   0  0  0  0  0
    6.3328   -1.8391   -0.4913 C   0  0  0  0  0
    5.8075   -3.1552   -0.4666 C   0  0  0  0  0
    6.5746   -4.2782   -0.0769 C   0  0  0  0  0
    7.9078   -4.0376    0.3518 C   0  0  0  0  0
    8.4344   -2.7322    0.2854 C   0  0  0  0  0
    7.6666   -1.6543   -0.1480 C   0  0  0  0  0
    8.7786   -5.0660    0.9428 C   0  0  0  0  0
    8.7938   -5.2564    2.3354 C   0  0  0  0  0
    9.6539   -6.1862    2.9217 C   0  0  0  0  0
   10.5074   -6.9438    2.1225 C   0  0  0  0  0
   10.5096   -6.7621    0.7402 C   0  0  0  0  0
    9.6592   -5.8191    0.1563 C   0  0  0  0  0
    5.9810   -5.6765    0.0055 C   0  0  0  0  0
    5.2392   -6.1376   -1.2381 C   0  0  0  0  0
    4.1102   -5.6970   -1.4843 O   0  0  0  0  0
    5.7799   -7.0184   -2.1165 N   0  0  0  0  0
    7.0842   -7.6404   -2.1146 C   0  0  0  0  0
    7.0470   -9.0177   -1.5066 C   0  0  0  0  0
    6.5262  -10.1033   -2.2269 C   0  0  0  0  0
    6.4948  -11.3852   -1.6632 C   0  0  0  0  0
    6.9762  -11.5940   -0.3681 C   0  0  0  0  0
    7.4978  -10.5168    0.3562 C   0  0  0  0  0
    7.5281   -9.2392   -0.2098 C   0  0  0  0  0
    6.9556  -12.9514    0.2470 C   0  0  0  0  0
    6.7536  -13.1377    1.5143 N   0  0  0  0  0
    7.1493  -14.0719   -0.4993 N   0  0  0  0  0
    4.4631   -3.2217   -0.7717 O   0  0  0  0  0
    7.1125    6.3840    0.7574 H   0  0  0  0  0
    5.1693    5.9145   -0.7109 H   0  0  0  0  0
    4.8546    3.6636   -1.6763 H   0  0  0  0  0
    8.4479    2.3304    0.3072 H   0  0  0  0  0
    8.7458    4.5873    1.2642 H   0  0  0  0  0
    7.4202    1.0261   -1.5777 H   0  0  0  0  0
    5.9163    1.5275   -2.3007 H   0  0  0  0  0
    4.6504    0.9530   -0.2493 H   0  0  0  0  0
    6.1074    0.5060    0.6095 H   0  0  0  0  0
    4.5502   -1.1413   -0.9543 H   0  0  0  0  0
    9.4617   -2.5457    0.5976 H   0  0  0  0  0
    8.1274   -0.6741   -0.1911 H   0  0  0  0  0
    8.1447   -4.6571    2.9739 H   0  0  0  0  0
    9.6678   -6.3076    4.0018 H   0  0  0  0  0
   11.1803   -7.6647    2.5780 H   0  0  0  0  0
   11.1838   -7.3461    0.1179 H   0  0  0  0  0
    9.6948   -5.6655   -0.9203 H   0  0  0  0  0
    5.2651   -5.6919    0.8382 H   0  0  0  0  0
    6.7284   -6.4250    0.2664 H   0  0  0  0  0
    5.1543   -7.2560   -2.8770 H   0  0  0  0  0
    7.8021   -6.9973   -1.6014 H   0  0  0  0  0
    7.4128   -7.7099   -3.1576 H   0  0  0  0  0
    6.1417   -9.9596   -3.2339 H   0  0  0  0  0
    6.0726  -12.2002   -2.2419 H   0  0  0  0  0
    7.9083  -10.6609    1.3510 H   0  0  0  0  0
    7.9445   -8.4221    0.3761 H   0  0  0  0  0
    6.5840  -12.2520    1.9994 H   0  0  0  0  0
    6.8612  -14.0782   -1.4660 H   0  0  0  0  0
    6.9035  -14.9134    0.0115 H   0  0  0  0  0
    4.1971   -4.1247   -1.0363 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
Substituted Benzene Analog 51

>  <PubChem CID>
10994432

>  <Formula>
C30H30N4O2

>  <Molecular Weight>
478.596000

>  <IUPAC Name>
N-[(4-carbamimidoylphenyl)methyl]-2-[2-hydroxy-6-phenyl-3-(2-phenylethylamino)phenyl]acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC2=C(C(=C(C=C2)C3=CC=CC=C3)CC(=O)NCC4=CC=C(C=C4)C(=N)N)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC2=C(C(=C(C=C2)C3=CC=CC=C3)CC(=O)NCC4=CC=C(C=C4)C(=N)N)O

>  <InChI Std. ID>
InChI=1S/C30H30N4O2/c31-30(32)24-13-11-22(12-14-24)20-34-28(35)19-26-25(23-9-5-2-6-10-23)15-16-27(29(26)36)33-18-17-21-7-3-1-4-8-21/h1-16,33,36H,17-20H2,(H3,31,32)(H,34,35)

>  <InChI Key>
BMKZZNQBNUXUQB-UHFFFAOYSA-N

