
 CHEMBL66457

 66 68  0  0  0  0  0  0  0  0999 V2000
   -1.7257   -3.8554   -2.2520 C   0  0  0  0  0
   -0.4220   -4.1065   -3.0152 C   0  0  0  0  0
   -0.7334   -4.7791   -4.3575 C   0  0  0  0  0
    0.3863   -2.8122   -3.2578 C   0  0  0  0  0
    0.7956   -2.0644   -1.9750 C   0  0  0  0  0
    1.6300   -0.7791   -2.2049 C   0  0  0  0  0
    3.0111   -1.0651   -2.8270 C   0  0  0  0  0
    4.0198    0.0725   -2.5496 C   0  0  0  0  0
    5.4956   -0.2893   -2.8899 C   0  0  0  0  0
    6.0795   -1.2521   -1.8342 C   0  0  0  0  0
    7.5573   -1.5220   -2.0071 C   0  0  0  0  0
    7.9925   -2.5974   -2.7946 C   0  0  0  0  0
    9.3542   -2.8501   -2.9597 C   0  0  0  0  0
   10.2947   -2.0340   -2.3360 C   0  0  0  0  0
    9.8743   -0.9604   -1.5531 C   0  0  0  0  0
    8.5119   -0.7008   -1.3925 C   0  0  0  0  0
    5.6176   -0.8389   -4.2401 N   0  0  0  0  0
    5.7755   -0.0743   -5.3732 C   0  0  0  0  0
    5.7487    1.1500   -5.3724 O   0  0  0  0  0
    5.9716   -0.8651   -6.6209 C   0  0  0  0  0
    5.8388   -2.2183   -6.5190 N   0  0  0  0  0
    6.0201   -2.9120   -7.6596 C   0  0  0  0  0
    5.8824   -4.2942   -7.6428 C   0  0  0  0  0
    6.0596   -5.0572   -8.7981 C   0  0  0  0  0
    6.3834   -4.4278   -9.9929 C   0  0  0  0  0
    6.5244   -3.0394  -10.0246 C   0  0  0  0  0
    6.3466   -2.2668   -8.8833 C   0  0  0  0  0
    6.4844   -0.9268   -8.9572 N   0  0  0  0  0
    6.2868   -0.2344   -7.8080 C   0  0  0  0  0
    3.6164    1.2565   -3.2386 O   0  0  0  0  0
    0.8120    0.2099   -3.0256 C   0  0  0  0  0
    0.8304    0.2819   -4.2493 O   0  0  0  0  0
   -0.0808    0.9462   -2.3024 N   0  0  0  0  0
    0.3842   -5.0031   -2.2468 O   0  0  0  0  0
   -1.5348   -3.5092   -1.2313 H   0  0  0  0  0
   -2.2985   -4.7845   -2.1465 H   0  0  0  0  0
   -2.3566   -3.1212   -2.7632 H   0  0  0  0  0
   -1.2876   -5.7133   -4.2094 H   0  0  0  0  0
    0.1893   -5.0486   -4.8833 H   0  0  0  0  0
   -1.3277   -4.1271   -5.0064 H   0  0  0  0  0
   -0.2031   -2.1475   -3.8996 H   0  0  0  0  0
    1.2990   -3.0704   -3.8091 H   0  0  0  0  0
    1.3653   -2.7403   -1.3255 H   0  0  0  0  0
   -0.1072   -1.7871   -1.4189 H   0  0  0  0  0
    1.7943   -0.3379   -1.2121 H   0  0  0  0  0
    2.9100   -1.2144   -3.9086 H   0  0  0  0  0
    3.3976   -1.9967   -2.4002 H   0  0  0  0  0
    3.9771    0.3317   -1.4851 H   0  0  0  0  0
    6.0777    0.6424   -2.8774 H   0  0  0  0  0
    5.5496   -2.2119   -1.8457 H   0  0  0  0  0
    5.9206   -0.8360   -0.8304 H   0  0  0  0  0
    7.2729   -3.2464   -3.2878 H   0  0  0  0  0
    9.6796   -3.6843   -3.5754 H   0  0  0  0  0
   11.3556   -2.2340   -2.4616 H   0  0  0  0  0
   10.6094   -0.3234   -1.0680 H   0  0  0  0  0
    8.2033    0.1444   -0.7812 H   0  0  0  0  0
    5.5619   -1.8436   -4.3891 H   0  0  0  0  0
    5.6264   -4.7897   -6.7094 H   0  0  0  0  0
    5.9427   -6.1376   -8.7612 H   0  0  0  0  0
    6.5244   -5.0102  -10.9002 H   0  0  0  0  0
    6.7760   -2.5461  -10.9606 H   0  0  0  0  0
    6.3987    0.8425   -7.8749 H   0  0  0  0  0
    4.1135    1.3033   -4.0822 H   0  0  0  0  0
    0.0420    1.0878   -1.3077 H   0  0  0  0  0
   -0.5810    1.6613   -2.8162 H   0  0  0  0  0
   -0.1103   -5.8352   -2.1474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 31  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 30  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 15 16  2  0  0  0
 15 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL66457

>  <PubChem CID>
44309194

>  <Formula>
C26H32N4O4

>  <Molecular Weight>
464.566000

>  <IUPAC Name>
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CCC(CC(C(CC1=CC=CC=C1)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O

>  <Isomeric SMILES>
CC(C)(CC[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O

>  <InChI Std. ID>
InChI=1S/C26H32N4O4/c1-26(2,34)13-12-18(24(27)32)15-23(31)21(14-17-8-4-3-5-9-17)30-25(33)22-16-28-19-10-6-7-11-20(19)29-22/h3-11,16,18,21,23,31,34H,12-15H2,1-2H3,(H2,27,32)(H,30,33)/t18-,21+,23+/m1/s1

>  <InChI Key>
CGQLBSSYXLRPDT-JZWVFAODSA-N

