
 CHEMBL459142

 66 69  0  0  0  0  0  0  0  0999 V2000
    5.4451    2.2577    5.2022 C   0  0  0  0  0
    4.1049    2.8439    4.7830 C   0  0  0  0  0
    4.2074    3.5851    3.4749 C   0  0  0  0  0
    4.0212    2.9141    2.2604 C   0  0  0  0  0
    4.1599    3.5916    1.0469 C   0  0  0  0  0
    4.4858    4.9539    1.0255 C   0  0  0  0  0
    4.6699    5.6241    2.2426 C   0  0  0  0  0
    4.5335    4.9460    3.4554 C   0  0  0  0  0
    4.7153    5.6712   -0.2894 C   0  0  0  0  0
    6.1104    5.5881   -0.6910 N   0  0  0  0  0
    6.9803    6.5517   -0.2429 C   0  0  0  0  0
    6.5875    7.5429    0.3677 O   0  0  0  0  0
    8.3052    6.3754   -0.4790 N   0  0  0  0  0
    8.7419    5.4044   -1.2089 C   0  0  0  0  0
    7.8777    4.4946   -1.7753 N   0  0  0  0  0
    6.5223    4.5555   -1.4937 C   0  0  0  0  0
    5.7260    3.7186   -1.9295 O   0  0  0  0  0
    8.3055    3.4202   -2.6726 C   0  0  0  0  0
    8.2731    3.8346   -4.1281 C   0  0  0  0  0
    9.3623    4.4823   -4.7228 C   0  0  0  0  0
    9.3079    4.8711   -6.0639 C   0  0  0  0  0
    8.1654    4.6363   -6.8301 C   0  0  0  0  0
    7.0778    3.9887   -6.2476 C   0  0  0  0  0
    7.1310    3.5942   -4.9060 C   0  0  0  0  0
    8.2406    5.0749   -8.1229 O   0  0  0  0  0
    7.0222    5.1015   -8.8563 C   0  0  0  0  0
   10.1014    5.2966   -1.3934 N   0  0  0  0  0
   11.0537    6.0310   -0.5550 C   0  0  0  0  0
   11.2484    5.3229    0.7963 C   0  0  0  0  0
   12.1930    6.0170    1.6544 N   0  0  0  0  0
   11.9232    7.1773    2.2881 C   0  0  0  0  0
   12.8269    8.0743    2.5582 N   0  0  0  0  0
   12.0518    9.1503    3.2434 C   0  0  0  0  0
   10.6821    8.5501    3.5753 C   0  0  0  0  0
   10.6502    7.4133    2.6840 N   0  0  0  0  0
    5.3455    1.7271    6.1542 H   0  0  0  0  0
    6.2000    3.0415    5.3279 H   0  0  0  0  0
    5.8196    1.5488    4.4559 H   0  0  0  0  0
    3.7359    3.5205    5.5633 H   0  0  0  0  0
    3.3601    2.0435    4.6970 H   0  0  0  0  0
    3.7781    1.8539    2.2508 H   0  0  0  0  0
    4.0272    3.0438    0.1154 H   0  0  0  0  0
    4.9403    6.6792    2.2549 H   0  0  0  0  0
    4.6958    5.4865    4.3853 H   0  0  0  0  0
    4.4057    6.7193   -0.1942 H   0  0  0  0  0
    4.0693    5.2372   -1.0623 H   0  0  0  0  0
    7.6666    2.5385   -2.5338 H   0  0  0  0  0
    9.3097    3.0709   -2.4145 H   0  0  0  0  0
   10.2631    4.7008   -4.1565 H   0  0  0  0  0
   10.1604    5.3749   -6.5135 H   0  0  0  0  0
    6.1740    3.7722   -6.8070 H   0  0  0  0  0
    6.2647    3.0980   -4.4699 H   0  0  0  0  0
    7.2228    5.5805   -9.8195 H   0  0  0  0  0
    6.2609    5.6969   -8.3408 H   0  0  0  0  0
    6.6624    4.0873   -9.0568 H   0  0  0  0  0
   10.4844    4.4510   -1.7861 H   0  0  0  0  0
   10.7375    7.0717   -0.4182 H   0  0  0  0  0
   12.0131    6.0728   -1.0840 H   0  0  0  0  0
   11.6348    4.3127    0.6147 H   0  0  0  0  0
   10.2884    5.1847    1.3064 H   0  0  0  0  0
   13.1534    6.0065    1.3247 H   0  0  0  0  0
   12.5708    9.4801    4.1487 H   0  0  0  0  0
   11.9538   10.0050    2.5648 H   0  0  0  0  0
    9.8611    9.2475    3.3904 H   0  0  0  0  0
   10.6465    8.2145    4.6175 H   0  0  0  0  0
   10.1445    6.6062    3.0229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL459142

>  <PubChem CID>
25138122

>  <Formula>
C25H31N7O3

>  <Molecular Weight>
477.569000

>  <IUPAC Name>
6-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylamino]-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4-dione

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=C(C=C1)CN2C(=O)N=C(N(C2=O)CC3=CC=C(C=C3)OC)NCCNC4=NCCN4

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)CN2C(=O)N=C(N(C2=O)CC3=CC=C(C=C3)OC)NCCNC4=NCCN4

>  <InChI Std. ID>
InChI=1S/C25H31N7O3/c1-3-18-4-6-19(7-5-18)17-32-24(33)30-23(29-15-14-28-22-26-12-13-27-22)31(25(32)34)16-20-8-10-21(35-2)11-9-20/h4-11H,3,12-17H2,1-2H3,(H2,26,27,28)(H,29,30,33)

>  <InChI Key>
IQQIHJNOLKQKPV-UHFFFAOYSA-N

