
 CHEMBL190525

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.1037    4.9964   -0.8702 C   0  0  0  0  0
    3.4556    4.3624   -1.0122 C   0  0  0  0  0
    4.6197    5.0657   -0.6900 C   0  0  0  0  0
    5.8763    4.4697   -0.8477 C   0  0  0  0  0
    5.9963    3.1636   -1.3387 C   0  0  0  0  0
    4.8251    2.4625   -1.6569 C   0  0  0  0  0
    3.5683    3.0567   -1.4992 C   0  0  0  0  0
    7.3183    2.5522   -1.5119 C   0  0  0  0  0
    8.5112    2.7577   -0.8239 C   0  0  0  0  0
    9.4757    1.9069   -1.3918 C   0  0  0  0  0
    8.8914    1.2119   -2.4081 C   0  0  0  0  0
    7.5871    1.6126   -2.4948 N   0  0  0  0  0
    9.5766    0.2472   -3.2079 C   0  0  0  0  0
    9.0381   -0.3257   -4.1504 O   0  0  0  0  0
   10.9003    0.0398   -2.8066 N   0  0  0  0  0
   11.5468    0.7754   -1.8046 C   0  0  0  0  0
   12.7399    0.6445   -1.5286 O   0  0  0  0  0
   10.7940    1.6943   -1.1077 N   0  0  0  0  0
   11.6880   -0.9549   -3.5324 C   0  0  0  0  0
   12.4864   -0.3208   -4.6893 C   0  0  0  0  0
   13.2991   -1.2694   -5.4832 N   0  0  0  0  0
   13.9856   -0.5535   -6.5905 C   0  0  0  0  0
   15.1236    0.4119   -6.1623 C   0  0  0  0  0
   16.0931   -0.2551   -5.2601 N   0  0  0  0  0
   15.4587   -1.0014   -4.1544 C   0  0  0  0  0
   14.3598   -1.9464   -4.6928 C   0  0  0  0  0
   17.1986    0.5757   -4.9565 C   0  0  0  0  0
   18.0958    0.8476   -6.0123 C   0  0  0  0  0
   19.2124    1.6704   -5.8486 C   0  0  0  0  0
   19.4712    2.2419   -4.6114 C   0  0  0  0  0
   18.6168    1.9853   -3.5412 C   0  0  0  0  0
   17.4831    1.1700   -3.7018 C   0  0  0  0  0
   16.6634    0.8997   -2.6352 O   0  0  0  0  0
   16.4352    1.9720   -1.7284 C   0  0  0  0  0
    2.1626    5.9520   -0.3391 H   0  0  0  0  0
    1.4348    4.3425   -0.3011 H   0  0  0  0  0
    1.6706    5.1810   -1.8584 H   0  0  0  0  0
    4.5612    6.0852   -0.3153 H   0  0  0  0  0
    6.7612    5.0483   -0.5953 H   0  0  0  0  0
    4.8667    1.4378   -2.0164 H   0  0  0  0  0
    2.6761    2.4899   -1.7566 H   0  0  0  0  0
    8.6471    3.4368    0.0071 H   0  0  0  0  0
    6.9285    1.2720   -3.1819 H   0  0  0  0  0
   11.2510    2.2140   -0.3709 H   0  0  0  0  0
   11.0256   -1.7355   -3.9246 H   0  0  0  0  0
   12.3624   -1.4332   -2.8147 H   0  0  0  0  0
   13.0948    0.4997   -4.2928 H   0  0  0  0  0
   11.7606    0.1500   -5.3658 H   0  0  0  0  0
   13.2505   -0.0070   -7.1940 H   0  0  0  0  0
   14.4100   -1.3109   -7.2639 H   0  0  0  0  0
   15.6155    0.7590   -7.0790 H   0  0  0  0  0
   14.6994    1.2941   -5.6671 H   0  0  0  0  0
   16.2110   -1.6050   -3.6327 H   0  0  0  0  0
   14.9809   -0.3319   -3.4348 H   0  0  0  0  0
   14.8297   -2.7033   -5.3361 H   0  0  0  0  0
   13.9200   -2.5139   -3.8661 H   0  0  0  0  0
   17.9316    0.3841   -6.9829 H   0  0  0  0  0
   19.8822    1.8484   -6.6853 H   0  0  0  0  0
   20.3447    2.8726   -4.4717 H   0  0  0  0  0
   18.8628    2.4159   -2.5759 H   0  0  0  0  0
   16.2622    2.9201   -2.2492 H   0  0  0  0  0
   17.2642    2.0587   -1.0196 H   0  0  0  0  0
   15.5336    1.7366   -1.1544 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
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 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 52  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL190525

>  <PubChem CID>
11487989

>  <Formula>
C26H29N5O3

>  <Molecular Weight>
459.550000

>  <IUPAC Name>
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-methylphenyl)-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=CC3=C(N2)C(=O)N(C(=O)N3)CCN4CCN(CC4)C5=CC=CC=C5OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=CC3=C(N2)C(=O)N(C(=O)N3)CCN4CCN(CC4)C5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C26H29N5O3/c1-18-7-9-19(10-8-18)20-17-21-24(27-20)25(32)31(26(33)28-21)16-13-29-11-14-30(15-12-29)22-5-3-4-6-23(22)34-2/h3-10,17,27H,11-16H2,1-2H3,(H,28,33)

>  <InChI Key>
AGKWUSSOLCJWPA-UHFFFAOYSA-N

