
 CHEMBL2092927

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.5510    1.7591   -0.8119 C   0  0  0  0  0
    2.8613    1.2235   -0.9154 O   0  0  0  0  0
    3.9183    2.0558   -0.6221 C   0  0  0  0  0
    3.7682    3.3762   -0.1758 C   0  0  0  0  0
    4.8864    4.1663    0.0905 C   0  0  0  0  0
    6.1612    3.6465   -0.0900 C   0  0  0  0  0
    6.3227    2.3330   -0.5358 C   0  0  0  0  0
    5.2164    1.5074   -0.8068 C   0  0  0  0  0
    5.3718    0.1603   -1.2116 N   0  0  0  0  0
    5.0923   -0.7693   -0.0956 C   0  0  0  0  0
    5.1326   -2.2381   -0.5764 C   0  0  0  0  0
    6.3624   -2.6349   -1.3014 N   0  0  0  0  0
    6.5386   -1.6759   -2.4266 C   0  0  0  0  0
    6.5613   -0.1824   -2.0121 C   0  0  0  0  0
    7.5672   -2.6537   -0.4460 C   0  0  0  0  0
    7.5758   -3.6807    0.7181 C   0  0  0  0  0
    7.4646   -5.1338    0.2010 C   0  0  0  0  0
    8.8618   -5.6653    0.0880 N   0  0  0  0  0
    9.5548   -4.8031    0.7853 C   0  0  0  0  0
    8.8962   -3.7270    1.3259 N   0  0  0  0  0
    9.5134   -2.7802    2.1081 C   0  0  0  0  0
   10.7929   -2.7982    2.3583 N   0  0  0  0  0
   11.5591   -3.8398    1.7758 C   0  0  0  0  0
   12.9430   -3.8384    1.9662 C   0  0  0  0  0
   13.7406   -4.8335    1.3919 C   0  0  0  0  0
   13.1651   -5.8481    0.6230 C   0  0  0  0  0
   11.7863   -5.8734    0.4238 C   0  0  0  0  0
   11.0034   -4.8736    0.9988 C   0  0  0  0  0
    8.5389   -1.5014    2.8275 S   0  0  0  0  0
    9.7783   -0.6298    3.8111 C   0  0  0  0  0
    0.8457    0.9778   -1.1111 H   0  0  0  0  0
    1.4131    2.6074   -1.4904 H   0  0  0  0  0
    1.3195    2.0352    0.2221 H   0  0  0  0  0
    2.7910    3.8205   -0.0238 H   0  0  0  0  0
    4.7599    5.1874    0.4404 H   0  0  0  0  0
    7.0349    4.2564    0.1235 H   0  0  0  0  0
    7.3367    1.9611   -0.6350 H   0  0  0  0  0
    4.0992   -0.5913    0.3329 H   0  0  0  0  0
    5.8236   -0.6220    0.7087 H   0  0  0  0  0
    4.9545   -2.9093    0.2703 H   0  0  0  0  0
    4.2830   -2.4036   -1.2534 H   0  0  0  0  0
    7.4555   -1.9155   -2.9796 H   0  0  0  0  0
    5.7166   -1.8330   -3.1376 H   0  0  0  0  0
    7.4860    0.0098   -1.4576 H   0  0  0  0  0
    6.5829    0.4308   -2.9212 H   0  0  0  0  0
    7.7668   -1.6595   -0.0340 H   0  0  0  0  0
    8.4286   -2.8763   -1.0919 H   0  0  0  0  0
    6.7874   -3.4728    1.4486 H   0  0  0  0  0
    6.9525   -5.2134   -0.7620 H   0  0  0  0  0
    6.9249   -5.7554    0.9260 H   0  0  0  0  0
   13.3996   -3.0513    2.5588 H   0  0  0  0  0
   14.8181   -4.8134    1.5417 H   0  0  0  0  0
   13.7918   -6.6147    0.1740 H   0  0  0  0  0
   11.3290   -6.6520   -0.1813 H   0  0  0  0  0
   10.5532   -0.2029    3.1684 H   0  0  0  0  0
   10.2353   -1.2984    4.5459 H   0  0  0  0  0
    9.2943    0.1890    4.3511 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
 16 20  1  0  0  0
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 20 21  1  0  0  0
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 24 25  1  0  0  0
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 29 30  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2092927

>  <PubChem CID>
9953974

>  <Formula>
C23H27N5OS

>  <Molecular Weight>
421.563000

>  <IUPAC Name>
(3R)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methylsulfanyl-2,3-dihydroimidazo[1,2-c]quinazoline

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3CN=C4N3C(=NC5=CC=CC=C54)SC

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)C[C@@H]3CN=C4N3C(=NC5=CC=CC=C54)SC

>  <InChI Std. ID>
InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3/t17-/m0/s1

>  <InChI Key>
DVYBIZHLZSDANU-KRWDZBQOSA-N

