
 SCHEMBL1671430

 50 54  0  0  0  0  0  0  0  0999 V2000
    4.5565    2.8337    2.2530 C   0  0  0  0  0
    4.4558    1.8625    1.1167 C   0  0  0  0  0
    5.0988    0.6828    1.2503 N   0  0  0  0  0
    5.0420   -0.1885    0.2298 C   0  0  0  0  0
    4.3799    0.0658   -0.9109 N   0  0  0  0  0
    3.7387    1.2430   -1.0057 C   0  0  0  0  0
    3.7438    2.1900   -0.0150 C   0  0  0  0  0
    5.6459   -1.4061    0.3663 N   0  0  0  0  0
    6.4766   -1.7303    1.5125 C   0  0  0  0  0
    7.1631   -3.0521    1.1214 C   0  0  0  0  0
    6.9639   -4.1971    2.1068 C   0  0  0  0  0
    5.8848   -5.0098    1.5685 N   0  0  0  0  0
    5.3156   -4.4112    0.3758 C   0  0  0  0  0
    6.4346   -3.5142   -0.1492 C   0  0  0  0  0
    5.9249   -2.2339   -0.7856 C   0  0  0  0  0
    5.4430   -6.1150    2.2692 C   0  0  0  0  0
    5.9549   -6.4742    3.3276 O   0  0  0  0  0
    4.2476   -6.8547    1.8048 C   0  0  0  0  0
    3.1408   -6.7480    2.6716 C   0  0  0  0  0
    1.9587   -7.4358    2.4122 C   0  0  0  0  0
    1.8733   -8.2452    1.2884 C   0  0  0  0  0
    2.9716   -8.3661    0.4307 C   0  0  0  0  0
    4.1870   -7.6829    0.6659 C   0  0  0  0  0
    5.2770   -7.8960   -0.3119 C   0  0  0  0  0
    5.1644   -8.0389   -1.6884 C   0  0  0  0  0
    6.4145   -8.2537   -2.3362 C   0  0  0  0  0
    7.4546   -8.2697   -1.4381 C   0  0  0  0  0
    6.9135   -8.0856    0.1712 S   0  0  0  0  0
    5.0776    2.3854    3.1049 H   0  0  0  0  0
    3.5588    3.1364    2.5860 H   0  0  0  0  0
    5.1147    3.7212    1.9388 H   0  0  0  0  0
    3.2013    1.4020   -1.9353 H   0  0  0  0  0
    3.2203    3.1297   -0.1234 H   0  0  0  0  0
    5.8737   -1.8210    2.4223 H   0  0  0  0  0
    7.2421   -0.9617    1.6788 H   0  0  0  0  0
    8.2286   -2.8679    0.9416 H   0  0  0  0  0
    7.8572   -4.8279    2.1720 H   0  0  0  0  0
    6.7098   -3.8603    3.1179 H   0  0  0  0  0
    5.0156   -5.1568   -0.3605 H   0  0  0  0  0
    4.4221   -3.8541    0.6794 H   0  0  0  0  0
    7.0984   -4.0811   -0.8116 H   0  0  0  0  0
    6.7107   -1.7742   -1.3974 H   0  0  0  0  0
    5.0458   -2.4204   -1.4114 H   0  0  0  0  0
    3.2155   -6.1340    3.5680 H   0  0  0  0  0
    1.1171   -7.3521    3.0951 H   0  0  0  0  0
    0.9600   -8.7982    1.0828 H   0  0  0  0  0
    2.8730   -9.0331   -0.4244 H   0  0  0  0  0
    4.2197   -7.9897   -2.2174 H   0  0  0  0  0
    6.5414   -8.3874   -3.4037 H   0  0  0  0  0
    8.5075   -8.4010   -1.6461 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1671430

>  <PubChem CID>
52916929

>  <Formula>
C22H22N4OS

>  <Molecular Weight>
390.505000

>  <IUPAC Name>
[2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=NC=C1)N2CC3CN(CC3C2)C(=O)C4=CC=CC=C4C5=CC=CS5

>  <Isomeric SMILES>
CC1=NC(=NC=C1)N2CC3CN(CC3C2)C(=O)C4=CC=CC=C4C5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C22H22N4OS/c1-15-8-9-23-22(24-15)26-13-16-11-25(12-17(16)14-26)21(27)19-6-3-2-5-18(19)20-7-4-10-28-20/h2-10,16-17H,11-14H2,1H3

>  <InChI Key>
AJFJWKCDKOIHQS-UHFFFAOYSA-N

