
 SCHEMBL1671105

 56 61  0  0  0  0  0  0  0  0999 V2000
    3.2789    2.3096   -0.0579 C   0  0  0  0  0
    1.9110    2.9584   -0.3027 C   0  0  0  0  0
    0.9342    2.1043   -1.1035 C   0  0  0  0  0
    0.3261    1.1999   -0.1342 N   0  0  0  0  0
    0.7101    1.5741    1.2302 C   0  0  0  0  0
    1.3059    2.9761    1.0939 C   0  0  0  0  0
    2.4800    3.2508    2.0194 C   0  0  0  0  0
    3.6640    2.7596    1.2956 N   0  0  0  0  0
    4.4148    1.8522    2.0559 C   0  0  0  0  0
    4.3842    0.5351    1.7711 N   0  0  0  0  0
    5.0939   -0.2980    2.5576 C   0  0  0  0  0
    5.0702   -1.6619    2.2953 C   0  0  0  0  0
    5.7969   -2.5648    3.0725 C   0  0  0  0  0
    6.5623   -2.0953    4.1319 C   0  0  0  0  0
    6.5851   -0.7280    4.4122 C   0  0  0  0  0
    5.8605    0.1793    3.6477 C   0  0  0  0  0
    5.8957    1.4879    3.9511 N   0  0  0  0  0
    5.1683    2.2988    3.1434 C   0  0  0  0  0
   -0.3784    0.0722   -0.5645 C   0  0  0  0  0
   -0.6345   -0.1270   -1.7493 O   0  0  0  0  0
   -0.8203   -0.9151    0.4623 C   0  0  0  0  0
   -1.6163   -0.3952    1.5044 C   0  0  0  0  0
   -1.9324   -1.1563    2.6250 C   0  0  0  0  0
   -1.4768   -2.4599    2.7060 C   0  0  0  0  0
   -0.7871   -3.0179    1.6269 C   0  0  0  0  0
   -0.4962   -2.2925    0.4416 C   0  0  0  0  0
    0.0214   -3.0727   -0.7216 C   0  0  0  0  0
    1.0354   -2.6352   -1.5865 C   0  0  0  0  0
    1.4531   -3.4216   -2.6733 C   0  0  0  0  0
    0.8828   -4.6688   -2.8939 C   0  0  0  0  0
   -0.1102   -5.1447   -2.0588 C   0  0  0  0  0
   -0.5424   -4.3470   -0.9968 C   0  0  0  0  0
    1.2956   -5.4177   -3.9250 F   0  0  0  0  0
    4.0122    2.6630   -0.7907 H   0  0  0  0  0
    3.2096    1.2205   -0.1570 H   0  0  0  0  0
    2.0344    3.9638   -0.7200 H   0  0  0  0  0
    0.1285    2.7207   -1.5179 H   0  0  0  0  0
    1.4106    1.5503   -1.9183 H   0  0  0  0  0
    1.4156    0.8267    1.6071 H   0  0  0  0  0
   -0.1470    1.6133    1.9017 H   0  0  0  0  0
    0.5180    3.7325    1.1896 H   0  0  0  0  0
    2.5972    4.3314    2.1652 H   0  0  0  0  0
    2.3246    2.7957    3.0059 H   0  0  0  0  0
    4.4710   -2.0274    1.4646 H   0  0  0  0  0
    5.7651   -3.6272    2.8447 H   0  0  0  0  0
    7.1401   -2.7862    4.7408 H   0  0  0  0  0
    7.1816   -0.3582    5.2425 H   0  0  0  0  0
    5.2109    3.3543    3.3907 H   0  0  0  0  0
   -1.9882    0.6261    1.4448 H   0  0  0  0  0
   -2.5161   -0.7255    3.4338 H   0  0  0  0  0
   -1.6884   -3.0627    3.5856 H   0  0  0  0  0
   -0.4876   -4.0623    1.7122 H   0  0  0  0  0
    1.5088   -1.6676   -1.4455 H   0  0  0  0  0
    2.2171   -3.0590   -3.3539 H   0  0  0  0  0
   -0.5529   -6.1171   -2.2385 H   0  0  0  0  0
   -1.3520   -4.7340   -0.3785 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1671105

>  <PubChem CID>
52916933

>  <Formula>
C27H23FN4O

>  <Molecular Weight>
438.506000

>  <IUPAC Name>
[2-(4-fluorophenyl)phenyl]-(2-quinoxalin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CN(CC2CN1C3=NC4=CC=CC=C4N=C3)C(=O)C5=CC=CC=C5C6=CC=C(C=C6)F

>  <Isomeric SMILES>
C1C2CN(CC2CN1C3=NC4=CC=CC=C4N=C3)C(=O)C5=CC=CC=C5C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C27H23FN4O/c28-21-11-9-18(10-12-21)22-5-1-2-6-23(22)27(33)32-16-19-14-31(15-20(19)17-32)26-13-29-24-7-3-4-8-25(24)30-26/h1-13,19-20H,14-17H2

>  <InChI Key>
ACYFNSJZZLHDLT-UHFFFAOYSA-N

