
 CHEMBL3814985

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.3944    0.2790   -2.2963 C   0  0  0  0  0
    2.3366   -0.4046   -0.9349 C   0  0  0  0  0
    2.7741    0.5283    0.2187 C   0  0  0  0  0
    2.5113   -0.0258    1.6168 C   0  0  0  0  0
    2.5676   -1.3964    1.9113 C   0  0  0  0  0
    2.3309   -1.8600    3.2077 C   0  0  0  0  0
    2.0493   -0.9608    4.2328 C   0  0  0  0  0
    2.0088    0.4044    3.9646 C   0  0  0  0  0
    2.2395    0.8684    2.6681 C   0  0  0  0  0
    4.1631    0.9793    0.0907 N   0  0  0  0  0
    5.2687    0.1453    0.0393 C   0  0  0  0  0
    5.2460   -1.0751    0.0385 O   0  0  0  0  0
    6.5230    0.9427   -0.0466 C   0  0  0  0  0
    6.2564    2.3144   -0.0935 C   0  0  0  0  0
    4.5233    2.6461    0.0630 S   0  0  0  0  0
    7.3196    3.1954   -0.2062 C   0  0  0  0  0
    8.5987    2.7288   -0.2377 N   0  0  0  0  0
    8.8501    1.4088   -0.1684 C   0  0  0  0  0
   10.1761    0.9977   -0.1860 C   0  0  0  0  0
   10.5353   -0.3492   -0.1107 C   0  0  0  0  0
    9.5467   -1.3167   -0.0189 C   0  0  0  0  0
    8.2074   -0.9297   -0.0020 C   0  0  0  0  0
    7.8378    0.4380   -0.0744 C   0  0  0  0  0
    7.2176    4.6709   -0.2784 C   0  0  0  0  0
    8.1513    5.4768    0.4033 C   0  0  0  0  0
    8.0925    6.8731    0.3534 C   0  0  0  0  0
    7.0928    7.5000   -0.3822 C   0  0  0  0  0
    6.1678    6.7315   -1.0815 C   0  0  0  0  0
    6.2395    5.3338   -1.0411 C   0  0  0  0  0
    2.0159   -0.3955   -3.0711 H   0  0  0  0  0
    3.4200    0.5512   -2.5636 H   0  0  0  0  0
    1.7809    1.1853   -2.3083 H   0  0  0  0  0
    2.9500   -1.3104   -0.9796 H   0  0  0  0  0
    1.3044   -0.7349   -0.7609 H   0  0  0  0  0
    2.1293    1.4152    0.1245 H   0  0  0  0  0
    2.8152   -2.1232    1.1409 H   0  0  0  0  0
    2.3777   -2.9256    3.4169 H   0  0  0  0  0
    1.8718   -1.3238    5.2415 H   0  0  0  0  0
    1.8025    1.1099    4.7653 H   0  0  0  0  0
    2.2114    1.9404    2.4829 H   0  0  0  0  0
   10.9578    1.7514   -0.2571 H   0  0  0  0  0
   11.5839   -0.6346   -0.1222 H   0  0  0  0  0
    9.8105   -2.3695    0.0427 H   0  0  0  0  0
    7.4553   -1.7116    0.0768 H   0  0  0  0  0
    8.9475    5.0089    0.9813 H   0  0  0  0  0
    8.8315    7.4653    0.8869 H   0  0  0  0  0
    7.0425    8.5849   -0.4205 H   0  0  0  0  0
    5.3936    7.2172   -1.6702 H   0  0  0  0  0
    5.5226    4.7737   -1.6364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 15  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
 13 23  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3814985

>  <PubChem CID>
127052726

>  <Formula>
C25H20N2OS

>  <Molecular Weight>
396.508000

>  <IUPAC Name>
4-phenyl-2-[(1S)-1-phenylpropyl]-[1,2]thiazolo[5,4-c]quinolin-1-one

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)N2C(=O)C3=C(S2)C(=NC4=CC=CC=C43)C5=CC=CC=C5

>  <Isomeric SMILES>
CC[C@@H](C1=CC=CC=C1)N2C(=O)C3=C(S2)C(=NC4=CC=CC=C43)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H20N2OS/c1-2-21(17-11-5-3-6-12-17)27-25(28)22-19-15-9-10-16-20(19)26-23(24(22)29-27)18-13-7-4-8-14-18/h3-16,21H,2H2,1H3/t21-/m0/s1

>  <InChI Key>
ASRHFTGREBNMLA-NRFANRHFSA-N

