
 CHEMBL3616496

 57 60  0  0  0  0  0  0  0  0999 V2000
    7.4771   10.0705    0.5481 C   0  0  0  0  0
    7.6687    8.5674    0.5129 C   0  0  0  0  0
    6.3218    7.7147    1.3167 S   0  0  0  0  0
    6.3515    8.0531    2.7259 O   0  0  0  0  0
    5.1222    7.9353    0.5317 O   0  0  0  0  0
    6.7808    6.0023    1.1504 C   0  0  0  0  0
    5.7824    5.0918    1.8467 C   0  0  0  0  0
    4.5162    4.8338    1.0130 C   0  0  0  0  0
    3.5683    4.0747    1.7761 O   0  0  0  0  0
    2.8716    4.7315    2.7572 C   0  0  0  0  0
    2.4102    3.9543    3.8270 C   0  0  0  0  0
    1.7038    4.5462    4.8866 C   0  0  0  0  0
    1.3940    5.9147    4.8829 C   0  0  0  0  0
    1.8306    6.6676    3.7789 C   0  0  0  0  0
    2.5600    6.0879    2.7319 C   0  0  0  0  0
    0.6538    6.5383    5.9548 N   0  0  0  0  0
    0.8323    7.8898    6.2167 C   0  0  0  0  0
    0.1993    8.6192    7.0807 N   0  0  0  0  0
   -0.7146    7.9484    7.7967 N   0  0  0  0  0
   -1.5338    8.4996    8.7398 C   0  0  0  0  0
   -2.3223    7.4988    9.2804 C   0  0  0  0  0
   -1.9410    6.2940    8.6220 C   0  0  0  0  0
   -0.9667    6.6146    7.6949 C   0  0  0  0  0
   -0.2764    5.8152    6.7211 C   0  0  0  0  0
   -0.5478    4.6260    6.5763 O   0  0  0  0  0
   -3.3265    7.7186   10.3073 C   0  0  0  0  0
   -3.7644    8.9800   10.4975 N   0  0  0  0  0
   -4.7170    9.1428   11.4417 C   0  0  0  0  0
   -5.2254    8.1109   12.1960 C   0  0  0  0  0
   -4.7033    6.8666   11.9247 C   0  0  0  0  0
   -3.7615    6.6366   10.9819 N   0  0  0  0  0
   -6.4252    8.3579   13.3878 Cl  0  0  0  0  0
    2.7527    2.6228    3.8344 O   0  0  0  0  0
    1.6729    1.7595    4.1867 C   0  0  0  0  0
    6.4297    3.8270    2.0783 O   0  0  0  0  0
    8.3044   10.5720    0.0370 H   0  0  0  0  0
    7.4384   10.4386    1.5783 H   0  0  0  0  0
    6.5440   10.3614    0.0550 H   0  0  0  0  0
    8.5921    8.2872    1.0280 H   0  0  0  0  0
    7.7100    8.2116   -0.5207 H   0  0  0  0  0
    7.7754    5.8934    1.5968 H   0  0  0  0  0
    6.8640    5.7702    0.0840 H   0  0  0  0  0
    5.5291    5.4846    2.8366 H   0  0  0  0  0
    4.7794    4.1965    0.1598 H   0  0  0  0  0
    4.0604    5.7278    0.5871 H   0  0  0  0  0
    1.4455    3.9256    5.7387 H   0  0  0  0  0
    1.5808    7.7204    3.6670 H   0  0  0  0  0
    2.8405    6.7309    1.9033 H   0  0  0  0  0
    1.6241    8.3836    5.6357 H   0  0  0  0  0
   -1.4892    9.5600    8.9483 H   0  0  0  0  0
   -2.3568    5.3069    8.7869 H   0  0  0  0  0
   -5.0654   10.1634   11.5698 H   0  0  0  0  0
   -5.0321    5.9856   12.4681 H   0  0  0  0  0
    1.9082    0.7606    3.8068 H   0  0  0  0  0
    0.7274    2.0764    3.7317 H   0  0  0  0  0
    1.5765    1.6894    5.2744 H   0  0  0  0  0
    5.7463    3.2441    2.4689 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 35  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
 33 34  1  0  0  0
 34 54  1  0  0  0
 34 55  1  0  0  0
 34 56  1  0  0  0
 35 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3616496

>  <PubChem CID>
45279319

>  <Formula>
C22H22ClN5O6S

>  <Molecular Weight>
519.957000

>  <IUPAC Name>
6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCS(=O)(=O)CC(COC1=C(C=C(C=C1)N2C=NN3C=C(C=C3C2=O)C4=NC=C(C=N4)Cl)OC)O

>  <Isomeric SMILES>
CCS(=O)(=O)C[C@H](COC1=C(C=C(C=C1)N2C=NN3C=C(C=C3C2=O)C4=NC=C(C=N4)Cl)OC)O

>  <InChI Std. ID>
InChI=1S/C22H22ClN5O6S/c1-3-35(31,32)12-17(29)11-34-19-5-4-16(7-20(19)33-2)27-13-26-28-10-14(6-18(28)22(27)30)21-24-8-15(23)9-25-21/h4-10,13,17,29H,3,11-12H2,1-2H3/t17-/m0/s1

>  <InChI Key>
GCQMRTLJHLGXML-KRWDZBQOSA-N

