
 CHEMBL3113007

 56 61  0  0  0  0  0  0  0  0999 V2000
   -3.3013    1.5665   -1.2393 C   0  0  0  0  0
   -2.2970    2.4928   -0.5804 C   0  0  0  0  0
   -1.0056    1.7436   -0.4216 C   0  0  0  0  0
   -1.0144    0.3859   -0.0562 C   0  0  0  0  0
    0.2105   -0.2953    0.0122 C   0  0  0  0  0
    1.4227    0.3699   -0.2129 C   0  0  0  0  0
    1.4100    1.7116   -0.5904 C   0  0  0  0  0
    0.2053    2.4025   -0.6710 C   0  0  0  0  0
    2.5735   -0.3896   -0.1400 O   0  0  0  0  0
    3.7361    0.2006    0.3494 C   0  0  0  0  0
    3.6565    1.2940    1.1357 N   0  0  0  0  0
    4.8169    1.8291    1.5457 C   0  0  0  0  0
    6.0633    1.3172    1.2483 C   0  0  0  0  0
    6.1313    0.1583    0.4702 C   0  0  0  0  0
    4.9368   -0.4071    0.0074 C   0  0  0  0  0
    7.4143   -0.4441    0.1339 C   0  0  0  0  0
    7.7324   -1.3082   -0.8039 N   0  0  0  0  0
    9.0811   -1.4747   -0.5963 C   0  0  0  0  0
    9.5856   -0.7717    0.4244 N   0  0  0  0  0
    8.4797   -0.0793    0.9104 O   0  0  0  0  0
    9.9626   -2.3716   -1.4494 C   0  0  0  0  0
    9.3580   -3.6092   -2.0794 C   0  0  0  0  0
    9.6990   -2.4413   -2.9399 C   0  0  0  0  0
    4.6515    3.2674    2.4637 Cl  0  0  0  0  0
   -2.2815   -0.3073    0.1016 N   0  0  0  0  0
   -3.5423    0.3600   -0.3473 C   0  0  0  0  0
   -2.5218   -1.3536    1.4500 S   0  0  0  0  0
   -3.7378   -2.0994    1.1894 O   0  0  0  0  0
   -1.3070   -2.0494    1.8135 O   0  0  0  0  0
   -2.8870   -0.2381    2.7943 C   0  0  0  0  0
   -1.9145    0.6636    3.2402 C   0  0  0  0  0
   -2.2089    1.5312    4.2941 C   0  0  0  0  0
   -3.4606    1.4811    4.9082 C   0  0  0  0  0
   -4.4095    0.5630    4.4683 C   0  0  0  0  0
   -4.1390   -0.2997    3.4153 C   0  0  0  0  0
   -5.6043    0.5105    5.0726 F   0  0  0  0  0
   -4.2452    2.0968   -1.4088 H   0  0  0  0  0
   -2.9326    1.2409   -2.2205 H   0  0  0  0  0
   -2.6461    2.8283    0.4037 H   0  0  0  0  0
   -2.1586    3.3816   -1.2064 H   0  0  0  0  0
    0.2457   -1.3630    0.2120 H   0  0  0  0  0
    2.3311    2.2358   -0.8283 H   0  0  0  0  0
    0.2174    3.4511   -0.9595 H   0  0  0  0  0
    6.9560    1.8184    1.6085 H   0  0  0  0  0
    4.9397   -1.3019   -0.6089 H   0  0  0  0  0
   10.9991   -2.4219   -1.1334 H   0  0  0  0  0
    8.3089   -3.8220   -1.9063 H   0  0  0  0  0
    9.9812   -4.4934   -2.1470 H   0  0  0  0  0
   10.5583   -2.5217   -3.5960 H   0  0  0  0  0
    8.8852   -1.8541   -3.3507 H   0  0  0  0  0
   -4.1471   -0.3705   -0.8965 H   0  0  0  0  0
   -4.1256    0.6907    0.5191 H   0  0  0  0  0
   -0.9275    0.6919    2.7847 H   0  0  0  0  0
   -1.4606    2.2390    4.6424 H   0  0  0  0  0
   -3.7004    2.1427    5.7337 H   0  0  0  0  0
   -4.8989   -1.0104    3.1035 H   0  0  0  0  0
  1 26  1  0  0  0
  1  2  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  4  2  0  0  0
  3  8  1  0  0  0
  4 25  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 45  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3113007

>  <PubChem CID>
76332171

>  <Formula>
C25H20ClFN4O4S

>  <Molecular Weight>
526.967000

>  <IUPAC Name>
5-[2-chloro-6-[[1-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxy]pyridin-4-yl]-3-cyclopropyl-1,2,4-oxadiazole

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC2=C(C=C(C=C2)OC3=NC(=CC(=C3)C4=NC(=NO4)C5CC5)Cl)N(C1)S(=O)(=O)C6=CC=CC(=C6)F

>  <Isomeric SMILES>
C1CC2=C(C=C(C=C2)OC3=NC(=CC(=C3)C4=NC(=NO4)C5CC5)Cl)N(C1)S(=O)(=O)C6=CC=CC(=C6)F

>  <InChI Std. ID>
InChI=1S/C25H20ClFN4O4S/c26-22-11-17(25-29-24(30-35-25)16-6-7-16)12-23(28-22)34-19-9-8-15-3-2-10-31(21(15)14-19)36(32,33)20-5-1-4-18(27)13-20/h1,4-5,8-9,11-14,16H,2-3,6-7,10H2

>  <InChI Key>
AMGKJGKFZBRFFL-UHFFFAOYSA-N

