
 CHEMBL563480

 44 47  0  0  0  0  0  0  0  0999 V2000
    4.5863    1.1793    0.6971 C   0  0  0  0  0
    4.8135    2.2860   -0.3210 C   0  0  0  0  0
    4.3972    3.5724    0.2493 N   0  0  0  0  0
    5.4734    4.3762    0.8476 C   0  0  0  0  0
    4.8842    5.5776    1.5723 C   0  0  0  0  0
    4.2050    6.4397    0.6547 O   0  0  0  0  0
    3.3193    5.7409   -0.1384 C   0  0  0  0  0
    3.3840    4.3406   -0.3429 C   0  0  0  0  0
    2.3591    3.7703   -1.1172 C   0  0  0  0  0
    1.3622    4.5618   -1.7176 C   0  0  0  0  0
    1.3769    5.9497   -1.5593 C   0  0  0  0  0
    2.3498    6.5388   -0.7587 C   0  0  0  0  0
    0.3184    3.8979   -2.5508 C   0  0  0  0  0
    0.6312    2.9195   -3.2154 O   0  0  0  0  0
   -0.9345    4.4545   -2.4376 N   0  0  0  0  0
   -1.9837    4.0667   -3.2246 C   0  0  0  0  0
   -2.0260    3.2729   -4.2659 N   0  0  0  0  0
   -3.2996    3.2087   -4.8084 N   0  0  0  0  0
   -4.1660    3.9477   -4.1438 C   0  0  0  0  0
   -3.4772    4.7689   -2.7916 S   0  0  0  0  0
   -5.5991    4.0436   -4.4321 C   0  0  0  0  0
   -6.2017    5.2517   -4.8349 C   0  0  0  0  0
   -7.5786    5.3225   -5.0913 C   0  0  0  0  0
   -8.3758    4.1882   -4.9724 C   0  0  0  0  0
   -7.7971    2.9801   -4.5974 C   0  0  0  0  0
   -6.4237    2.9063   -4.3271 C   0  0  0  0  0
   -5.8174    1.3630   -3.8243 Cl  0  0  0  0  0
   -5.3012    6.7142   -5.0683 Cl  0  0  0  0  0
    4.9072    0.2156    0.2897 H   0  0  0  0  0
    3.5283    1.1042    0.9679 H   0  0  0  0  0
    5.1550    1.3649    1.6147 H   0  0  0  0  0
    4.3028    2.0378   -1.2561 H   0  0  0  0  0
    5.8805    2.3205   -0.5765 H   0  0  0  0  0
    6.0435    3.7664    1.5575 H   0  0  0  0  0
    6.1580    4.7107    0.0576 H   0  0  0  0  0
    5.6858    6.1607    2.0374 H   0  0  0  0  0
    4.1897    5.2761    2.3669 H   0  0  0  0  0
    2.3050    2.6947   -1.2607 H   0  0  0  0  0
    0.6555    6.5870   -2.0622 H   0  0  0  0  0
    2.3666    7.6136   -0.6148 H   0  0  0  0  0
   -1.1332    5.1416   -1.7267 H   0  0  0  0  0
   -8.0343    6.2635   -5.3936 H   0  0  0  0  0
   -9.4427    4.2440   -5.1767 H   0  0  0  0  0
   -8.4212    2.0925   -4.5125 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  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 17 18  1  0  0  0
 18 19  2  0  0  0
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 19 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
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 25 44  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL563480

>  <PubChem CID>
44250281

>  <Formula>
C19H16Cl2N4O2S

>  <Molecular Weight>
435.323000

>  <IUPAC Name>
N-[5-(2,6-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1CCOC2=C1C=C(C=C2)C(=O)NC3=NN=C(S3)C4=C(C=CC=C4Cl)Cl

>  <Isomeric SMILES>
CCN1CCOC2=C1C=C(C=C2)C(=O)NC3=NN=C(S3)C4=C(C=CC=C4Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H16Cl2N4O2S/c1-2-25-8-9-27-15-7-6-11(10-14(15)25)17(26)22-19-24-23-18(28-19)16-12(20)4-3-5-13(16)21/h3-7,10H,2,8-9H2,1H3,(H,22,24,26)

>  <InChI Key>
GDWDVTWHKOMUSN-UHFFFAOYSA-N

