
 CHEMBL3652596

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.9018    0.3686   -2.6389 C   0  0  0  0  0
    2.8042    0.0378   -1.2372 N   0  0  0  0  0
    2.5953    0.8824   -0.1714 C   0  0  0  0  0
    2.6972    0.0696    0.9436 C   0  0  0  0  0
    2.9263   -1.2239    0.4515 C   0  0  0  0  0
    2.9904   -1.2537   -0.8817 N   0  0  0  0  0
    2.5811    0.4936    2.5820 Cl  0  0  0  0  0
    2.3643    2.3281   -0.2514 C   0  0  0  0  0
    1.1532    2.8694   -0.7216 C   0  0  0  0  0
    0.9471    4.2438   -0.6075 C   0  0  0  0  0
    1.9526    5.0750   -0.1019 C   0  0  0  0  0
    3.1881    4.5603    0.3027 C   0  0  0  0  0
    3.3786    3.1829    0.2325 C   0  0  0  0  0
    4.1175    5.5012    0.7777 N   0  0  0  0  0
    5.4212    5.4155    1.2092 C   0  0  0  0  0
    6.0107    6.4207    1.6034 O   0  0  0  0  0
    6.1833    4.1069    1.1850 C   0  0  0  0  0
    6.6565    3.7361    0.1154 O   0  0  0  0  0
    6.3427    3.4051    2.4465 C   0  0  0  0  0
    7.2442    2.3890    2.7137 C   0  0  0  0  0
    7.1208    1.9114    4.0406 C   0  0  0  0  0
    6.1306    2.5381    4.7525 C   0  0  0  0  0
    5.3535    3.7339    3.8082 S   0  0  0  0  0
    8.2291    0.5452    4.7170 Br  0  0  0  0  0
    0.2076    1.9970   -1.1955 O   0  0  0  0  0
   -0.6752    2.4591   -2.2279 C   0  0  0  0  0
   -0.0651    2.2056   -3.6122 C   0  0  0  0  0
   -0.8843    2.7412   -4.6976 N   0  0  0  0  0
    2.0269   -0.0452   -3.1450 H   0  0  0  0  0
    3.8140   -0.0836   -3.0384 H   0  0  0  0  0
    2.9479    1.4496   -2.7734 H   0  0  0  0  0
    3.0563   -2.1445    1.0052 H   0  0  0  0  0
    0.0010    4.7084   -0.8627 H   0  0  0  0  0
    1.7416    6.1404   -0.0256 H   0  0  0  0  0
    4.2926    2.7084    0.5627 H   0  0  0  0  0
    3.8015    6.4642    0.8143 H   0  0  0  0  0
    7.9592    2.0269    1.9825 H   0  0  0  0  0
    5.8238    2.3613    5.7743 H   0  0  0  0  0
   -0.9754    3.5034   -2.1153 H   0  0  0  0  0
   -1.5983    1.8747   -2.1329 H   0  0  0  0  0
    0.0657    1.1277   -3.7562 H   0  0  0  0  0
    0.9338    2.6516   -3.6682 H   0  0  0  0  0
   -1.7973    2.2871   -4.6990 H   0  0  0  0  0
   -0.4535    2.5045   -5.5919 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  6  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 39  1  0  0  0
 26 40  1  0  0  0
 27 28  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
 28 43  1  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3652596

>  <PubChem CID>
77014405

>  <Formula>
C18H16BrClN4O3S

>  <Molecular Weight>
483.765000

>  <IUPAC Name>
N-[4-(2-aminoethoxy)-3-(4-chloro-2-methylpyrazol-3-yl)phenyl]-2-(4-bromothiophen-2-yl)-2-oxoacetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=C(C=N1)Cl)C2=C(C=CC(=C2)NC(=O)C(=O)C3=CC(=CS3)Br)OCCN

>  <Isomeric SMILES>
CN1C(=C(C=N1)Cl)C2=C(C=CC(=C2)NC(=O)C(=O)C3=CC(=CS3)Br)OCCN

>  <InChI Std. ID>
InChI=1S/C18H16BrClN4O3S/c1-24-16(13(20)8-22-24)12-7-11(2-3-14(12)27-5-4-21)23-18(26)17(25)15-6-10(19)9-28-15/h2-3,6-9H,4-5,21H2,1H3,(H,23,26)

>  <InChI Key>
ACVPBIAKHSWASO-UHFFFAOYSA-N

