
 SCHEMBL1279597

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5461   -0.1326    3.3383 C   0  0  0  0  0
    4.9810   -0.2564    1.9807 C   0  0  0  0  0
    4.5405    0.6495    1.0388 C   0  0  0  0  0
    4.1604   -0.1701   -0.0616 C   0  0  0  0  0
    4.3370   -1.4666    0.2130 N   0  0  0  0  0
    4.8548   -1.5166    1.4912 O   0  0  0  0  0
    3.6262    0.2410   -1.3829 C   0  0  0  0  0
    4.5097    2.1293    1.1383 C   0  0  0  0  0
    3.2610    2.6465    1.6966 N   0  0  0  0  0
    1.9819    2.2280    1.4426 C   0  0  0  0  0
    1.1451    3.1934    1.9491 C   0  0  0  0  0
    2.0142    4.0995    2.5923 C   0  0  0  0  0
    3.3007    3.7779    2.4325 N   0  0  0  0  0
   -0.2297    3.1475    1.8063 N   0  0  0  0  0
   -1.1583    4.1084    2.1195 C   0  0  0  0  0
   -2.7658    3.6387    2.1208 S   0  0  0  0  0
   -0.6723    5.3822    2.2812 N   0  0  0  0  0
   -1.1737    6.4689    3.0430 C   0  0  0  0  0
   -2.0405    6.2664    4.1249 C   0  0  0  0  0
   -2.4623    7.3362    4.9202 C   0  0  0  0  0
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    0.9194    8.2576    0.8321 N   0  0  0  0  0
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    6.5191    0.3671    3.2994 H   0  0  0  0  0
    3.4002   -0.6241   -2.0146 H   0  0  0  0  0
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    2.7030    0.8161   -1.2649 H   0  0  0  0  0
    4.6212    2.5997    0.1551 H   0  0  0  0  0
    5.3259    2.4867    1.7773 H   0  0  0  0  0
    1.7750    1.3245    0.8888 H   0  0  0  0  0
    1.7800    4.9807    3.1744 H   0  0  0  0  0
   -0.6203    2.2645    1.4930 H   0  0  0  0  0
    0.0869    5.5900    1.6390 H   0  0  0  0  0
   -2.3784    5.2733    4.4049 H   0  0  0  0  0
   -3.1345    7.1521    5.7563 H   0  0  0  0  0
   -2.3319    9.4516    5.2868 H   0  0  0  0  0
   -0.7813    9.8580    3.4054 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
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  1 28  1  0  0  0
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  2  3  2  0  0  0
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  3  8  1  0  0  0
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  4  7  1  0  0  0
  5  6  1  0  0  0
  7 29  1  0  0  0
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  8  9  1  0  0  0
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  9 13  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279597

>  <PubChem CID>
57422323

>  <Formula>
C17H16N6OS

>  <Molecular Weight>
352.416000

>  <IUPAC Name>
1-(2-cyanophenyl)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]thiourea

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)NC(=S)NC3=CC=CC=C3C#N

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)CN2C=C(C=N2)NC(=S)NC3=CC=CC=C3C#N

>  <InChI Std. ID>
InChI=1S/C17H16N6OS/c1-11-15(12(2)24-22-11)10-23-9-14(8-19-23)20-17(25)21-16-6-4-3-5-13(16)7-18/h3-6,8-9H,10H2,1-2H3,(H2,20,21,25)

>  <InChI Key>
HYGRTCVZTMSLLD-UHFFFAOYSA-N

