
 MLS000391275

 36 39  0  0  0  0  0  0  0  0999 V2000
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   -1.3141    1.1183    3.6648 C   0  0  0  0  0
   -0.8225    1.3076    2.3770 C   0  0  0  0  0
   -1.4180    0.9132    1.2048 C   0  0  0  0  0
   -0.5654    1.2871    0.1920 N   0  0  0  0  0
    0.5561    1.9413    0.6747 C   0  0  0  0  0
    0.4134    1.9497    2.0493 C   0  0  0  0  0
    1.3062    2.4720    2.9840 C   0  0  0  0  0
    0.8242    2.2902    4.3009 C   0  0  0  0  0
    1.4739    2.3694   -0.2275 N   0  0  0  0  0
    2.1237    3.3802    0.1039 N   0  0  0  0  0
    3.0400    3.8024   -0.8106 C   0  0  0  0  0
    3.3463    3.2734   -1.9822 N   0  0  0  0  0
    4.3245    4.0120   -2.6271 C   0  0  0  0  0
    4.7826    5.1035   -1.9194 C   0  0  0  0  0
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    5.3341    4.5460   -4.8547 C   0  0  0  0  0
    6.1874    2.3881   -7.6467 F   0  0  0  0  0
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    1.4354    2.6573    5.1262 H   0  0  0  0  0
    5.5484    5.8182   -2.1832 H   0  0  0  0  0
    4.3684    1.5178   -3.6197 H   0  0  0  0  0
    5.2001    0.7963   -5.8440 H   0  0  0  0  0
    6.1883    4.8474   -6.8204 H   0  0  0  0  0
    5.3652    5.6062   -4.6175 H   0  0  0  0  0
   -2.9538    0.2031   -0.0105 H   0  0  0  0  0
   -3.2565    0.1141    1.6602 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000391275

>  <PubChem CID>
5064340

>  <Formula>
C17H12FN5S

>  <Molecular Weight>
337.376000

>  <IUPAC Name>
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]diazenyl]-2H-isoindol-1-amine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC2=C(NC(=C2C=C1)N=NC3=NC(=CS3)C4=CC=C(C=C4)F)N

>  <Isomeric SMILES>
C1=CC2=C(NC(=C2C=C1)N=NC3=NC(=CS3)C4=CC=C(C=C4)F)N

>  <InChI Std. ID>
InChI=1S/C17H12FN5S/c18-11-7-5-10(6-8-11)14-9-24-17(20-14)23-22-16-13-4-2-1-3-12(13)15(19)21-16/h1-9,21H,19H2

>  <InChI Key>
MSLGDJPJOQVYIR-UHFFFAOYSA-N

