
 SCHEMBL14850857

 54 58  0  0  0  0  0  0  0  0999 V2000
    7.0398    1.9126   -0.8240 C   0  0  0  0  0
    6.2392    1.5394    0.4143 C   0  0  0  0  0
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    2.5696    4.9013    0.1752 C   0  0  0  0  0
    1.2696    5.1305    0.1515 N   0  0  0  0  0
    1.0698    6.4918    0.0550 N   0  0  0  0  0
    2.2524    7.0685    0.0165 C   0  0  0  0  0
    3.2131    6.1001    0.1108 N   0  0  0  0  0
    4.6156    6.4192    0.1423 C   0  0  0  0  0
    4.8074    7.7595    0.8409 C   0  0  0  0  0
    3.9471    8.8447    0.3396 N   0  0  0  0  0
    2.5854    8.5181   -0.1678 C   0  0  0  0  0
    2.4300    8.8704   -1.6537 C   0  0  0  0  0
    4.2394   10.2079    0.5096 C   0  0  0  0  0
    3.5090   11.1013    0.0895 O   0  0  0  0  0
    5.4765   10.6379    1.2117 C   0  0  0  0  0
    5.8027   10.1698    2.4831 C   0  0  0  0  0
    6.9633   10.6216    3.1234 C   0  0  0  0  0
    7.7968   11.6012    2.5500 C   0  0  0  0  0
    7.4141   12.0999    1.2897 C   0  0  0  0  0
    6.2738   11.6235    0.6256 C   0  0  0  0  0
    9.0082   12.0943    3.2571 C   0  0  0  0  0
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   11.2858   13.0019    3.2294 C   0  0  0  0  0
   11.3266   13.0047    4.6194 C   0  0  0  0  0
   10.2219   12.5644    5.3382 C   0  0  0  0  0
    9.0769   12.1251    4.6643 C   0  0  0  0  0
    8.0553    1.5101   -0.7552 H   0  0  0  0  0
    7.1144    2.9999   -0.9365 H   0  0  0  0  0
    6.5739    1.5128   -1.7310 H   0  0  0  0  0
    6.7347    1.9482    1.3031 H   0  0  0  0  0
    6.2347    0.4492    0.5258 H   0  0  0  0  0
    1.3707    2.2820    0.2640 H   0  0  0  0  0
    5.1614    5.6530    0.6953 H   0  0  0  0  0
    4.9679    6.4489   -0.8934 H   0  0  0  0  0
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    5.8589    8.0522    0.7667 H   0  0  0  0  0
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    2.5469    9.9419   -1.8381 H   0  0  0  0  0
    1.4373    8.5853   -2.0222 H   0  0  0  0  0
    5.1564    9.4702    3.0033 H   0  0  0  0  0
    7.2015   10.1942    4.0950 H   0  0  0  0  0
    7.9863   12.8924    0.8110 H   0  0  0  0  0
    5.9987   12.0446   -0.3400 H   0  0  0  0  0
   10.1650   12.5410    1.4714 H   0  0  0  0  0
   12.1449   13.3500    2.6615 H   0  0  0  0  0
   12.2149   13.3510    5.1407 H   0  0  0  0  0
   10.2433   12.5653    6.4250 H   0  0  0  0  0
    8.2270   11.8156    5.2682 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL14850857

>  <PubChem CID>
71549360

>  <Formula>
C24H23N5OS

>  <Molecular Weight>
429.542000

>  <IUPAC Name>
[(8R)-3-(2-ethyl-1,3-thiazol-4-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC(=CS1)C2=NN=C3N2CCN(C3C)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCC1=NC(=CS1)C2=NN=C3N2CCN([C@@H]3C)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H23N5OS/c1-3-21-25-20(15-31-21)23-27-26-22-16(2)28(13-14-29(22)23)24(30)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15-16H,3,13-14H2,1-2H3/t16-/m1/s1

>  <InChI Key>
BKHKRYBQDLJGGK-MRXNPFEDSA-N

