
 CHEMBL2037291

 68 72  0  0  0  0  0  0  0  0999 V2000
    3.3078   -0.3750   -8.7507 C   0  0  0  0  0
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    6.7320   -1.9566    5.5784 C   0  0  0  0  0
    5.6255   -2.3125    4.8259 C   0  0  0  0  0
    5.3993   -1.2085    3.5377 S   0  0  0  0  0
    7.1537   -2.6903    6.7684 C   0  0  0  0  0
    6.6051   -3.6905    7.2134 O   0  0  0  0  0
    8.2368   -2.1768    7.3950 O   0  0  0  0  0
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    2.2641   -0.3890   -8.4199 H   0  0  0  0  0
    3.4284   -1.1373   -9.5269 H   0  0  0  0  0
    3.5062    0.6123   -9.1804 H   0  0  0  0  0
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    6.0434   -0.2878   -8.8018 H   0  0  0  0  0
    8.7006   -0.8098   -2.7745 H   0  0  0  0  0
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   10.4472   -1.7285   -6.6038 H   0  0  0  0  0
   11.7953   -1.7253   -0.9213 H   0  0  0  0  0
   10.0689   -1.4590   -0.7711 H   0  0  0  0  0
   10.4235    1.0202   -1.1935 H   0  0  0  0  0
   10.6911   -0.2020    1.2288 H   0  0  0  0  0
   12.6498    2.1101    0.7977 H   0  0  0  0  0
   11.9094    0.4760    3.3041 H   0  0  0  0  0
   13.8840    2.7445    2.7257 H   0  0  0  0  0
   14.2237    1.1631    3.4435 H   0  0  0  0  0
   13.1800    1.8010    5.5198 H   0  0  0  0  0
   13.7561    3.4088    4.9681 H   0  0  0  0  0
    9.6181    2.3745    2.0248 H   0  0  0  0  0
    9.3212    3.3099    3.4883 H   0  0  0  0  0
    9.1084    1.2780    4.8638 H   0  0  0  0  0
    9.5496    0.2497    3.4927 H   0  0  0  0  0
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    8.3582   -2.7604    8.1696 H   0  0  0  0  0
   13.1612    0.2565   -1.1168 H   0  0  0  0  0
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    3.4929   -0.8136   -3.4871 H   0  0  0  0  0
    4.8505   -1.9222   -3.2160 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 41  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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  4  5  2  0  0  0
  4 39  1  0  0  0
  5 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2037291

>  <PubChem CID>
10076580

>  <Formula>
C29H29N3O5S2

>  <Molecular Weight>
563.687000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-4-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)N=C(O2)C3=CC(=CC=C3)CC(C=CC4CCC(=O)N4CCSC5=NC(=CS5)C(=O)O)O)C

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)N=C(O2)C3=CC(=CC=C3)C[C@@H](/C=C/[C@H]4CCC(=O)N4CCSC5=NC(=CS5)C(=O)O)O)C

>  <InChI Std. ID>
InChI=1S/C29H29N3O5S2/c1-17-12-18(2)26-23(13-17)30-27(37-26)20-5-3-4-19(14-20)15-22(33)8-6-21-7-9-25(34)32(21)10-11-38-29-31-24(16-39-29)28(35)36/h3-6,8,12-14,16,21-22,33H,7,9-11,15H2,1-2H3,(H,35,36)/b8-6+/t21-,22+/m0/s1

>  <InChI Key>
BBHKUNBVRUJLON-KLJHTQCXSA-N

