
 CHEMBL371288

 86 90  0  0  0  0  0  0  0  0999 V2000
   -0.9031    3.5037    2.6932 C   0  0  0  0  0
   -0.1416    4.7183    3.2421 C   0  0  0  0  0
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    2.0427    3.8696    2.5978 C   0  0  0  0  0
    2.0023    2.8697    3.2951 O   0  0  0  0  0
    2.9810    4.0993    1.6418 N   0  0  0  0  0
    3.7972    3.0076    1.0995 C   0  0  0  0  0
    2.9581    2.1165    0.1668 C   0  0  0  0  0
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    4.7004    0.9376   -1.3139 C   0  0  0  0  0
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    4.2119   -1.2277   -0.9725 C   0  0  0  0  0
    4.1582   -2.6257   -1.0421 C   0  0  0  0  0
    3.2001   -3.2769   -0.2639 C   0  0  0  0  0
    2.3365   -2.5558    0.5570 C   0  0  0  0  0
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    4.9479    3.7220    0.3695 C   0  0  0  0  0
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    6.0263    4.0365    1.1804 N   0  0  0  0  0
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    7.2575    6.8216    2.0732 O   0  0  0  0  0
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   10.2665    3.3132    3.5751 S   0  0  0  0  0
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   11.1307    8.7319    3.0006 C   0  0  0  0  0
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   13.8405   10.0581    4.5701 C   0  0  0  0  0
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   15.3015   11.7893    3.7116 C   0  0  0  0  0
   15.0227   11.3763    2.4122 C   0  0  0  0  0
   14.1605   10.3000    2.1935 C   0  0  0  0  0
   10.6524    9.5586    1.7838 C   0  0  0  0  0
   11.3055   10.4256    1.2114 O   0  0  0  0  0
    9.3442    9.3722    1.4192 N   0  0  0  0  0
   -0.4171    2.5612    2.9614 H   0  0  0  0  0
   -0.9402    3.5346    1.5980 H   0  0  0  0  0
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   -0.4152    6.8846    3.2422 H   0  0  0  0  0
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    0.6241    5.4954    5.1258 H   0  0  0  0  0
    2.7793    4.8895    1.0389 H   0  0  0  0  0
    4.1932    2.4139    1.9329 H   0  0  0  0  0
    2.5717    2.7079   -0.6732 H   0  0  0  0  0
    2.0673    1.7707    0.7092 H   0  0  0  0  0
    5.2078    1.7643   -1.7954 H   0  0  0  0  0
    5.7335   -0.6173   -2.3098 H   0  0  0  0  0
    4.8256   -3.1875   -1.6873 H   0  0  0  0  0
    3.1248   -4.3616   -0.3047 H   0  0  0  0  0
    1.5950   -3.0826    1.1523 H   0  0  0  0  0
    1.7168   -0.6112    1.2553 H   0  0  0  0  0
    5.8754    3.9765    2.1828 H   0  0  0  0  0
    6.7573    5.5175   -0.0975 H   0  0  0  0  0
    8.8166    4.5877   -0.6514 H   0  0  0  0  0
    7.7687    3.1844   -0.6062 H   0  0  0  0  0
   10.2150    3.5867    0.7237 H   0  0  0  0  0
    9.1422    2.2104    0.9189 H   0  0  0  0  0
    8.0185    3.1946    2.8247 H   0  0  0  0  0
    7.9990    5.6833    4.4563 H   0  0  0  0  0
   10.8882    5.1984    4.9311 H   0  0  0  0  0
    9.4836    4.3561    5.5941 H   0  0  0  0  0
   10.3804    6.9047    2.1527 H   0  0  0  0  0
   10.8571    9.3082    3.8923 H   0  0  0  0  0
   12.9348    7.9737    2.0629 H   0  0  0  0  0
   12.8598    7.7008    3.7802 H   0  0  0  0  0
   13.3960    9.5562    5.4271 H   0  0  0  0  0
   14.9342   11.4520    5.8036 H   0  0  0  0  0
   15.9726   12.6256    3.8814 H   0  0  0  0  0
   15.4673   11.8915    1.5658 H   0  0  0  0  0
   13.9484    9.9985    1.1687 H   0  0  0  0  0
    8.7012    8.8485    1.9970 H   0  0  0  0  0
    8.9620   10.0072    0.7312 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL371288

>  <PubChem CID>
11571021

>  <Formula>
C33H40N6O6S

>  <Molecular Weight>
648.779000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-[[(3R,6S,8aS)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC3CCC4N(C3=O)C(CS4)C(=O)NC(CC5=CC=CC=C5)C(=O)N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H]3CC[C@H]4N(C3=O)[C@@H](CS4)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C33H40N6O6S/c1-33(2,3)45-32(44)38-25(16-20-17-35-22-12-8-7-11-21(20)22)29(41)36-23-13-14-27-39(31(23)43)26(18-46-27)30(42)37-24(28(34)40)15-19-9-5-4-6-10-19/h4-12,17,23-27,35H,13-16,18H2,1-3H3,(H2,34,40)(H,36,41)(H,37,42)(H,38,44)/t23-,24+,25-,26-,27-/m0/s1

>  <InChI Key>
BCTNVHYDCBUXNU-YUDMECHNSA-N

