
 CHEMBL2177996

 61 62  0  0  0  0  0  0  0  0999 V2000
    1.9723   -0.6273    1.5388 C   0  0  0  0  0
    2.1195   -0.2688    0.0432 C   0  0  0  0  0
    2.9879   -1.3372   -0.6612 C   0  0  0  0  0
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    2.3056    3.5732   -0.3609 C   0  0  0  0  0
    3.6202    3.8599   -0.0218 C   0  0  0  0  0
    4.4991    2.8162    0.2952 C   0  0  0  0  0
    4.0620    1.4728    0.2862 C   0  0  0  0  0
    4.8623    0.3880    0.5192 O   0  0  0  0  0
    5.8455    0.4521    1.5404 C   0  0  0  0  0
    5.8816    3.2255    0.6058 C   0  0  0  0  0
    6.8658    2.8712   -0.0136 O   0  0  0  0  0
    5.8296    4.0122    1.7062 O   0  0  0  0  0
    7.0330    4.4878    2.3563 C   0  0  0  0  0
    7.9967    5.1829    1.3870 C   0  0  0  0  0
    6.5463    5.5214    3.3834 C   0  0  0  0  0
    7.7168    3.3349    3.0981 C   0  0  0  0  0
    1.3552    4.6918   -0.6171 C   0  0  0  0  0
    1.5081    5.6199   -1.5194 N   0  0  0  0  0
    2.6534    5.4280   -2.2983 O   0  0  0  0  0
    0.1145    4.7558    0.2612 C   0  0  0  0  0
    0.5985    5.1262    1.9794 S   0  0  0  0  0
   -1.0137    5.0485    2.7273 C   0  0  0  0  0
   -1.4122    3.8981    3.4131 C   0  0  0  0  0
   -2.6798    3.8330    3.9952 C   0  0  0  0  0
   -3.5483    4.9196    3.8985 C   0  0  0  0  0
   -3.1505    6.0726    3.2231 C   0  0  0  0  0
   -1.8844    6.1380    2.6394 C   0  0  0  0  0
    1.3321    0.0977    2.0569 H   0  0  0  0  0
    2.9363   -0.6371    2.0583 H   0  0  0  0  0
    1.5220   -1.6182    1.6673 H   0  0  0  0  0
    3.8923   -1.5904   -0.1014 H   0  0  0  0  0
    3.2834   -1.0103   -1.6638 H   0  0  0  0  0
    2.4435   -2.2837   -0.7661 H   0  0  0  0  0
   -0.0385    0.2065   -0.0683 H   0  0  0  0  0
    0.3452   -1.4372   -0.5363 H   0  0  0  0  0
    0.7165   -0.1141   -1.6473 H   0  0  0  0  0
    0.8196    2.0773   -0.6458 H   0  0  0  0  0
    3.9604    4.8933   -0.0031 H   0  0  0  0  0
    5.5433    1.0841    2.3797 H   0  0  0  0  0
    6.8077    0.7609    1.1248 H   0  0  0  0  0
    5.9898   -0.5642    1.9228 H   0  0  0  0  0
    8.5151    4.4654    0.7437 H   0  0  0  0  0
    8.7710    5.7398    1.9260 H   0  0  0  0  0
    7.4589    5.8753    0.7307 H   0  0  0  0  0
    5.8289    5.0730    4.0808 H   0  0  0  0  0
    6.0199    6.3435    2.8846 H   0  0  0  0  0
    7.3745    5.9425    3.9635 H   0  0  0  0  0
    7.0164    2.8445    3.7843 H   0  0  0  0  0
    8.5792    3.6834    3.6764 H   0  0  0  0  0
    8.0650    2.5634    2.4042 H   0  0  0  0  0
    2.6213    6.1871   -2.9102 H   0  0  0  0  0
   -0.4266    3.8061    0.2168 H   0  0  0  0  0
   -0.5521    5.5418   -0.1091 H   0  0  0  0  0
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   -3.8239    6.9230    3.1538 H   0  0  0  0  0
   -1.5824    7.0451    2.1213 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2177996

>  <PubChem CID>
71462539

>  <Formula>
C24H31NO4S

>  <Molecular Weight>
429.575000

>  <IUPAC Name>
tert-butyl 3-tert-butyl-5-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]-2-methoxybenzoate

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=CC(=CC(=C1OC)C(=O)OC(C)(C)C)C(=NO)CSC2=CC=CC=C2

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=CC(=C1OC)C(=O)OC(C)(C)C)/C(=N/O)/CSC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C24H31NO4S/c1-23(2,3)19-14-16(20(25-27)15-30-17-11-9-8-10-12-17)13-18(21(19)28-7)22(26)29-24(4,5)6/h8-14,27H,15H2,1-7H3/b25-20+

>  <InChI Key>
LGRGTWMKHBROJW-LKUDQCMESA-N

