
 CHEMBL2036320

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.0076    3.2004   -3.2171 C   0  0  0  0  0
    1.4236    2.8359   -2.8839 C   0  0  0  0  0
    2.3817    2.6942   -3.8928 C   0  0  0  0  0
    3.7035    2.2974   -3.6043 C   0  0  0  0  0
    4.0875    2.0595   -2.2636 C   0  0  0  0  0
    3.1046    2.2009   -1.2628 C   0  0  0  0  0
    1.7920    2.5718   -1.5661 C   0  0  0  0  0
    5.4525    1.6471   -1.8685 C   0  0  0  0  0
    6.5842    2.4023   -2.2229 C   0  0  0  0  0
    7.8812    1.9953   -1.8685 C   0  0  0  0  0
    8.0449    0.8328   -1.1071 C   0  0  0  0  0
    6.9361    0.0817   -0.7252 C   0  0  0  0  0
    5.6549    0.4816   -1.1097 C   0  0  0  0  0
    9.0842    2.8003   -2.3024 C   0  0  0  0  0
    9.2614    4.1333   -1.5564 C   0  0  0  0  0
    9.5140    3.9323   -0.0825 C   0  0  0  0  0
   10.6957    4.0289    0.5535 C   0  0  0  0  0
   10.9793    3.7652    2.0067 C   0  0  0  0  0
    9.7755    3.6165    2.9372 C   0  0  0  0  0
   10.3159    2.7830    4.0879 C   0  0  0  0  0
   11.3828    1.9475    3.4288 C   0  0  0  0  0
   11.9584    1.0089    3.9552 O   0  0  0  0  0
   11.6678    2.4978    2.1783 N   0  0  0  0  0
   12.9150    2.1472    1.4953 C   0  0  0  0  0
   14.1434    2.7418    2.1883 C   0  0  0  0  0
   15.6459    2.4823    1.1965 S   0  0  0  0  0
   16.8260    2.9997    2.3784 C   0  0  0  0  0
   17.2968    2.1625    3.2716 N   0  0  0  0  0
   18.1937    2.8178    4.1163 C   0  0  0  0  0
   18.3608    4.1627    3.8282 C   0  0  0  0  0
   17.4091    4.6056    2.4742 S   0  0  0  0  0
   18.8877    2.1421    5.2086 C   0  0  0  0  0
   19.6261    2.6864    6.0171 O   0  0  0  0  0
   18.6689    0.8091    5.2812 O   0  0  0  0  0
   10.3483    4.8416   -2.1504 O   0  0  0  0  0
    4.6606    2.1608   -4.7606 C   0  0  0  0  0
   -0.0516    3.7204   -4.1788 H   0  0  0  0  0
   -0.4075    3.8714   -2.4579 H   0  0  0  0  0
   -0.6082    2.2973   -3.2702 H   0  0  0  0  0
    2.0948    2.8839   -4.9263 H   0  0  0  0  0
    3.3615    2.0191   -0.2203 H   0  0  0  0  0
    1.0632    2.6535   -0.7634 H   0  0  0  0  0
    6.4541    3.3198   -2.7934 H   0  0  0  0  0
    9.0383    0.5031   -0.8082 H   0  0  0  0  0
    7.0686   -0.8220   -0.1356 H   0  0  0  0  0
    4.8059   -0.1341   -0.8184 H   0  0  0  0  0
    9.0033    2.9941   -3.3809 H   0  0  0  0  0
    9.9974    2.1966   -2.2041 H   0  0  0  0  0
    8.3682    4.7568   -1.6797 H   0  0  0  0  0
    8.6236    3.6339    0.4658 H   0  0  0  0  0
   11.5686    4.3098   -0.0349 H   0  0  0  0  0
   11.6338    4.5572    2.3938 H   0  0  0  0  0
    8.9557    3.0552    2.4756 H   0  0  0  0  0
    9.3778    4.5809    3.2679 H   0  0  0  0  0
   10.7809    3.4108    4.8540 H   0  0  0  0  0
    9.5417    2.1522    4.5314 H   0  0  0  0  0
   12.8454    2.4609    0.4491 H   0  0  0  0  0
   12.9921    1.0526    1.5016 H   0  0  0  0  0
   14.2739    2.2844    3.1750 H   0  0  0  0  0
   14.0107    3.8184    2.3389 H   0  0  0  0  0
   18.9908    4.8798    4.3362 H   0  0  0  0  0
   19.2017    0.5206    6.0474 H   0  0  0  0  0
   10.3880    5.7058   -1.7073 H   0  0  0  0  0
    4.1220    2.0252   -5.7047 H   0  0  0  0  0
    5.3061    1.2851   -4.6428 H   0  0  0  0  0
    5.2733    3.0628   -4.8518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 35  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036320

>  <PubChem CID>
10414412

>  <Formula>
C28H30N2O4S2

>  <Molecular Weight>
522.678000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C2=CC(=CC=C2)CC(C=CC3CCC(=O)N3CCSC4=NC(=CS4)C(=O)O)O)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C2=CC(=CC=C2)C[C@@H](/C=C/[C@H]3CCC(=O)N3CCSC4=NC(=CS4)C(=O)O)O)C

>  <InChI Std. ID>
InChI=1S/C28H30N2O4S2/c1-18-6-10-24(19(2)14-18)21-5-3-4-20(15-21)16-23(31)9-7-22-8-11-26(32)30(22)12-13-35-28-29-25(17-36-28)27(33)34/h3-7,9-10,14-15,17,22-23,31H,8,11-13,16H2,1-2H3,(H,33,34)/b9-7+/t22-,23+/m0/s1

>  <InChI Key>
OAAKRDFPYNRCLP-DKARNCPTSA-N

