
 CHEMBL2036321

 66 69  0  0  0  0  0  0  0  0999 V2000
   11.8619   -4.8032    3.0707 C   0  0  0  0  0
   10.9949   -3.9224    2.2137 C   0  0  0  0  0
    9.5983   -3.8808    2.3624 C   0  0  0  0  0
    8.8397   -3.0350    1.5286 C   0  0  0  0  0
    9.4233   -2.2591    0.5095 C   0  0  0  0  0
   10.8159   -2.3529    0.3611 C   0  0  0  0  0
   11.5889   -3.1624    1.1997 C   0  0  0  0  0
    8.6066   -1.3765   -0.3607 C   0  0  0  0  0
    9.1135   -0.1556   -0.8425 C   0  0  0  0  0
    8.3463    0.7142   -1.6395 C   0  0  0  0  0
    7.0371    0.3580   -1.9669 C   0  0  0  0  0
    6.5145   -0.8517   -1.5183 C   0  0  0  0  0
    7.2915   -1.7076   -0.7300 C   0  0  0  0  0
    8.9265    2.0327   -2.0916 C   0  0  0  0  0
    8.6606    3.2115   -1.1329 C   0  0  0  0  0
    9.2281    2.9969    0.2500 C   0  0  0  0  0
   10.1885    3.7094    0.8663 C   0  0  0  0  0
   10.6988    3.4251    2.2522 C   0  0  0  0  0
   10.9086    1.9402    2.5524 C   0  0  0  0  0
   11.9548    1.9406    3.6547 C   0  0  0  0  0
   12.7405    3.1961    3.3796 C   0  0  0  0  0
   13.7936    3.4960    3.9198 O   0  0  0  0  0
   12.0219    3.9828    2.4786 N   0  0  0  0  0
   12.3783    5.3923    2.2995 C   0  0  0  0  0
   12.0367    6.3264    3.4716 C   0  0  0  0  0
   10.2642    6.5217    3.8520 S   0  0  0  0  0
    9.6515    7.1398    2.3365 C   0  0  0  0  0
   10.4061    7.8316    1.5162 N   0  0  0  0  0
    9.6721    8.1976    0.3848 C   0  0  0  0  0
    8.3662    7.7371    0.3843 C   0  0  0  0  0
    8.0403    6.8681    1.8240 S   0  0  0  0  0
   10.2409    8.9995   -0.6919 C   0  0  0  0  0
    9.6238    9.4316   -1.6573 O   0  0  0  0  0
   11.5619    9.2629   -0.5620 O   0  0  0  0  0
    9.2006    4.4023   -1.7075 O   0  0  0  0  0
    8.8934   -4.7064    3.4044 C   0  0  0  0  0
   11.5527   -4.7595    4.1197 H   0  0  0  0  0
   12.9084   -4.4812    3.0370 H   0  0  0  0  0
   11.8075   -5.8378    2.7189 H   0  0  0  0  0
    7.7643   -2.9822    1.6905 H   0  0  0  0  0
   11.3275   -1.8017   -0.4244 H   0  0  0  0  0
   12.6657   -3.1975    1.0472 H   0  0  0  0  0
   10.1224    0.1508   -0.5708 H   0  0  0  0  0
    6.4184    1.0151   -2.5739 H   0  0  0  0  0
    5.4977   -1.1338   -1.7799 H   0  0  0  0  0
    6.8504   -2.6502   -0.4131 H   0  0  0  0  0
    8.5286    2.2812   -3.0851 H   0  0  0  0  0
   10.0072    1.9195   -2.2573 H   0  0  0  0  0
    7.5807    3.3700   -1.0356 H   0  0  0  0  0
    8.7659    2.1738    0.7940 H   0  0  0  0  0
   10.6042    4.5625    0.3419 H   0  0  0  0  0
   10.0183    3.8507    2.9953 H   0  0  0  0  0
   11.3053    1.4080    1.6779 H   0  0  0  0  0
    9.9871    1.4363    2.8619 H   0  0  0  0  0
   11.4949    2.0233    4.6443 H   0  0  0  0  0
   12.5953    1.0571    3.6063 H   0  0  0  0  0
   11.9807    5.7604    1.3523 H   0  0  0  0  0
   13.4701    5.4170    2.1843 H   0  0  0  0  0
   12.4567    7.3191    3.2757 H   0  0  0  0  0
   12.5152    5.9582    4.3853 H   0  0  0  0  0
    7.6102    7.8737   -0.3770 H   0  0  0  0  0
   11.7649    9.8117   -1.3449 H   0  0  0  0  0
   10.1442    4.2364   -1.8730 H   0  0  0  0  0
    7.8058   -4.6648    3.2822 H   0  0  0  0  0
    9.1344   -4.3392    4.4065 H   0  0  0  0  0
    9.1858   -5.7583    3.3196 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 36  1  0  0  0
  4  5  2  0  0  0
  4 40  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>
CHEMBL2036321

>  <PubChem CID>
10481859

>  <Formula>
C28H30N2O4S2

>  <Molecular Weight>
522.678000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-4-[3-(3,4-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=C(C=C(C=C1)C2=CC(=CC=C2)CC(C=CC3CCC(=O)N3CCSC4=NC(=CS4)C(=O)O)O)C

>  <Isomeric SMILES>
CC1=C(C=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/c1-18-6-7-22(14-19(18)2)21-5-3-4-20(15-21)16-24(31)10-8-23-9-11-26(32)30(23)12-13-35-28-29-25(17-36-28)27(33)34/h3-8,10,14-15,17,23-24,31H,9,11-13,16H2,1-2H3,(H,33,34)/b10-8+/t23-,24+/m0/s1

>  <InChI Key>
QBUJKNBDVBZVJH-IEZNSWIASA-N

