
 CHEMBL3911081

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.4335    2.9025   -1.3984 C   0  0  0  0  0
    3.4551    1.9717   -0.7231 C   0  0  0  0  0
    4.7720    2.7120   -0.3864 C   0  0  0  0  0
    5.5305    3.2332   -1.5821 C   0  0  0  0  0
    5.2553    4.5090   -2.0941 C   0  0  0  0  0
    5.9459    4.9940   -3.2037 C   0  0  0  0  0
    6.9335    4.2154   -3.8046 C   0  0  0  0  0
    7.2263    2.9507   -3.2949 C   0  0  0  0  0
    6.5250    2.4574   -2.1928 C   0  0  0  0  0
    2.8854    1.2917    0.5522 C   0  0  0  0  0
    2.5238    2.2522    1.6604 C   0  0  0  0  0
    1.2907    2.6504    2.0260 C   0  0  0  0  0
    0.9339    3.5686    3.1607 C   0  0  0  0  0
    1.8286    3.4928    4.3935 C   0  0  0  0  0
    1.4619    4.7757    5.1083 C   0  0  0  0  0
    1.1544    5.7343    3.9593 C   0  0  0  0  0
    0.9712    6.9401    4.0520 O   0  0  0  0  0
    1.0162    4.9664    2.7795 N   0  0  0  0  0
    0.3223    5.5250    1.6209 C   0  0  0  0  0
    1.1068    6.6660    0.9669 C   0  0  0  0  0
    0.4202    7.1697   -0.3073 C   0  0  0  0  0
    1.1149    8.3778   -0.8676 C   0  0  0  0  0
    0.6847    9.6903   -0.8625 C   0  0  0  0  0
    1.6591   10.5793   -1.4017 C   0  0  0  0  0
    2.8046    9.9226   -1.8129 C   0  0  0  0  0
    2.6427    8.2271   -1.6291 S   0  0  0  0  0
    4.0502   10.4608   -2.3280 C   0  0  0  0  0
    4.9538    9.8305   -2.8603 O   0  0  0  0  0
    4.0977   11.8079   -2.0868 O   0  0  0  0  0
    5.3471   12.4171   -2.4164 C   0  0  0  0  0
    2.4732    5.1661    5.9229 F   0  0  0  0  0
    0.3745    4.5506    5.8965 F   0  0  0  0  0
    1.7785    0.4515    0.2410 O   0  0  0  0  0
    1.4827    2.3980   -1.5915 H   0  0  0  0  0
    2.7961    3.2404   -2.3739 H   0  0  0  0  0
    2.2306    3.7888   -0.7886 H   0  0  0  0  0
    3.6721    1.1727   -1.4460 H   0  0  0  0  0
    5.4344    2.0363    0.1715 H   0  0  0  0  0
    4.5777    3.5536    0.2902 H   0  0  0  0  0
    4.4934    5.1347   -1.6349 H   0  0  0  0  0
    5.7148    5.9821   -3.5965 H   0  0  0  0  0
    7.4760    4.5968   -4.6634 H   0  0  0  0  0
    8.0040    2.3487   -3.7568 H   0  0  0  0  0
    6.7673    1.4690   -1.8091 H   0  0  0  0  0
    3.6512    0.6153    0.9526 H   0  0  0  0  0
    3.3865    2.6392    2.1988 H   0  0  0  0  0
    0.4341    2.2612    1.4805 H   0  0  0  0  0
   -0.1041    3.3664    3.4598 H   0  0  0  0  0
    2.8973    3.5090    4.1519 H   0  0  0  0  0
    1.6237    2.6028    4.9965 H   0  0  0  0  0
   -0.6618    5.8766    1.9532 H   0  0  0  0  0
    0.1660    4.7327    0.8821 H   0  0  0  0  0
    2.1214    6.3177    0.7368 H   0  0  0  0  0
    1.2230    7.5005    1.6671 H   0  0  0  0  0
   -0.6220    7.4303   -0.0811 H   0  0  0  0  0
    0.3879    6.3726   -1.0610 H   0  0  0  0  0
   -0.2686   10.0056   -0.4564 H   0  0  0  0  0
    1.5359   11.6550   -1.4583 H   0  0  0  0  0
    5.3597   13.4193   -1.9779 H   0  0  0  0  0
    5.4438   12.5070   -3.5024 H   0  0  0  0  0
    6.1869   11.8539   -1.9964 H   0  0  0  0  0
    1.1193    0.9740   -0.2391 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 33  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 31  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3911081

>  <PubChem CID>
90054462

>  <Formula>
C25H29F2NO4S

>  <Molecular Weight>
477.567000

>  <IUPAC Name>
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)C(C=CC2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)OC)(F)F)O

>  <Isomeric SMILES>
C[C@@H](CC1=CC=CC=C1)[C@@H](/C=C/[C@H]2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)OC)(F)F)O

>  <InChI Std. ID>
InChI=1S/C25H29F2NO4S/c1-17(15-18-7-4-3-5-8-18)21(29)12-10-19-16-25(26,27)24(31)28(19)14-6-9-20-11-13-22(33-20)23(30)32-2/h3-5,7-8,10-13,17,19,21,29H,6,9,14-16H2,1-2H3/b12-10+/t17-,19-,21+/m0/s1

>  <InChI Key>
BCRHPIFEIDKGNM-YAZIDRQLSA-N

