
 CHEMBL382029

 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.9258   -1.3748    1.3486 C   0  0  0  0  0
   -1.6666   -0.7400    2.5212 C   0  0  0  0  0
   -0.5395   -0.3714    3.4497 C   0  0  0  0  0
   -0.6438   -0.1718    4.6481 O   0  0  0  0  0
    0.6250   -0.2969    2.6934 N   0  0  0  0  0
    0.4049   -0.6195    1.2949 C   0  0  0  0  0
    0.2791    0.6277    0.4023 C   0  0  0  0  0
    1.6047    1.3722    0.1956 C   0  0  0  0  0
    1.4770    2.5040   -0.8330 C   0  0  0  0  0
    2.8235    3.2263   -1.0162 C   0  0  0  0  0
    2.6999    4.4588   -1.8841 C   0  0  0  0  0
    2.3727    5.6985   -1.3193 C   0  0  0  0  0
    2.2287    6.8264   -2.1289 C   0  0  0  0  0
    2.4035    6.7245   -3.5080 C   0  0  0  0  0
    2.7285    5.4962   -4.0796 C   0  0  0  0  0
    2.8798    4.3688   -3.2718 C   0  0  0  0  0
    1.0571    1.9301   -2.0730 O   0  0  0  0  0
    1.9431   -0.1601    3.2895 C   0  0  0  0  0
    2.4616   -1.4844    3.8459 C   0  0  0  0  0
    3.8479   -1.3044    4.4673 C   0  0  0  0  0
    4.4060   -2.5552    5.0930 C   0  0  0  0  0
    3.8947   -3.8357    5.1387 C   0  0  0  0  0
    4.7360   -4.7324    5.8590 C   0  0  0  0  0
    5.8742   -4.1174    6.3441 C   0  0  0  0  0
    5.9155   -2.4646    5.9046 S   0  0  0  0  0
    6.9515   -4.6724    7.1263 C   0  0  0  0  0
    7.9695   -4.1295    7.5350 O   0  0  0  0  0
    6.7341   -5.9785    7.4138 O   0  0  0  0  0
   -0.7361   -2.4325    1.5749 H   0  0  0  0  0
   -1.4992   -1.3350    0.4172 H   0  0  0  0  0
   -2.3501   -1.4494    2.9942 H   0  0  0  0  0
   -2.2035    0.1671    2.2282 H   0  0  0  0  0
    1.1993   -1.2814    0.9326 H   0  0  0  0  0
   -0.4573    1.3269    0.8180 H   0  0  0  0  0
   -0.1050    0.3066   -0.5738 H   0  0  0  0  0
    2.3624    0.6544   -0.1423 H   0  0  0  0  0
    1.9419    1.7987    1.1459 H   0  0  0  0  0
    0.7001    3.2061   -0.5059 H   0  0  0  0  0
    3.5580    2.5482   -1.4691 H   0  0  0  0  0
    3.2319    3.5219   -0.0416 H   0  0  0  0  0
    2.2302    5.7957   -0.2451 H   0  0  0  0  0
    1.9795    7.7863   -1.6835 H   0  0  0  0  0
    2.2886    7.6033   -4.1371 H   0  0  0  0  0
    2.8659    5.4162   -5.1546 H   0  0  0  0  0
    3.1341    3.4158   -3.7316 H   0  0  0  0  0
    0.8434    2.6735   -2.6659 H   0  0  0  0  0
    1.8665    0.5715    4.1020 H   0  0  0  0  0
    2.6356    0.2358    2.5424 H   0  0  0  0  0
    2.5019   -2.2309    3.0423 H   0  0  0  0  0
    1.7592   -1.8687    4.5964 H   0  0  0  0  0
    3.7961   -0.5203    5.2338 H   0  0  0  0  0
    4.5448   -0.9552    3.6942 H   0  0  0  0  0
    2.9523   -4.1283    4.6900 H   0  0  0  0  0
    4.5126   -5.7802    6.0210 H   0  0  0  0  0
    7.5209   -6.2162    7.9472 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382029

>  <PubChem CID>
44409733

>  <Formula>
C22H27NO4S

>  <Molecular Weight>
401.521000

>  <IUPAC Name>
5-[3-[(2S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC=CC=C2)O)CCCC3=CC=C(S3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CCC(CC2=CC=CC=C2)O)CCCC3=CC=C(S3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H27NO4S/c24-18(15-16-5-2-1-3-6-16)10-8-17-9-13-21(25)23(17)14-4-7-19-11-12-20(28-19)22(26)27/h1-3,5-6,11-12,17-18,24H,4,7-10,13-15H2,(H,26,27)/t17-,18?/m0/s1

>  <InChI Key>
YGVZBXDRZZDCFJ-ZENAZSQFSA-N

