
 CHEMBL427935

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.7733   -1.0317    1.5382 C   0  0  0  0  0
    2.9939    0.1586    2.2866 O   0  0  0  0  0
    3.5208    1.2077    1.5850 C   0  0  0  0  0
    4.2377    2.1305    2.3445 C   0  0  0  0  0
    4.8308    3.2398    1.7379 C   0  0  0  0  0
    4.7090    3.4530    0.3563 C   0  0  0  0  0
    3.9505    2.5394   -0.3916 C   0  0  0  0  0
    3.3621    1.4244    0.2172 C   0  0  0  0  0
    5.3417    4.6497   -0.3316 C   0  0  0  0  0
    4.4470    5.8852   -0.4681 C   0  0  0  0  0
    5.4370    7.0463   -0.6263 C   0  0  0  0  0
    6.6777    6.5701    0.1508 C   0  0  0  0  0
    6.5924    5.1062    0.3164 N   0  0  0  0  0
    7.7705    4.4070   -0.2568 C   0  0  0  0  0
    9.0280    4.6419    0.5832 C   0  0  0  0  0
   10.1628    4.6290    0.1177 O   0  0  0  0  0
    8.8124    4.7985    1.9225 N   0  0  0  0  0
    5.8225    7.4646   -2.0424 C   0  0  0  0  0
    6.4170    8.7337   -2.2076 C   0  0  0  0  0
    6.8200    9.1217   -3.4681 C   0  0  0  0  0
    6.6548    8.3084   -4.5599 C   0  0  0  0  0
    6.0741    7.0659   -4.4503 C   0  0  0  0  0
    5.6556    6.6441   -3.1811 C   0  0  0  0  0
    7.1243    8.8715   -5.7042 O   0  0  0  0  0
    7.6153   10.1325   -5.2027 C   0  0  0  0  0
    7.4148   10.3026   -3.7839 O   0  0  0  0  0
    3.5767    6.1101    0.7463 C   0  0  0  0  0
    3.8966    6.6380    1.7982 O   0  0  0  0  0
    2.3175    5.6618    0.5641 O   0  0  0  0  0
    2.5468   -1.8338    2.2473 H   0  0  0  0  0
    3.6694   -1.3235    0.9792 H   0  0  0  0  0
    1.9116   -0.9238    0.8724 H   0  0  0  0  0
    4.3480    1.9790    3.4153 H   0  0  0  0  0
    5.3888    3.9388    2.3574 H   0  0  0  0  0
    3.8082    2.6873   -1.4601 H   0  0  0  0  0
    2.7740    0.7516   -0.3981 H   0  0  0  0  0
    5.5943    4.3270   -1.3515 H   0  0  0  0  0
    3.7754    5.8090   -1.3317 H   0  0  0  0  0
    5.0274    7.9458   -0.1452 H   0  0  0  0  0
    7.6189    6.9029   -0.3029 H   0  0  0  0  0
    6.6517    7.0058    1.1575 H   0  0  0  0  0
    7.9633    4.7343   -1.2855 H   0  0  0  0  0
    7.6063    3.3228   -0.2611 H   0  0  0  0  0
    7.8653    4.9703    2.2402 H   0  0  0  0  0
    9.5967    5.0191    2.5182 H   0  0  0  0  0
    6.5723    9.4018   -1.3655 H   0  0  0  0  0
    5.9511    6.4320   -5.3215 H   0  0  0  0  0
    5.2046    5.6592   -3.1102 H   0  0  0  0  0
    8.6883   10.2013   -5.4160 H   0  0  0  0  0
    7.0993   10.9435   -5.7292 H   0  0  0  0  0
    1.8801    5.8070    1.4297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL427935

>  <PubChem CID>
11795139

>  <Formula>
C21H22N2O6

>  <Molecular Weight>
398.415000

>  <IUPAC Name>
(2S,3S,4R)-1-(2-amino-2-oxoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2C(C(CN2CC(=O)N)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)[C@@H]2[C@H]([C@@H](CN2CC(=O)N)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H22N2O6/c1-27-14-5-2-12(3-6-14)20-19(21(25)26)15(9-23(20)10-18(22)24)13-4-7-16-17(8-13)29-11-28-16/h2-8,15,19-20H,9-11H2,1H3,(H2,22,24)(H,25,26)/t15-,19-,20+/m0/s1

>  <InChI Key>
CQNUXGPALBHTAC-RYGJVYDSSA-N

