
 CHEMBL8925

 72 75  0  0  0  0  0  0  0  0999 V2000
   11.4071    2.6600    2.4173 C   0  0  0  0  0
   10.8199    2.4263    1.0352 C   0  0  0  0  0
    9.2944    2.3160    1.0801 C   0  0  0  0  0
    8.7327    2.0084   -0.3088 C   0  0  0  0  0
    7.2686    1.9650   -0.3655 N   0  0  0  0  0
    6.6299    0.6616   -0.1459 C   0  0  0  0  0
    6.3210    0.3518    1.3229 C   0  0  0  0  0
    5.6029   -0.9904    1.4678 C   0  0  0  0  0
    5.2312   -1.2683    2.9161 C   0  0  0  0  0
    6.4419    3.0780   -0.2906 C   0  0  0  0  0
    5.2702    2.9820    0.0862 O   0  0  0  0  0
    6.9855    4.3104   -0.5548 N   0  0  0  0  0
    6.5325    5.4417    0.2570 C   0  0  0  0  0
    6.5773    6.6866   -0.6410 C   0  0  0  0  0
    7.7216    6.2870   -1.5959 C   0  0  0  0  0
    7.5345    4.7764   -1.8605 C   0  0  0  0  0
    6.7487    4.2987   -3.0838 C   0  0  0  0  0
    5.9406    5.1155   -3.8845 C   0  0  0  0  0
    5.2690    4.6096   -5.0056 C   0  0  0  0  0
    5.3825    3.2702   -5.3628 C   0  0  0  0  0
    6.2079    2.4450   -4.6096 C   0  0  0  0  0
    6.8845    2.9582   -3.4944 C   0  0  0  0  0
    4.6740    2.8992   -6.4710 O   0  0  0  0  0
    4.4418    1.5046   -6.6255 C   0  0  0  0  0
    8.0757    7.1373   -2.7790 C   0  0  0  0  0
    8.6728    6.7697   -3.7766 O   0  0  0  0  0
    7.8302    8.4466   -2.5981 O   0  0  0  0  0
    5.2181    7.0850   -1.2014 C   0  0  0  0  0
    4.9685    8.4442   -1.4727 C   0  0  0  0  0
    3.7238    8.8146   -1.9418 C   0  0  0  0  0
    2.7238    7.8975   -2.1466 C   0  0  0  0  0
    2.9134    6.5608   -1.8902 C   0  0  0  0  0
    4.1653    6.1587   -1.4079 C   0  0  0  0  0
    1.5787    8.4677   -2.6052 O   0  0  0  0  0
    1.9670    9.8555   -2.6471 C   0  0  0  0  0
    3.3338   10.0827   -2.2428 O   0  0  0  0  0
   12.4969    2.7413    2.3563 H   0  0  0  0  0
   11.1666    1.8307    3.0903 H   0  0  0  0  0
   11.0205    3.5845    2.8574 H   0  0  0  0  0
   11.2477    1.5076    0.6165 H   0  0  0  0  0
   11.1130    3.2505    0.3745 H   0  0  0  0  0
    8.8672    3.2492    1.4646 H   0  0  0  0  0
    9.0146    1.5261    1.7829 H   0  0  0  0  0
    9.1217    1.0488   -0.6709 H   0  0  0  0  0
    9.1010    2.7552   -1.0082 H   0  0  0  0  0
    7.2649   -0.1195   -0.5798 H   0  0  0  0  0
    5.6931    0.6508   -0.7181 H   0  0  0  0  0
    5.7015    1.1436    1.7586 H   0  0  0  0  0
    7.2454    0.3242    1.9068 H   0  0  0  0  0
    6.2485   -1.7962    1.0998 H   0  0  0  0  0
    4.6926   -0.9974    0.8571 H   0  0  0  0  0
    6.1187   -1.2732    3.5567 H   0  0  0  0  0
    4.7436   -2.2444    3.0022 H   0  0  0  0  0
    4.5388   -0.5092    3.2946 H   0  0  0  0  0
    7.2815    5.5410    1.0538 H   0  0  0  0  0
    5.5729    5.2665    0.7535 H   0  0  0  0  0
    6.9056    7.5294   -0.0158 H   0  0  0  0  0
    8.6341    6.3633   -0.9771 H   0  0  0  0  0
    8.5419    4.3667   -1.9792 H   0  0  0  0  0
    5.8045    6.1711   -3.6792 H   0  0  0  0  0
    4.6457    5.2738   -5.5997 H   0  0  0  0  0
    6.3628    1.4031   -4.8668 H   0  0  0  0  0
    7.5377    2.2827   -2.9488 H   0  0  0  0  0
    3.7451    1.3729   -7.4590 H   0  0  0  0  0
    3.9758    1.0777   -5.7305 H   0  0  0  0  0
    5.3663    0.9765   -6.8792 H   0  0  0  0  0
    8.1535    8.8688   -3.4230 H   0  0  0  0  0
    5.7249    9.2051   -1.3073 H   0  0  0  0  0
    2.1206    5.8388   -2.0516 H   0  0  0  0  0
    4.3031    5.0963   -1.2080 H   0  0  0  0  0
    1.8385   10.2249   -3.6709 H   0  0  0  0  0
    1.3060   10.4245   -1.9829 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  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 62  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 67  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 30 36  1  0  0  0
 30 31  2  0  0  0
 31 34  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 35 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL8925

>  <PubChem CID>
10625083

>  <Formula>
C28H36N2O6

>  <Molecular Weight>
496.604000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN(CCCC)C(=O)N1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCN(CCCC)C(=O)N1C[C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C28H36N2O6/c1-4-6-14-29(15-7-5-2)28(33)30-17-22(20-10-13-23-24(16-20)36-18-35-23)25(27(31)32)26(30)19-8-11-21(34-3)12-9-19/h8-13,16,22,25-26H,4-7,14-15,17-18H2,1-3H3,(H,31,32)/t22-,25-,26+/m0/s1

>  <InChI Key>
BJVKQDFBWZHLEG-UCGXPXSYSA-N

