
 CHEMBL3353503

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.0667   -0.7710    1.3415 C   0  0  0  0  0
    3.9635   -1.7423    0.5698 C   0  0  0  0  0
    5.3586   -2.0039    1.1985 C   0  0  0  0  0
    4.9383   -3.4299    1.5458 C   0  0  0  0  0
    3.6426   -3.1260    0.9935 N   0  0  0  0  0
    2.4577   -3.8182    0.9453 C   0  0  0  0  0
    1.4032   -3.2872    0.5998 O   0  0  0  0  0
    2.5277   -5.2811    1.3990 C   0  0  0  0  0
    1.8790   -6.2608    0.4714 C   0  0  0  0  0
    0.8623   -7.0709    0.7565 C   0  0  0  0  0
    0.4984   -7.9834   -0.2084 O   0  0  0  0  0
    1.4699   -7.8017   -1.2696 C   0  0  0  0  0
    2.3666   -6.5796   -0.9069 C   0  0  0  0  0
    2.2526   -5.4331   -1.8687 C   0  0  0  0  0
    1.5035   -5.4570   -2.9790 C   0  0  0  0  0
    0.7416   -6.6202   -3.3481 C   0  0  0  0  0
    0.7127   -7.7083   -2.5689 C   0  0  0  0  0
    3.9410   -1.5397   -1.0136 C   0  0  0  0  0
    3.4543   -2.3910   -1.7718 O   0  0  0  0  0
    4.4929   -0.3756   -1.5970 N   0  0  0  0  0
    4.1635   -0.1416   -3.0138 C   0  0  0  0  0
    2.9135    0.7209   -3.2205 C   0  0  0  0  0
    1.6403    0.1136   -2.6396 C   0  0  0  0  0
    0.4685    1.0023   -2.9318 C   0  0  0  0  0
    0.1838    2.0299   -2.3382 O   0  0  0  0  0
   -0.2493    0.5963   -3.9940 O   0  0  0  0  0
    5.0512    0.7349   -0.8247 C   0  0  0  0  0
    6.2502    1.4133   -1.4507 C   0  0  0  0  0
    7.5369    0.8723   -1.3022 C   0  0  0  0  0
    8.6491    1.5270   -1.8410 C   0  0  0  0  0
    8.4800    2.7153   -2.5482 C   0  0  0  0  0
    7.2078    3.2515   -2.7277 C   0  0  0  0  0
    6.0980    2.6054   -2.1775 C   0  0  0  0  0
    9.8499    3.5300   -3.1961 Cl  0  0  0  0  0
    2.9568   -1.0681    2.3912 H   0  0  0  0  0
    2.0654   -0.7240    0.9007 H   0  0  0  0  0
    3.4714    0.2437    1.3425 H   0  0  0  0  0
    5.6030   -1.3800    2.0649 H   0  0  0  0  0
    6.1991   -1.9605    0.4970 H   0  0  0  0  0
    4.9104   -3.6512    2.6164 H   0  0  0  0  0
    5.4720   -4.2156    1.0057 H   0  0  0  0  0
    2.0539   -5.3193    2.3885 H   0  0  0  0  0
    3.5655   -5.5950    1.5451 H   0  0  0  0  0
    0.2803   -7.1317    1.6620 H   0  0  0  0  0
    2.0923   -8.7060   -1.2963 H   0  0  0  0  0
    3.4164   -6.8969   -0.8711 H   0  0  0  0  0
    2.8196   -4.5395   -1.6520 H   0  0  0  0  0
    1.4546   -4.5821   -3.6219 H   0  0  0  0  0
    0.1737   -6.5770   -4.2733 H   0  0  0  0  0
    0.1167   -8.5676   -2.8586 H   0  0  0  0  0
    4.0228   -1.0968   -3.5329 H   0  0  0  0  0
    5.0227    0.3234   -3.5064 H   0  0  0  0  0
    2.7762    0.8759   -4.2985 H   0  0  0  0  0
    3.0693    1.7164   -2.7894 H   0  0  0  0  0
    1.6990    0.0104   -1.5512 H   0  0  0  0  0
    1.4502   -0.8856   -3.0468 H   0  0  0  0  0
   -0.9700    1.2560   -4.0659 H   0  0  0  0  0
    5.3559    0.3934    0.1662 H   0  0  0  0  0
    4.2468    1.4615   -0.6615 H   0  0  0  0  0
    7.6852   -0.0558   -0.7545 H   0  0  0  0  0
    9.6430    1.1092   -1.7022 H   0  0  0  0  0
    7.0730    4.1738   -3.2870 H   0  0  0  0  0
    5.1118    3.0423   -2.3203 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353503

>  <PubChem CID>
118719619

>  <Formula>
C26H29ClN2O5

>  <Molecular Weight>
484.977000

>  <IUPAC Name>
4-[[1-[2-(3a,7a-dihydro-1-benzofuran-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=COC3C2C=CC=C3)C(=O)N(CCCC(=O)O)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=COC3C2C=CC=C3)C(=O)N(CCCC(=O)O)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H29ClN2O5/c1-26(12-14-29(26)23(30)15-19-17-34-22-6-3-2-5-21(19)22)25(33)28(13-4-7-24(31)32)16-18-8-10-20(27)11-9-18/h2-3,5-6,8-11,17,21-22H,4,7,12-16H2,1H3,(H,31,32)

>  <InChI Key>
DDFQWVWBEJPTSM-UHFFFAOYSA-N

