
 CHEMBL601270

 90 93  0  0  0  0  0  0  0  0999 V2000
   12.1147   -3.2327   -6.6558 C   0  0  0  0  0
   11.0478   -3.9584   -5.8510 C   0  0  0  0  0
    9.8911   -3.0579   -5.4025 C   0  0  0  0  0
   10.2864   -1.8534   -4.5407 C   0  0  0  0  0
   11.0806   -2.2490   -3.2967 C   0  0  0  0  0
   11.4583   -1.1275   -2.4859 O   0  0  0  0  0
   12.5015   -0.3860   -2.9478 C   0  0  0  0  0
   12.9671   -0.4855   -4.0764 O   0  0  0  0  0
   12.9787    0.4919   -2.0017 N   0  0  0  0  0
   13.8423    1.5993   -2.4039 C   0  0  0  0  0
   13.1072    2.9353   -2.1921 C   0  0  0  0  0
   12.5863    3.0346   -0.8140 N   0  0  0  0  0
   11.7730    1.8887   -0.3767 C   0  0  0  0  0
   12.4932    0.5613   -0.6237 C   0  0  0  0  0
   12.6253    4.1636   -0.0080 C   0  0  0  0  0
   12.1770    4.1366    1.1421 O   0  0  0  0  0
   13.2770    5.4466   -0.5721 C   0  0  0  0  0
   12.9908    6.6791    0.3124 C   0  0  0  0  0
   11.5159    7.0608    0.4463 C   0  0  0  0  0
   10.8884    7.4375   -0.8656 C   0  0  0  0  0
   10.6744    6.6865   -1.8025 O   0  0  0  0  0
   10.5471    8.7369   -0.9325 O   0  0  0  0  0
   14.7210    5.2367   -0.6922 N   0  0  0  0  0
   15.5040    6.0357   -1.4953 C   0  0  0  0  0
   15.0586    6.9783   -2.1438 O   0  0  0  0  0
   16.9571    5.6969   -1.5258 C   0  0  0  0  0
   17.8530    6.6606   -1.9602 C   0  0  0  0  0
   19.2143    6.3712   -1.9566 C   0  0  0  0  0
   19.5933    5.0902   -1.5443 C   0  0  0  0  0
   18.6308    4.1449   -1.1623 C   0  0  0  0  0
   17.3085    4.4495   -1.1155 N   0  0  0  0  0
   18.9884    2.7512   -0.8064 C   0  0  0  0  0
   18.2047    2.0097    0.0968 C   0  0  0  0  0
   18.5333    0.6940    0.4420 C   0  0  0  0  0
   19.6550    0.0855   -0.1126 C   0  0  0  0  0
   20.4423    0.7879   -1.0182 C   0  0  0  0  0
   20.1090    2.1021   -1.3637 C   0  0  0  0  0
   20.1185    7.3688   -2.3507 N   0  0  0  0  0
   20.0654    7.6579   -3.7952 C   0  0  0  0  0
   20.7466    8.9973   -4.0668 C   0  0  0  0  0
   22.1741    9.0224   -3.5282 C   0  0  0  0  0
   22.2203    8.6498   -2.0399 C   0  0  0  0  0
   21.4876    7.3114   -1.8072 C   0  0  0  0  0
   23.5698    8.4996   -1.5778 O   0  0  0  0  0
   24.3048    9.7161   -1.5526 C   0  0  0  0  0
   12.8917   -3.9374   -6.9700 H   0  0  0  0  0
   12.6018   -2.4485   -6.0697 H   0  0  0  0  0
   11.6858   -2.7777   -7.5537 H   0  0  0  0  0
   11.5117   -4.4407   -4.9832 H   0  0  0  0  0
   10.6391   -4.7705   -6.4640 H   0  0  0  0  0
    9.1738   -3.6720   -4.8439 H   0  0  0  0  0
    9.3589   -2.6931   -6.2901 H   0  0  0  0  0
    9.3792   -1.3185   -4.2317 H   0  0  0  0  0
   10.8420   -1.1332   -5.1501 H   0  0  0  0  0
   11.9825   -2.8199   -3.5392 H   0  0  0  0  0
   10.4591   -2.8919   -2.6638 H   0  0  0  0  0
   14.1536    1.5046   -3.4487 H   0  0  0  0  0
   14.7410    1.5583   -1.7766 H   0  0  0  0  0
   13.7747    3.7577   -2.4445 H   0  0  0  0  0
   12.2399    2.9993   -2.8601 H   0  0  0  0  0
   11.5016    1.9669    0.6803 H   0  0  0  0  0
   10.8437    1.9252   -0.9584 H   0  0  0  0  0
   13.3746    0.4909    0.0255 H   0  0  0  0  0
   11.8391   -0.2796   -0.3774 H   0  0  0  0  0
   12.8856    5.6269   -1.5778 H   0  0  0  0  0
   13.5333    7.5462   -0.0847 H   0  0  0  0  0
   13.3958    6.5059    1.3181 H   0  0  0  0  0
   11.4356    7.9136    1.1316 H   0  0  0  0  0
   10.9114    6.2644    0.8898 H   0  0  0  0  0
   10.1581    8.8376   -1.8263 H   0  0  0  0  0
   15.1801    4.4878   -0.1802 H   0  0  0  0  0
   17.4972    7.6428   -2.2561 H   0  0  0  0  0
   20.6421    4.8166   -1.5306 H   0  0  0  0  0
   17.3234    2.4616    0.5478 H   0  0  0  0  0
   17.9105    0.1469    1.1450 H   0  0  0  0  0
   19.9115   -0.9361    0.1555 H   0  0  0  0  0
   21.3137    0.3138   -1.4635 H   0  0  0  0  0
   20.7364    2.6053   -2.0961 H   0  0  0  0  0
   19.0340    7.7198   -4.1624 H   0  0  0  0  0
   20.5666    6.8580   -4.3557 H   0  0  0  0  0
   20.7550    9.1963   -5.1442 H   0  0  0  0  0
   20.1695    9.8023   -3.5943 H   0  0  0  0  0
   22.8061    8.3321   -4.1011 H   0  0  0  0  0
   22.5972   10.0209   -3.6852 H   0  0  0  0  0
   21.7204    9.4275   -1.4469 H   0  0  0  0  0
   22.0593    6.4947   -2.2679 H   0  0  0  0  0
   21.4673    7.1170   -0.7265 H   0  0  0  0  0
   25.2189    9.5501   -0.9758 H   0  0  0  0  0
   23.7323   10.5171   -1.0752 H   0  0  0  0  0
   24.5940   10.0070   -2.5662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5  6  1  0  0  0
  5 55  1  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 11 60  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 61  1  0  0  0
 13 62  1  0  0  0
 14 63  1  0  0  0
 14 64  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 17 65  1  0  0  0
 18 19  1  0  0  0
 18 66  1  0  0  0
 18 67  1  0  0  0
 19 20  1  0  0  0
 19 68  1  0  0  0
 19 69  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 71  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 72  1  0  0  0
 28 29  2  0  0  0
 28 38  1  0  0  0
 29 30  1  0  0  0
 29 73  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 34 35  2  0  0  0
 34 75  1  0  0  0
 35 36  1  0  0  0
 35 76  1  0  0  0
 36 37  2  0  0  0
 36 77  1  0  0  0
 37 78  1  0  0  0
 38 43  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 79  1  0  0  0
 39 80  1  0  0  0
 40 41  1  0  0  0
 40 81  1  0  0  0
 40 82  1  0  0  0
 41 42  1  0  0  0
 41 83  1  0  0  0
 41 84  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 85  1  0  0  0
 43 86  1  0  0  0
 43 87  1  0  0  0
 44 45  1  0  0  0
 45 88  1  0  0  0
 45 89  1  0  0  0
 45 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL601270

>  <PubChem CID>
46232924

>  <Formula>
C33H45N5O7

>  <Molecular Weight>
623.751000

>  <IUPAC Name>
(4S)-4-[[4-(3-methoxypiperidin-1-yl)-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCCC(C4)OC

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCCC(C4)OC

>  <InChI Std. ID>
InChI=1S/C33H45N5O7/c1-3-4-8-20-45-33(43)37-18-16-36(17-19-37)32(42)27(13-14-30(39)40)35-31(41)29-22-25(38-15-9-12-26(23-38)44-2)21-28(34-29)24-10-6-5-7-11-24/h5-7,10-11,21-22,26-27H,3-4,8-9,12-20,23H2,1-2H3,(H,35,41)(H,39,40)/t26?,27-/m0/s1

>  <InChI Key>
BENZZVSVNAGPOJ-GEVKEYJPSA-N

