
 CHEMBL2018357

 93 98  0  0  0  0  0  0  0  0999 V2000
  -10.3533   -6.3798    0.6334 C   0  0  0  0  0
   -9.1352   -7.2992    0.6226 C   0  0  0  0  0
   -7.9061   -6.5891    0.0466 C   0  0  0  0  0
   -7.5694   -5.3266    0.7372 N   0  0  0  0  0
   -8.7431   -4.4328    0.6287 C   0  0  0  0  0
  -10.0238   -5.0163    1.2350 C   0  0  0  0  0
   -7.0739   -5.5054    2.1327 C   0  0  0  0  0
   -5.8462   -6.4526    2.2422 C   0  0  0  0  0
   -4.5818   -5.8232    1.6531 C   0  0  0  0  0
   -4.2989   -4.5647    2.3332 N   0  0  0  0  0
   -5.3812   -3.5906    2.2114 C   0  0  0  0  0
   -6.6626   -4.1701    2.8143 C   0  0  0  0  0
   -3.3130   -4.3709    3.2999 C   0  0  0  0  0
   -3.3005   -3.3451    3.9921 O   0  0  0  0  0
   -2.2451   -5.4950    3.5501 C   0  0  0  0  0
   -1.1097   -4.8994    4.4116 C   0  0  0  0  0
   -0.2294   -3.9505    3.6130 C   0  0  0  0  0
   -0.2063   -3.9985    2.3812 O   0  0  0  0  0
    0.6412   -3.1174    4.3396 N   0  0  0  0  0
    0.3107   -2.7011    5.7039 C   0  0  0  0  0
    1.4493   -1.9931    6.4217 C   0  0  0  0  0
    2.0177   -0.8189    5.6042 C   0  0  0  0  0
    2.5059   -1.4344    4.2791 C   0  0  0  0  0
    1.4010   -2.1742    3.5281 C   0  0  0  0  0
    1.1170    0.3606    5.4759 N   0  0  0  0  0
    1.2292    1.1798    4.2671 C   0  0  0  0  0
    0.2999    2.3454    4.1856 C   0  0  0  0  0
    0.0921    3.0373    2.9855 C   0  0  0  0  0
   -0.7034    4.1834    2.9668 C   0  0  0  0  0
   -1.2878    4.6441    4.1459 C   0  0  0  0  0
   -1.0824    3.9563    5.3430 C   0  0  0  0  0
   -0.2885    2.8103    5.3497 C   0  0  0  0  0
   -0.0380    2.1271    6.5333 N   0  0  0  0  0
    0.6780    0.9723    6.6478 C   0  0  0  0  0
    0.8756    0.5274    7.7772 O   0  0  0  0  0
   -2.9424   -6.6171    4.2478 N   0  0  0  0  0
   -2.1082   -7.7640    4.6435 C   0  0  0  0  0
   -2.9965   -8.7745    5.3918 C   0  0  0  0  0
   -4.0102   -9.4570    4.4715 C   0  0  0  0  0
   -3.3372  -10.1264    3.2752 C   0  0  0  0  0
   -2.3845   -9.1903    2.5327 C   0  0  0  0  0
   -1.4104   -8.4758    3.4723 C   0  0  0  0  0
   -2.6102  -11.2613    3.7444 O   0  0  0  0  0
  -10.7058   -6.2405   -0.3963 H   0  0  0  0  0
  -11.1741   -6.8482    1.1881 H   0  0  0  0  0
   -9.3591   -8.1890    0.0224 H   0  0  0  0  0
   -8.9285   -7.6534    1.6390 H   0  0  0  0  0
   -7.0537   -7.2731    0.0150 H   0  0  0  0  0
   -8.0992   -6.3603   -1.0109 H   0  0  0  0  0
   -8.5425   -3.4454    1.0527 H   0  0  0  0  0
   -8.9225   -4.2311   -0.4367 H   0  0  0  0  0
   -9.9241   -5.1057    2.3228 H   0  0  0  0  0
  -10.8599   -4.3304    1.0556 H   0  0  0  0  0
   -7.8707   -5.9462    2.7435 H   0  0  0  0  0
   -6.0329   -7.4300    1.7895 H   0  0  0  0  0
   -5.6795   -6.6565    3.3080 H   0  0  0  0  0
   -3.7430   -6.5087    1.7281 H   0  0  0  0  0
   -4.7159   -5.6074    0.5867 H   0  0  0  0  0
   -5.1268   -2.6524    2.7140 H   0  0  0  0  0
   -5.5141   -3.3622    1.1478 H   0  0  0  0  0
   -6.4900   -4.3706    3.8809 H   0  0  0  0  0
   -7.4631   -3.4264    2.7881 H   0  0  0  0  0
   -1.8676   -5.8225    2.5767 H   0  0  0  0  0
   -0.4249   -5.6762    4.7653 H   0  0  0  0  0
   -1.5412   -4.4062    5.2862 H   0  0  0  0  0
    0.0524   -3.5846    6.2946 H   0  0  0  0  0
   -0.5770   -2.0608    5.6523 H   0  0  0  0  0
    1.1153   -1.7011    7.4195 H   0  0  0  0  0
    2.2586   -2.7180    6.5900 H   0  0  0  0  0
    2.9008   -0.4393    6.1363 H   0  0  0  0  0
    2.9673   -0.6840    3.6284 H   0  0  0  0  0
    3.3050   -2.1533    4.5094 H   0  0  0  0  0
    0.6781   -1.4778    3.0927 H   0  0  0  0  0
    1.8549   -2.7167    2.6899 H   0  0  0  0  0
    1.0280    0.5482    3.4005 H   0  0  0  0  0
    2.2600    1.5494    4.2130 H   0  0  0  0  0
    0.5584    2.6950    2.0645 H   0  0  0  0  0
   -0.8584    4.7224    2.0352 H   0  0  0  0  0
   -1.9000    5.5425    4.1328 H   0  0  0  0  0
   -1.5387    4.3252    6.2567 H   0  0  0  0  0
   -0.4010    2.4837    7.4046 H   0  0  0  0  0
   -3.3904   -6.2303    5.0822 H   0  0  0  0  0
   -1.3480   -7.4340    5.3593 H   0  0  0  0  0
   -3.5242   -8.2820    6.2184 H   0  0  0  0  0
   -2.3563   -9.5375    5.8536 H   0  0  0  0  0
   -4.5595  -10.2050    5.0556 H   0  0  0  0  0
   -4.7418   -8.7226    4.1182 H   0  0  0  0  0
   -4.1068  -10.4956    2.5877 H   0  0  0  0  0
   -1.8016   -9.7578    1.7972 H   0  0  0  0  0
   -2.9662   -8.4541    1.9744 H   0  0  0  0  0
   -0.7138   -9.2188    3.8837 H   0  0  0  0  0
   -0.7892   -7.7787    2.8991 H   0  0  0  0  0
   -2.2746  -11.7322    2.9618 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6 52  1  0  0  0
  6 53  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 11 60  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 36  1  0  0  0
 15 16  1  0  0  0
 15 63  1  0  0  0
 16 17  1  0  0  0
 16 64  1  0  0  0
 16 65  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 21 69  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 22 70  1  0  0  0
 23 24  1  0  0  0
 23 71  1  0  0  0
 23 72  1  0  0  0
 24 73  1  0  0  0
 24 74  1  0  0  0
 25 34  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 75  1  0  0  0
 26 76  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 77  1  0  0  0
 29 30  2  0  0  0
 29 78  1  0  0  0
 30 31  1  0  0  0
 30 79  1  0  0  0
 31 32  2  0  0  0
 31 80  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 81  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 82  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 38 39  1  0  0  0
 38 84  1  0  0  0
 38 85  1  0  0  0
 39 40  1  0  0  0
 39 86  1  0  0  0
 39 87  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 40 88  1  0  0  0
 41 42  1  0  0  0
 41 89  1  0  0  0
 41 90  1  0  0  0
 42 91  1  0  0  0
 42 92  1  0  0  0
 43 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2018357

>  <PubChem CID>
58864520

>  <Formula>
C33H50N6O4

>  <Molecular Weight>
594.801000

>  <IUPAC Name>
(2S)-2-[(4-hydroxycyclohexyl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(CC1)C2CCN(CC2)C(=O)C(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)NC6CCC(CC6)O

>  <Isomeric SMILES>
C1CCN(CC1)C2CCN(CC2)C(=O)[C@H](CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)NC6CCC(CC6)O

>  <InChI Std. ID>
InChI=1S/C33H50N6O4/c40-28-10-8-25(9-11-28)34-30(32(42)38-20-12-26(13-21-38)36-16-4-1-5-17-36)22-31(41)37-18-14-27(15-19-37)39-23-24-6-2-3-7-29(24)35-33(39)43/h2-3,6-7,25-28,30,34,40H,1,4-5,8-23H2,(H,35,43)/t25?,28?,30-/m0/s1

>  <InChI Key>
AYLBMSKJSZBJAD-HMNPYRHBSA-N

