
 CHEMBL310997

 74 77  0  0  0  0  0  0  0  0999 V2000
   -0.8667    0.3630    1.5641 C   0  0  0  0  0
    0.0605   -0.4134    2.4899 C   0  0  0  0  0
    1.4694   -0.0854    1.9853 C   0  0  0  0  0
    1.2074   -0.1125    0.5351 N   0  0  0  0  0
   -0.0428    0.6161    0.3077 C   0  0  0  0  0
    2.2747    0.3009   -0.3682 C   0  0  0  0  0
    3.5253   -0.5849   -0.2650 C   0  0  0  0  0
    4.5330   -0.2144   -1.3566 C   0  0  0  0  0
    5.8039   -1.0669   -1.2985 C   0  0  0  0  0
    6.7768   -0.6473   -2.4065 C   0  0  0  0  0
    8.1164   -1.3940   -2.3214 C   0  0  0  0  0
    9.0658   -0.9627   -3.3590 N   0  0  0  0  0
    9.3878    0.4688   -3.2750 C   0  0  0  0  0
   10.7564    0.5718   -3.9068 C   0  0  0  0  0
   11.4446   -0.6547   -3.3502 C   0  0  0  0  0
   10.3428   -1.7245   -3.3183 C   0  0  0  0  0
   10.3957   -2.6727   -4.5390 C   0  0  0  0  0
   11.5665   -3.6342   -4.5195 C   0  0  0  0  0
   11.4726   -4.8546   -3.8337 C   0  0  0  0  0
   12.5589   -5.7315   -3.8122 C   0  0  0  0  0
   13.7486   -5.3953   -4.4568 C   0  0  0  0  0
   13.8545   -4.1904   -5.1442 C   0  0  0  0  0
   12.7623   -3.3189   -5.1825 C   0  0  0  0  0
   14.8054   -6.2613   -4.4128 O   0  0  0  0  0
   12.4668   -6.9291   -3.1596 O   0  0  0  0  0
    2.0111    1.2528    2.5484 C   0  0  0  0  0
    2.4031    1.1743    4.0098 C   0  0  0  0  0
    3.6708    0.6928    4.3753 C   0  0  0  0  0
    4.0178    0.6227    5.7218 C   0  0  0  0  0
    3.1125    1.0143    6.7036 C   0  0  0  0  0
    1.8572    1.4888    6.3620 C   0  0  0  0  0
    1.5040    1.5752    5.0133 C   0  0  0  0  0
    3.4604    0.9351    8.0219 O   0  0  0  0  0
    5.2440    0.1749    6.1297 O   0  0  0  0  0
   -1.7782   -0.2065    1.3523 H   0  0  0  0  0
   -1.1601    1.3139    2.0230 H   0  0  0  0  0
   -0.1338   -1.4887    2.3714 H   0  0  0  0  0
   -0.1159   -0.1725    3.5404 H   0  0  0  0  0
    2.1473   -0.9029    2.2590 H   0  0  0  0  0
    0.1247    1.6936    0.1852 H   0  0  0  0  0
   -0.5583    0.2465   -0.5849 H   0  0  0  0  0
    2.5460    1.3524   -0.2161 H   0  0  0  0  0
    1.8981    0.2268   -1.3971 H   0  0  0  0  0
    3.2447   -1.6402   -0.3715 H   0  0  0  0  0
    3.9945   -0.4681    0.7185 H   0  0  0  0  0
    4.8004    0.8450   -1.2548 H   0  0  0  0  0
    4.0637   -0.3329   -2.3415 H   0  0  0  0  0
    5.5502   -2.1276   -1.4089 H   0  0  0  0  0
    6.2818   -0.9443   -0.3194 H   0  0  0  0  0
    6.9404    0.4332   -2.3234 H   0  0  0  0  0
    6.3171   -0.8289   -3.3857 H   0  0  0  0  0
    7.9209   -2.4670   -2.4415 H   0  0  0  0  0
    8.5523   -1.2545   -1.3232 H   0  0  0  0  0
    9.4398    0.8123   -2.2335 H   0  0  0  0  0
    8.6571    1.0812   -3.8130 H   0  0  0  0  0
   10.6887    0.5137   -5.0002 H   0  0  0  0  0
   11.2735    1.4977   -3.6396 H   0  0  0  0  0
   12.3292   -0.9156   -3.9330 H   0  0  0  0  0
   11.7756   -0.4453   -2.3246 H   0  0  0  0  0
   10.4453   -2.3072   -2.3933 H   0  0  0  0  0
   10.4158   -2.0966   -5.4742 H   0  0  0  0  0
    9.4733   -3.2680   -4.5835 H   0  0  0  0  0
   10.5483   -5.1130   -3.3248 H   0  0  0  0  0
   14.7711   -3.9141   -5.6562 H   0  0  0  0  0
   12.8551   -2.3840   -5.7329 H   0  0  0  0  0
   15.5492   -5.8760   -4.9005 H   0  0  0  0  0
   11.5530   -7.0564   -2.8645 H   0  0  0  0  0
    1.2862    2.0650    2.4123 H   0  0  0  0  0
    2.9046    1.5640    1.9929 H   0  0  0  0  0
    4.3723    0.3833    3.6058 H   0  0  0  0  0
    1.1590    1.7904    7.1368 H   0  0  0  0  0
    0.5177    1.9522    4.7515 H   0  0  0  0  0
    4.3712    0.5800    8.0122 H   0  0  0  0  0
    5.7679   -0.0330    5.3372 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 64  1  0  0  0
 23 65  1  0  0  0
 24 66  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 71  1  0  0  0
 32 72  1  0  0  0
 33 73  1  0  0  0
 34 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL310997

>  <PubChem CID>
9869262

>  <Formula>
C28H40N2O4

>  <Molecular Weight>
468.638000

>  <IUPAC Name>
4-[[(2R)-1-[6-[(2R)-2-[(3,4-dihydroxyphenyl)methyl]pyrrolidin-1-yl]hexyl]pyrrolidin-2-yl]methyl]benzene-1,2-diol

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(N(C1)CCCCCCN2CCCC2CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O

>  <Isomeric SMILES>
C1C[C@@H](N(C1)CCCCCCN2CCC[C@@H]2CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C28H40N2O4/c31-25-11-9-21(19-27(25)33)17-23-7-5-15-29(23)13-3-1-2-4-14-30-16-6-8-24(30)18-22-10-12-26(32)28(34)20-22/h9-12,19-20,23-24,31-34H,1-8,13-18H2/t23-,24-/m1/s1

>  <InChI Key>
VQJOREUOQIWUDM-DNQXCXABSA-N

