
 CHEMBL372820

 66 69  0  0  0  0  0  0  0  0999 V2000
    2.5053   -0.7878    0.2989 C   0  0  0  0  0
    2.0339    0.5828    0.8210 C   0  0  0  0  0
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   -0.0694    0.0082    3.4773 C   0  0  0  0  0
    2.7193    0.9530    2.0830 N   0  0  0  0  0
    4.1913    1.0311    2.0356 C   0  0  0  0  0
    4.7063    1.5171    3.4146 C   0  0  0  0  0
    6.2560    1.6336    3.4553 C   0  0  0  0  0
    6.8053    2.7360    2.5343 C   0  0  0  0  0
    7.6230    3.6485    3.4275 C   0  0  0  0  0
    7.0501    3.3951    4.8047 C   0  0  0  0  0
    6.7343    1.9570    4.8315 N   0  0  0  0  0
    7.8882    1.1239    5.2089 C   0  0  0  0  0
    8.3602    1.3604    6.6316 C   0  0  0  0  0
    9.7038    1.6663    6.8931 C   0  0  0  0  0
   10.1124    1.9131    8.2106 C   0  0  0  0  0
    9.2117    1.8482    9.2757 C   0  0  0  0  0
    7.8823    1.5237    9.0204 C   0  0  0  0  0
    7.4615    1.2787    7.7095 C   0  0  0  0  0
   11.5084    2.2532    8.4724 N   0  0  0  0  0
   11.7416    3.0421    9.3978 O   0  0  0  0  0
   12.3669    1.7285    7.7490 O   0  0  0  0  0
    4.0687    2.7732    3.7013 O   0  0  0  0  0
    2.4431   -1.5613    1.0719 H   0  0  0  0  0
    3.5433   -0.7546   -0.0503 H   0  0  0  0  0
    1.8937   -1.1140   -0.5504 H   0  0  0  0  0
    3.3381    1.6624   -0.5929 H   0  0  0  0  0
    2.0333    2.6503    0.0876 H   0  0  0  0  0
    1.6872    1.4469   -1.1599 H   0  0  0  0  0
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    0.1436    1.5723    1.3351 H   0  0  0  0  0
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    0.2406    1.0128    3.7615 H   0  0  0  0  0
    2.4671    0.2578    2.7914 H   0  0  0  0  0
    4.4922    1.7537    1.2720 H   0  0  0  0  0
    4.6349    0.0589    1.8017 H   0  0  0  0  0
    4.3842    0.8067    4.1873 H   0  0  0  0  0
    6.6566    0.6630    3.1328 H   0  0  0  0  0
    6.0085    3.3145    2.0550 H   0  0  0  0  0
    7.4326    2.3163    1.7403 H   0  0  0  0  0
    8.6822    3.3701    3.3871 H   0  0  0  0  0
    7.5385    4.6977    3.1290 H   0  0  0  0  0
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    6.1219    3.9644    4.9350 H   0  0  0  0  0
    8.7211    1.2600    4.5075 H   0  0  0  0  0
    7.6046    0.0646    5.1510 H   0  0  0  0  0
   10.4180    1.7305    6.0745 H   0  0  0  0  0
    9.5313    2.0459   10.2990 H   0  0  0  0  0
    7.1651    1.4673    9.8369 H   0  0  0  0  0
    6.4137    1.0455    7.5191 H   0  0  0  0  0
    3.1525    2.6588    3.3796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 15  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  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 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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 26 27  2  0  0  0
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 29 65  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 33 66  1  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL372820

>  <PubChem CID>
44405894

>  <Formula>
C27H33N3O3

>  <Molecular Weight>
447.579000

>  <IUPAC Name>
(1R)-2-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-1-[(2R)-1-[(3-nitrophenyl)methyl]pyrrolidin-2-yl]ethanol

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(C3CCCN3CC4=CC(=CC=C4)[N+](=O)[O-])O

>  <Isomeric SMILES>
CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H]([C@H]3CCCN3CC4=CC(=CC=C4)[N+](=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C27H33N3O3/c1-27(2,17-20-12-13-22-8-3-4-9-23(22)15-20)28-18-26(31)25-11-6-14-29(25)19-21-7-5-10-24(16-21)30(32)33/h3-5,7-10,12-13,15-16,25-26,28,31H,6,11,14,17-19H2,1-2H3/t25-,26-/m1/s1

>  <InChI Key>
BUYMPOCSZLJXOY-CLJLJLNGSA-N

