
 CHEMBL358863

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.8584    1.5496    0.0176 C   0  0  0  0  0
   -0.5740    1.4758    0.5413 C   0  0  0  0  0
   -1.2815    0.3144   -0.0174 N   0  0  0  0  0
   -0.5874   -0.9430    0.3162 C   0  0  0  0  0
    0.8704   -0.9699   -0.1855 C   0  0  0  0  0
    1.6372    0.2709    0.3062 C   0  0  0  0  0
    1.9380    0.1978    1.7025 O   0  0  0  0  0
    1.5315   -2.2976    0.2395 C   0  0  0  0  0
    2.9067   -2.4975   -0.3219 C   0  0  0  0  0
    4.0883   -2.0886    0.2668 C   0  0  0  0  0
    5.1243   -2.4331   -0.5545 N   0  0  0  0  0
    4.6504   -3.0873   -1.6665 C   0  0  0  0  0
    5.3437   -3.6243   -2.7579 C   0  0  0  0  0
    4.5929   -4.2502   -3.7575 C   0  0  0  0  0
    3.2065   -4.3331   -3.6659 C   0  0  0  0  0
    2.5285   -3.7841   -2.5706 C   0  0  0  0  0
    3.2610   -3.1480   -1.5472 C   0  0  0  0  0
   -2.6810    0.2485    0.4565 C   0  0  0  0  0
   -3.5149    1.4663    0.1119 C   0  0  0  0  0
   -3.6846    1.8662   -1.2224 C   0  0  0  0  0
   -4.4383    2.9999   -1.5321 C   0  0  0  0  0
   -5.0361    3.7409   -0.5136 C   0  0  0  0  0
   -4.8829    3.3488    0.8144 C   0  0  0  0  0
   -4.1284    2.2166    1.1263 C   0  0  0  0  0
    0.8383    1.7282   -1.0655 H   0  0  0  0  0
    1.3601    2.4068    0.4823 H   0  0  0  0  0
   -1.0665    2.4092    0.2472 H   0  0  0  0  0
   -0.5772    1.4451    1.6379 H   0  0  0  0  0
   -0.6135   -1.1168    1.4010 H   0  0  0  0  0
   -1.1239   -1.7794   -0.1513 H   0  0  0  0  0
    0.8426   -0.9303   -1.2846 H   0  0  0  0  0
    2.5992    0.3404   -0.2118 H   0  0  0  0  0
    1.1062    0.1500    2.1999 H   0  0  0  0  0
    0.8996   -3.1352   -0.0837 H   0  0  0  0  0
    1.5753   -2.3676    1.3341 H   0  0  0  0  0
    4.2695   -1.5607    1.1950 H   0  0  0  0  0
    6.0992   -2.2397   -0.3743 H   0  0  0  0  0
    6.4244   -3.5614   -2.8304 H   0  0  0  0  0
    5.1025   -4.6814   -4.6162 H   0  0  0  0  0
    2.6421   -4.8272   -4.4525 H   0  0  0  0  0
    1.4466   -3.8536   -2.5120 H   0  0  0  0  0
   -2.7037    0.0817    1.5413 H   0  0  0  0  0
   -3.1811   -0.6152   -0.0006 H   0  0  0  0  0
   -3.2097    1.3010   -2.0225 H   0  0  0  0  0
   -4.5532    3.3074   -2.5682 H   0  0  0  0  0
   -5.6186    4.6258   -0.7563 H   0  0  0  0  0
   -5.3481    3.9267    1.6077 H   0  0  0  0  0
   -4.0152    1.9290    2.1680 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
 16 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL358863

>  <PubChem CID>
44366589

>  <Formula>
C21H24N2O

>  <Molecular Weight>
320.436000

>  <IUPAC Name>
(3S)-1-benzyl-3-(1H-indol-3-ylmethyl)piperidin-4-ol

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC(C1O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(C[C@@H](C1O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H24N2O/c24-21-10-11-23(14-16-6-2-1-3-7-16)15-18(21)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,21-22,24H,10-12,14-15H2/t18-,21?/m0/s1

>  <InChI Key>
PJLJATQPGLLHMM-YMXDCFFPSA-N

