
 CP-99994

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6115   -7.7191   -2.0407 C   0  0  0  0  0
    3.9861   -6.3776   -1.7570 O   0  0  0  0  0
    3.1647   -5.3802   -2.2150 C   0  0  0  0  0
    2.0414   -5.5941   -3.0238 C   0  0  0  0  0
    1.2512   -4.5202   -3.4460 C   0  0  0  0  0
    1.5730   -3.2241   -3.0598 C   0  0  0  0  0
    2.6899   -2.9987   -2.2601 C   0  0  0  0  0
    3.5050   -4.0662   -1.8372 C   0  0  0  0  0
    4.7231   -3.7559   -0.9916 C   0  0  0  0  0
    4.3316   -3.3059    0.3465 N   0  0  0  0  0
    5.4914   -2.8987    1.1859 C   0  0  0  0  0
    4.8979   -2.1657    2.4121 C   0  0  0  0  0
    4.1757   -3.1179    3.3648 C   0  0  0  0  0
    5.0251   -4.3406    3.6971 C   0  0  0  0  0
    5.5137   -5.0109    2.4930 N   0  0  0  0  0
    6.3626   -4.1220    1.6592 C   0  0  0  0  0
    7.7337   -3.8333    2.2836 C   0  0  0  0  0
    8.5397   -4.9145    2.6970 C   0  0  0  0  0
    9.8034   -4.7105    3.2583 C   0  0  0  0  0
   10.3007   -3.4220    3.4020 C   0  0  0  0  0
    9.5405   -2.3393    2.9709 C   0  0  0  0  0
    8.2753   -2.5442    2.4084 C   0  0  0  0  0
    4.3315   -8.3791   -1.5465 H   0  0  0  0  0
    3.6606   -7.9202   -3.1158 H   0  0  0  0  0
    2.6201   -7.9512   -1.6382 H   0  0  0  0  0
    1.7510   -6.5877   -3.3489 H   0  0  0  0  0
    0.3830   -4.7004   -4.0733 H   0  0  0  0  0
    0.9557   -2.3891   -3.3787 H   0  0  0  0  0
    2.9337   -1.9838   -1.9525 H   0  0  0  0  0
    5.2961   -2.9731   -1.5025 H   0  0  0  0  0
    5.3767   -4.6294   -0.9394 H   0  0  0  0  0
    3.8935   -4.1060    0.8148 H   0  0  0  0  0
    6.0954   -2.1850    0.6131 H   0  0  0  0  0
    4.2085   -1.3735    2.0909 H   0  0  0  0  0
    5.6916   -1.6568    2.9691 H   0  0  0  0  0
    3.9200   -2.5870    4.2895 H   0  0  0  0  0
    3.2252   -3.4388    2.9200 H   0  0  0  0  0
    5.8586   -4.0595    4.3506 H   0  0  0  0  0
    4.4118   -5.0508    4.2638 H   0  0  0  0  0
    6.0383   -5.8407    2.7535 H   0  0  0  0  0
    6.6172   -4.6969    0.7614 H   0  0  0  0  0
    8.1922   -5.9371    2.5753 H   0  0  0  0  0
   10.3986   -5.5635    3.5758 H   0  0  0  0  0
   11.2830   -3.2607    3.8371 H   0  0  0  0  0
    9.9335   -1.3307    3.0659 H   0  0  0  0  0
    7.7364   -1.6639    2.0679 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  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 46  1  0  0  0
M  END

>  <Chemical Name>
CP-99994

>  <PubChem CID>
5311057

>  <Formula>
C19H24N2O

>  <Molecular Weight>
296.414000

>  <IUPAC Name>
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1CNC2CCCNC2C3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=CC=C1CN[C@H]2CCCN[C@H]2C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1

>  <InChI Key>
DTQNEFOKTXXQKV-HKUYNNGSSA-N

