
 CHEMBL200371

 61 65  0  0  0  0  0  0  0  0999 V2000
   -0.1843    0.9054   -1.2318 C   0  0  0  0  0
   -1.3535    0.6464   -0.3081 C   0  0  0  0  0
   -2.0546   -0.6356   -0.7204 C   0  0  0  0  0
   -1.1277   -1.8765   -0.7283 C   0  0  0  0  0
    0.2322   -1.6383   -1.5422 C   0  0  0  0  0
    0.8182   -0.2387   -1.1760 C   0  0  0  0  0
    1.3283   -2.6754   -1.2920 N   0  0  0  0  0
    0.8507   -4.0612   -1.4836 C   0  0  0  0  0
    1.9203   -5.1250   -1.2260 C   0  0  0  0  0
    3.1923   -4.8725   -2.0282 C   0  0  0  0  0
    3.6421   -3.4160   -1.9930 C   0  0  0  0  0
    2.4796   -2.4408   -2.1990 C   0  0  0  0  0
    2.9151   -5.2546   -3.4985 C   0  0  0  0  0
    2.1325   -4.7459   -4.2838 O   0  0  0  0  0
    3.7163   -6.3187   -3.8181 N   0  0  0  0  0
    4.5540   -6.7489   -2.7598 C   0  0  0  0  0
    4.2946   -5.8226   -1.6690 N   0  0  0  0  0
    4.9229   -6.0009   -0.4486 C   0  0  0  0  0
    5.9012   -7.0000   -0.2592 C   0  0  0  0  0
    6.5417   -7.2155    0.9696 C   0  0  0  0  0
    6.2272   -6.4263    2.0643 C   0  0  0  0  0
    5.2836   -5.4211    1.9186 C   0  0  0  0  0
    4.6523   -5.2148    0.6818 C   0  0  0  0  0
   -2.0366   -3.0205   -1.2163 C   0  0  0  0  0
   -2.7697   -3.7911   -0.2933 C   0  0  0  0  0
   -3.6138   -4.8199   -0.7172 C   0  0  0  0  0
   -3.7481   -5.0965   -2.0742 C   0  0  0  0  0
   -3.0520   -4.3335   -3.0068 C   0  0  0  0  0
   -2.2165   -3.2960   -2.5841 C   0  0  0  0  0
   -0.7477   -2.1208    0.6430 O   0  0  0  0  0
   -0.5388    1.0374   -2.2615 H   0  0  0  0  0
    0.3108    1.8397   -0.9434 H   0  0  0  0  0
   -2.0583    1.4841   -0.3585 H   0  0  0  0  0
   -1.0109    0.5792    0.7313 H   0  0  0  0  0
   -2.8893   -0.7925   -0.0232 H   0  0  0  0  0
   -2.4977   -0.4860   -1.7145 H   0  0  0  0  0
    0.0033   -1.6201   -2.6145 H   0  0  0  0  0
    1.2626   -0.2745   -0.1725 H   0  0  0  0  0
    1.6179    0.0386   -1.8698 H   0  0  0  0  0
    0.4325   -4.1922   -2.4869 H   0  0  0  0  0
    0.0675   -4.2907   -0.7593 H   0  0  0  0  0
    2.1147   -5.1482   -0.1503 H   0  0  0  0  0
    1.5036   -6.1120   -1.4676 H   0  0  0  0  0
    4.1283   -3.1653   -1.0459 H   0  0  0  0  0
    4.3995   -3.2307   -2.7667 H   0  0  0  0  0
    2.9148   -1.4537   -2.0226 H   0  0  0  0  0
    2.1513   -2.4543   -3.2451 H   0  0  0  0  0
    3.6868   -6.7365   -4.7357 H   0  0  0  0  0
    4.2765   -7.7784   -2.5091 H   0  0  0  0  0
    5.5902   -6.7018   -3.1112 H   0  0  0  0  0
    6.2017   -7.6540   -1.0726 H   0  0  0  0  0
    7.2843   -8.0036    1.0617 H   0  0  0  0  0
    6.7147   -6.5902    3.0208 H   0  0  0  0  0
    5.0272   -4.7886    2.7647 H   0  0  0  0  0
    3.9294   -4.4072    0.6488 H   0  0  0  0  0
   -2.6870   -3.5873    0.7730 H   0  0  0  0  0
   -4.1667   -5.4016    0.0154 H   0  0  0  0  0
   -4.4007   -5.9000   -2.4046 H   0  0  0  0  0
   -3.1600   -4.5430   -4.0682 H   0  0  0  0  0
   -1.7042   -2.7152   -3.3464 H   0  0  0  0  0
    0.1734   -2.4460    0.5964 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL200371

>  <PubChem CID>
44406621

>  <Formula>
C25H31N3O2

>  <Molecular Weight>
405.542000

>  <IUPAC Name>
8-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C(C1)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)(C5=CC=CC=C5)O

>  <Isomeric SMILES>
C1CC[C@]([C@H](C1)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)(C5=CC=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C25H31N3O2/c29-23-24(28(19-26-23)21-11-5-2-6-12-21)15-17-27(18-16-24)22-13-7-8-14-25(22,30)20-9-3-1-4-10-20/h1-6,9-12,22,30H,7-8,13-19H2,(H,26,29)/t22-,25+/m0/s1

>  <InChI Key>
BONFVDJOYDFOEN-WIOPSUGQSA-N

