
 CHEMBL3901211

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.0376    1.3139   -1.7410 C   0  0  0  0  0
    0.3539    0.9959   -0.3488 C   0  0  0  0  0
    1.3311    1.5819    0.4464 C   0  0  0  0  0
    1.2891    0.9222    1.6558 O   0  0  0  0  0
    0.3049   -0.0020    1.5129 C   0  0  0  0  0
   -0.2867   -0.0094    0.3445 N   0  0  0  0  0
    2.2198    2.6615    0.1525 C   0  0  0  0  0
    2.2589    3.2996   -1.0010 N   0  0  0  0  0
    3.1772    4.3146   -0.8994 N   0  0  0  0  0
    3.6831    4.2725    0.3102 C   0  0  0  0  0
    3.1409    3.2268    1.0053 N   0  0  0  0  0
    3.4271    2.8008    2.3507 C   0  0  0  0  0
    4.8348    5.3823    0.9632 S   0  0  0  0  0
    4.6478    6.7719   -0.2035 C   0  0  0  0  0
    5.4579    7.9936    0.2313 C   0  0  0  0  0
    6.9742    7.7826    0.1203 C   0  0  0  0  0
    7.7262    8.9944    0.4627 N   0  0  0  0  0
    9.1707    8.8058    0.2616 C   0  0  0  0  0
    9.7672    9.9999    0.9918 C   0  0  0  0  0
    8.8344   10.1634    2.1603 C   0  0  0  0  0
    7.5624    9.4004    1.8692 C   0  0  0  0  0
    8.7936   11.4974    2.8664 C   0  0  0  0  0
    9.3010   10.2890    3.6094 C   0  0  0  0  0
   10.7557   10.1009    3.9728 C   0  0  0  0  0
   11.6259   11.1766    4.2101 C   0  0  0  0  0
   12.9629   10.9711    4.5643 C   0  0  0  0  0
   13.4555    9.6776    4.7054 C   0  0  0  0  0
   12.6134    8.5921    4.4903 C   0  0  0  0  0
   11.2802    8.8047    4.1275 C   0  0  0  0  0
   -0.2130    2.3868   -1.8643 H   0  0  0  0  0
   -0.9607    0.7926   -2.0133 H   0  0  0  0  0
    0.7465    1.0032   -2.4381 H   0  0  0  0  0
    0.1043   -0.6352    2.3657 H   0  0  0  0  0
    2.5207    2.9102    2.9518 H   0  0  0  0  0
    4.2223    3.4002    2.7957 H   0  0  0  0  0
    3.7513    1.7568    2.3235 H   0  0  0  0  0
    3.5887    7.0502   -0.2397 H   0  0  0  0  0
    4.9488    6.4531   -1.2070 H   0  0  0  0  0
    5.1737    8.2738    1.2531 H   0  0  0  0  0
    5.1726    8.8363   -0.4121 H   0  0  0  0  0
    7.2043    7.5078   -0.9172 H   0  0  0  0  0
    7.2963    6.9461    0.7517 H   0  0  0  0  0
    9.4448    8.8025   -0.7980 H   0  0  0  0  0
    9.5209    7.8731    0.7227 H   0  0  0  0  0
    9.7299   10.8924    0.3550 H   0  0  0  0  0
   10.8083    9.8143    1.2671 H   0  0  0  0  0
    7.4922    8.5351    2.5390 H   0  0  0  0  0
    6.6744   10.0290    1.9890 H   0  0  0  0  0
    7.8286   11.8983    3.1577 H   0  0  0  0  0
    9.4897   12.2612    2.5404 H   0  0  0  0  0
    8.6149    9.9079    4.3666 H   0  0  0  0  0
   11.2619   12.1971    4.1186 H   0  0  0  0  0
   13.6143   11.8237    4.7338 H   0  0  0  0  0
   14.4929    9.5168    4.9870 H   0  0  0  0  0
   12.9891    7.5787    4.6057 H   0  0  0  0  0
   10.6340    7.9448    3.9655 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3901211

>  <PubChem CID>
121304506

>  <Formula>
C22H27N5OS

>  <Molecular Weight>
409.552000

>  <IUPAC Name>
4-methyl-5-[4-methyl-5-[3-[(2R,3R)-2-phenyl-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4(C3)CC4C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CC[C@]4(C3)C[C@@H]4C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H27N5OS/c1-16-19(28-15-23-16)20-24-25-21(26(20)2)29-12-6-10-27-11-9-22(14-27)13-18(22)17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3/t18-,22-/m1/s1

>  <InChI Key>
AAPXNHMQKBDDJN-XMSQKQJNSA-N

