
 CHEMBL3704970

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.5354    0.9127   -1.1383 C   0  0  0  0  0
    1.7995    0.2038   -0.6433 C   0  0  0  0  0
    2.0150   -1.2504   -1.1677 C   0  0  0  0  0
    2.2452   -1.2967   -2.6802 C   0  0  0  0  0
    3.4574   -0.4179   -3.0238 C   0  0  0  0  0
    3.3313    0.9917   -2.4410 C   0  0  0  0  0
    3.0047    0.9872   -1.0091 N   0  0  0  0  0
    4.0319    1.2720   -0.0988 C   0  0  0  0  0
    5.2133    1.3844   -0.4197 O   0  0  0  0  0
    3.6555    1.7705    1.2494 C   0  0  0  0  0
    3.6213    3.1775    1.3306 C   0  0  0  0  0
    3.3036    3.8250    2.5256 C   0  0  0  0  0
    2.9979    3.0752    3.6540 C   0  0  0  0  0
    3.0298    1.6806    3.5912 C   0  0  0  0  0
    3.3884    1.0132    2.3993 C   0  0  0  0  0
    3.4723   -0.4005    2.4355 N   0  0  0  0  0
    2.9526   -1.1153    3.4781 N   0  0  0  0  0
    3.1915   -2.3758    3.1134 C   0  0  0  0  0
    3.8617   -2.3920    1.8920 C   0  0  0  0  0
    4.0251   -1.1446    1.4489 N   0  0  0  0  0
    1.1132   -2.2652   -0.6419 N   0  0  0  0  0
   -0.2309   -2.2890   -0.8847 C   0  0  0  0  0
   -0.9617   -2.7768    0.1259 N   0  0  0  0  0
   -2.2872   -2.8456   -0.0602 C   0  0  0  0  0
   -2.9091   -2.4339   -1.2147 C   0  0  0  0  0
   -2.0847   -1.9329   -2.2004 C   0  0  0  0  0
   -0.7447   -1.8652   -2.0417 N   0  0  0  0  0
   -2.6042   -1.4422   -3.4926 C   0  0  0  0  0
   -3.8550   -0.8061   -3.6000 C   0  0  0  0  0
   -4.3383   -0.3540   -4.8315 C   0  0  0  0  0
   -3.5772   -0.5252   -5.9842 C   0  0  0  0  0
   -2.3328   -1.1423   -5.9055 C   0  0  0  0  0
   -1.8518   -1.5925   -4.6716 C   0  0  0  0  0
    0.5529    1.9690   -0.8462 H   0  0  0  0  0
   -0.3621    0.4749   -0.6953 H   0  0  0  0  0
    0.4304    0.8797   -2.2262 H   0  0  0  0  0
    1.7147    0.1600    0.4435 H   0  0  0  0  0
    2.9838   -1.5665   -0.7653 H   0  0  0  0  0
    2.4379   -2.3251   -3.0084 H   0  0  0  0  0
    1.3702   -0.9467   -3.2369 H   0  0  0  0  0
    4.3644   -0.8898   -2.6248 H   0  0  0  0  0
    3.5795   -0.3614   -4.1111 H   0  0  0  0  0
    4.2560    1.5512   -2.6201 H   0  0  0  0  0
    2.5337    1.5367   -2.9581 H   0  0  0  0  0
    3.8666    3.7748    0.4532 H   0  0  0  0  0
    3.3041    4.9115    2.5732 H   0  0  0  0  0
    2.7531    3.5714    4.5894 H   0  0  0  0  0
    2.8063    1.1220    4.5001 H   0  0  0  0  0
    2.8727   -3.1944    3.7428 H   0  0  0  0  0
    4.2156   -3.2278    1.3042 H   0  0  0  0  0
    1.2262   -2.4448    0.3509 H   0  0  0  0  0
   -2.8537   -3.2580    0.7705 H   0  0  0  0  0
   -3.9789   -2.5234   -1.3259 H   0  0  0  0  0
   -4.4675   -0.6354   -2.7179 H   0  0  0  0  0
   -5.3063    0.1369   -4.8882 H   0  0  0  0  0
   -3.9511   -0.1730   -6.9428 H   0  0  0  0  0
   -1.7294   -1.2744   -6.7996 H   0  0  0  0  0
   -0.8755   -2.0732   -4.6331 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  7  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704970

>  <PubChem CID>
90442585

>  <Formula>
C25H25N7O

>  <Molecular Weight>
439.523000

>  <IUPAC Name>
[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC=CC(=N4)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC=CC(=N4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H25N7O/c1-18-21(29-25-26-14-13-22(30-25)19-8-3-2-4-9-19)11-7-17-31(18)24(33)20-10-5-6-12-23(20)32-27-15-16-28-32/h2-6,8-10,12-16,18,21H,7,11,17H2,1H3,(H,26,29,30)/t18-,21+/m0/s1

>  <InChI Key>
BMCYPTQAEAJBRQ-GHTZIAJQSA-N

