
 CHEMBL3896431

 54 58  0  0  0  0  0  0  0  0999 V2000
   -2.3847    0.8286    0.3090 C   0  0  0  0  0
   -3.5677    1.0431   -0.6438 C   0  0  0  0  0
   -3.6440    2.4094   -1.0850 O   0  0  0  0  0
   -2.4191    2.8304   -1.7193 C   0  0  0  0  0
   -1.2345    2.7108   -0.7319 C   0  0  0  0  0
   -1.1311    1.2694   -0.3196 N   0  0  0  0  0
   -0.4049    0.2462   -0.9673 C   0  0  0  0  0
   -0.7757   -0.9265   -0.9899 O   0  0  0  0  0
    0.9789    0.5136   -1.4215 C   0  0  0  0  0
    1.8344    1.0294   -0.4261 C   0  0  0  0  0
    3.1703    1.3217   -0.6961 C   0  0  0  0  0
    3.6939    1.0403   -1.9495 C   0  0  0  0  0
    2.8914    0.4283   -2.9123 C   0  0  0  0  0
    1.5290    0.1457   -2.6607 C   0  0  0  0  0
    0.8087   -0.5227   -3.6865 N   0  0  0  0  0
    1.4771   -1.1507   -4.7087 N   0  0  0  0  0
    0.4894   -1.7441   -5.3731 C   0  0  0  0  0
   -0.7370   -1.3727   -4.8206 C   0  0  0  0  0
   -0.5424   -0.5399   -3.7921 N   0  0  0  0  0
    0.0349    3.4340   -1.2159 C   0  0  0  0  0
   -0.1228    4.9199   -1.4669 C   0  0  0  0  0
   -0.0839    5.8510   -0.4102 C   0  0  0  0  0
   -0.2098    7.2559   -0.6064 C   0  0  0  0  0
   -0.3981    7.6772   -1.9413 C   0  0  0  0  0
   -0.4361    6.7510   -2.9984 C   0  0  0  0  0
   -0.2927    5.3879   -2.7668 C   0  0  0  0  0
   -0.5973    9.3268   -2.4415 Cl  0  0  0  0  0
   -0.1256    8.1598    0.5721 C   0  0  0  0  0
   -0.2520    9.4868    0.4039 N   0  0  0  0  0
   -0.1561   10.2712    1.4924 C   0  0  0  0  0
    0.0622    9.7856    2.7550 C   0  0  0  0  0
    0.1795    8.4210    2.8419 C   0  0  0  0  0
    0.0916    7.5926    1.7807 N   0  0  0  0  0
   -2.5165    1.4354    1.2128 H   0  0  0  0  0
   -2.3315   -0.2186    0.6231 H   0  0  0  0  0
   -4.5049    0.8170   -0.1250 H   0  0  0  0  0
   -3.5011    0.3942   -1.5234 H   0  0  0  0  0
   -2.2564    2.2283   -2.6207 H   0  0  0  0  0
   -2.5817    3.8662   -2.0269 H   0  0  0  0  0
   -1.5379    3.2241    0.1929 H   0  0  0  0  0
    1.4464    1.2243    0.5732 H   0  0  0  0  0
    3.7972    1.7644    0.0734 H   0  0  0  0  0
    4.7321    1.2733   -2.1746 H   0  0  0  0  0
    3.3443    0.1867   -3.8747 H   0  0  0  0  0
    0.7095   -2.3947   -6.2110 H   0  0  0  0  0
   -1.7369   -1.6552   -5.1149 H   0  0  0  0  0
    0.4179    2.9719   -2.1313 H   0  0  0  0  0
    0.8160    3.3421   -0.4547 H   0  0  0  0  0
    0.0639    5.4724    0.6031 H   0  0  0  0  0
   -0.5763    7.0966   -4.0207 H   0  0  0  0  0
   -0.3179    4.6997   -3.6089 H   0  0  0  0  0
   -0.2642   11.3358    1.3049 H   0  0  0  0  0
    0.1363   10.4328    3.6171 H   0  0  0  0  0
    0.3549    7.9362    3.7981 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3896431

>  <PubChem CID>
89560356

>  <Formula>
C24H21ClN6O2

>  <Molecular Weight>
460.922000

>  <IUPAC Name>
[(3R)-3-[(4-chloro-3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCC(N1C(=O)C2=CC=CC=C2N3N=CC=N3)CC4=CC(=C(C=C4)Cl)C5=NC=CC=N5

>  <Isomeric SMILES>
C1COC[C@H](N1C(=O)C2=CC=CC=C2N3N=CC=N3)CC4=CC(=C(C=C4)Cl)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C24H21ClN6O2/c25-21-7-6-17(15-20(21)23-26-8-3-9-27-23)14-18-16-33-13-12-30(18)24(32)19-4-1-2-5-22(19)31-28-10-11-29-31/h1-11,15,18H,12-14,16H2/t18-/m1/s1

>  <InChI Key>
AKVDRUIVHSDXNM-GOSISDBHSA-N

