
 CHEMBL322283

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.4984    1.5556    4.7234 C   0  0  0  0  0
    3.0973    1.2912    3.3544 C   0  0  0  0  0
    3.9344    2.1748    2.7732 C   0  0  0  0  0
    4.5139    1.8701    1.4358 C   0  0  0  0  0
    5.3002    2.6551    0.9047 O   0  0  0  0  0
    4.1102    0.6888    0.8464 N   0  0  0  0  0
    3.2927   -0.2498    1.4528 C   0  0  0  0  0
    3.0571   -1.3356    0.9122 O   0  0  0  0  0
    2.7601    0.0953    2.7000 N   0  0  0  0  0
    1.8509   -0.8965    3.3082 C   0  0  0  0  0
    0.4039   -0.4799    3.3769 C   0  0  0  0  0
   -0.3418   -0.2081    2.2293 C   0  0  0  0  0
   -1.6870    0.1565    2.3020 C   0  0  0  0  0
   -2.3165    0.2589    3.5413 C   0  0  0  0  0
   -1.5949   -0.0201    4.6993 C   0  0  0  0  0
   -0.2559   -0.3967    4.6063 C   0  0  0  0  0
    0.4082   -0.6653    5.7394 F   0  0  0  0  0
    0.2250   -0.3030    1.0196 F   0  0  0  0  0
    4.6684    0.3544   -0.4610 C   0  0  0  0  0
    5.9419   -0.5249   -0.3701 C   0  0  0  0  0
    6.4340   -0.8704   -1.7765 C   0  0  0  0  0
    7.0192    0.1175    0.3970 N   0  0  0  0  0
    4.2536    3.4806    3.3894 C   0  0  0  0  0
    3.4924    4.6075    3.0505 C   0  0  0  0  0
    3.7403    5.8461    3.6472 C   0  0  0  0  0
    4.7582    5.9567    4.5948 C   0  0  0  0  0
    5.5277    4.8389    4.9333 C   0  0  0  0  0
    5.2822    3.6047    4.3306 C   0  0  0  0  0
    2.9197    6.8542    3.2225 O   0  0  0  0  0
    3.1315    8.1405    3.7896 C   0  0  0  0  0
    1.4503    1.8527    4.6275 H   0  0  0  0  0
    2.9975    2.3536    5.2767 H   0  0  0  0  0
    2.5782    0.6801    5.3724 H   0  0  0  0  0
    2.2468   -1.1512    4.2971 H   0  0  0  0  0
    1.8804   -1.8463    2.7601 H   0  0  0  0  0
   -2.2353    0.3564    1.3861 H   0  0  0  0  0
   -3.3619    0.5485    3.6037 H   0  0  0  0  0
   -2.0648    0.0513    5.6761 H   0  0  0  0  0
    4.8921    1.2776   -1.0106 H   0  0  0  0  0
    3.9037   -0.1731   -1.0458 H   0  0  0  0  0
    5.6971   -1.4611    0.1439 H   0  0  0  0  0
    6.7005    0.0289   -2.3421 H   0  0  0  0  0
    5.6566   -1.4031   -2.3349 H   0  0  0  0  0
    7.3144   -1.5217   -1.7385 H   0  0  0  0  0
    7.0267    1.1251    0.2124 H   0  0  0  0  0
    7.9284   -0.2399    0.1100 H   0  0  0  0  0
    2.6981    4.5273    2.3125 H   0  0  0  0  0
    4.9822    6.8979    5.0856 H   0  0  0  0  0
    6.3226    4.9321    5.6692 H   0  0  0  0  0
    5.8882    2.7443    4.6028 H   0  0  0  0  0
    2.4208    8.8309    3.3254 H   0  0  0  0  0
    4.1403    8.5086    3.5757 H   0  0  0  0  0
    2.9328    8.1308    4.8663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322283

>  <PubChem CID>
44340649

>  <Formula>
C22H23F2N3O3

>  <Molecular Weight>
415.441000

>  <IUPAC Name>
3-[(2S)-2-aminopropyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)CC(C)N)C3=CC(=CC=C3)OC

>  <Isomeric SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@H](C)N)C3=CC(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H23F2N3O3/c1-13(25)11-27-21(28)20(15-6-4-7-16(10-15)30-3)14(2)26(22(27)29)12-17-18(23)8-5-9-19(17)24/h4-10,13H,11-12,25H2,1-3H3/t13-/m0/s1

>  <InChI Key>
AYPFBVKPMHZLON-ZDUSSCGKSA-N

