
 CHEMBL111933

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.1181    0.3194    1.3753 C   0  0  0  0  0
    2.5058    0.2776    0.7705 C   0  0  0  0  0
    3.2176    1.4139    0.6227 C   0  0  0  0  0
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    5.1767    0.0731    0.0803 N   0  0  0  0  0
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   11.7924    1.1782   -4.5236 C   0  0  0  0  0
   10.4369    1.0527   -4.2073 C   0  0  0  0  0
   12.8043   -2.3016   -4.4547 F   0  0  0  0  0
    2.6566    2.7540    0.8984 C   0  0  0  0  0
    2.2229    3.5559   -0.1673 C   0  0  0  0  0
    1.7016    4.8307    0.0629 C   0  0  0  0  0
    1.5675    5.2931    1.3719 C   0  0  0  0  0
    1.9922    4.5001    2.4408 C   0  0  0  0  0
    2.5490    3.2422    2.2059 C   0  0  0  0  0
    1.3258    5.5195   -1.0583 O   0  0  0  0  0
    1.3739    6.9381   -0.9478 C   0  0  0  0  0
    0.7897   -0.6360    1.7852 H   0  0  0  0  0
    0.3873    0.6659    0.6408 H   0  0  0  0  0
    1.0774    0.9922    2.2377 H   0  0  0  0  0
    1.5261   -2.2903    0.9881 H   0  0  0  0  0
    2.8391   -3.0536    0.1889 H   0  0  0  0  0
    1.9897   -2.8081   -4.4761 H   0  0  0  0  0
   -0.3657   -1.9974   -4.6120 H   0  0  0  0  0
   -1.5400   -1.3192   -2.5184 H   0  0  0  0  0
    7.0346    1.0050   -0.0709 H   0  0  0  0  0
    7.2273   -1.9917    0.4159 H   0  0  0  0  0
    7.1104   -0.7821    1.7049 H   0  0  0  0  0
    8.4717   -0.7558    0.5805 H   0  0  0  0  0
    6.2253    0.4066   -2.3563 H   0  0  0  0  0
    6.4874   -1.3031   -2.0117 H   0  0  0  0  0
    8.8071   -0.8545   -1.6892 H   0  0  0  0  0
    7.8328    0.4144   -4.1640 H   0  0  0  0  0
    8.0346   -1.3199   -3.9239 H   0  0  0  0  0
   10.2833   -2.3395   -3.8852 H   0  0  0  0  0
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   12.2219    2.1625   -4.6911 H   0  0  0  0  0
    9.8231    1.9476   -4.1199 H   0  0  0  0  0
    2.3173    3.2028   -1.1925 H   0  0  0  0  0
    1.1281    6.2612    1.5881 H   0  0  0  0  0
    1.8882    4.8652    3.4591 H   0  0  0  0  0
    2.8847    2.6431    3.0489 H   0  0  0  0  0
    1.2687    7.3549   -1.9541 H   0  0  0  0  0
    2.3351    7.2772   -0.5446 H   0  0  0  0  0
    0.5402    7.3117   -0.3453 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  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
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M  END

>  <Chemical Name>
CHEMBL111933

>  <PubChem CID>
44340824

>  <Formula>
C29H28F3N3O3

>  <Molecular Weight>
523.556000

>  <IUPAC Name>
1-[(2,6-difluorophenyl)methyl]-3-[(2R)-1-[(3-fluorophenyl)methylamino]propan-2-yl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C(C)CNCC3=CC(=CC=C3)F)C4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)[C@H](C)CNCC3=CC(=CC=C3)F)C4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C29H28F3N3O3/c1-18(15-33-16-20-7-4-9-22(30)13-20)35-28(36)27(21-8-5-10-23(14-21)38-3)19(2)34(29(35)37)17-24-25(31)11-6-12-26(24)32/h4-14,18,33H,15-17H2,1-3H3/t18-/m1/s1

>  <InChI Key>
BNVVTOQKKGNWTP-GOSISDBHSA-N

