
 CHEMBL1773877

 74 80  0  0  0  0  0  0  0  0999 V2000
    1.3109    0.4980    1.9477 C   0  0  0  0  0
    2.6740    0.3502    1.3405 C   0  0  0  0  0
    3.5480   -0.6429    1.7983 C   0  0  0  0  0
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    4.3678    1.0470   -0.2482 C   0  0  0  0  0
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    6.5885   -0.0710   -0.4201 C   0  0  0  0  0
    7.2419    1.1276   -0.3932 N   0  0  0  0  0
    8.4811    1.1774   -0.9102 C   0  0  0  0  0
    9.1005    0.1398   -1.4876 N   0  0  0  0  0
    8.4091   -1.0171   -1.5196 C   0  0  0  0  0
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    4.7407   -6.3329   -1.7901 O   0  0  0  0  0
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    7.5663   -6.0716   -1.1952 O   0  0  0  0  0
    9.1756    2.5190   -0.9972 C   0  0  0  0  0
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    8.9776    3.5156   -0.0276 N   0  0  0  0  0
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    7.1583    5.6696    0.4683 N   0  0  0  0  0
    6.8092    4.2824    0.8628 C   0  0  0  0  0
    8.0784    3.4529    1.1347 C   0  0  0  0  0
    6.9710    6.7536    1.3106 C   0  0  0  0  0
    6.9030    6.6364    2.7032 C   0  0  0  0  0
    6.6567    7.7341    3.5552 C   0  0  0  0  0
    6.5885    7.5339    4.9457 C   0  0  0  0  0
    6.3166    8.5860    5.8174 C   0  0  0  0  0
    6.1042    9.8583    5.3085 C   0  0  0  0  0
    6.1726   10.0754    3.9290 C   0  0  0  0  0
    6.4650    9.0280    3.0160 C   0  0  0  0  0
    6.5554    9.1622    1.6065 C   0  0  0  0  0
    6.7913    8.0377    0.7871 C   0  0  0  0  0
    6.3715   10.4374    0.8714 C   0  0  0  0  0
    5.8707   10.5515   -0.2327 O   0  0  0  0  0
    6.9261   11.4970    1.4832 O   0  0  0  0  0
    5.6321   -1.7257    1.7329 F   0  0  0  0  0
    0.7325   -0.4202    1.8069 H   0  0  0  0  0
    0.7519    1.3190    1.4833 H   0  0  0  0  0
    1.3940    0.7142    3.0171 H   0  0  0  0  0
    3.2529   -1.3154    2.5994 H   0  0  0  0  0
    4.6728    1.7287   -1.0425 H   0  0  0  0  0
    2.4476    1.9931   -0.0512 H   0  0  0  0  0
    8.9432   -1.8129   -2.0360 H   0  0  0  0  0
    8.3227   -3.6957   -0.8050 H   0  0  0  0  0
    3.4953   -4.0864   -1.8362 H   0  0  0  0  0
    4.4729   -1.8631   -1.5735 H   0  0  0  0  0
    5.1990   -8.3062   -2.1117 H   0  0  0  0  0
    6.0351   -7.1541   -3.1697 H   0  0  0  0  0
    7.5897   -8.1053   -1.4378 H   0  0  0  0  0
    6.5392   -7.5089   -0.1396 H   0  0  0  0  0
   10.0616    4.9174   -1.2094 H   0  0  0  0  0
    9.9305    5.2809    0.5155 H   0  0  0  0  0
    8.4815    6.7938   -0.8200 H   0  0  0  0  0
    7.6564    5.4198   -1.5575 H   0  0  0  0  0
    6.1320    4.2500    1.7225 H   0  0  0  0  0
    6.2580    3.8352    0.0261 H   0  0  0  0  0
    8.6268    3.8834    1.9802 H   0  0  0  0  0
    7.8394    2.4282    1.4156 H   0  0  0  0  0
    7.0566    5.6604    3.1617 H   0  0  0  0  0
    6.7402    6.5417    5.3661 H   0  0  0  0  0
    6.2652    8.4091    6.8877 H   0  0  0  0  0
    5.8845   10.6856    5.9773 H   0  0  0  0  0
    5.9868   11.0873    3.5782 H   0  0  0  0  0
    6.7934    8.1768   -0.2917 H   0  0  0  0  0
    6.7783   12.2328    0.8536 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
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  2  7  1  0  0  0
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  5  8  1  0  0  0
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 44 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773877

>  <PubChem CID>
53233689

>  <Formula>
C35H29FN4O5

>  <Molecular Weight>
604.638000

>  <IUPAC Name>
3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C2=NC(=NC=C2C3=CC4=C(C=C3)OCCO4)C(=O)N5CCN(CC5)C6=CC7=CC=CC=C7C(=C6)C(=O)O)F

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C2=NC(=NC=C2C3=CC4=C(C=C3)OCCO4)C(=O)N5CCN(CC5)C6=CC7=CC=CC=C7C(=C6)C(=O)O)F

>  <InChI Std. ID>
InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)

>  <InChI Key>
MAZYNSFCRNJVOU-UHFFFAOYSA-N

