
 CHEMBL3356412

 59 62  0  0  0  0  0  0  0  0999 V2000
    6.2254   -2.1348    8.9322 C   0  0  0  0  0
    5.8390   -3.0552    7.8092 C   0  0  0  0  0
    6.3689   -1.6762    7.5018 C   0  0  0  0  0
    7.7369   -1.4836    6.9213 C   0  0  0  0  0
    7.6151   -1.1208    5.5374 O   0  0  0  0  0
    8.0209    0.1310    5.2134 C   0  0  0  0  0
    8.4624    0.9710    5.9830 O   0  0  0  0  0
    7.8558    0.3851    3.7571 C   0  0  0  0  0
    7.9862    1.7062    3.3009 C   0  0  0  0  0
    7.8762    2.0116    1.9350 C   0  0  0  0  0
    7.6168    0.9755    1.0293 C   0  0  0  0  0
    7.4861   -0.3412    1.4774 C   0  0  0  0  0
    7.6078   -0.6391    2.8367 C   0  0  0  0  0
    8.0425    3.4377    1.4565 C   0  0  0  0  0
    6.7401    4.2147    1.2715 C   0  0  0  0  0
    5.6394    3.6805    1.4234 O   0  0  0  0  0
    6.8447    5.5576    0.8721 N   0  0  0  0  0
    5.5799    6.2840    0.6817 C   0  0  0  0  0
    5.1175    7.0337    1.9370 C   0  0  0  0  0
    6.0132    8.1522    2.2715 N   0  0  0  0  0
    7.1256    7.7465    3.0118 C   0  0  0  0  0
    8.1100    6.8991    2.5029 C   0  0  0  0  0
    8.0700    6.3676    1.0780 C   0  0  0  0  0
    8.2964    7.4948    0.0554 C   0  0  0  0  0
    8.4914    6.9234   -1.3176 C   0  0  0  0  0
    9.0600    5.8826   -1.5993 O   0  0  0  0  0
    8.0099    7.7278   -2.2846 O   0  0  0  0  0
    9.1635    6.5467    3.3579 C   0  0  0  0  0
    9.1956    7.0262    4.6636 C   0  0  0  0  0
    8.1809    7.8757    5.0924 C   0  0  0  0  0
    7.1645    8.2454    4.2621 N   0  0  0  0  0
    8.1864    8.4109    6.5175 C   0  0  0  0  0
    8.3274    9.7663    6.5774 F   0  0  0  0  0
    7.0446    8.1194    7.2043 F   0  0  0  0  0
    9.2048    7.9079    7.2786 F   0  0  0  0  0
    5.4318   -1.6944    9.5261 H   0  0  0  0  0
    7.1216   -2.3659    9.4969 H   0  0  0  0  0
    4.7829   -3.2415    7.6488 H   0  0  0  0  0
    6.4715   -3.9154    7.6215 H   0  0  0  0  0
    5.6714   -0.9176    7.1636 H   0  0  0  0  0
    8.3131   -2.4146    6.9590 H   0  0  0  0  0
    8.2873   -0.7412    7.5090 H   0  0  0  0  0
    8.1773    2.5016    4.0201 H   0  0  0  0  0
    7.5127    1.1883   -0.0330 H   0  0  0  0  0
    7.2887   -1.1375    0.7635 H   0  0  0  0  0
    7.5108   -1.6716    3.1621 H   0  0  0  0  0
    8.5800    3.4311    0.5004 H   0  0  0  0  0
    8.6734    3.9527    2.1856 H   0  0  0  0  0
    4.7937    5.5799    0.3862 H   0  0  0  0  0
    5.6927    6.9700   -0.1636 H   0  0  0  0  0
    4.9970    6.3524    2.7890 H   0  0  0  0  0
    4.1288    7.4601    1.7302 H   0  0  0  0  0
    5.5359    8.7911    2.9115 H   0  0  0  0  0
    8.9223    5.6901    0.9628 H   0  0  0  0  0
    9.2038    8.0606    0.3003 H   0  0  0  0  0
    7.4713    8.2128    0.0352 H   0  0  0  0  0
    8.2167    7.2635   -3.1226 H   0  0  0  0  0
    9.9620    5.8897    3.0194 H   0  0  0  0  0
   10.0022    6.7348    5.3316 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
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 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
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 17 23  1  0  0  0
 18 19  1  0  0  0
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 29 30  1  0  0  0
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 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3356412

>  <PubChem CID>
118721530

>  <Formula>
C24H24F3N3O5

>  <Molecular Weight>
491.467000

>  <IUPAC Name>
2-[(5R)-4-[2-[3-(cyclopropylmethoxycarbonyl)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC1COC(=O)C2=CC(=CC=C2)CC(=O)N3CCNC4=C(C3CC(=O)O)C=CC(=N4)C(F)(F)F

>  <Isomeric SMILES>
C1CC1COC(=O)C2=CC(=CC=C2)CC(=O)N3CCNC4=C([C@H]3CC(=O)O)C=CC(=N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H24F3N3O5/c25-24(26,27)19-7-6-17-18(12-21(32)33)30(9-8-28-22(17)29-19)20(31)11-15-2-1-3-16(10-15)23(34)35-13-14-4-5-14/h1-3,6-7,10,14,18H,4-5,8-9,11-13H2,(H,28,29)(H,32,33)/t18-/m1/s1

>  <InChI Key>
BHHOJBVOBUMJRY-GOSISDBHSA-N

