
 CHEMBL1770723

 70 75  0  0  0  0  0  0  0  0999 V2000
    1.1929    1.5459   -2.6122 C   0  0  0  0  0
    2.5350    1.4844   -2.1541 O   0  0  0  0  0
    2.6233    0.9298   -0.8489 C   0  0  0  0  0
    4.0486    1.0462   -0.4642 C   0  0  0  0  0
    4.6791    2.0468    0.2428 C   0  0  0  0  0
    6.0180    1.8127    0.3375 N   0  0  0  0  0
    6.2428    0.7124   -0.3648 C   0  0  0  0  0
    5.0517    0.1558   -0.7766 N   0  0  0  0  0
    4.9259   -1.1309   -1.4295 C   0  0  0  0  0
    5.3932   -2.3388   -0.5791 C   0  0  0  0  0
    6.7017   -2.1101    0.2110 C   0  0  0  0  0
    7.7623   -1.3718   -0.6108 C   0  0  0  0  0
    7.6213    0.1604   -0.6449 C   0  0  0  0  0
    8.4734    0.7619    0.3703 N   0  0  0  0  0
    9.7418    1.1941    0.0954 C   0  0  0  0  0
   10.2671    1.0794   -1.0040 O   0  0  0  0  0
   10.3767    1.7652    1.1931 N   0  0  0  0  0
    9.9430    1.5324    2.5707 C   0  0  0  0  0
   11.1299    1.1436    3.4318 C   0  0  0  0  0
   12.1701    2.2873    3.4995 C   0  0  0  0  0
   12.1648    3.1476    2.2100 C   0  0  0  0  0
   11.7105    2.3318    0.9991 C   0  0  0  0  0
   11.9527    3.0825    4.7689 C   0  0  0  0  0
   12.5864    2.6367    5.9197 C   0  0  0  0  0
   13.4788    1.5914    5.8256 N   0  0  0  0  0
   13.9687    1.1051    4.6581 C   0  0  0  0  0
   14.8502    0.2526    4.6345 O   0  0  0  0  0
   13.4778    1.6519    3.5177 O   0  0  0  0  0
   12.3734    3.1338    7.1533 N   0  0  0  0  0
   11.4982    4.1542    7.2543 C   0  0  0  0  0
   10.8198    4.6884    6.1741 C   0  0  0  0  0
   11.0427    4.1353    4.9155 C   0  0  0  0  0
    4.3323   -2.9406    0.3343 C   0  0  0  0  0
    4.1524   -4.3334    0.3585 C   0  0  0  0  0
    3.2099   -4.9264    1.1942 C   0  0  0  0  0
    2.4192   -4.1487    2.0290 C   0  0  0  0  0
    2.5915   -2.7659    2.0364 C   0  0  0  0  0
    3.5501   -2.1683    1.2070 C   0  0  0  0  0
    3.0612   -6.2584    1.2032 F   0  0  0  0  0
    4.9076   -5.1150   -0.4282 F   0  0  0  0  0
    1.1771    2.0962   -3.5568 H   0  0  0  0  0
    0.5566    2.0717   -1.8933 H   0  0  0  0  0
    0.8110    0.5362   -2.7866 H   0  0  0  0  0
    2.2723   -0.1059   -0.8503 H   0  0  0  0  0
    2.0018    1.5049   -0.1522 H   0  0  0  0  0
    4.2339    2.9356    0.6711 H   0  0  0  0  0
    3.8941   -1.2706   -1.7651 H   0  0  0  0  0
    5.5338   -1.0602   -2.3409 H   0  0  0  0  0
    5.6179   -3.1087   -1.3323 H   0  0  0  0  0
    7.1034   -3.0923    0.4960 H   0  0  0  0  0
    6.5176   -1.5846    1.1571 H   0  0  0  0  0
    7.7436   -1.7580   -1.6382 H   0  0  0  0  0
    8.7538   -1.6410   -0.2223 H   0  0  0  0  0
    7.9438    0.5253   -1.6275 H   0  0  0  0  0
    7.9628    1.4006    0.9705 H   0  0  0  0  0
    9.1987    0.7328    2.6257 H   0  0  0  0  0
    9.4672    2.4519    2.9283 H   0  0  0  0  0
   11.5916    0.2411    3.0064 H   0  0  0  0  0
   10.7795    0.8533    4.4300 H   0  0  0  0  0
   13.1662    3.5527    2.0165 H   0  0  0  0  0
   11.4929    4.0079    2.2886 H   0  0  0  0  0
   11.6948    2.9635    0.1028 H   0  0  0  0  0
   12.4041    1.5057    0.8035 H   0  0  0  0  0
   13.8998    1.2643    6.6817 H   0  0  0  0  0
   11.3460    4.5386    8.2589 H   0  0  0  0  0
   10.1173    5.5037    6.3110 H   0  0  0  0  0
   10.4734    4.5226    4.0753 H   0  0  0  0  0
    1.6879   -4.6240    2.6753 H   0  0  0  0  0
    1.9887   -2.1498    2.7005 H   0  0  0  0  0
    3.6842   -1.0925    1.2769 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
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 31 32  2  0  0  0
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 32 67  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 40  1  0  0  0
 35 36  2  0  0  0
 35 39  1  0  0  0
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 37 38  2  0  0  0
 37 69  1  0  0  0
 38 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1770723

>  <PubChem CID>
54581909

>  <Formula>
C28H30F2N6O4

>  <Molecular Weight>
552.583000

>  <IUPAC Name>
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCC1=CN=C2N1CC(CCC2NC(=O)N3CCC4(CC3)C5=C(NC(=O)O4)N=CC=C5)C6=C(C(=CC=C6)F)F

>  <Isomeric SMILES>
COCC1=CN=C2N1C[C@@H](CC[C@H]2NC(=O)N3CCC4(CC3)C5=C(NC(=O)O4)N=CC=C5)C6=C(C(=CC=C6)F)F

>  <InChI Std. ID>
InChI=1S/C28H30F2N6O4/c1-39-16-18-14-32-25-22(8-7-17(15-36(18)25)19-4-2-6-21(29)23(19)30)33-26(37)35-12-9-28(10-13-35)20-5-3-11-31-24(20)34-27(38)40-28/h2-6,11,14,17,22H,7-10,12-13,15-16H2,1H3,(H,33,37)(H,31,34,38)/t17-,22-/m1/s1

>  <InChI Key>
BONUNHZCNMSCGH-VGOFRKELSA-N

