
 SCHEMBL1990795

 71 75  0  0  0  0  0  0  0  0999 V2000
    4.0542    2.9414    2.4674 C   0  0  0  0  0
    3.1887    1.7313    2.1471 C   0  0  0  0  0
    3.1645    1.3713    0.7236 N   0  0  0  0  0
    2.1125    1.8541   -0.2055 C   0  0  0  0  0
    0.7615    2.2598    0.3977 C   0  0  0  0  0
    0.7844    3.7117    0.5032 N   0  0  0  0  0
    1.8691    4.2886   -0.2738 C   0  0  0  0  0
    2.5629    3.1210   -0.9890 C   0  0  0  0  0
    2.2304    3.0914   -2.4775 C   0  0  0  0  0
    3.2758    3.1883   -3.4134 C   0  0  0  0  0
    3.0019    3.2095   -4.7794 C   0  0  0  0  0
    1.6952    3.1219   -5.2358 C   0  0  0  0  0
    0.6456    3.0151   -4.3325 C   0  0  0  0  0
    0.9111    3.0058   -2.9597 C   0  0  0  0  0
    1.4318    3.1487   -6.5488 F   0  0  0  0  0
    4.0140    3.3302   -5.6500 F   0  0  0  0  0
   -0.3064    4.3866    1.0059 C   0  0  0  0  0
   -1.2874    3.7690    1.4228 O   0  0  0  0  0
   -0.2332    5.9159    1.0754 C   0  0  0  0  0
   -1.6191    6.5533    0.9583 C   0  0  0  0  0
   -2.4635    6.4146    2.2226 C   0  0  0  0  0
   -1.7133    6.8882    3.3986 N   0  0  0  0  0
   -0.4151    6.2126    3.5915 C   0  0  0  0  0
    0.4681    6.3770    2.3538 C   0  0  0  0  0
   -2.4929    6.8525    4.5862 C   0  0  0  0  0
   -2.0215    6.2698    5.7138 N   0  0  0  0  0
   -2.7762    6.1935    6.8693 N   0  0  0  0  0
   -4.0102    6.7235    6.8866 C   0  0  0  0  0
   -4.5364    7.3648    5.7846 C   0  0  0  0  0
   -3.7569    7.4406    4.6288 C   0  0  0  0  0
   -4.7456    6.5814    8.1048 C   0  0  0  0  0
   -5.3797    6.4842    9.0730 N   0  0  0  0  0
    4.2766    0.7692    0.1221 C   0  0  0  0  0
    4.3483    0.5427   -1.0827 O   0  0  0  0  0
    5.3185    0.5425    1.0121 O   0  0  0  0  0
    6.6129    0.8124    0.5344 C   0  0  0  0  0
    7.6524    0.0420    1.0544 C   0  0  0  0  0
    8.9701    0.3615    0.7248 C   0  0  0  0  0
    9.2288    1.4470   -0.1090 C   0  0  0  0  0
    8.1950    2.2214   -0.6230 C   0  0  0  0  0
    6.8784    1.9103   -0.2935 C   0  0  0  0  0
   10.4962    1.7612   -0.4068 F   0  0  0  0  0
    3.9935    3.1722    3.5358 H   0  0  0  0  0
    3.7372    3.8250    1.9137 H   0  0  0  0  0
    5.1071    2.7675    2.2303 H   0  0  0  0  0
    2.1777    1.8921    2.5210 H   0  0  0  0  0
    3.5789    0.8689    2.7014 H   0  0  0  0  0
    1.9374    1.0176   -0.8957 H   0  0  0  0  0
    0.5141    1.7972    1.3563 H   0  0  0  0  0
   -0.0549    1.9985   -0.2857 H   0  0  0  0  0
    1.4916    5.0413   -0.9719 H   0  0  0  0  0
    2.5433    4.7912    0.4246 H   0  0  0  0  0
    3.6459    3.2706   -0.8972 H   0  0  0  0  0
    4.3135    3.2511   -3.0963 H   0  0  0  0  0
   -0.3737    2.9477   -4.7009 H   0  0  0  0  0
    0.0636    2.9442   -2.2817 H   0  0  0  0  0
    0.3420    6.2787    0.2190 H   0  0  0  0  0
   -2.1641    6.1261    0.1080 H   0  0  0  0  0
   -1.4885    7.6226    0.7428 H   0  0  0  0  0
   -3.3643    7.0147    2.0529 H   0  0  0  0  0
   -2.7953    5.3811    2.3705 H   0  0  0  0  0
    0.1256    6.6596    4.4367 H   0  0  0  0  0
   -0.5572    5.1450    3.8055 H   0  0  0  0  0
    0.7323    7.4375    2.2467 H   0  0  0  0  0
    1.4062    5.8298    2.5042 H   0  0  0  0  0
   -5.5291    7.8024    5.8065 H   0  0  0  0  0
   -4.1531    7.9724    3.7706 H   0  0  0  0  0
    7.4419   -0.7882    1.7225 H   0  0  0  0  0
    9.7981   -0.2168    1.1212 H   0  0  0  0  0
    8.4220    3.0676   -1.2636 H   0  0  0  0  0
    6.0798    2.5374   -0.6751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
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 40 41  2  0  0  0
 40 70  1  0  0  0
 41 71  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1990795

>  <PubChem CID>
53246865

>  <Formula>
C30H29F3N6O3

>  <Molecular Weight>
578.596000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCN(C1CN(CC1C2=CC(=C(C=C2)F)F)C(=O)C3CCN(CC3)C4=NN=C(C=C4)C#N)C(=O)OC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCN([C@@H]1CN(C[C@H]1C2=CC(=C(C=C2)F)F)C(=O)C3CCN(CC3)C4=NN=C(C=C4)C#N)C(=O)OC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C30H29F3N6O3/c1-2-39(30(41)42-23-7-4-21(31)5-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)29(40)19-11-13-37(14-12-19)28-10-6-22(16-34)35-36-28/h3-10,15,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1

>  <InChI Key>
BUYYAMACTLBDSL-RPLLCQBOSA-N

