
 SCHEMBL1990036

 77 81  0  0  0  0  0  0  0  0999 V2000
    5.4611    1.0055   -1.3702 C   0  0  0  0  0
    4.2532    0.6139   -0.5293 C   0  0  0  0  0
    3.7334    1.7533    0.2260 N   0  0  0  0  0
    2.5652    2.4700   -0.3115 C   0  0  0  0  0
    1.3865    2.4439    0.6694 C   0  0  0  0  0
    0.7569    3.7402    0.5844 N   0  0  0  0  0
    1.7184    4.7320    0.1290 C   0  0  0  0  0
    2.7741    3.9624   -0.6896 C   0  0  0  0  0
    2.6268    4.1756   -2.1966 C   0  0  0  0  0
    3.7006    4.7004   -2.9347 C   0  0  0  0  0
    3.5963    4.8480   -4.3184 C   0  0  0  0  0
    2.4352    4.4748   -4.9831 C   0  0  0  0  0
    1.3563    3.9656   -4.2717 C   0  0  0  0  0
    1.4470    3.8265   -2.8828 C   0  0  0  0  0
    2.3469    4.5970   -6.3145 F   0  0  0  0  0
    4.6347    5.3426   -5.0052 F   0  0  0  0  0
   -0.4160    4.1196    1.2102 C   0  0  0  0  0
   -0.6958    5.3066    1.3720 O   0  0  0  0  0
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   -2.8146    3.2196    4.1238 N   0  0  0  0  0
   -3.1158    4.2006    3.0712 C   0  0  0  0  0
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   -4.0498    3.0042    7.5949 C   0  0  0  0  0
   -3.5640    2.6422    6.3405 C   0  0  0  0  0
   -4.8428    4.8969    9.4220 S   0  0  0  0  0
   -4.5591    3.8557   10.3912 O   0  0  0  0  0
   -4.3741    6.2530    9.6308 O   0  0  0  0  0
   -6.5983    4.9523    9.1739 C   0  0  0  0  0
    4.3667    2.1836    1.3889 C   0  0  0  0  0
    4.1534    3.2549    1.9364 O   0  0  0  0  0
    5.2464    1.2137    1.8673 O   0  0  0  0  0
    6.3700    1.5931    2.6094 C   0  0  0  0  0
    6.6974    0.8064    3.7159 C   0  0  0  0  0
    7.9301    0.9920    4.3384 C   0  0  0  0  0
    8.8138    1.9463    3.8379 C   0  0  0  0  0
    8.4817    2.7325    2.7378 C   0  0  0  0  0
    7.2491    2.5580    2.1147 C   0  0  0  0  0
   10.0166    2.0903    4.4081 F   0  0  0  0  0
    5.8649    0.1304   -1.8875 H   0  0  0  0  0
    6.2584    1.4307   -0.7522 H   0  0  0  0  0
    5.1881    1.7559   -2.1192 H   0  0  0  0  0
    4.5417   -0.1845    0.1655 H   0  0  0  0  0
    3.4661    0.1963   -1.1647 H   0  0  0  0  0
    2.2441    1.9075   -1.1978 H   0  0  0  0  0
    1.7249    2.3087    1.6997 H   0  0  0  0  0
    0.6815    1.6427    0.4324 H   0  0  0  0  0
    1.2141    5.5311   -0.4232 H   0  0  0  0  0
    2.1751    5.1744    1.0233 H   0  0  0  0  0
    3.7707    4.3161   -0.3986 H   0  0  0  0  0
    4.6272    4.9975   -2.4539 H   0  0  0  0  0
    0.4528    3.6785   -4.8012 H   0  0  0  0  0
    0.5877    3.4290   -2.3449 H   0  0  0  0  0
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    0.0768    2.0043    2.9040 H   0  0  0  0  0
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   -1.1559    2.2110    4.9953 H   0  0  0  0  0
   -0.7801    3.8060    4.3249 H   0  0  0  0  0
   -4.1771    4.4790    3.0976 H   0  0  0  0  0
   -2.5231    5.1157    3.1919 H   0  0  0  0  0
   -3.5253    2.6994    1.5913 H   0  0  0  0  0
   -3.0491    4.2512    0.9127 H   0  0  0  0  0
   -3.9811    6.3520    7.0713 H   0  0  0  0  0
   -4.2807    2.2404    8.3323 H   0  0  0  0  0
   -3.4314    1.5946    6.0879 H   0  0  0  0  0
   -6.8241    5.6564    8.3708 H   0  0  0  0  0
   -7.0614    5.2895   10.1037 H   0  0  0  0  0
   -6.9552    3.9512    8.9242 H   0  0  0  0  0
    6.0162    0.0378    4.0678 H   0  0  0  0  0
    8.2214    0.3842    5.1885 H   0  0  0  0  0
    9.1958    3.4557    2.3569 H   0  0  0  0  0
    7.0007    3.1375    1.2310 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1990036

>  <PubChem CID>
53246992

>  <Formula>
C31H33F3N4O5S

>  <Molecular Weight>
630.683000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(5-methylsulfonylpyridin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

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

>  <InChI Std. ID>
InChI=1S/C31H33F3N4O5S/c1-3-38(31(40)43-23-7-5-22(32)6-8-23)28-19-37(18-25(28)21-4-10-26(33)27(34)16-21)30(39)20-12-14-36(15-13-20)29-11-9-24(17-35-29)44(2,41)42/h4-11,16-17,20,25,28H,3,12-15,18-19H2,1-2H3/t25-,28+/m0/s1

>  <InChI Key>
ANPWBSCMPPLABL-LBNVMWSVSA-N

