
 CHEMBL3680200

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.8432    0.4099   -0.9534 C   0  0  0  0  0
    2.3678    0.2256   -0.7505 C   0  0  0  0  0
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    4.7958    2.4228    1.8602 O   0  0  0  0  0
    5.6767    0.3766    2.7956 C   0  0  0  0  0
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    6.4170    1.9423    5.1573 N   0  0  0  0  0
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    7.0599    6.2879    8.5197 F   0  0  0  0  0
    3.1446    0.4902   -2.0608 C   0  0  0  0  0
    2.5831    0.1714   -3.3145 C   0  0  0  0  0
    3.2784    0.3944   -4.5073 C   0  0  0  0  0
    4.5594    0.9291   -4.4717 C   0  0  0  0  0
    5.1474    1.2445   -3.2533 C   0  0  0  0  0
    4.4458    1.0288   -2.0610 C   0  0  0  0  0
    5.4217    1.1908   -5.9361 Cl  0  0  0  0  0
    0.2999    0.3214   -0.0050 H   0  0  0  0  0
    0.4132   -0.3423   -1.6207 H   0  0  0  0  0
    0.6178    1.3994   -1.3690 H   0  0  0  0  0
    1.9534    1.3725    1.0926 H   0  0  0  0  0
    3.1195    2.1778    0.0468 H   0  0  0  0  0
    4.6250   -1.3893    0.9262 H   0  0  0  0  0
    3.2250   -1.3044    1.9925 H   0  0  0  0  0
    1.7417   -1.5572    0.3466 H   0  0  0  0  0
    4.8886   -3.1246   -0.4620 H   0  0  0  0  0
    5.0869   -1.5532   -1.2904 H   0  0  0  0  0
    4.7284   -3.0066   -2.2209 H   0  0  0  0  0
    0.8238   -5.5040   -1.3399 H   0  0  0  0  0
   -0.1516   -7.5602   -2.3436 H   0  0  0  0  0
    2.1459   -6.9521   -5.9128 H   0  0  0  0  0
    3.1399   -4.8840   -4.9290 H   0  0  0  0  0
    5.8483   -0.5964    2.3294 H   0  0  0  0  0
    7.4563    1.2947    1.9649 H   0  0  0  0  0
    7.7398    0.2533    3.3545 H   0  0  0  0  0
    8.1445    2.4642    4.0284 H   0  0  0  0  0
    6.6199    3.0870    3.3775 H   0  0  0  0  0
    4.6478    1.1091    6.0008 H   0  0  0  0  0
    4.3805    2.1742    4.6137 H   0  0  0  0  0
    5.5921   -0.6415    4.6839 H   0  0  0  0  0
    4.0050   -0.2010    4.0613 H   0  0  0  0  0
    8.3099    5.8244    6.2506 H   0  0  0  0  0
    5.4442    4.2931    9.0197 H   0  0  0  0  0
    5.1837    2.3249    7.5649 H   0  0  0  0  0
    1.5905   -0.2671   -3.3939 H   0  0  0  0  0
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    6.1512    1.6595   -3.2178 H   0  0  0  0  0
    4.9523    1.2871   -1.1339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3680200

>  <PubChem CID>
57414761

>  <Formula>
C30H31ClF2N4O3

>  <Molecular Weight>
569.050000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-fluoropyridin-2-yl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(CN(CC1N(C)C(=O)OC2=CC=C(C=C2)F)C(=O)C3CCN(CC3)C4=NC=C(C=C4)F)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C[C@]1(CN(C[C@H]1N(C)C(=O)OC2=CC=C(C=C2)F)C(=O)C3CCN(CC3)C4=NC=C(C=C4)F)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C30H31ClF2N4O3/c1-30(21-3-5-22(31)6-4-21)19-37(18-26(30)35(2)29(39)40-25-10-7-23(32)8-11-25)28(38)20-13-15-36(16-14-20)27-12-9-24(33)17-34-27/h3-12,17,20,26H,13-16,18-19H2,1-2H3/t26-,30+/m1/s1

>  <InChI Key>
BVVANLMQPZWSDC-VIZCGCQYSA-N

