
 CHEMBL3680182

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.9901   -0.3475   -2.5202 C   0  0  0  0  0
    2.4613   -0.7571   -1.1041 C   0  0  0  0  0
    2.5670    0.5012   -0.1930 C   0  0  0  0  0
    2.2776    0.0255    1.1592 N   0  0  0  0  0
    1.5441   -1.2314    1.1283 C   0  0  0  0  0
    1.2782   -1.5085   -0.3608 C   0  0  0  0  0
    0.8891   -2.9113   -0.7932 C   0  0  0  0  0
    1.1656   -4.0617   -0.0398 C   0  0  0  0  0
    0.8179   -5.3343   -0.5085 C   0  0  0  0  0
    0.1530   -5.4728   -1.7223 C   0  0  0  0  0
   -0.1765   -4.3477   -2.4664 C   0  0  0  0  0
    0.1870   -3.0801   -2.0041 C   0  0  0  0  0
   -0.2680   -7.0366   -2.2993 Cl  0  0  0  0  0
    2.6942    0.5641    2.3595 C   0  0  0  0  0
    2.4337    0.0021    3.4250 O   0  0  0  0  0
    3.4501    1.8937    2.3216 C   0  0  0  0  0
    2.4882    3.0608    2.0749 C   0  0  0  0  0
    1.7651    3.4768    3.3499 C   0  0  0  0  0
    2.7062    3.7856    4.3737 O   0  0  0  0  0
    3.4539    2.6347    4.7615 C   0  0  0  0  0
    4.2812    2.1169    3.5930 C   0  0  0  0  0
    3.8088   -1.4337   -1.1912 N   0  0  0  0  0
    4.0599   -2.7354   -0.5941 C   0  0  0  0  0
    4.8427   -0.8118   -1.9052 C   0  0  0  0  0
    4.8222    0.3657   -2.2452 O   0  0  0  0  0
    5.8726   -1.6995   -2.2347 O   0  0  0  0  0
    6.8746   -1.4588   -3.2032 C   0  0  0  0  0
    6.7462   -0.5310   -4.2369 C   0  0  0  0  0
    7.7560   -0.4315   -5.1958 C   0  0  0  0  0
    8.8653   -1.2678   -5.1193 C   0  0  0  0  0
    8.9898   -2.2036   -4.0977 C   0  0  0  0  0
    7.9878   -2.3023   -3.1327 C   0  0  0  0  0
    9.8217   -1.1802   -6.0528 F   0  0  0  0  0
    0.9557    0.0133   -2.5151 H   0  0  0  0  0
    2.0559   -1.1918   -3.2147 H   0  0  0  0  0
    2.5860    0.4666   -2.9419 H   0  0  0  0  0
    1.7879    1.2319   -0.4409 H   0  0  0  0  0
    3.5344    0.9996   -0.2415 H   0  0  0  0  0
    2.1436   -1.9886    1.6377 H   0  0  0  0  0
    0.6091   -1.1203    1.6901 H   0  0  0  0  0
    0.3683   -0.9162   -0.5632 H   0  0  0  0  0
    1.6795   -4.0035    0.9164 H   0  0  0  0  0
    1.0714   -6.2124    0.0794 H   0  0  0  0  0
   -0.7149   -4.4457   -3.4057 H   0  0  0  0  0
   -0.1000   -2.2191   -2.6049 H   0  0  0  0  0
    4.1699    1.8377    1.4990 H   0  0  0  0  0
    1.7504    2.8287    1.3009 H   0  0  0  0  0
    3.0780    3.9143    1.7171 H   0  0  0  0  0
    1.1748    4.3793    3.1604 H   0  0  0  0  0
    1.0750    2.7007    3.6999 H   0  0  0  0  0
    4.1211    2.9329    5.5770 H   0  0  0  0  0
    2.7759    1.8734    5.1610 H   0  0  0  0  0
    5.0452    2.8702    3.3593 H   0  0  0  0  0
    4.8114    1.2032    3.8843 H   0  0  0  0  0
    3.6073   -3.5079   -1.2160 H   0  0  0  0  0
    3.6832   -2.7585    0.4261 H   0  0  0  0  0
    5.1299   -2.9492   -0.5136 H   0  0  0  0  0
    5.8748    0.1089   -4.3280 H   0  0  0  0  0
    7.6775    0.2846   -6.0076 H   0  0  0  0  0
    9.8581   -2.8537   -4.0671 H   0  0  0  0  0
    8.0672   -3.0413   -2.3403 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
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 14 16  1  0  0  0
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 24 25  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3680182

>  <PubChem CID>
57414354

>  <Formula>
C25H28ClFN2O4

>  <Molecular Weight>
474.957000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CN(CC1C2=CC=C(C=C2)Cl)C(=O)C3CCOCC3)N(C)C(=O)OC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@]1(CN(C[C@@H]1C2=CC=C(C=C2)Cl)C(=O)C3CCOCC3)N(C)C(=O)OC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H28ClFN2O4/c1-25(28(2)24(31)33-21-9-7-20(27)8-10-21)16-29(23(30)18-11-13-32-14-12-18)15-22(25)17-3-5-19(26)6-4-17/h3-10,18,22H,11-16H2,1-2H3/t22-,25+/m1/s1

>  <InChI Key>
BJTAJNDBLIZIKB-RDGATRHJSA-N

