Nelfinavir
C32H45N3O4S
159989-64-7 Copyright (C) 2024 ACS
 42 45  0  0  1  0  0  0  0  0999 V2000
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    4.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    7.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0023    9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3360    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   10.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   11.5503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6687    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6687    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   14.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 19  1  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 35  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  6  0  0  0
 24 26  1  0  0  0  0
 24 42  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <cas.rn>
159989-64-7

> <cas.index.name>
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-

> <molecular.formula>
C32H45N3O4S

> <molecular.weight>
567.78

> <melting.point.experimental>
185-186 °C

> <boiling.point.predicted>
786.839±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.226±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.579±0.10    Most Acidic Temp: 25 °C

$$$$
