Substance P
C63H98N18O13S
33507-63-0 Copyright (C) 2024 ACS
 95 98  0  0  1  0  0  0  0  0999 V2000
   29.7348    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1995    6.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5904    6.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3439    7.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5197    5.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8086    7.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3751    4.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1288    5.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6953    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5509    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8711    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6740    8.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3403    9.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6740    6.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067    8.4187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6728    9.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067    6.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6728   10.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392    8.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6728    6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392   11.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6728    4.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   10.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392    3.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067    3.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   13.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6728   13.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6719   11.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   15.3488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3380   10.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392   16.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6719   16.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3380    9.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044   11.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3380   15.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6719   17.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044   16.1188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0044   17.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   15.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   16.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   13.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   15.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696   16.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359   15.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696   17.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   16.1188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685   15.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   17.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   13.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   16.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   18.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.0388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348   17.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   19.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   11.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   10.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   10.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   13.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0858    6.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6173    6.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.1805    5.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2436    4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5225    7.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7753    4.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4017    3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9332    3.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.5597    1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6545    0.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.0913    1.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4146    8.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0076    9.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.4450    9.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1687   10.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6750   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9530    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.4594    7.8449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7920    9.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2294    9.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1989   10.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392   17.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   18.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6728   18.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   19.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6728   19.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3392   20.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   18.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   17.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707   19.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   18.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   20.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   19.9689    0.0000 C   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
  1 74  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
 79  6  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 75 12  1  6  0  0  0
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 29 31  1  0  0  0  0
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 94 95  1  0  0  0  0
M  END
> <cas.rn>
33507-63-0

> <cas.index.name>
Substance P

> <molecular.formula>
C63H98N18O13S

> <molecular.weight>
1347.63

> <melting.point.experimental>
148 °C

> <density.predicted>
1.427±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.264±0.46    Most Acidic Temp: 25 °C

$$$$
