
 CS-0777-p

 60 61  0  0  0  0  0  0  0  0999 V2000
    1.3745   -0.9553    2.8405 C   0  0  0  0  0
    2.7866   -1.3099    2.4830 C   0  0  0  0  0
    3.5943   -0.4078    1.7863 C   0  0  0  0  0
    4.9148   -0.7363    1.4641 C   0  0  0  0  0
    5.4621   -1.9694    1.8384 C   0  0  0  0  0
    4.6503   -2.8624    2.5558 C   0  0  0  0  0
    3.3292   -2.5361    2.8767 C   0  0  0  0  0
    6.8834   -2.3883    1.5200 C   0  0  0  0  0
    7.7063   -1.4008    0.6801 C   0  0  0  0  0
    9.1532   -1.8477    0.4712 C   0  0  0  0  0
    9.3286   -2.9799   -0.5385 C   0  0  0  0  0
    8.3522   -3.5223   -1.0560 O   0  0  0  0  0
   10.7032   -3.3846   -0.8199 C   0  0  0  0  0
   11.8731   -2.9077   -0.2431 C   0  0  0  0  0
   12.9539   -3.6650   -0.7354 C   0  0  0  0  0
   12.4448   -4.6084   -1.6046 C   0  0  0  0  0
   11.0938   -4.3466   -1.7415 N   0  0  0  0  0
   10.2152   -4.9739   -2.7098 C   0  0  0  0  0
   13.1823   -5.7187   -2.3044 C   0  0  0  0  0
   13.7729   -6.7139   -1.2923 C   0  0  0  0  0
   14.5586   -7.9213   -1.8718 C   0  0  0  0  0
   15.1682   -8.7059   -0.6942 C   0  0  0  0  0
   13.6534   -8.8873   -2.6801 C   0  0  0  0  0
   13.2499   -8.3007   -3.9097 O   0  0  0  0  0
   12.0525   -8.9918   -4.7092 P   0  0  0  0  0
   11.7202   -8.4013   -6.0341 O   0  0  0  0  0
   12.3998  -10.5451   -4.7881 O   0  0  0  0  0
   10.8042   -8.9572   -3.7157 O   0  0  0  0  0
   15.6722   -7.4354   -2.7095 N   0  0  0  0  0
    1.0123   -0.1144    2.2398 H   0  0  0  0  0
    1.3129   -0.6776    3.8972 H   0  0  0  0  0
    0.7074   -1.8023    2.6513 H   0  0  0  0  0
    3.2026    0.5595    1.4815 H   0  0  0  0  0
    5.4974   -0.0042    0.9118 H   0  0  0  0  0
    5.0451   -3.8274    2.8678 H   0  0  0  0  0
    2.7255   -3.2494    3.4331 H   0  0  0  0  0
    6.8371   -3.3535    1.0021 H   0  0  0  0  0
    7.4021   -2.5556    2.4725 H   0  0  0  0  0
    7.7356   -0.4330    1.1969 H   0  0  0  0  0
    7.2218   -1.2348   -0.2900 H   0  0  0  0  0
    9.5901   -2.1532    1.4288 H   0  0  0  0  0
    9.7164   -0.9854    0.0935 H   0  0  0  0  0
   11.9456   -2.1190    0.4950 H   0  0  0  0  0
   13.9948   -3.5687   -0.4509 H   0  0  0  0  0
    9.4367   -4.2738   -3.0162 H   0  0  0  0  0
    9.7893   -5.8712   -2.2560 H   0  0  0  0  0
   10.7820   -5.2263   -3.6084 H   0  0  0  0  0
   13.9766   -5.2719   -2.9130 H   0  0  0  0  0
   12.5132   -6.2453   -2.9843 H   0  0  0  0  0
   12.9578   -7.0959   -0.6611 H   0  0  0  0  0
   14.4368   -6.1618   -0.6112 H   0  0  0  0  0
   15.8362   -8.0768   -0.0941 H   0  0  0  0  0
   15.7502   -9.5672   -1.0427 H   0  0  0  0  0
   14.3840   -9.0856   -0.0289 H   0  0  0  0  0
   12.7735   -9.1593   -2.0863 H   0  0  0  0  0
   14.1994   -9.8083   -2.9162 H   0  0  0  0  0
   11.9207  -10.9680   -5.5245 H   0  0  0  0  0
   10.1906   -8.2417   -3.9635 H   0  0  0  0  0
   15.2772   -7.0661   -3.5780 H   0  0  0  0  0
   16.2441   -8.2261   -3.0077 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 29  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CS-0777-p

>  <PubChem CID>
11676168

>  <Formula>
C21H31N2O5P

>  <Molecular Weight>
422.462000

>  <IUPAC Name>
[(2R)-2-amino-2-methyl-4-[1-methyl-5-[4-(4-methylphenyl)butanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CCC(C)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CC[C@](C)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C21H31N2O5P/c1-16-7-9-17(10-8-16)5-4-6-20(24)19-12-11-18(23(19)3)13-14-21(2,22)15-28-29(25,26)27/h7-12H,4-6,13-15,22H2,1-3H3,(H2,25,26,27)/t21-/m1/s1

>  <InChI Key>
SFFJDCSCTWIGSG-OAQYLSRUSA-N

