
 Substance P (5-11)

121122  0  0  0  0  0  0  0  0999 V2000
    5.9485    5.6067   -7.7741 C   0  0  0  0  0
    5.4061    5.3333   -6.3679 C   0  0  0  0  0
    4.0760    4.5877   -6.4752 C   0  0  0  0  0
    6.4705    4.5812   -5.5342 C   0  0  0  0  0
    6.0460    4.2868   -4.0907 C   0  0  0  0  0
    5.2836    2.9448   -3.9056 C   0  0  0  0  0
    4.0805    2.9531   -3.6249 O   0  0  0  0  0
    5.8864    1.7180   -3.9211 N   0  0  0  0  0
    7.0155    1.1845   -4.7099 C   0  0  0  0  0
    6.6550    0.9697   -6.1882 C   0  0  0  0  0
    7.7557    0.2543   -6.9748 C   0  0  0  0  0
    7.1823   -0.0520   -8.6777 S   0  0  0  0  0
    8.6862   -0.8077   -9.3421 C   0  0  0  0  0
    8.3480    1.8944   -4.4087 C   0  0  0  0  0
    8.9856    2.5580   -5.2185 O   0  0  0  0  0
    8.8026    1.7258   -3.1280 N   0  0  0  0  0
    7.1235    4.2883   -3.0877 N   0  0  0  0  0
    7.8548    5.3406   -2.6169 C   0  0  0  0  0
    8.3277    5.2508   -1.4821 O   0  0  0  0  0
    8.1653    6.5148   -3.5459 C   0  0  0  0  0
    8.6433    7.7154   -2.8838 N   0  0  0  0  0
    9.8822    8.0287   -2.4206 C   0  0  0  0  0
   10.0979    9.2197   -2.1716 O   0  0  0  0  0
   10.9840    6.9626   -2.2374 C   0  0  0  0  0
   11.7448    6.7513   -3.5605 C   0  0  0  0  0
   13.0381    5.9778   -3.4018 C   0  0  0  0  0
   13.0324    4.6034   -3.1301 C   0  0  0  0  0
   14.2340    3.9166   -2.9349 C   0  0  0  0  0
   15.4503    4.5925   -3.0183 C   0  0  0  0  0
   15.4683    5.9557   -3.3005 C   0  0  0  0  0
   14.2697    6.6450   -3.4907 C   0  0  0  0  0
   11.8835    7.5033   -1.2068 N   0  0  0  0  0
   12.0567    7.3098    0.1147 C   0  0  0  0  0
   12.6653    8.2329    0.6807 O   0  0  0  0  0
   11.5463    6.1090    0.9616 C   0  0  0  0  0
   11.4029    4.7412    0.2860 C   0  0  0  0  0
   10.8635    3.6867    1.2351 C   0  0  0  0  0
    9.5036    3.6740    1.5839 C   0  0  0  0  0
    9.0176    2.7403    2.5002 C   0  0  0  0  0
    9.8821    1.8077    3.0690 C   0  0  0  0  0
   11.2308    1.8036    2.7186 C   0  0  0  0  0
   11.7209    2.7385    1.8063 C   0  0  0  0  0
   12.5768    5.9816    2.0230 N   0  0  0  0  0
   12.7067    6.5896    3.2292 C   0  0  0  0  0
   13.8565    6.6665    3.6790 O   0  0  0  0  0
   11.5164    6.9849    4.1239 C   0  0  0  0  0
   10.4562    7.9074    3.5252 C   0  0  0  0  0
    9.7637    8.7239    4.6218 C   0  0  0  0  0
    8.7734    9.7055    4.0468 C   0  0  0  0  0
    8.9696   10.9139    4.0056 O   0  0  0  0  0
    7.6273    9.1579    3.5547 N   0  0  0  0  0
   10.9327    5.7555    4.6541 N   0  0  0  0  0
   11.1826    5.1107    5.8298 C   0  0  0  0  0
   10.7886    3.9418    5.9211 O   0  0  0  0  0
   11.9073    5.7748    7.0267 C   0  0  0  0  0
   13.4103    5.9731    6.7994 C   0  0  0  0  0
   14.1838    6.1475    8.1055 C   0  0  0  0  0
   15.6609    6.3248    7.8415 C   0  0  0  0  0
   16.4791    5.4213    7.9598 O   0  0  0  0  0
   16.0396    7.5772    7.4587 N   0  0  0  0  0
   11.2174    7.0098    7.4564 N   0  0  0  0  0
    6.8796    6.1809   -7.7288 H   0  0  0  0  0
    5.2292    6.1867   -8.3625 H   0  0  0  0  0
    6.1486    4.6726   -8.3102 H   0  0  0  0  0
    5.2142    6.3037   -5.8922 H   0  0  0  0  0
    4.2220    3.5528   -6.8015 H   0  0  0  0  0
    3.4091    5.0768   -7.1938 H   0  0  0  0  0
    3.5505    4.5809   -5.5167 H   0  0  0  0  0
    7.3858    5.1763   -5.5578 H   0  0  0  0  0
    6.7390    3.6710   -6.0557 H   0  0  0  0  0
    5.3685    5.0835   -3.7561 H   0  0  0  0  0
    5.1708    1.0210   -3.7387 H   0  0  0  0  0
    7.1517    0.1735   -4.2966 H   0  0  0  0  0
    6.4000    1.9036   -6.6886 H   0  0  0  0  0
    5.7379    0.3643   -6.2216 H   0  0  0  0  0
    7.9976   -0.7047   -6.5060 H   0  0  0  0  0
    8.6627    0.8615   -7.0262 H   0  0  0  0  0
    8.5457   -1.0126  -10.4068 H   0  0  0  0  0
    8.8923   -1.7511   -8.8303 H   0  0  0  0  0
    9.5381   -0.1321   -9.2285 H   0  0  0  0  0
    8.2705    1.2454   -2.4138 H   0  0  0  0  0
    9.6584    2.1901   -2.8517 H   0  0  0  0  0
    7.0181    3.5919   -2.3565 H   0  0  0  0  0
    7.2514    6.8151   -4.0644 H   0  0  0  0  0
    8.9146    6.1944   -4.2724 H   0  0  0  0  0
    8.0488    8.5353   -2.9324 H   0  0  0  0  0
   10.5412    6.0399   -1.8994 H   0  0  0  0  0
   11.9620    7.7228   -4.0248 H   0  0  0  0  0
   11.1162    6.2218   -4.2852 H   0  0  0  0  0
   12.0958    4.0566   -3.0617 H   0  0  0  0  0
   14.2251    2.8520   -2.7149 H   0  0  0  0  0
   16.3848    4.0588   -2.8639 H   0  0  0  0  0
   16.4155    6.4858   -3.3661 H   0  0  0  0  0
   14.3067    7.7128   -3.6971 H   0  0  0  0  0
   12.2385    8.4270   -1.4431 H   0  0  0  0  0
   10.5970    6.4119    1.3996 H   0  0  0  0  0
   12.3626    4.4155   -0.1324 H   0  0  0  0  0
   10.7042    4.7621   -0.5452 H   0  0  0  0  0
    8.8152    4.3980    1.1514 H   0  0  0  0  0
    7.9686    2.7462    2.7850 H   0  0  0  0  0
    9.5110    1.0947    3.8012 H   0  0  0  0  0
   11.9060    1.0843    3.1755 H   0  0  0  0  0
   12.7813    2.7344    1.5647 H   0  0  0  0  0
   13.5086    5.8165    1.6572 H   0  0  0  0  0
   11.9820    7.5372    4.9416 H   0  0  0  0  0
    9.6924    7.3344    2.9895 H   0  0  0  0  0
   10.9136    8.5959    2.8055 H   0  0  0  0  0
   10.4985    9.2953    5.2015 H   0  0  0  0  0
    9.2371    8.0675    5.3243 H   0  0  0  0  0
    7.3488    8.2116    3.7733 H   0  0  0  0  0
    6.9190    9.8045    3.2312 H   0  0  0  0  0
   10.5472    5.1082    3.9732 H   0  0  0  0  0
   11.7820    5.0573    7.8496 H   0  0  0  0  0
   13.5964    6.8473    6.1697 H   0  0  0  0  0
   13.8169    5.1141    6.2499 H   0  0  0  0  0
   14.0567    5.2724    8.7528 H   0  0  0  0  0
   13.8234    7.0183    8.6648 H   0  0  0  0  0
   15.3780    8.2755    7.1513 H   0  0  0  0  0
   17.0095    7.6987    7.1953 H   0  0  0  0  0
   11.5921    7.8128    6.9579 H   0  0  0  0  0
   11.4250    7.1766    8.4406 H   0  0  0  0  0
  1  2  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 65  1  0  0  0
  3 66  1  0  0  0
  3 67  1  0  0  0
  3 68  1  0  0  0
  4  5  1  0  0  0
  4 69  1  0  0  0
  4 70  1  0  0  0
  5 17  1  0  0  0
  5  6  1  0  0  0
  5 71  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 72  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
 10 11  1  0  0  0
 10 74  1  0  0  0
 10 75  1  0  0  0
 11 12  1  0  0  0
 11 76  1  0  0  0
 11 77  1  0  0  0
 12 13  1  0  0  0
 13 78  1  0  0  0
 13 79  1  0  0  0
 13 80  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 81  1  0  0  0
 16 82  1  0  0  0
 17 18  1  0  0  0
 17 83  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 84  1  0  0  0
 20 85  1  0  0  0
 21 22  1  0  0  0
 21 86  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 87  1  0  0  0
 25 26  1  0  0  0
 25 88  1  0  0  0
 25 89  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 90  1  0  0  0
 28 29  2  0  0  0
 28 91  1  0  0  0
 29 30  1  0  0  0
 29 92  1  0  0  0
 30 31  2  0  0  0
 30 93  1  0  0  0
 31 94  1  0  0  0
 32 33  1  0  0  0
 32 95  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35 96  1  0  0  0
 36 37  1  0  0  0
 36 97  1  0  0  0
 36 98  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 99  1  0  0  0
 39 40  2  0  0  0
 39100  1  0  0  0
 40 41  1  0  0  0
 40101  1  0  0  0
 41 42  2  0  0  0
 41102  1  0  0  0
 42103  1  0  0  0
 43 44  1  0  0  0
 43104  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 52  1  0  0  0
 46 47  1  0  0  0
 46105  1  0  0  0
 47 48  1  0  0  0
 47106  1  0  0  0
 47107  1  0  0  0
 48 49  1  0  0  0
 48108  1  0  0  0
 48109  1  0  0  0
 49 51  1  0  0  0
 49 50  2  0  0  0
 51110  1  0  0  0
 51111  1  0  0  0
 52 53  1  0  0  0
 52112  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 61  1  0  0  0
 55 56  1  0  0  0
 55113  1  0  0  0
 56 57  1  0  0  0
 56114  1  0  0  0
 56115  1  0  0  0
 57 58  1  0  0  0
 57116  1  0  0  0
 57117  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60118  1  0  0  0
 60119  1  0  0  0
 61120  1  0  0  0
 61121  1  0  0  0
M  END

>  <Chemical Name>
Substance P (5-11)

>  <PubChem CID>
162632

>  <Formula>
C41H60N10O9S

>  <Molecular Weight>
869.052000

>  <IUPAC Name>
(2S)-2-amino-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)N

>  <InChI Std. ID>
InChI=1S/C41H60N10O9S/c1-24(2)20-30(40(59)48-28(36(45)55)18-19-61-3)47-35(54)23-46-38(57)31(21-25-10-6-4-7-11-25)50-41(60)32(22-26-12-8-5-9-13-26)51-39(58)29(15-17-34(44)53)49-37(56)27(42)14-16-33(43)52/h4-13,24,27-32H,14-23,42H2,1-3H3,(H2,43,52)(H2,44,53)(H2,45,55)(H,46,57)(H,47,54)(H,48,59)(H,49,56)(H,50,60)(H,51,58)/t27-,28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
FHHJIELOJQJHCG-JNRWAQIZSA-N

