
 Substance P

193196  0  0  0  0  0  0  0  0999 V2000
    8.2772   18.0772   -7.7476 C   0  0  0  0  0
    7.6041   17.0232   -6.8596 C   0  0  0  0  0
    6.1323   16.9069   -7.2555 C   0  0  0  0  0
    8.3656   15.6827   -6.9784 C   0  0  0  0  0
    8.0099   14.6267   -5.9116 C   0  0  0  0  0
    6.8175   13.7335   -6.3187 C   0  0  0  0  0
    5.7060   13.9459   -5.8157 O   0  0  0  0  0
    6.8406   12.7672   -7.2730 N   0  0  0  0  0
    7.8957   12.0090   -7.9611 C   0  0  0  0  0
    8.8622   12.8218   -8.8287 C   0  0  0  0  0
    9.7258   11.9166   -9.7148 C   0  0  0  0  0
   10.8180   12.9274  -10.7624 S   0  0  0  0  0
   11.8046   11.5906  -11.4827 C   0  0  0  0  0
    8.5693   11.0503   -6.9632 C   0  0  0  0  0
    9.7647   11.0846   -6.6966 O   0  0  0  0  0
    7.7529   10.1138   -6.3974 N   0  0  0  0  0
    9.1900   13.8382   -5.5559 N   0  0  0  0  0
    9.8545   13.7120   -4.3829 C   0  0  0  0  0
   10.8538   12.9857   -4.3745 O   0  0  0  0  0
    9.3642   14.3528   -3.0912 C   0  0  0  0  0
    8.4209   13.5211   -2.3592 N   0  0  0  0  0
    8.6781   12.5310   -1.4560 C   0  0  0  0  0
    7.7834   12.2957   -0.6337 O   0  0  0  0  0
    9.8717   11.5511   -1.5665 C   0  0  0  0  0
    9.4556   10.4555   -2.5704 C   0  0  0  0  0
   10.2823    9.1974   -2.4546 C   0  0  0  0  0
   10.0644    8.3014   -1.3977 C   0  0  0  0  0
   10.8314    7.1417   -1.2852 C   0  0  0  0  0
   11.8143    6.8624   -2.2318 C   0  0  0  0  0
   12.0366    7.7457   -3.2872 C   0  0  0  0  0
   11.2781    8.9119   -3.3970 C   0  0  0  0  0
   11.1679   12.1347   -1.9094 N   0  0  0  0  0
   12.2925   12.3354   -1.1758 C   0  0  0  0  0
   13.3072   12.7360   -1.7574 O   0  0  0  0  0
   12.3535   12.0726    0.3328 C   0  0  0  0  0
   11.3578   12.9387    1.1239 C   0  0  0  0  0
   11.7233   12.9855    2.5930 C   0  0  0  0  0
   12.7776   13.7991    3.0360 C   0  0  0  0  0
   13.1593   13.7935    4.3781 C   0  0  0  0  0
   12.4914   12.9776    5.2881 C   0  0  0  0  0
   11.4385   12.1716    4.8595 C   0  0  0  0  0
   11.0539   12.1743    3.5187 C   0  0  0  0  0
   12.2501   10.6451    0.6438 N   0  0  0  0  0
   13.2194    9.6988    0.7640 C   0  0  0  0  0
   12.8877    8.6340    1.3032 O   0  0  0  0  0
   14.6556    9.8496    0.1855 C   0  0  0  0  0
   14.6322    9.4042   -1.2812 C   0  0  0  0  0
   16.0324    9.2466   -1.8679 C   0  0  0  0  0
   15.9612    8.5557   -3.2077 C   0  0  0  0  0
   16.0998    7.3454   -3.3445 O   0  0  0  0  0
   15.6673    9.3628   -4.2648 N   0  0  0  0  0
   15.2793   11.1613    0.3243 N   0  0  0  0  0
   15.9403   11.7416    1.3590 C   0  0  0  0  0
   16.5170   12.8103    1.1186 O   0  0  0  0  0
   16.0855   11.1199    2.7691 C   0  0  0  0  0
   14.9089   10.2911    3.2814 C   0  0  0  0  0
   14.9374   10.0351    4.7868 C   0  0  0  0  0
   13.6646    9.4084    5.3270 C   0  0  0  0  0
   13.2732    9.6168    6.4726 O   0  0  0  0  0
   13.0052    8.5196    4.5338 N   0  0  0  0  0
   17.3409   10.3826    2.9113 N   0  0  0  0  0
   18.5954   10.7948    3.2550 C   0  0  0  0  0
   19.4511    9.9088    3.3553 O   0  0  0  0  0
   18.9496   12.2956    3.4285 C   0  0  0  0  0
   18.2302   12.9248    4.6339 C   0  0  0  0  0
   19.1577   12.6390    5.8008 C   0  0  0  0  0
   20.5228   12.8284    5.1857 C   0  0  0  0  0
   20.3799   12.4748    3.7758 N   0  0  0  0  0
   21.5378   12.4260    3.0416 C   0  0  0  0  0
   22.6042   12.6586    3.6415 O   0  0  0  0  0
   21.6615   12.1732    1.5056 C   0  0  0  0  0
   20.4514   11.7991    0.6537 C   0  0  0  0  0
   20.8874   11.2755   -0.7243 C   0  0  0  0  0
   19.7270   10.6753   -1.5201 C   0  0  0  0  0
   20.2279   10.1211   -2.8549 C   0  0  0  0  0
   19.1387    9.4823   -3.5875 N   0  0  0  0  0
   22.3289   13.3632    0.9487 N   0  0  0  0  0
   23.6621   13.6576    1.0356 C   0  0  0  0  0
   23.9236   14.8141    1.3940 O   0  0  0  0  0
   24.8153   12.6671    0.6982 C   0  0  0  0  0
   25.1183   11.5947    1.7445 C   0  0  0  0  0
   24.7147   10.2604    1.1303 C   0  0  0  0  0
   24.7010   10.5028   -0.3648 C   0  0  0  0  0
   24.6511   11.9389   -0.5654 N   0  0  0  0  0
   24.9482   12.3804   -1.8444 C   0  0  0  0  0
   24.6893   11.6599   -2.8197 O   0  0  0  0  0
   25.7419   13.6927   -2.0922 C   0  0  0  0  0
   25.0330   14.9921   -1.7112 C   0  0  0  0  0
   25.5923   16.2016   -2.4729 C   0  0  0  0  0
   24.8662   17.4917   -2.0974 C   0  0  0  0  0
   25.5018   18.6209   -2.7723 N   0  0  0  0  0
   25.0980   18.9895   -3.9257 C   0  0  0  0  0
   24.1321   18.4796   -4.7199 N   0  0  0  0  0
   25.6736   20.0525   -4.5278 N   0  0  0  0  0
   27.0861   13.5818   -1.4827 N   0  0  0  0  0
    9.3196   18.2307   -7.4491 H   0  0  0  0  0
    7.7653   19.0423   -7.6655 H   0  0  0  0  0
    8.2658   17.7763   -8.8009 H   0  0  0  0  0
    7.6603   17.3787   -5.8233 H   0  0  0  0  0
    6.0193   16.4413   -8.2405 H   0  0  0  0  0
    5.6595   17.8946   -7.2963 H   0  0  0  0  0
    5.5705   16.3187   -6.5278 H   0  0  0  0  0
    9.4388   15.9046   -6.9012 H   0  0  0  0  0
    8.2049   15.2890   -7.9860 H   0  0  0  0  0
    7.6908   15.1481   -5.0046 H   0  0  0  0  0
    5.9109   12.3721   -7.3593 H   0  0  0  0  0
    7.3377   11.3605   -8.6518 H   0  0  0  0  0
    9.5225   13.4426   -8.2208 H   0  0  0  0  0
    8.2758   13.4985   -9.4636 H   0  0  0  0  0
    9.0936   11.2986  -10.3599 H   0  0  0  0  0
   10.3524   11.2577   -9.1082 H   0  0  0  0  0
   12.5661   12.0167  -12.1408 H   0  0  0  0  0
   11.1666   10.9260  -12.0710 H   0  0  0  0  0
   12.3059   11.0183  -10.6973 H   0  0  0  0  0
    6.7583   10.0627   -6.5676 H   0  0  0  0  0
    8.1630    9.4588   -5.7416 H   0  0  0  0  0
    9.6498   13.2823   -6.2681 H   0  0  0  0  0
    8.8815   15.3112   -3.2972 H   0  0  0  0  0
   10.2243   14.5673   -2.4495 H   0  0  0  0  0
    7.5389   13.9709   -2.1369 H   0  0  0  0  0
    9.9659   11.1004   -0.5754 H   0  0  0  0  0
    9.5015   10.8346   -3.5983 H   0  0  0  0  0
    8.4040   10.1760   -2.4169 H   0  0  0  0  0
    9.2948    8.4981   -0.6545 H   0  0  0  0  0
   10.6671    6.4576   -0.4564 H   0  0  0  0  0
   12.4182    5.9627   -2.1416 H   0  0  0  0  0
   12.8153    7.5314   -4.0159 H   0  0  0  0  0
   11.4725    9.5967   -4.2215 H   0  0  0  0  0
   11.3245   12.3194   -2.9043 H   0  0  0  0  0
   13.3448   12.4041    0.6408 H   0  0  0  0  0
   10.3320   12.5699    1.0253 H   0  0  0  0  0
   11.3477   13.9637    0.7310 H   0  0  0  0  0
   13.3148   14.4388    2.3379 H   0  0  0  0  0
   13.9765   14.4260    4.7155 H   0  0  0  0  0
   12.7895   12.9620    6.3342 H   0  0  0  0  0
   10.9257   11.5315    5.5747 H   0  0  0  0  0
   10.2325   11.5332    3.2069 H   0  0  0  0  0
   11.3692   10.3241    1.0258 H   0  0  0  0  0
   15.2899    9.1490    0.7398 H   0  0  0  0  0
   14.0526   10.1053   -1.8924 H   0  0  0  0  0
   14.1141    8.4409   -1.3465 H   0  0  0  0  0
   16.6707    8.6428   -1.2124 H   0  0  0  0  0
   16.5207   10.2202   -1.9860 H   0  0  0  0  0
   15.8663   10.3545   -4.2174 H   0  0  0  0  0
   15.7219    8.9340   -5.1791 H   0  0  0  0  0
   15.2620   11.7597   -0.5006 H   0  0  0  0  0
   16.1211   12.0033    3.4053 H   0  0  0  0  0
   14.9216    9.3116    2.7990 H   0  0  0  0  0
   13.9712   10.7931    3.0284 H   0  0  0  0  0
   15.0788   10.9850    5.3153 H   0  0  0  0  0
   15.7717    9.3760    5.0516 H   0  0  0  0  0
   13.1373    8.4267    3.5315 H   0  0  0  0  0
   12.1517    8.1261    4.9085 H   0  0  0  0  0
   17.3166    9.3830    2.7413 H   0  0  0  0  0
   18.7296   12.8270    2.5018 H   0  0  0  0  0
   17.2413   12.5364    4.8674 H   0  0  0  0  0
   18.1451   14.0087    4.4864 H   0  0  0  0  0
   18.9848   13.2990    6.6554 H   0  0  0  0  0
   19.0313   11.6030    6.1365 H   0  0  0  0  0
   20.8345   13.8788    5.2384 H   0  0  0  0  0
   21.2820   12.2105    5.6763 H   0  0  0  0  0
   22.3562   11.3426    1.4439 H   0  0  0  0  0
   19.7801   12.6548    0.5224 H   0  0  0  0  0
   19.8909   10.9997    1.1345 H   0  0  0  0  0
   21.6439   10.4955   -0.5850 H   0  0  0  0  0
   21.3542   12.0821   -1.3017 H   0  0  0  0  0
   18.9603   11.4402   -1.6928 H   0  0  0  0  0
   19.2601    9.8724   -0.9356 H   0  0  0  0  0
   21.0268    9.3889   -2.6905 H   0  0  0  0  0
   20.6421   10.9317   -3.4639 H   0  0  0  0  0
   19.5002    9.1596   -4.4865 H   0  0  0  0  0
   18.8642    8.6277   -3.0987 H   0  0  0  0  0
   21.8231   14.2144    1.1653 H   0  0  0  0  0
   25.7059   13.2975    0.6194 H   0  0  0  0  0
   24.6463   11.7655    2.7121 H   0  0  0  0  0
   26.2009   11.5740    1.9260 H   0  0  0  0  0
   25.4151    9.4626    1.4001 H   0  0  0  0  0
   23.7356    9.9278    1.4816 H   0  0  0  0  0
   25.6244   10.1202   -0.8177 H   0  0  0  0  0
   23.8581   10.0189   -0.8659 H   0  0  0  0  0
   25.9017   13.7164   -3.1795 H   0  0  0  0  0
   25.1557   15.1924   -0.6454 H   0  0  0  0  0
   23.9577   14.8996   -1.9046 H   0  0  0  0  0
   25.5069   16.0302   -3.5527 H   0  0  0  0  0
   26.6616   16.3202   -2.2596 H   0  0  0  0  0
   24.9455   17.6588   -1.0168 H   0  0  0  0  0
   23.7942   17.4232   -2.3158 H   0  0  0  0  0
   23.8306   17.5496   -4.4600 H   0  0  0  0  0
   24.3882   18.5154   -5.6998 H   0  0  0  0  0
   26.2865   20.5211   -3.8665 H   0  0  0  0  0
   24.9872   20.7008   -4.8932 H   0  0  0  0  0
   27.6365   14.4046   -1.7251 H   0  0  0  0  0
   27.5659   12.7858   -1.9041 H   0  0  0  0  0
  1  2  1  0  0  0
  1 96  1  0  0  0
  1 97  1  0  0  0
  1 98  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3100  1  0  0  0
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  3102  1  0  0  0
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  4103  1  0  0  0
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  5105  1  0  0  0
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 95193  1  0  0  0
M  END

>  <Chemical Name>
Substance P

>  <PubChem CID>
36511

>  <Formula>
C63H98N18O13S

>  <Molecular Weight>
1347.650000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]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>
-2.3

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <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)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)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)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

>  <InChI Key>
ADNPLDHMAVUMIW-CUZNLEPHSA-N

