
 nociceptin(1-13)NH2

198199  0  0  0  0  0  0  0  0999 V2000
    8.3511    2.8006   -7.0471 C   0  0  0  0  0
    9.2045    2.0801   -6.0130 C   0  0  0  0  0
   10.0298    0.8935   -6.5651 C   0  0  0  0  0
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   10.3336    0.2194   -8.8477 O   0  0  0  0  0
   11.5689    1.9855   -8.2852 N   0  0  0  0  0
   11.9884    3.1307   -7.5023 C   0  0  0  0  0
   13.1766    3.8761   -8.1175 C   0  0  0  0  0
   13.8654    3.3819   -9.0108 O   0  0  0  0  0
   13.5371    5.0957   -7.6011 N   0  0  0  0  0
   12.6569    6.1047   -6.9886 C   0  0  0  0  0
   11.6845    6.6763   -8.0200 C   0  0  0  0  0
   11.9240    5.5755   -5.7437 C   0  0  0  0  0
   10.6890    5.5183   -5.6899 O   0  0  0  0  0
   12.6148    5.0320   -4.6959 N   0  0  0  0  0
   13.7726    5.6072   -3.9831 C   0  0  0  0  0
   15.0372    5.8490   -4.8144 C   0  0  0  0  0
   16.2999    6.0282   -3.9551 C   0  0  0  0  0
   16.9009    4.7020   -3.4896 C   0  0  0  0  0
   18.1800    4.9559   -2.8391 N   0  0  0  0  0
   18.2968    4.9681   -1.5696 C   0  0  0  0  0
   17.3841    4.8149   -0.5845 N   0  0  0  0  0
   19.5141    5.1767   -1.0222 N   0  0  0  0  0
   13.2410    6.8981   -3.3340 C   0  0  0  0  0
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   12.7075    6.9124   -2.0825 N   0  0  0  0  0
   12.6203    5.9064   -1.0127 C   0  0  0  0  0
   11.8411    4.6471   -1.4189 C   0  0  0  0  0
   11.4045    3.8050   -0.2133 C   0  0  0  0  0
   10.6550    2.5498   -0.6746 C   0  0  0  0  0
   10.2631    1.6652    0.5066 C   0  0  0  0  0
    9.5534    0.4819    0.0383 N   0  0  0  0  0
   14.0374    5.5985   -0.4899 C   0  0  0  0  0
   14.6736    4.6240   -0.9034 O   0  0  0  0  0
   14.6753    6.4297    0.3809 N   0  0  0  0  0
   14.1801    7.5602    1.1806 C   0  0  0  0  0
   13.7255    8.7775    0.3643 C   0  0  0  0  0
   13.8327    9.9753    1.1342 O   0  0  0  0  0
   13.0776    7.0597    2.1285 C   0  0  0  0  0
   11.9383    7.5325    2.1148 O   0  0  0  0  0
   13.2897    5.9645    2.9227 N   0  0  0  0  0
   14.2862    5.8413    4.0062 C   0  0  0  0  0
   15.7159    6.2536    3.6906 C   0  0  0  0  0
   13.7251    6.6330    5.2017 C   0  0  0  0  0
   13.9852    7.8308    5.3518 O   0  0  0  0  0
   12.7822    6.1005    6.0332 N   0  0  0  0  0
   12.3888    4.7135    6.3421 C   0  0  0  0  0
   11.8995    3.8905    5.1463 C   0  0  0  0  0
   11.1246    2.6394    5.5702 C   0  0  0  0  0
   10.6401    1.8684    4.3438 C   0  0  0  0  0
    9.8933    0.6899    4.7627 N   0  0  0  0  0
    8.6258    0.7596    4.9060 C   0  0  0  0  0
    7.7868    1.8096    4.7703 N   0  0  0  0  0
    7.9286   -0.3447    5.2461 N   0  0  0  0  0
   13.5524    4.0453    7.0990 C   0  0  0  0  0
   14.6016    3.7515    6.5189 O   0  0  0  0  0
   13.4990    3.8359    8.4455 N   0  0  0  0  0
   12.4859    4.1983    9.4475 C   0  0  0  0  0
   12.2294    5.7076    9.5513 C   0  0  0  0  0
   11.5404    6.0814   10.8705 C   0  0  0  0  0
   11.2380    7.5804   10.9374 C   0  0  0  0  0
   10.5237    7.9397   12.2403 C   0  0  0  0  0
   10.2281    9.3653   12.3018 N   0  0  0  0  0
   11.2137    3.3553    9.2309 C   0  0  0  0  0
   10.1212    3.8247    8.9309 O   0  0  0  0  0
   11.3764    2.0085    9.3924 N   0  0  0  0  0
   11.0700    0.5113   -5.6054 N   0  0  0  0  0
   11.7388   -0.6474   -5.3922 C   0  0  0  0  0
   12.5654   -0.6548   -4.4723 O   0  0  0  0  0
   11.5609   -1.9081   -6.2646 C   0  0  0  0  0
   10.1263   -2.4523   -6.2660 C   0  0  0  0  0
   10.0773   -3.9279   -6.5946 C   0  0  0  0  0
   10.2441   -4.8882   -5.5875 C   0  0  0  0  0
   10.2244   -6.2480   -5.9011 C   0  0  0  0  0
   10.0389   -6.6589   -7.2199 C   0  0  0  0  0
    9.8754   -5.7114   -8.2281 C   0  0  0  0  0
    9.8971   -4.3516   -7.9186 C   0  0  0  0  0
   12.0919   -1.6930   -7.6125 N   0  0  0  0  0
   13.3817   -1.8344   -8.0395 C   0  0  0  0  0
   13.6459   -1.7051   -9.2364 O   0  0  0  0  0
   14.4644   -2.2519   -7.0462 C   0  0  0  0  0
   14.5479   -3.7003   -6.9661 N   0  0  0  0  0
   15.3179   -4.5465   -7.7082 C   0  0  0  0  0
   15.1839   -5.7596   -7.5398 O   0  0  0  0  0
   16.3044   -3.9632   -8.7266 C   0  0  0  0  0
   17.3654   -4.9230   -8.9998 N   0  0  0  0  0
   17.6392   -5.6797  -10.0948 C   0  0  0  0  0
   18.4622   -6.5910   -9.9551 O   0  0  0  0  0
   17.0081   -5.4070  -11.4728 C   0  0  0  0  0
   15.5347   -5.8438  -11.5109 C   0  0  0  0  0
   15.0318   -6.0814  -12.9181 C   0  0  0  0  0
   15.1824   -7.3357  -13.5259 C   0  0  0  0  0
   14.7465   -7.5436  -14.8359 C   0  0  0  0  0
   14.1593   -6.5010  -15.5505 C   0  0  0  0  0
   14.0086   -5.2494  -14.9565 C   0  0  0  0  0
   14.4440   -5.0395  -13.6472 C   0  0  0  0  0
   17.2532   -4.0110  -11.9034 N   0  0  0  0  0
   10.0513    2.9797   -5.2875 O   0  0  0  0  0
    7.7312    3.5609   -6.5589 H   0  0  0  0  0
    7.6908    2.1014   -7.5688 H   0  0  0  0  0
    8.9573    3.3297   -7.7866 H   0  0  0  0  0
    8.5249    1.6738   -5.2529 H   0  0  0  0  0
    9.3265    0.0616   -6.6432 H   0  0  0  0  0
   11.9542    1.9148   -9.2241 H   0  0  0  0  0
   12.2723    2.7942   -6.5041 H   0  0  0  0  0
   11.1304    3.7965   -7.4721 H   0  0  0  0  0
   14.3398    5.4675   -8.0969 H   0  0  0  0  0
   13.2959    6.9318   -6.6721 H   0  0  0  0  0
   11.0003    5.9142   -8.4065 H   0  0  0  0  0
   12.2285    7.0944   -8.8739 H   0  0  0  0  0
   11.0765    7.4744   -7.5803 H   0  0  0  0  0
   11.9388    4.6172   -4.0659 H   0  0  0  0  0
   14.0149    4.8737   -3.2185 H   0  0  0  0  0
   14.9356    6.7592   -5.4122 H   0  0  0  0  0
   15.1972    5.0188   -5.5106 H   0  0  0  0  0
   16.0952    6.6765   -3.0947 H   0  0  0  0  0
   17.0514    6.5519   -4.5606 H   0  0  0  0  0
   17.0973    4.0685   -4.3628 H   0  0  0  0  0
   16.2044    4.1340   -2.8696 H   0  0  0  0  0
   16.4705    4.4866   -0.9056 H   0  0  0  0  0
   17.7307    4.1869    0.1326 H   0  0  0  0  0
   20.1718    5.4478   -1.7473 H   0  0  0  0  0
   19.4937    5.8632   -0.2795 H   0  0  0  0  0
   12.2877    7.8145   -1.8889 H   0  0  0  0  0
   12.0505    6.3918   -0.2178 H   0  0  0  0  0
   12.4408    4.0047   -2.0692 H   0  0  0  0  0
   10.9490    4.9398   -1.9869 H   0  0  0  0  0
   10.7584    4.4011    0.4421 H   0  0  0  0  0
   12.2819    3.5110    0.3746 H   0  0  0  0  0
   11.2893    1.9791   -1.3653 H   0  0  0  0  0
    9.7584    2.8466   -1.2337 H   0  0  0  0  0
    9.6241    2.2201    1.2013 H   0  0  0  0  0
   11.1591    1.3510    1.0523 H   0  0  0  0  0
    8.6723    0.7544   -0.3940 H   0  0  0  0  0
    9.3119   -0.1004    0.8402 H   0  0  0  0  0
   15.6353    6.1450    0.5526 H   0  0  0  0  0
   15.0216    7.8926    1.7894 H   0  0  0  0  0
   12.6928    8.7026    0.0161 H   0  0  0  0  0
   14.3694    8.9073   -0.5117 H   0  0  0  0  0
   13.1045    9.9694    1.7848 H   0  0  0  0  0
   12.3773    5.7100    3.2785 H   0  0  0  0  0
   14.3244    4.7823    4.2532 H   0  0  0  0  0
   15.8329    7.3364    3.5976 H   0  0  0  0  0
   16.0786    5.7731    2.7779 H   0  0  0  0  0
   16.3779    5.9490    4.5098 H   0  0  0  0  0
   12.5174    6.7885    6.7295 H   0  0  0  0  0
   11.5320    4.8257    7.0049 H   0  0  0  0  0
   12.7275    3.5661    4.5118 H   0  0  0  0  0
   11.2345    4.5104    4.5337 H   0  0  0  0  0
   10.2676    2.9271    6.1901 H   0  0  0  0  0
   11.7589    1.9892    6.1841 H   0  0  0  0  0
   11.5036    1.5314    3.7581 H   0  0  0  0  0
   10.0593    2.5143    3.6750 H   0  0  0  0  0
    8.2395    2.7135    4.8018 H   0  0  0  0  0
    7.0241    1.7755    5.4382 H   0  0  0  0  0
    8.5269   -1.1635    5.1855 H   0  0  0  0  0
    7.0970   -0.4697    4.6818 H   0  0  0  0  0
   14.3715    3.4583    8.7983 H   0  0  0  0  0
   12.9152    3.8651   10.4023 H   0  0  0  0  0
   11.6046    6.0614    8.7265 H   0  0  0  0  0
   13.1824    6.2471    9.4822 H   0  0  0  0  0
   12.1822    5.7976   11.7132 H   0  0  0  0  0
   10.6040    5.5216   10.9764 H   0  0  0  0  0
   10.6123    7.8653   10.0820 H   0  0  0  0  0
   12.1744    8.1462   10.8559 H   0  0  0  0  0
   11.1455    7.6679   13.1001 H   0  0  0  0  0
    9.5864    7.3791   12.3262 H   0  0  0  0  0
   11.0883    9.9031   12.2023 H   0  0  0  0  0
    9.6386    9.6301   11.5133 H   0  0  0  0  0
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    9.5004   -1.9319   -6.9974 H   0  0  0  0  0
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M  END

>  <Chemical Name>
nociceptin(1-13)NH2

>  <PubChem CID>
6324645

>  <Formula>
C61H100N22O15

>  <Molecular Weight>
1381.610000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-7.0

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C61H100N22O15/c1-34(75-47(87)32-74-59(98)49(36(3)85)83-57(96)44(29-38-18-8-5-9-19-38)77-48(88)31-72-46(86)30-73-53(92)39(64)28-37-16-6-4-7-17-37)51(90)79-43(23-15-27-71-61(68)69)55(94)81-41(21-11-13-25-63)56(95)82-45(33-84)58(97)76-35(2)52(91)80-42(22-14-26-70-60(66)67)54(93)78-40(50(65)89)20-10-12-24-62/h4-9,16-19,34-36,39-45,49,84-85H,10-15,20-33,62-64H2,1-3H3,(H2,65,89)(H,72,86)(H,73,92)(H,74,98)(H,75,87)(H,76,97)(H,77,88)(H,78,93)(H,79,90)(H,80,91)(H,81,94)(H,82,95)(H,83,96)(H4,66,67,70)(H4,68,69,71)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1

>  <InChI Key>
RHMALYOXPBRJBG-CGUXNFSNSA-N

