
 [(pF)Phe4]nociceptin(1-13)NH2

198199  0  0  0  0  0  0  0  0999 V2000
    7.4634    0.3286   -6.7207 C   0  0  0  0  0
    8.7503    0.5278   -5.9293 C   0  0  0  0  0
   10.0109    0.0738   -6.7099 C   0  0  0  0  0
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    9.8901   -0.3077   -9.0729 O   0  0  0  0  0
   10.4009    1.7929   -8.5571 N   0  0  0  0  0
   10.7914    2.9269   -7.7405 C   0  0  0  0  0
   12.3013    3.0389   -7.5472 C   0  0  0  0  0
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   12.8042    3.8930   -6.6113 N   0  0  0  0  0
   12.1760    4.6366   -5.5088 C   0  0  0  0  0
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   11.1969    2.6690   -4.4823 O   0  0  0  0  0
   12.3930    3.9047   -3.0864 N   0  0  0  0  0
   13.3553    4.8812   -2.5484 C   0  0  0  0  0
   14.7067    4.8890   -3.2784 C   0  0  0  0  0
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   18.2210    5.8252   -2.1613 N   0  0  0  0  0
   18.8497    4.9130   -1.5251 C   0  0  0  0  0
   18.7046    3.5701   -1.5391 N   0  0  0  0  0
   19.8229    5.2548   -0.6537 N   0  0  0  0  0
   12.7177    6.2810   -2.4827 C   0  0  0  0  0
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   11.2619    4.9206    0.0807 C   0  0  0  0  0
   10.7188    4.6504    1.4905 C   0  0  0  0  0
    9.8607    3.3833    1.5223 C   0  0  0  0  0
    9.3242    3.1123    2.9272 C   0  0  0  0  0
    8.5025    1.9083    2.9278 N   0  0  0  0  0
   13.4499    6.1450    0.6926 C   0  0  0  0  0
   14.0982    5.0947    0.6856 O   0  0  0  0  0
   14.0591    7.2411    1.2307 N   0  0  0  0  0
   13.5179    8.5542    1.6316 C   0  0  0  0  0
   12.9243    9.3717    0.4775 C   0  0  0  0  0
   13.1015   10.7665    0.7223 O   0  0  0  0  0
   12.5210    8.2857    2.7672 C   0  0  0  0  0
   11.3149    8.1258    2.5518 O   0  0  0  0  0
   12.9396    7.9931    4.0329 N   0  0  0  0  0
   14.0997    8.4706    4.7986 C   0  0  0  0  0
   15.4561    8.0317    4.2599 C   0  0  0  0  0
   13.9772    9.9941    4.9813 C   0  0  0  0  0
   14.6141   10.7716    4.2638 O   0  0  0  0  0
   13.0758   10.5523    5.8430 N   0  0  0  0  0
   12.4068   10.0396    7.0542 C   0  0  0  0  0
   11.5769    8.7704    6.8560 C   0  0  0  0  0
   10.5811    8.5215    7.9926 C   0  0  0  0  0
    9.7698    7.2553    7.7175 C   0  0  0  0  0
    8.8606    6.9865    8.8237 N   0  0  0  0  0
    7.6982    7.5145    8.8387 C   0  0  0  0  0
    7.1067    8.3678    7.9748 N   0  0  0  0  0
    6.8567    7.2445    9.8592 N   0  0  0  0  0
   13.4869    9.8943    8.1414 C   0  0  0  0  0
   14.2995    8.9650    8.1111 O   0  0  0  0  0
   13.6602   10.8428    9.1058 N   0  0  0  0  0
   12.8943   12.0524    9.4376 C   0  0  0  0  0
   12.8400   13.1039    8.3220 C   0  0  0  0  0
   12.3999   14.4756    8.8533 C   0  0  0  0  0
   12.2632   15.4958    7.7208 C   0  0  0  0  0
   11.7599   16.8391    8.2475 C   0  0  0  0  0
   11.6200   17.7897    7.1525 N   0  0  0  0  0
   11.5145   11.6409    9.9861 C   0  0  0  0  0
   10.4512   11.8912    9.4306 O   0  0  0  0  0
   11.5407   10.9512   11.1659 N   0  0  0  0  0
   11.2590    0.3144   -5.9850 N   0  0  0  0  0
   12.4513   -0.3393   -6.0382 C   0  0  0  0  0
   13.3454    0.0640   -5.2835 O   0  0  0  0  0
   12.7387   -1.5293   -6.9864 C   0  0  0  0  0
   11.8618   -2.7621   -6.7103 C   0  0  0  0  0
   12.4480   -4.0438   -7.2651 C   0  0  0  0  0
   13.3534   -4.8014   -6.5079 C   0  0  0  0  0
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   13.5161   -6.4052   -8.2983 C   0  0  0  0  0
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   14.0204   -7.5452   -8.7884 F   0  0  0  0  0
   12.7321   -1.1352   -8.3967 N   0  0  0  0  0
   13.7787   -0.6492   -9.1340 C   0  0  0  0  0
   13.7056   -0.6645  -10.3655 O   0  0  0  0  0
   15.0467   -0.1605   -8.4283 C   0  0  0  0  0
   15.9443   -1.2457   -8.0673 N   0  0  0  0  0
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   17.6521   -2.6578   -8.2455 O   0  0  0  0  0
   17.2551   -1.2674  -10.1984 C   0  0  0  0  0
   18.5058   -1.8467  -10.6671 N   0  0  0  0  0
   18.8714   -2.3614  -11.8693 C   0  0  0  0  0
   20.0107   -2.8331  -11.9631 O   0  0  0  0  0
   17.9025   -2.4381  -13.0615 C   0  0  0  0  0
   16.8762   -3.5627  -12.8345 C   0  0  0  0  0
   16.1515   -3.9656  -14.0975 C   0  0  0  0  0
   16.7027   -4.9334  -14.9484 C   0  0  0  0  0
   16.0437   -5.2994  -16.1225 C   0  0  0  0  0
   14.8333   -4.6971  -16.4599 C   0  0  0  0  0
   14.2787   -3.7311  -15.6221 C   0  0  0  0  0
   14.9327   -3.3674  -14.4442 C   0  0  0  0  0
   17.3108   -1.1145  -13.3742 N   0  0  0  0  0
    8.7774    1.8805   -5.4821 O   0  0  0  0  0
    6.5950    0.5558   -6.0922 H   0  0  0  0  0
    7.3693   -0.7002   -7.0807 H   0  0  0  0  0
    7.4118    1.0124   -7.5746 H   0  0  0  0  0
    8.6832   -0.0842   -5.0205 H   0  0  0  0  0
    9.9041   -1.0090   -6.7687 H   0  0  0  0  0
   10.5515    1.8808   -9.5556 H   0  0  0  0  0
   10.3053    2.8557   -6.7822 H   0  0  0  0  0
   10.4457    3.8252   -8.2603 H   0  0  0  0  0
   13.8147    3.8289   -6.5699 H   0  0  0  0  0
   12.9417    5.3550   -5.2320 H   0  0  0  0  0
   10.0441    4.8202   -5.9915 H   0  0  0  0  0
   11.0874    6.0088   -6.7970 H   0  0  0  0  0
   10.6923    6.1516   -5.0754 H   0  0  0  0  0
   12.1431    3.1569   -2.4489 H   0  0  0  0  0
   13.5419    4.5227   -1.5390 H   0  0  0  0  0
   14.6864    5.5399   -4.1576 H   0  0  0  0  0
   14.9456    3.8781   -3.6311 H   0  0  0  0  0
   15.9246    4.6778   -1.5081 H   0  0  0  0  0
   15.5838    6.3509   -1.9327 H   0  0  0  0  0
   17.0990    6.2492   -3.8577 H   0  0  0  0  0
   17.3847    4.5389   -3.6426 H   0  0  0  0  0
   18.1586    3.2030   -2.3061 H   0  0  0  0  0
   19.5913    3.0854   -1.4605 H   0  0  0  0  0
   19.8230    6.2608   -0.5168 H   0  0  0  0  0
   19.7322    4.7715    0.2313 H   0  0  0  0  0
   11.7175    7.6601   -1.5060 H   0  0  0  0  0
   11.4649    6.9775    0.5454 H   0  0  0  0  0
   11.8706    4.0651   -0.2260 H   0  0  0  0  0
   10.4182    4.9777   -0.6189 H   0  0  0  0  0
   10.1148    5.5033    1.8230 H   0  0  0  0  0
   11.5517    4.5485    2.1963 H   0  0  0  0  0
   10.4579    2.5281    1.1816 H   0  0  0  0  0
    9.0245    3.4933    0.8201 H   0  0  0  0  0
    8.7260    3.9608    3.2772 H   0  0  0  0  0
   10.1554    2.9784    3.6276 H   0  0  0  0  0
    7.6925    2.0428    2.3238 H   0  0  0  0  0
    8.1339    1.7513    3.8655 H   0  0  0  0  0
   14.9712    7.0098    1.6068 H   0  0  0  0  0
   14.3560    9.1270    2.0288 H   0  0  0  0  0
   11.8559    9.1972    0.3304 H   0  0  0  0  0
   13.4523    9.1471   -0.4553 H   0  0  0  0  0
   12.8160   11.2439   -0.0764 H   0  0  0  0  0
   12.1408    7.7327    4.5924 H   0  0  0  0  0
   14.0170    7.9985    5.7785 H   0  0  0  0  0
   15.7804    8.5879    3.3789 H   0  0  0  0  0
   15.4548    6.9648    4.0143 H   0  0  0  0  0
   16.2271    8.2004    5.0208 H   0  0  0  0  0
   13.1372   11.5627    5.7850 H   0  0  0  0  0
   11.7026   10.8221    7.3318 H   0  0  0  0  0
   12.2137    7.8856    6.7815 H   0  0  0  0  0
   11.0079    8.8622    5.9233 H   0  0  0  0  0
    9.9082    9.3809    8.0922 H   0  0  0  0  0
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   10.4492    6.3991    7.6291 H   0  0  0  0  0
    9.2480    7.3172    6.7554 H   0  0  0  0  0
    7.5679    8.4741    7.0826 H   0  0  0  0  0
    6.1174    8.1867    7.8606 H   0  0  0  0  0
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M  END

>  <Chemical Name>
[(pF)Phe4]nociceptin(1-13)NH2

>  <PubChem CID>
10260917

>  <Formula>
C61H99FN22O15

>  <Molecular Weight>
1399.600000

>  <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-(4-fluorophenyl)propanoyl]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>
-6.9

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
21

>  <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=C(C=C1)F)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=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C61H99FN22O15/c1-33(76-47(88)31-75-59(99)49(35(3)86)84-57(97)44(28-37-19-21-38(62)22-20-37)78-48(89)30-73-46(87)29-74-53(93)39(65)27-36-13-5-4-6-14-36)51(91)80-43(18-12-26-72-61(69)70)55(95)82-41(16-8-10-24-64)56(96)83-45(32-85)58(98)77-34(2)52(92)81-42(17-11-25-71-60(67)68)54(94)79-40(50(66)90)15-7-9-23-63/h4-6,13-14,19-22,33-35,39-45,49,85-86H,7-12,15-18,23-32,63-65H2,1-3H3,(H2,66,90)(H,73,87)(H,74,93)(H,75,99)(H,76,88)(H,77,98)(H,78,89)(H,79,94)(H,80,91)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H4,67,68,71)(H4,69,70,72)/t33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1

>  <InChI Key>
OGKNRWXOEHEYOV-QHYQKCGXSA-N

