
 Neuropeptide NPVF

141143  0  0  0  0  0  0  0  0999 V2000
    5.7622    3.5673   -4.2269 C   0  0  0  0  0
    5.4824    2.3089   -3.3935 C   0  0  0  0  0
    6.2254    2.4241   -2.0637 C   0  0  0  0  0
    3.9576    2.1359   -3.2422 C   0  0  0  0  0
    3.4704    0.8202   -2.6018 C   0  0  0  0  0
    3.7209    0.7784   -1.0811 C   0  0  0  0  0
    3.5539    1.8096   -0.4168 O   0  0  0  0  0
    3.9383   -0.4309   -0.4572 N   0  0  0  0  0
    3.9378   -0.4959    0.9954 C   0  0  0  0  0
    3.6068   -1.9438    1.3398 C   0  0  0  0  0
    3.1190   -2.5424    0.0234 C   0  0  0  0  0
    3.9381   -1.7861   -1.0219 C   0  0  0  0  0
    5.3563   -2.4004   -1.1956 C   0  0  0  0  0
    6.3924   -1.7441   -1.1241 O   0  0  0  0  0
    5.3471   -3.7441   -1.5071 N   0  0  0  0  0
    6.5567   -4.5617   -1.6455 C   0  0  0  0  0
    7.1462   -4.9024   -0.2681 C   0  0  0  0  0
    8.3976   -5.7747   -0.3664 C   0  0  0  0  0
    8.9619   -6.0588    1.0055 C   0  0  0  0  0
    8.6818   -7.0569    1.6582 O   0  0  0  0  0
    9.8023   -5.1073    1.4997 N   0  0  0  0  0
    6.0851   -5.8367   -2.3737 C   0  0  0  0  0
    5.3948   -6.6801   -1.7921 O   0  0  0  0  0
    6.2910   -6.0263   -3.7061 N   0  0  0  0  0
    6.8812   -5.1454   -4.7160 C   0  0  0  0  0
    6.1043   -3.8417   -4.9095 C   0  0  0  0  0
    6.5440   -3.1019   -6.1756 C   0  0  0  0  0
    5.7727   -1.7956   -6.3641 C   0  0  0  0  0
    6.3680   -1.1016   -7.4996 N   0  0  0  0  0
    6.2260    0.1613   -7.6158 C   0  0  0  0  0
    5.5549    1.0424   -6.8447 N   0  0  0  0  0
    6.8028    0.8113   -8.6483 N   0  0  0  0  0
    8.3863   -4.9880   -4.4070 C   0  0  0  0  0
    8.8983   -3.9591   -3.9760 O   0  0  0  0  0
    9.1122   -6.1454   -4.6026 N   0  0  0  0  0
   10.5625   -6.1870   -4.3911 C   0  0  0  0  0
   11.0571   -7.6382   -4.4550 C   0  0  0  0  0
   12.5320   -7.7885   -4.1764 C   0  0  0  0  0
   13.0057   -7.9172   -2.8654 C   0  0  0  0  0
   14.3747   -8.0440   -2.6218 C   0  0  0  0  0
   15.2796   -8.0364   -3.6818 C   0  0  0  0  0
   14.8181   -7.9037   -4.9889 C   0  0  0  0  0
   13.4512   -7.7828   -5.2354 C   0  0  0  0  0
   11.2068   -5.3325   -5.4997 C   0  0  0  0  0
   11.3301   -5.6957   -6.6659 O   0  0  0  0  0
   11.5017   -4.0473   -5.1286 N   0  0  0  0  0
    1.9960    0.7991   -2.7266 N   0  0  0  0  0
    1.2823   -0.3012   -3.1328 C   0  0  0  0  0
    1.8172   -1.3224   -3.5582 O   0  0  0  0  0
   -0.2516   -0.1347   -3.1202 C   0  0  0  0  0
   -0.6393    0.6511   -4.3770 C   0  0  0  0  0
   -2.1234    0.8406   -4.5581 C   0  0  0  0  0
   -2.8190    0.0749   -5.2119 O   0  0  0  0  0
   -2.6617    1.9469   -3.9666 N   0  0  0  0  0
   -0.8022   -1.4843   -3.0978 N   0  0  0  0  0
   -2.0784   -1.7733   -2.6777 C   0  0  0  0  0
   -2.8127   -0.9274   -2.1710 O   0  0  0  0  0
   -2.5769   -3.1881   -3.0265 C   0  0  0  0  0
   -2.7225   -3.3550   -4.5492 C   0  0  0  0  0
   -2.1623   -4.7423   -4.8418 C   0  0  0  0  0
   -1.0756   -4.9060   -3.7975 C   0  0  0  0  0
   -1.6324   -4.2439   -2.6320 N   0  0  0  0  0
   -1.4994   -4.8168   -1.3823 C   0  0  0  0  0
   -0.7513   -5.7854   -1.2005 O   0  0  0  0  0
   -2.3276   -4.2489   -0.1906 C   0  0  0  0  0
   -3.5298   -5.1844    0.1338 C   0  0  0  0  0
   -4.2948   -4.7423    1.3899 C   0  0  0  0  0
   -4.5363   -5.2708   -1.0212 C   0  0  0  0  0
   -1.3877   -4.1301    0.9499 N   0  0  0  0  0
    5.2652    3.5153   -5.2009 H   0  0  0  0  0
    6.8357    3.6866   -4.4077 H   0  0  0  0  0
    5.4027    4.4681   -3.7168 H   0  0  0  0  0
    5.8860    1.4452   -3.9338 H   0  0  0  0  0
    5.7820    3.1957   -1.4253 H   0  0  0  0  0
    7.2756    2.6906   -2.2266 H   0  0  0  0  0
    6.2212    1.4751   -1.5216 H   0  0  0  0  0
    3.5147    2.1937   -4.2474 H   0  0  0  0  0
    3.5490    2.9975   -2.6957 H   0  0  0  0  0
    3.9164   -0.0348   -3.1156 H   0  0  0  0  0
    3.1976    0.1960    1.4107 H   0  0  0  0  0
    4.9309   -0.2122    1.3615 H   0  0  0  0  0
    4.5053   -2.4653    1.6873 H   0  0  0  0  0
    2.8511   -2.0159    2.1280 H   0  0  0  0  0
    3.2246   -3.6291    0.0117 H   0  0  0  0  0
    2.0542   -2.3098   -0.1132 H   0  0  0  0  0
    3.4692   -1.8182   -1.9998 H   0  0  0  0  0
    4.4664   -4.2481   -1.5286 H   0  0  0  0  0
    7.2884   -3.9961   -2.2158 H   0  0  0  0  0
    6.3966   -5.4101    0.3536 H   0  0  0  0  0
    7.3918   -3.9745    0.2649 H   0  0  0  0  0
    9.1656   -5.2846   -0.9764 H   0  0  0  0  0
    8.1805   -6.7389   -0.8407 H   0  0  0  0  0
   10.0128   -4.2454    1.0157 H   0  0  0  0  0
   10.1798   -5.2506    2.4273 H   0  0  0  0  0
    5.8423   -6.8742   -4.0360 H   0  0  0  0  0
    6.8115   -5.7129   -5.6545 H   0  0  0  0  0
    6.2291   -3.1753   -4.0524 H   0  0  0  0  0
    5.0322   -4.0669   -4.9838 H   0  0  0  0  0
    6.4025   -3.7415   -7.0557 H   0  0  0  0  0
    7.6163   -2.8786   -6.1204 H   0  0  0  0  0
    5.8416   -1.2108   -5.4409 H   0  0  0  0  0
    4.7170   -2.0089   -6.5654 H   0  0  0  0  0
    5.2584    0.6753   -5.9526 H   0  0  0  0  0
    6.0758    1.9047   -6.7270 H   0  0  0  0  0
    7.1623    0.1417   -9.3216 H   0  0  0  0  0
    6.1757    1.4704   -9.0916 H   0  0  0  0  0
    8.6965   -6.8840   -5.1576 H   0  0  0  0  0
   10.7791   -5.7440   -3.4111 H   0  0  0  0  0
   10.8279   -8.0794   -5.4344 H   0  0  0  0  0
   10.4981   -8.2479   -3.7319 H   0  0  0  0  0
   12.3154   -7.9276   -2.0249 H   0  0  0  0  0
   14.7363   -8.1504   -1.6022 H   0  0  0  0  0
   16.3450   -8.1337   -3.4907 H   0  0  0  0  0
   15.5197   -7.8922   -5.8192 H   0  0  0  0  0
   13.1085   -7.6757   -6.2637 H   0  0  0  0  0
   10.9057   -3.6273   -4.4160 H   0  0  0  0  0
   11.7741   -3.4285   -5.8808 H   0  0  0  0  0
    1.5136    1.5174   -2.1957 H   0  0  0  0  0
   -0.5688    0.3882   -2.2090 H   0  0  0  0  0
   -0.2671    0.1455   -5.2773 H   0  0  0  0  0
   -0.1611    1.6393   -4.3686 H   0  0  0  0  0
   -2.1516    2.5842   -3.3763 H   0  0  0  0  0
   -3.6679    2.0520   -4.0269 H   0  0  0  0  0
   -0.2042   -2.2403   -3.4194 H   0  0  0  0  0
   -3.5344   -3.3451   -2.5313 H   0  0  0  0  0
   -2.1534   -2.6035   -5.1069 H   0  0  0  0  0
   -3.7675   -3.2696   -4.8642 H   0  0  0  0  0
   -2.9444   -5.4958   -4.6875 H   0  0  0  0  0
   -1.7857   -4.8433   -5.8634 H   0  0  0  0  0
   -0.8284   -5.9552   -3.6152 H   0  0  0  0  0
   -0.1639   -4.3720   -4.0865 H   0  0  0  0  0
   -2.6855   -3.2412   -0.4096 H   0  0  0  0  0
   -3.1537   -6.2015    0.3072 H   0  0  0  0  0
   -4.5294   -3.6728    1.3540 H   0  0  0  0  0
   -3.7178   -4.9398    2.2982 H   0  0  0  0  0
   -5.2390   -5.2892    1.4904 H   0  0  0  0  0
   -5.0076   -4.2998   -1.2079 H   0  0  0  0  0
   -5.3377   -5.9797   -0.7848 H   0  0  0  0  0
   -4.0672   -5.6198   -1.9452 H   0  0  0  0  0
   -1.8947   -3.9902    1.8183 H   0  0  0  0  0
   -0.9068   -5.0313    1.0396 H   0  0  0  0  0
  1  2  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  1 72  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 73  1  0  0  0
  3 74  1  0  0  0
  3 75  1  0  0  0
  3 76  1  0  0  0
  4  5  1  0  0  0
  4 77  1  0  0  0
  4 78  1  0  0  0
  5 47  1  0  0  0
  5  6  1  0  0  0
  5 79  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 80  1  0  0  0
  9 81  1  0  0  0
 10 11  1  0  0  0
 10 82  1  0  0  0
 10 83  1  0  0  0
 11 12  1  0  0  0
 11 84  1  0  0  0
 11 85  1  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 87  1  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 16 88  1  0  0  0
 17 18  1  0  0  0
 17 89  1  0  0  0
 17 90  1  0  0  0
 18 19  1  0  0  0
 18 91  1  0  0  0
 18 92  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 93  1  0  0  0
 21 94  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 95  1  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 96  1  0  0  0
 26 27  1  0  0  0
 26 97  1  0  0  0
 26 98  1  0  0  0
 27 28  1  0  0  0
 27 99  1  0  0  0
 27100  1  0  0  0
 28 29  1  0  0  0
 28101  1  0  0  0
 28102  1  0  0  0
 29 30  2  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31103  1  0  0  0
 31104  1  0  0  0
 32105  1  0  0  0
 32106  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35107  1  0  0  0
 36 44  1  0  0  0
 36 37  1  0  0  0
 36108  1  0  0  0
 37 38  1  0  0  0
 37109  1  0  0  0
 37110  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39111  1  0  0  0
 40 41  2  0  0  0
 40112  1  0  0  0
 41 42  1  0  0  0
 41113  1  0  0  0
 42 43  2  0  0  0
 42114  1  0  0  0
 43115  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46116  1  0  0  0
 46117  1  0  0  0
 47 48  1  0  0  0
 47118  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 55  1  0  0  0
 50 51  1  0  0  0
 50119  1  0  0  0
 51 52  1  0  0  0
 51120  1  0  0  0
 51121  1  0  0  0
 52 54  1  0  0  0
 52 53  2  0  0  0
 54122  1  0  0  0
 54123  1  0  0  0
 55 56  1  0  0  0
 55124  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 62  1  0  0  0
 58 59  1  0  0  0
 58125  1  0  0  0
 59 60  1  0  0  0
 59126  1  0  0  0
 59127  1  0  0  0
 60 61  1  0  0  0
 60128  1  0  0  0
 60129  1  0  0  0
 61 62  1  0  0  0
 61130  1  0  0  0
 61131  1  0  0  0
 62 63  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 65 69  1  0  0  0
 65 66  1  0  0  0
 65132  1  0  0  0
 66 68  1  0  0  0
 66 67  1  0  0  0
 66133  1  0  0  0
 67134  1  0  0  0
 67135  1  0  0  0
 67136  1  0  0  0
 68137  1  0  0  0
 68138  1  0  0  0
 68139  1  0  0  0
 69140  1  0  0  0
 69141  1  0  0  0
M  END

>  <Chemical Name>
Neuropeptide NPVF

>  <PubChem CID>
71451611

>  <Formula>
C45H72N14O10

>  <Molecular Weight>
969.159000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N

>  <InChI Std. ID>
InChI=1S/C45H72N14O10/c1-24(2)21-31(57-40(65)30(23-35(47)61)56-42(67)33-15-10-20-59(33)44(69)36(48)25(3)4)43(68)58-19-9-14-32(58)41(66)54-28(16-17-34(46)60)39(64)53-27(13-8-18-52-45(50)51)38(63)55-29(37(49)62)22-26-11-6-5-7-12-26/h5-7,11-12,24-25,27-33,36H,8-10,13-23,48H2,1-4H3,(H2,46,60)(H2,47,61)(H2,49,62)(H,53,64)(H,54,66)(H,55,63)(H,56,67)(H,57,65)(H4,50,51,52)/t27-,28-,29-,30-,31-,32-,33-,36-/m0/s1

>  <InChI Key>
JFZCLMZUABKABL-GVCDGELBSA-N

