
 Nociceptin(1-12)-NH2

177178  0  0  0  0  0  0  0  0999 V2000
    8.9445    1.3613   -6.2937 C   0  0  0  0  0
   10.2631    1.0260   -5.6092 C   0  0  0  0  0
   11.3800    0.5450   -6.5661 C   0  0  0  0  0
   11.4612    1.2453   -7.9372 C   0  0  0  0  0
   11.2385    0.5776   -8.9561 O   0  0  0  0  0
   11.8307    2.5437   -8.0836 N   0  0  0  0  0
   11.8064    3.5889   -7.0810 C   0  0  0  0  0
   12.3967    4.9059   -7.5811 C   0  0  0  0  0
   13.0908    4.9711   -8.5961 O   0  0  0  0  0
   12.2251    6.0349   -6.8249 N   0  0  0  0  0
   11.0785    6.3890   -5.9786 C   0  0  0  0  0
    9.8104    6.5531   -6.8179 C   0  0  0  0  0
   10.8417    5.4356   -4.7907 C   0  0  0  0  0
    9.8898    4.6438   -4.7792 O   0  0  0  0  0
   11.6816    5.3797   -3.7268 N   0  0  0  0  0
   12.7971    6.2261   -3.2817 C   0  0  0  0  0
   14.0151    6.1787   -4.2128 C   0  0  0  0  0
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   17.1200    5.8069   -2.0161 N   0  0  0  0  0
   17.1863    6.2155   -0.8073 C   0  0  0  0  0
   16.2168    6.4127    0.1103 N   0  0  0  0  0
   18.3956    6.5710   -0.3189 N   0  0  0  0  0
   12.3042    7.6625   -3.0017 C   0  0  0  0  0
   12.4423    8.5686   -3.8295 O   0  0  0  0  0
   11.6017    7.9827   -1.8807 N   0  0  0  0  0
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   10.6356    5.9157   -0.8112 C   0  0  0  0  0
    9.7863    5.5309    0.4060 C   0  0  0  0  0
    9.0180    4.2312    0.1529 C   0  0  0  0  0
    8.0969    3.8951    1.3242 C   0  0  0  0  0
    7.3483    2.6772    1.0390 N   0  0  0  0  0
   12.6632    7.1743    0.1600 C   0  0  0  0  0
   13.4401    6.2254    0.0024 O   0  0  0  0  0
   13.1061    8.2044    0.9386 N   0  0  0  0  0
   12.3747    9.2933    1.6165 C   0  0  0  0  0
   11.6291   10.2654    0.6950 C   0  0  0  0  0
   11.4946   11.5359    1.3331 O   0  0  0  0  0
   11.4419    8.6242    2.6345 C   0  0  0  0  0
   10.3566    8.1443    2.2877 O   0  0  0  0  0
   11.8330    8.3621    3.9097 N   0  0  0  0  0
   12.9611    8.8244    4.7214 C   0  0  0  0  0
   14.3193    8.3612    4.2037 C   0  0  0  0  0
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   13.6183   11.1203    4.3019 O   0  0  0  0  0
   12.0277   10.9086    5.8297 N   0  0  0  0  0
   11.1073   10.3172    6.8114 C   0  0  0  0  0
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    6.5262    8.5321    7.5068 N   0  0  0  0  0
    5.5958    9.4054    7.5109 C   0  0  0  0  0
    5.4023   10.4879    6.7268 N   0  0  0  0  0
    4.6109    9.3251    8.4310 N   0  0  0  0  0
   11.9086    9.5810    7.9044 C   0  0  0  0  0
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M  END

>  <Chemical Name>
Nociceptin(1-12)-NH2

>  <PubChem CID>
10606379

>  <Formula>
C55H88N20O14

>  <Molecular Weight>
1253.435000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-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]hexanamide

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <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)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)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/C55H88N20O14/c1-30(68-42(79)28-67-53(89)44(32(3)77)75-51(87)39(25-34-16-8-5-9-17-34)70-43(80)27-65-41(78)26-66-48(84)35(57)24-33-14-6-4-7-15-33)46(82)72-38(20-13-23-64-55(61)62)49(85)73-37(18-10-11-21-56)50(86)74-40(29-76)52(88)69-31(2)47(83)71-36(45(58)81)19-12-22-63-54(59)60/h4-9,14-17,30-32,35-40,44,76-77H,10-13,18-29,56-57H2,1-3H3,(H2,58,81)(H,65,78)(H,66,84)(H,67,89)(H,68,79)(H,69,88)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,86)(H,75,87)(H4,59,60,63)(H4,61,62,64)/t30-,31-,32+,35-,36-,37-,38-,39-,40-,44-/m0/s1

>  <InChI Key>
PVVXPGSTAMPUEH-JVSWRDKWSA-N

