
 Phenypressin

139142  0  0  0  0  0  0  0  0999 V2000
    3.8019    2.5349    5.9846 C   0  0  0  0  0
    2.9531    3.8061    5.9955 C   0  0  0  0  0
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    7.2376    0.2066    2.2719 S   0  0  0  0  0
    8.4963   -0.1334    0.9746 C   0  0  0  0  0
    9.9858   -0.0021    1.3627 C   0  0  0  0  0
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    9.6816    1.9611    2.8065 O   0  0  0  0  0
   11.4111    2.0124    1.3629 N   0  0  0  0  0
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   14.0933    5.3935   10.9421 O   0  0  0  0  0
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    2.2614   10.2551    1.5101 C   0  0  0  0  0
    3.4919   10.8508    1.0090 N   0  0  0  0  0
    3.4518   11.9742    0.4039 C   0  0  0  0  0
    2.4105   12.7866    0.1209 N   0  0  0  0  0
    4.5961   12.5265   -0.0527 N   0  0  0  0  0
    1.5048    5.9354    0.7254 C   0  0  0  0  0
    0.7066    6.2092   -0.1685 O   0  0  0  0  0
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    2.1526    2.9803   -0.7301 C   0  0  0  0  0
    2.2075    2.2435   -1.7116 O   0  0  0  0  0
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    4.6279    2.6423    6.6978 H   0  0  0  0  0
    3.2299    1.6457    6.2642 H   0  0  0  0  0
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   10.5647    2.4079    8.0523 H   0  0  0  0  0
   12.8136    4.2483    7.8423 H   0  0  0  0  0
    9.8906    3.9830    6.3123 H   0  0  0  0  0
    9.0409    6.6064    5.8572 H   0  0  0  0  0
    7.8790    5.5378    3.0476 H   0  0  0  0  0
   10.6975    5.4383    3.5384 H   0  0  0  0  0
    9.5769    6.7655    3.3491 H   0  0  0  0  0
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   11.7861    3.4946   10.0169 H   0  0  0  0  0
   10.2758    4.2775    9.5861 H   0  0  0  0  0
   11.5383    5.5784   11.2433 H   0  0  0  0  0
   11.2978    6.5122    9.7920 H   0  0  0  0  0
   13.0927    7.0066    8.3970 H   0  0  0  0  0
   14.7242    6.7727    8.9748 H   0  0  0  0  0
   14.6409    2.1898    4.6074 H   0  0  0  0  0
   13.6512    0.8214    5.0470 H   0  0  0  0  0
   15.2793    3.8274    6.7155 H   0  0  0  0  0
   16.4494    3.6613    8.8821 H   0  0  0  0  0
   16.5835    1.4908   10.0659 H   0  0  0  0  0
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    2.5016   13.2163   -0.7927 H   0  0  0  0  0
    5.3918   12.0090    0.3082 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Phenypressin

>  <PubChem CID>
56658409

>  <Formula>
C46H65N15O11S2

>  <Molecular Weight>
1068.240000

>  <IUPAC Name>
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H65N15O11S2/c47-27-23-73-74-24-33(45(72)61-18-8-14-34(61)44(71)56-28(13-7-17-53-46(51)52)39(66)54-22-37(50)64)60-43(70)32(21-36(49)63)59-40(67)29(15-16-35(48)62)55-41(68)31(20-26-11-5-2-6-12-26)58-42(69)30(57-38(27)65)19-25-9-3-1-4-10-25/h1-6,9-12,27-34H,7-8,13-24,47H2,(H2,48,62)(H2,49,63)(H2,50,64)(H,54,66)(H,55,68)(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,70)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

>  <InChI Key>
ANZXJGXSHMINOI-LGYYRGKSSA-N

