
 d[D-3-Pal2]AVP

136139  0  0  0  0  0  0  0  0999 V2000
    8.2858   -4.4650   -5.1928 C   0  0  0  0  0
    6.9351   -5.0816   -5.5379 C   0  0  0  0  0
    5.9813   -4.4412   -4.5198 C   0  0  0  0  0
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    6.2511   -4.0531   -2.0999 C   0  0  0  0  0
    5.0362   -3.8410   -2.0107 O   0  0  0  0  0
    7.1278   -4.0700   -0.8129 C   0  0  0  0  0
    7.6844   -2.6631   -0.5299 C   0  0  0  0  0
    7.1634   -2.1102    1.1481 S   0  0  0  0  0
    8.1964   -0.3564    1.4245 S   0  0  0  0  0
    9.7707   -0.9435    2.1340 C   0  0  0  0  0
   10.5624    0.2451    2.6669 C   0  0  0  0  0
   11.9477   -0.2129    3.0530 C   0  0  0  0  0
   12.2213   -0.6118    4.1789 O   0  0  0  0  0
   12.8493   -0.2071    2.0156 N   0  0  0  0  0
   14.2148   -0.7170    2.1740 C   0  0  0  0  0
   14.6645   -1.4798    0.9130 C   0  0  0  0  0
   15.8381   -1.7389    0.6652 O   0  0  0  0  0
   13.6042   -1.9954    0.1902 N   0  0  0  0  0
   13.7998   -3.1042   -0.7422 C   0  0  0  0  0
   13.4469   -4.3444    0.0937 C   0  0  0  0  0
   12.6971   -4.2876    1.0714 O   0  0  0  0  0
   13.9405   -5.5347   -0.3603 N   0  0  0  0  0
   13.7086   -6.7900    0.3479 C   0  0  0  0  0
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   11.2586   -6.6004    0.2748 N   0  0  0  0  0
    9.9501   -6.6995   -0.3735 C   0  0  0  0  0
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    9.4426   -4.6683    0.8955 O   0  0  0  0  0
    8.1229   -5.1452   -0.9143 N   0  0  0  0  0
    9.1919   -7.9529    0.0672 C   0  0  0  0  0
    8.0148   -8.2487   -0.8357 C   0  0  0  0  0
    7.7292   -7.5997   -1.8356 O   0  0  0  0  0
    7.2351   -9.2908   -0.4364 N   0  0  0  0  0
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   16.1973   -7.3053    0.6971 C   0  0  0  0  0
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   16.4473   -5.8094   -1.2000 O   0  0  0  0  0
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   13.6138    0.3598   -4.5049 C   0  0  0  0  0
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   12.7783   -0.5584   -2.4374 C   0  0  0  0  0
   15.2250    0.3445    2.6268 C   0  0  0  0  0
   15.3015    1.5719    1.7549 C   0  0  0  0  0
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   16.2821    2.7178   -0.1420 N   0  0  0  0  0
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    4.0540   -2.9230   -4.7179 N   0  0  0  0  0
    3.2350   -1.8676   -5.3143 C   0  0  0  0  0
    2.4404   -2.4336   -6.5107 C   0  0  0  0  0
    1.5884   -1.3930   -7.2464 C   0  0  0  0  0
    0.8336   -1.9940   -8.4347 C   0  0  0  0  0
    0.0289   -0.9309   -9.0307 N   0  0  0  0  0
   -1.0435   -1.2231   -9.6618 C   0  0  0  0  0
   -1.6056   -2.4224   -9.9213 N   0  0  0  0  0
   -1.8024   -0.2380  -10.1801 N   0  0  0  0  0
    2.2791   -1.3166   -4.2389 C   0  0  0  0  0
    1.8134   -2.0172   -3.3416 O   0  0  0  0  0
    1.9167   -0.0001   -4.4291 N   0  0  0  0  0
    1.0379    0.6807   -3.5031 C   0  0  0  0  0
    1.8538    1.4742   -2.4866 C   0  0  0  0  0
    2.9761    1.9193   -2.7115 O   0  0  0  0  0
    1.2111    1.7521   -1.3135 N   0  0  0  0  0
    9.1258   -5.0608   -5.5618 H   0  0  0  0  0
    8.3712   -3.4561   -5.6093 H   0  0  0  0  0
    6.6534   -4.9118   -6.5813 H   0  0  0  0  0
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    9.5727   -1.6476    2.9502 H   0  0  0  0  0
   10.3306   -1.4718    1.3552 H   0  0  0  0  0
   10.6489    1.0449    1.9216 H   0  0  0  0  0
   10.0853    0.6778    3.5544 H   0  0  0  0  0
   12.6378    0.2964    1.1611 H   0  0  0  0  0
   14.1840   -1.4884    2.9557 H   0  0  0  0  0
   12.7334   -2.0382    0.7149 H   0  0  0  0  0
   14.8476   -3.1564   -1.0572 H   0  0  0  0  0
   14.6308   -5.5316   -1.1152 H   0  0  0  0  0
   13.6117   -6.5927    1.4230 H   0  0  0  0  0
   11.4378   -5.7507    0.8211 H   0  0  0  0  0
   10.1357   -6.7110   -1.4555 H   0  0  0  0  0
    7.8177   -5.9365   -1.4848 H   0  0  0  0  0
    9.8480   -8.8308    0.0334 H   0  0  0  0  0
    8.8327   -7.8440    1.0971 H   0  0  0  0  0
    7.4660   -9.8878    0.3466 H   0  0  0  0  0
    6.4318   -9.5317   -1.0037 H   0  0  0  0  0
   14.5983   -8.7354    0.5937 H   0  0  0  0  0
   14.9704   -7.9932   -0.9564 H   0  0  0  0  0
   16.0642   -6.9775    1.7346 H   0  0  0  0  0
   16.9031   -8.1446    0.6976 H   0  0  0  0  0
   18.2414   -5.8496    1.4226 H   0  0  0  0  0
   18.3482   -4.8155    0.0328 H   0  0  0  0  0
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   13.9060   -3.0238   -4.5007 H   0  0  0  0  0
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   12.3263   -0.3911   -1.4645 H   0  0  0  0  0
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   15.6764    4.6596   -0.4750 H   0  0  0  0  0
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   13.8596    2.7206    2.8891 H   0  0  0  0  0
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    0.2181   -2.8274   -8.0775 H   0  0  0  0  0
    1.5437   -2.3771   -9.1757 H   0  0  0  0  0
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    0.3814   -0.0335   -2.9980 H   0  0  0  0  0
    0.4324    1.3859   -4.0807 H   0  0  0  0  0
    1.7633    2.2096   -0.5991 H   0  0  0  0  0
    0.4105    1.2128   -1.0119 H   0  0  0  0  0
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M  END

>  <Chemical Name>
d[D-3-Pal2]AVP

>  <PubChem CID>
44419027

>  <Formula>
C45H63N15O11S2

>  <Molecular Weight>
1054.213000

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

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CSSCCC(=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=CN=CC=C4)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=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=CN=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N

>  <InChI Std. ID>
InChI=1S/C45H63N15O11S2/c46-34(61)13-12-28-39(66)58-31(21-35(47)62)42(69)59-32(44(71)60-17-6-11-33(60)43(70)56-27(10-5-16-52-45(49)50)38(65)53-23-36(48)63)24-73-72-18-14-37(64)54-29(20-26-9-4-15-51-22-26)40(67)57-30(41(68)55-28)19-25-7-2-1-3-8-25/h1-4,7-9,15,22,27-33H,5-6,10-14,16-21,23-24H2,(H2,46,61)(H2,47,62)(H2,48,63)(H,53,65)(H,54,64)(H,55,68)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H4,49,50,52)/t27-,28-,29+,30-,31-,32-,33-/m0/s1

>  <InChI Key>
KEAHYTRPVNOHKL-ZHFJCBJKSA-N

