
 Pim[-Trp-Arg-Nva-Arg-Tyr-NH2]2

243248  0  0  0  0  0  0  0  0999 V2000
   14.4777   10.2513    8.3887 C   0  0  0  0  0
   14.7837   11.0185    7.1115 C   0  0  0  0  0
   16.2697   10.9259    6.7457 C   0  0  0  0  0
   16.5902   11.6390    5.4239 C   0  0  0  0  0
   16.4610   13.1792    5.5180 C   0  0  0  0  0
   15.4155   13.7058    5.1070 O   0  0  0  0  0
   17.3246   14.0405    6.1058 N   0  0  0  0  0
   18.6337   14.0017    6.7823 C   0  0  0  0  0
   18.7391   12.9795    7.9134 C   0  0  0  0  0
   19.8815   13.2982    8.8835 C   0  0  0  0  0
   19.9105   12.3049   10.0436 C   0  0  0  0  0
   20.9723   12.6675   10.9762 N   0  0  0  0  0
   20.7168   13.4493   11.9542 C   0  0  0  0  0
   19.5730   14.0823   12.2948 N   0  0  0  0  0
   21.6862   13.7461   12.8460 N   0  0  0  0  0
   19.7600   13.8502    5.7507 C   0  0  0  0  0
   20.0027   12.7505    5.2481 O   0  0  0  0  0
   20.4735   14.9125    5.2901 N   0  0  0  0  0
   20.4816   16.3293    5.6859 C   0  0  0  0  0
   19.1510   17.0604    5.4598 C   0  0  0  0  0
   19.3399   18.5582    5.3489 C   0  0  0  0  0
   19.6124   19.1540    4.1087 C   0  0  0  0  0
   19.8262   20.5320    4.0160 C   0  0  0  0  0
   19.7708   21.3136    5.1654 C   0  0  0  0  0
   19.5011   20.7413    6.4011 C   0  0  0  0  0
   19.2836   19.3666    6.4934 C   0  0  0  0  0
   19.9797   22.6599    5.1222 O   0  0  0  0  0
   21.0214   16.4256    7.1260 C   0  0  0  0  0
   20.3477   16.7554    8.0965 O   0  0  0  0  0
   22.3274   16.0496    7.2819 N   0  0  0  0  0
   17.8444   11.1872    4.8305 N   0  0  0  0  0
   18.0491   10.4034    3.7329 C   0  0  0  0  0
   19.1463   10.4712    3.1668 O   0  0  0  0  0
   16.9699    9.4670    3.1478 C   0  0  0  0  0
   16.2992    8.5478    4.1763 C   0  0  0  0  0
   15.5569    7.3963    3.4951 C   0  0  0  0  0
   15.3168    6.2168    4.4309 C   0  0  0  0  0
   14.5539    5.1924    3.7266 N   0  0  0  0  0
   15.1561    4.3558    2.9702 C   0  0  0  0  0
   16.4662    4.2311    2.6620 N   0  0  0  0  0
   14.4435    3.4029    2.3326 N   0  0  0  0  0
   16.0028   10.1805    2.3209 N   0  0  0  0  0
   15.9048   10.3528    0.9772 C   0  0  0  0  0
   15.0273   11.1409    0.6000 O   0  0  0  0  0
   16.8793    9.7584   -0.0678 C   0  0  0  0  0
   17.9954   10.7919   -0.3141 C   0  0  0  0  0
   18.5814   10.6571   -1.6889 C   0  0  0  0  0
   19.6681    9.8861   -2.0509 C   0  0  0  0  0
   19.8536   10.0122   -3.4012 N   0  0  0  0  0
   18.9120   10.8607   -3.9348 C   0  0  0  0  0
   18.7192   11.2781   -5.2573 C   0  0  0  0  0
   17.6605   12.1547   -5.5125 C   0  0  0  0  0
   16.8280   12.5918   -4.4852 C   0  0  0  0  0
   17.0333   12.1627   -3.1687 C   0  0  0  0  0
   18.0979   11.2825   -2.8837 C   0  0  0  0  0
   17.4393    8.4354    0.2235 N   0  0  0  0  0
   16.9646    7.1803   -0.0034 C   0  0  0  0  0
   17.6020    6.2452    0.4990 O   0  0  0  0  0
   15.6993    6.9089   -0.8470 C   0  0  0  0  0
   14.4446    7.6287   -0.3433 C   0  0  0  0  0
   13.1622    6.8259   -0.5919 C   0  0  0  0  0
   11.9363    7.5955   -0.0801 C   0  0  0  0  0
   10.6480    6.7621   -0.1520 C   0  0  0  0  0
    9.8637    6.7500    1.1718 C   0  0  0  0  0
    9.6559    5.6716    1.7459 O   0  0  0  0  0
    9.4025    7.8493    1.8200 N   0  0  0  0  0
    8.9189    9.1793    1.3987 C   0  0  0  0  0
    9.8530   10.0493    0.5535 C   0  0  0  0  0
    9.2637   11.3784    0.1702 C   0  0  0  0  0
    8.7084   11.6673   -1.0628 C   0  0  0  0  0
    8.2784   12.9627   -1.0530 N   0  0  0  0  0
    8.5371   13.5371    0.1682 C   0  0  0  0  0
    8.2738   14.8349    0.6198 C   0  0  0  0  0
    8.6711   15.1603    1.9179 C   0  0  0  0  0
    9.2990   14.2208    2.7319 C   0  0  0  0  0
    9.5504   12.9244    2.2653 C   0  0  0  0  0
    9.1651   12.5699    0.9563 C   0  0  0  0  0
    7.5484    8.9992    0.7253 C   0  0  0  0  0
    7.4588    8.5145   -0.4089 O   0  0  0  0  0
    6.3835    9.2980    1.3687 N   0  0  0  0  0
    6.0686    9.5091    2.7938 C   0  0  0  0  0
    6.4216    8.2738    3.6389 C   0  0  0  0  0
    5.5415    8.1748    4.8897 C   0  0  0  0  0
    5.8839    6.9350    5.7135 C   0  0  0  0  0
    4.9921    6.8469    6.8654 N   0  0  0  0  0
    3.8757    6.2348    6.7688 C   0  0  0  0  0
    3.2998    5.6106    5.7184 N   0  0  0  0  0
    3.0571    6.1697    7.8412 N   0  0  0  0  0
    6.6771   10.8129    3.3537 C   0  0  0  0  0
    7.6865   10.7991    4.0666 O   0  0  0  0  0
    6.1737   12.0365    3.0363 N   0  0  0  0  0
    4.8443   12.4597    2.5802 C   0  0  0  0  0
    4.4344   11.8943    1.2150 C   0  0  0  0  0
    3.3054   12.7165    0.5829 C   0  0  0  0  0
    2.8745   12.1340   -0.7537 C   0  0  0  0  0
    3.8364   12.1356    3.7032 C   0  0  0  0  0
    3.2152   11.0667    3.7160 O   0  0  0  0  0
    3.6829   12.9308    4.8002 N   0  0  0  0  0
    4.0064   14.3427    5.0554 C   0  0  0  0  0
    5.4824   14.7200    4.8827 C   0  0  0  0  0
    5.8313   15.9905    5.6671 C   0  0  0  0  0
    7.3074   16.3534    5.5299 C   0  0  0  0  0
    7.5831   17.5833    6.2655 N   0  0  0  0  0
    7.9180   17.5240    7.4971 C   0  0  0  0  0
    8.0516   16.4604    8.3190 N   0  0  0  0  0
    8.2082   18.6595    8.1677 N   0  0  0  0  0
    3.0530   15.1957    4.1978 C   0  0  0  0  0
    3.2224   15.3113    2.9797 O   0  0  0  0  0
    1.9196   15.7506    4.7129 N   0  0  0  0  0
    1.4112   15.8770    6.0895 C   0  0  0  0  0
    1.1280   14.5489    6.8085 C   0  0  0  0  0
    0.2278   14.7354    8.0127 C   0  0  0  0  0
   -1.1666   14.6916    7.8776 C   0  0  0  0  0
   -1.9883   14.9034    8.9866 C   0  0  0  0  0
   -1.4217   15.1620   10.2291 C   0  0  0  0  0
   -0.0420   15.2084   10.3853 C   0  0  0  0  0
    0.7801   14.9923    9.2777 C   0  0  0  0  0
   -2.2626   15.3688   11.2820 O   0  0  0  0  0
    2.3449   16.8183    6.8680 C   0  0  0  0  0
    3.1934   16.4329    7.6666 O   0  0  0  0  0
    2.2508   18.1418    6.5436 N   0  0  0  0  0
    9.7957    7.0590   -1.3149 N   0  0  0  0  0
   15.9724    7.1572   -2.2740 N   0  0  0  0  0
   13.4145   10.3344    8.6351 H   0  0  0  0  0
   15.0538   10.6465    9.2315 H   0  0  0  0  0
   14.7179    9.1893    8.2751 H   0  0  0  0  0
   14.4943   12.0661    7.2502 H   0  0  0  0  0
   14.1702   10.6154    6.2977 H   0  0  0  0  0
   16.5553    9.8698    6.6797 H   0  0  0  0  0
   16.8466   11.3300    7.5731 H   0  0  0  0  0
   15.8108   11.3569    4.7111 H   0  0  0  0  0
   16.9402   14.9750    6.0174 H   0  0  0  0  0
   18.7103   14.9831    7.2497 H   0  0  0  0  0
   18.8923   11.9715    7.5145 H   0  0  0  0  0
   17.8035   12.9861    8.4852 H   0  0  0  0  0
   19.7563   14.3142    9.2754 H   0  0  0  0  0
   20.8438   13.2779    8.3582 H   0  0  0  0  0
   20.1227   11.3000    9.6600 H   0  0  0  0  0
   18.9328   12.2370   10.5357 H   0  0  0  0  0
   18.8872   14.1322   11.5529 H   0  0  0  0  0
   19.7487   15.0050   12.6767 H   0  0  0  0  0
   22.4888   13.1438   12.6890 H   0  0  0  0  0
   21.3640   13.6635   13.8027 H   0  0  0  0  0
   21.1319   14.6351    4.5699 H   0  0  0  0  0
   21.2435   16.7861    5.0388 H   0  0  0  0  0
   18.4293   16.8622    6.2587 H   0  0  0  0  0
   18.6781   16.6995    4.5370 H   0  0  0  0  0
   19.6590   18.5502    3.2047 H   0  0  0  0  0
   20.0343   20.9733    3.0465 H   0  0  0  0  0
   19.4622   21.3613    7.2923 H   0  0  0  0  0
   19.0773   18.9333    7.4707 H   0  0  0  0  0
   20.1351   22.9205    4.2000 H   0  0  0  0  0
   22.8445   15.5741    6.5549 H   0  0  0  0  0
   22.6948   16.0144    8.2251 H   0  0  0  0  0
   18.6879   11.7263    5.0349 H   0  0  0  0  0
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   16.1273    7.0483    2.6313 H   0  0  0  0  0
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   13.4925    3.3860    2.6895 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Pim[-Trp-Arg-Nva-Arg-Tyr-NH2]2

>  <PubChem CID>
44409531

>  <Formula>
C81H120N28O14

>  <Molecular Weight>
1710.033000

>  <IUPAC Name>


>  <XlogP>
-2.3

>  <Hydrogen Bond Donors>
26

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCC(C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N)N)N

>  <Isomeric SMILES>
CCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C(CCCC(C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N)N)N

>  <InChI Std. ID>
InChI=1S/C81H120N28O14/c1-3-14-56(70(116)102-60(24-12-36-96-80(90)91)74(120)106-62(66(84)112)38-44-26-30-48(110)31-27-44)100-72(118)58(22-10-34-94-78(86)87)104-76(122)64(40-46-42-98-54-20-7-5-16-50(46)54)108-68(114)52(82)18-9-19-53(83)69(115)109-65(41-47-43-99-55-21-8-6-17-51(47)55)77(123)105-59(23-11-35-95-79(88)89)73(119)101-57(15-4-2)71(117)103-61(25-13-37-97-81(92)93)75(121)107-63(67(85)113)39-45-28-32-49(111)33-29-45/h5-8,16-17,20-21,26-33,42-43,52-53,56-65,98-99,110-111H,3-4,9-15,18-19,22-25,34-41,82-83H2,1-2H3,(H2,84,112)(H2,85,113)(H,100,118)(H,101,119)(H,102,116)(H,103,117)(H,104,122)(H,105,123)(H,106,120)(H,107,121)(H,108,114)(H,109,115)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t52?,53?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

>  <InChI Key>
LTYROZHCAWVGIV-CTAKNGSMSA-N

