
 PP, BOVINE

586594  0  0  0  0  0  0  0  0999 V2000
   17.5470    0.2912  -14.4018 C   0  0  0  0  0
   18.8720    0.5845  -13.7113 C   0  0  0  0  0
   19.6337    1.8013  -14.2982 C   0  0  0  0  0
   18.7969    3.0790  -14.1748 C   0  0  0  0  0
   21.0490    1.8796  -13.6502 C   0  0  0  0  0
   22.0434    0.9729  -14.4269 C   0  0  0  0  0
   22.3647   -0.1113  -13.9225 O   0  0  0  0  0
   22.5263    1.2024  -15.6741 N   0  0  0  0  0
   22.5888    2.3144  -16.6551 C   0  0  0  0  0
   21.2706    3.0067  -16.9698 C   0  0  0  0  0
   21.4159    3.9666  -18.1313 C   0  0  0  0  0
   22.3138    4.7963  -18.2222 O   0  0  0  0  0
   20.4114    3.9199  -19.0514 N   0  0  0  0  0
   23.6688    3.2973  -16.1890 C   0  0  0  0  0
   23.4388    4.0726  -15.2520 O   0  0  0  0  0
   24.9271    3.2869  -16.7026 N   0  0  0  0  0
   25.5506    2.5688  -17.8304 C   0  0  0  0  0
   25.6355    1.0526  -17.5941 C   0  0  0  0  0
   26.5310    0.3705  -18.6334 C   0  0  0  0  0
   26.6781   -1.4005  -18.2408 S   0  0  0  0  0
   27.4748   -1.9555  -19.7709 C   0  0  0  0  0
   24.8815    2.9290  -19.1742 C   0  0  0  0  0
   23.9997    2.2068  -19.6518 O   0  0  0  0  0
   25.1670    4.0696  -19.8543 N   0  0  0  0  0
   26.0730    5.1976  -19.6247 C   0  0  0  0  0
   26.0021    5.8167  -18.2159 C   0  0  0  0  0
   26.6255    7.2272  -18.1113 C   0  0  0  0  0
   25.7270    8.2983  -18.7293 C   0  0  0  0  0
   26.8929    7.5701  -16.6415 C   0  0  0  0  0
   27.5271    4.8338  -19.9677 C   0  0  0  0  0
   28.2309    4.2092  -19.1686 O   0  0  0  0  0
   28.0814    5.1872  -21.1559 N   0  0  0  0  0
   27.4886    5.4700  -22.4808 C   0  0  0  0  0
   26.8372    6.8651  -22.6439 C   0  0  0  0  0
   27.7241    8.0464  -22.2671 C   0  0  0  0  0
   26.3647    7.0363  -23.9815 O   0  0  0  0  0
   28.6748    5.3341  -23.4662 C   0  0  0  0  0
   29.7450    5.9106  -23.2396 O   0  0  0  0  0
   28.6137    4.5360  -24.5666 N   0  0  0  0  0
   27.6936    3.4369  -24.8807 C   0  0  0  0  0
   27.7153    2.3853  -23.7522 C   0  0  0  0  0
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   27.9611   -0.0428  -23.1416 C   0  0  0  0  0
   27.9902   -1.4077  -23.6504 N   0  0  0  0  0
   29.0867   -1.9305  -24.0450 C   0  0  0  0  0
   30.3351   -1.4190  -24.1043 N   0  0  0  0  0
   29.0930   -3.1982  -24.5094 N   0  0  0  0  0
   26.2809    3.9475  -25.2908 C   0  0  0  0  0
   25.2853    3.6088  -24.6428 O   0  0  0  0  0
   26.1624    4.7602  -26.4159 N   0  0  0  0  0
   24.9158    5.4685  -26.6482 C   0  0  0  0  0
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   26.6437    6.4982  -27.9988 C   0  0  0  0  0
   27.2608    5.3788  -27.1721 C   0  0  0  0  0
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   26.8014    3.3257  -29.8854 C   0  0  0  0  0
   25.3621    3.7407  -29.6003 C   0  0  0  0  0
   24.4105    3.3806  -30.7468 C   0  0  0  0  0
   22.9859    3.8540  -30.4625 C   0  0  0  0  0
   22.1590    3.6749  -31.6507 N   0  0  0  0  0
   21.5712    2.5605  -31.8590 C   0  0  0  0  0
   21.5877    1.4159  -31.1419 N   0  0  0  0  0
   20.7868    2.4090  -32.9474 N   0  0  0  0  0
   27.4574    4.0738  -31.0623 C   0  0  0  0  0
   27.4526    5.3070  -31.1163 O   0  0  0  0  0
   28.2052    3.4217  -32.0016 N   0  0  0  0  0
   28.2918    2.0021  -32.3968 C   0  0  0  0  0
   28.8137    1.0331  -31.3241 C   0  0  0  0  0
   29.1640   -0.3269  -31.8924 C   0  0  0  0  0
   30.4426   -0.5845  -32.4034 C   0  0  0  0  0
   30.7439   -1.8341  -32.9510 C   0  0  0  0  0
   29.7692   -2.8236  -32.9940 C   0  0  0  0  0
   28.4963   -2.5910  -32.4923 C   0  0  0  0  0
   28.1960   -1.3435  -31.9393 C   0  0  0  0  0
   30.1052   -4.0254  -33.5446 O   0  0  0  0  0
   26.9346    1.5947  -32.9904 C   0  0  0  0  0
   26.0532    1.0384  -32.3442 O   0  0  0  0  0
   26.6991    2.0107  -34.2700 N   0  0  0  0  0
   21.5821    3.2296  -13.4064 N   0  0  0  0  0
   22.3263    3.4123  -12.2558 C   0  0  0  0  0
   23.5566    3.3952  -12.3235 O   0  0  0  0  0
   21.5940    3.9284  -10.9882 C   0  0  0  0  0
   20.2977    3.2044  -10.6089 C   0  0  0  0  0
   19.3836    4.1253   -9.8270 C   0  0  0  0  0
   18.5642    5.0403  -10.5079 C   0  0  0  0  0
   17.7527    5.9256   -9.8006 C   0  0  0  0  0
   17.7568    5.9008   -8.4130 C   0  0  0  0  0
   18.5598    5.0017   -7.7186 C   0  0  0  0  0
   19.3761    4.1153   -8.4263 C   0  0  0  0  0
   16.9496    6.7868   -7.7645 O   0  0  0  0  0
   22.5383    3.8864   -9.8542 N   0  0  0  0  0
   23.4241    4.8039   -9.3904 C   0  0  0  0  0
   24.2081    4.4516   -8.5008 O   0  0  0  0  0
   23.4159    6.2829   -9.8306 C   0  0  0  0  0
   23.6226    6.5183  -11.3314 C   0  0  0  0  0
   24.0834    7.9484  -11.6325 C   0  0  0  0  0
   24.2779    8.1718  -13.1293 C   0  0  0  0  0
   24.6426    9.5683  -13.4213 N   0  0  0  0  0
   23.9420   10.1417  -13.8745 H   0  0  0  0  0
   25.8414   10.1308  -13.2078 C   0  0  0  0  0
   26.8839    9.4317  -12.7533 N   0  0  0  0  0
   26.0111   11.4308  -13.4695 N   0  0  0  0  0
   22.2137    6.9339   -9.3135 N   0  0  0  0  0
   22.0364    7.5461   -8.1100 C   0  0  0  0  0
   20.9010    7.5413   -7.6261 O   0  0  0  0  0
   23.1844    8.1844   -7.2972 C   0  0  0  0  0
   23.9529    7.1427   -6.4701 C   0  0  0  0  0
   24.6240    7.7877   -5.2505 C   0  0  0  0  0
   25.3676    6.7688   -4.3936 C   0  0  0  0  0
   26.0445    7.4152   -3.2560 N   0  0  0  0  0
   25.4555    7.8622   -2.1350 C   0  0  0  0  0
   24.1485    7.7092   -1.9092 N   0  0  0  0  0
   23.7154    8.0575   -1.0639 H   0  0  0  0  0
   23.5519    7.2244   -2.5637 H   0  0  0  0  0
   26.1962    8.4686   -1.2022 N   0  0  0  0  0
   24.0912    9.0106   -8.0967 N   0  0  0  0  0
   24.0290   10.3274   -8.4348 C   0  0  0  0  0
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   20.7746   12.4028   -7.8537 C   0  0  0  0  0
   21.0619   13.5126   -8.8679 C   0  0  0  0  0
   19.2950   12.0153   -7.9334 C   0  0  0  0  0
   23.3090   11.2997   -6.2466 N   0  0  0  0  0
   24.2567   11.8743   -5.4524 C   0  0  0  0  0
   24.5383   11.2833   -4.4045 O   0  0  0  0  0
   24.9681   13.1841   -5.8455 C   0  0  0  0  0
   25.9416   12.9825   -7.0010 C   0  0  0  0  0
   27.2385   13.6466   -6.6463 C   0  0  0  0  0
   28.2235   13.0821   -6.2064 O   0  0  0  0  0
   27.1592   14.9836   -6.7740 O   0  0  0  0  0
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   22.2520   15.4531   -5.4666 O   0  0  0  0  0
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   27.6878   16.7770   -4.7681 O   0  0  0  0  0
   26.5866   17.6304   -2.7957 C   0  0  0  0  0
   25.2767   18.3118   -2.4418 C   0  0  0  0  0
   27.0617   16.7588   -1.7190 N   0  0  0  0  0
   28.3413   16.5957   -1.2620 C   0  0  0  0  0
   28.6781   15.4472   -0.9579 O   0  0  0  0  0
   29.3524   17.7678   -1.1879 C   0  0  0  0  0
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   31.2973   18.7802   -2.4702 C   0  0  0  0  0
   32.5134   18.1383   -2.1913 C   0  0  0  0  0
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   33.2638   29.1370    1.1579 C   0  0  0  0  0
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   30.1625   25.3211    5.5365 C   0  0  0  0  0
   28.9529   25.3704    5.7792 O   0  0  0  0  0
   31.1732   25.2432    6.7032 C   0  0  0  0  0
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   32.6623   21.2789    7.5184 O   0  0  0  0  0
   33.3980   21.8660    9.5721 N   0  0  0  0  0
   32.2388   26.2461    6.6099 N   0  0  0  0  0
   32.3386   27.5121    7.1032 C   0  0  0  0  0
   33.3878   28.1231    6.8717 O   0  0  0  0  0
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   41.8303   28.3392   11.2314 O   0  0  0  0  0
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   53.6060   39.3442   13.0781 C   0  0  0  0  0
   53.1942   38.8666   12.0309 O   0  0  0  0  0
   53.2026   40.5513   13.5328 O   0  0  0  0  0
   56.2978   37.8825   16.1189 N   0  0  0  0  0
   57.4224   37.5413   15.4349 C   0  0  0  0  0
   57.9276   38.4509   14.7691 O   0  0  0  0  0
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   57.3598   34.9746   15.0855 C   0  0  0  0  0
   58.1192   33.6284   15.1109 C   0  0  0  0  0
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M  CHG  2 100   1 114   1
M  END

>  <Chemical Name>
PP, BOVINE

>  <PubChem CID>
91898417

>  <Formula>
C186H291N53O54S2+2

>  <Molecular Weight>
4197.811000

>  <IUPAC Name>


>  <XlogP>
-12.3

>  <Hydrogen Bond Donors>
56

>  <Hydrogen Bond Acceptors>
59

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C5CCCN5C(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C6CCCN6C(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(C(C)C)NC(=O)C8CCCN8C(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C9CCCN9C(=O)C(C)N

>  <Isomeric SMILES>
CCC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C(C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]9CCCN9C(=O)C(C)N

>  <InChI Std. ID>
InChI=1S/C186H289N53O54S2/c1-21-92(10)144(176(287)229-126(85-138(191)249)165(276)215-116(65-76-295-20)160(271)223-122(79-90(6)7)168(279)233-145(99(17)240)177(288)219-117(34-25-69-204-186(199)200)179(290)236-71-28-37-132(236)171(282)216-111(33-24-68-203-185(197)198)155(266)220-119(147(192)258)80-101-40-48-105(242)49-41-101)232-169(280)124(82-103-44-52-107(244)53-45-103)226-156(267)110(32-23-67-202-184(195)196)211-154(265)109(31-22-66-201-183(193)194)212-163(274)120(77-88(2)3)224-166(277)127(86-141(254)255)221-150(261)95(13)205-148(259)94(12)207-161(272)123(81-102-42-50-106(243)51-43-102)225-159(270)112(56-60-135(188)246)210-149(260)96(14)206-153(264)115(64-75-294-19)214-157(268)113(57-61-136(189)247)213-158(269)114(58-62-139(250)251)217-172(283)133-38-30-74-239(133)182(293)146(100(18)241)234-152(263)98(16)208-162(273)125(84-137(190)248)227-167(278)128(87-142(256)257)222-151(262)97(15)209-170(281)130-35-27-73-238(130)181(292)129(83-104-46-54-108(245)55-47-104)230-175(286)143(91(8)9)231-174(285)134-39-29-72-237(134)180(291)118(59-63-140(252)253)218-164(275)121(78-89(4)5)228-173(284)131-36-26-70-235(131)178(289)93(11)187/h40-55,88-100,109-134,143-146,240-245H,21-39,56-87,187H2,1-20H3,(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,249)(H2,192,258)(H,205,259)(H,206,264)(H,207,272)(H,208,273)(H,209,281)(H,210,260)(H,211,265)(H,212,274)(H,213,269)(H,214,268)(H,215,276)(H,216,282)(H,217,283)(H,218,275)(H,219,288)(H,220,266)(H,221,261)(H,222,262)(H,223,271)(H,224,277)(H,225,270)(H,226,267)(H,227,278)(H,228,284)(H,229,287)(H,230,286)(H,231,285)(H,232,280)(H,233,279)(H,234,263)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)(H4,199,200,204)/p+2/t92?,93?,94-,95-,96-,97?,98-,99+,100?,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,143-,144-,145-,146-/m0/s1

>  <InChI Key>
SWFYJJDYNJSEGV-PGBZMDGKSA-P

