Unnamed
  Chem3D Core 12.012301613493D

534538  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <PUBCHEM_COMPOUND_CID> (1)
16132430

>  <PUBCHEM_COMPOUND_CANONICALIZED> (1)
0

>  <PUBCHEM_CACTVS_COMPLEXITY> (1)
9390

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR> (1)
61

>  <PUBCHEM_CACTVS_HBOND_DONOR> (1)
61

>  <PUBCHEM_CACTVS_ROTATABLE_BOND> (1)
115

>  <PUBCHEM_CACTVS_SUBSKEYS> (1)
AAADcfB//gBgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQQCAAADTzl3ga/lpbJkgCoAzV3dAACgC2xMqAJ2YG+eIiKfj7C2TOUcAAu9hPY2Cedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_INCHI> (1)
InChI=1S/C165H261N51O55S2/c1-22-75(12)124(159(266)200-95(47-71(4)5)140(247)203-108(64-219)153(260)206-110(66-221)154(261)216-129(84(21)226)163(270)202-105(58-119(174)234)147(254)209-122(73(8)9)157(264
)181-61-121(236)187-106(62-217)150(257)198-103(56-117(172)232)148(255)215-128(83(20)225)162(269)190-93(130(175)237)49-87-38-40-89(227)41-39-87)211-132(239)76(13)183-120(235)60-180-136(243)97(50-85-32-
25-23-26-33-85)194-144(251)101(54-115(170)230)196-145(252)102(55-116(171)231)197-151(258)107(63-218)205-152(259)109(65-220)204-142(249)99(52-88-59-178-69-182-88)201-158(265)123(74(10)11)210-146(253)96
(48-72(6)7)193-141(248)98(51-86-34-27-24-28-35-86)195-143(250)100(53-114(169)229)191-131(238)77(14)184-139(246)94(46-70(2)3)192-137(244)91(37-31-45-179-165(176)177)188-138(245)92(42-43-113(168)228)189
-161(268)126(81(18)223)212-133(240)78(15)185-155(262)111-67-272-273-68-112(207-135(242)90(167)36-29-30-44-166)156(263)199-104(57-118(173)233)149(256)214-125(80(17)222)160(267)186-79(16)134(241)213-127
(82(19)224)164(271)208-111/h23-28,32-35,38-41,59,69-84,90-112,122-129,217-227H,22,29-31,36-37,42-58,60-68,166-167H2,1-21H3,(H2,168,228)(H2,169,229)(H2,170,230)(H2,171,231)(H2,172,232)(H2,173,233)(H2,1
74,234)(H2,175,237)(H,178,182)(H,180,243)(H,181,264)(H,183,235)(H,184,246)(H,185,262)(H,186,267)(H,187,236)(H,188,245)(H,189,268)(H,190,269)(H,191,238)(H,192,244)(H,193,248)(H,194,251)(H,195,250)(H,19
6,252)(H,197,258)(H,198,257)(H,199,263)(H,200,266)(H,201,265)(H,202,270)(H,203,247)(H,204,249)(H,205,259)(H,206,260)(H,207,242)(H,208,271)(H,209,254)(H,210,253)(H,211,239)(H,212,240)(H,213,241)(H,214,
256)(H,215,255)(H,216,261)(H4,176,177,179)/t75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,122-,123-,1
24-,125-,126-,127-,128-,129-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY> (1)
PLOPBXQQPZYQFA-AXPWDRQUSA-N

>  <PUBCHEM_XLOGP3_AA> (1)
-18.7

>  <PUBCHEM_EXACT_MASS> (1)
3901.87

>  <PUBCHEM_MOLECULAR_FORMULA> (1)
C165H261N51O55S2

>  <PUBCHEM_MOLECULAR_WEIGHT> (1)
3903.32

>  <PUBCHEM_OPENEYE_CAN_SMILES> (1)
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C(CC2=CC=
CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC
(=O)N)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)C(C)O)C)C(C)O)CC(=O)N)NC(=O)C(CCCCN)N

>  <PUBCHEM_OPENEYE_ISO_SMILES> (1)
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O
)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)NC(=O)
[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CSSC[C@@H](C(=O
)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)[C@@H](C)O)C)[C@@H](C)O)CC(=O)N)NC(=O)[C@H](CCCCN)N

>  <PUBCHEM_CACTVS_TPSA> (1)
1810

>  <PUBCHEM_MONOISOTOPIC_WEIGHT> (1)
3900.86

>  <PUBCHEM_TOTAL_CHARGE> (1)
0

>  <PUBCHEM_HEAVY_ATOM_COUNT> (1)
273

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT> (1)
41

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT> (1)
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT> (1)
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT> (1)
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT> (1)
0

>  <PUBCHEM_COMPONENT_COUNT> (1)
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT> (1)
1001

>  <PUBCHEM_COORDINATE_TYPE> (1)
1

5

255

>  <PUBCHEM_BONDANNOTATIONS> (1)
254  101  5

244  102  6

256  103  5

263  104  6

109  116  6

152  170  8

152  171  8

161  178  8

170  182  8

171  183  8

182  186  8

183  186  8

209  220  8

209  221  8

217  218  6

184  
22  6

220  226  8

221  227  8

225  453  6

226  229  8

227  229  8

185  23  5

232  245  5

236  471  5

239  248  5

267  269  8

267  270  8

269  271  8

270  272  8

271  273  8

272  273  8


231  40  6

241  44  6

261  52  5

111  58  5

110  59  6

120  60  6

129  61  5

117  62  6

139  63  5

128  64  5

130  65  6

137  66  5

142  67  6

159  68  6

154  69  6

149  70  5

167  71
  5

158  72  5

73  161  8

73  188  8

176  74  5

174  77  6

191  78  6

79  178  8

79  188  8

193  80  6

187  81  6

200  83  6

207  84  5

201  85  5

199  87  5

240  96  6

237  99  6

$$$$
