Unnamed
  Chem3D Core 12.012291610223D

519523  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <PUBCHEM_COMPOUND_CID> (1)
90488755

>  <PUBCHEM_COMPOUND_CANONICALIZED> (1)
0

>  <PUBCHEM_CACTVS_COMPLEXITY> (1)
9070

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR> (1)
60

>  <PUBCHEM_CACTVS_HBOND_DONOR> (1)
55

>  <PUBCHEM_CACTVS_ROTATABLE_BOND> (1)
126

>  <PUBCHEM_CACTVS_SUBSKEYS> (1)
AAADcfB//gBAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/AAAHgQQCAAADTzl3ga/2PbJkgioAzX3fACCgC2xErAJ2aG4dJiKeP7g2bGUYAhutgLYyCf/n8KOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_INCHI> (1)
InChI=1S/C165H254N44O55S/c1-22-77(11)126(157(256)187-96(45-47-115(168)215)142(241)207-130(84(18)212)161(260)186-94(43-34-35-50-166)141(240)203-129(80(14)25-4)160(259)209-131(85(19)213)162(261)201-112(
164(263)264)67-125(230)231)204-152(251)101(55-76(9)10)190-146(245)104(58-89-68-176-93-42-33-32-41-91(89)93)193-148(247)106(61-117(170)217)200-158(257)127(78(12)23-2)205-153(252)103(57-88-39-30-27-31-4
0-88)191-150(249)110(65-123(226)227)196-138(237)95(44-36-51-175-165(172)173)183-134(233)82(16)179-133(232)81(15)181-143(242)99(53-74(5)6)189-147(246)105(60-116(169)216)195-151(250)111(66-124(228)229)1
97-144(243)100(54-75(7)8)199-159(258)128(79(13)24-3)206-163(262)132(86(20)214)208-154(253)107(62-118(171)218)194-140(239)98(49-52-265-21)185-139(238)97(46-48-120(220)221)184-149(248)109(64-122(224)225
)198-156(255)114(72-211)202-145(244)102(56-87-37-28-26-29-38-87)192-155(254)113(71-210)182-119(219)70-177-137(236)108(63-121(222)223)188-135(234)83(17)180-136(235)92(167)59-90-69-174-73-178-90/h26-33,
37-42,68-69,73-86,92,94-114,126-132,176,210-214H,22-25,34-36,43-67,70-72,166-167H2,1-21H3,(H2,168,215)(H2,169,216)(H2,170,217)(H2,171,218)(H,174,178)(H,177,236)(H,179,232)(H,180,235)(H,181,242)(H,182,
219)(H,183,233)(H,184,248)(H,185,238)(H,186,260)(H,187,256)(H,188,234)(H,189,246)(H,190,245)(H,191,249)(H,192,254)(H,193,247)(H,194,239)(H,195,250)(H,196,237)(H,197,243)(H,198,255)(H,199,258)(H,200,25
7)(H,201,261)(H,202,244)(H,203,240)(H,204,251)(H,205,252)(H,206,262)(H,207,241)(H,208,253)(H,209,259)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,263,264)(H4,172,173,175)/t77-,
78-,79-,80-,81-,82-,83-,84+,85+,86+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-,129-,130-,131-,132-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY> (1)
TWSALRJGPBVBQU-PKQQPRCHSA-N

>  <PUBCHEM_XLOGP3_AA> (1)
-14.8

>  <PUBCHEM_EXACT_MASS> (1)
3764.82

>  <PUBCHEM_MOLECULAR_FORMULA> (1)
C165H254N44O55S

>  <PUBCHEM_MOLECULAR_WEIGHT> (1)
3766.16

>  <PUBCHEM_OPENEYE_CAN_SMILES> (1)
CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=CC=C3)N
C(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(C
C(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC5=CNC=N5)N

>  <PUBCHEM_OPENEYE_ISO_SMILES> (1)
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC
=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=
O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](
CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CNC=N5)N

>  <PUBCHEM_CACTVS_TPSA> (1)
1650

>  <PUBCHEM_MONOISOTOPIC_WEIGHT> (1)
3763.82

>  <PUBCHEM_TOTAL_CHARGE> (1)
0

>  <PUBCHEM_HEAVY_ATOM_COUNT> (1)
265

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT> (1)
39

>  <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)
1000

>  <PUBCHEM_COORDINATE_TYPE> (1)
1

5

255

>  <PUBCHEM_BONDANNOTATIONS> (1)
100  264  8

100  265  8

102  109  5

112  142  6

114  143  5

128  154  6

132  146  8

132  153  8

146  158  8

146  170  8

162  15  5

158  172  8

163  16  5

170  177  8

172  182  8

177  18
2  8

184  200  8

184  201  8

200  213  8

201  214  8

213  215  8

214  215  8

242  245  8

242  246  8

245  248  8

246  249  8

248  250  8

249  250  8

263  264  8

101  57  6

103  58  5

1
10  59  5

138  6  6

113  60  6

111  61  6

123  62  6

118  63  5

124  64  5

115  65  6

136  66  5

152  67  5

129  68  6

69  153  8

69  158  8

165  70  6

148  71  5

164  72  5

185  73  6


183  74  5

180  77  6

188  78  6

186  80  6

195  81  5

210  82  5

199  83  5

220  84  6

216  86  6

230  89  5

236  92  6

239  93  5

244  94  6

254  96  6

257  97  5

261  98  6

99  26
3  8

99  265  8

$$$$
