73995022
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
73995022

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
4830

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
61

>  <PUBCHEM_CACTVS_HBOND_DONOR>
37

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
74

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCCAADTzhmAYyCIJAAxCoQiDyDIACAAAgAAAIiIGwAIgKMDqAkRGAYAAnkAAIiAf+7KAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-hydroxy-3-phenyl-propylidene)amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1-hydroxy-3-phosphonooxy-propylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1,3-dihydroxy-butylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-3-carboxy-1-hydroxy-propylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-1-hydroxy-4-methyl-pentylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-3-carboxy-1-hydroxy-propylidene]amino]hexanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-phosphonooxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,3-dihydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]hexanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-phosphonooxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,3-dihydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]hexanoic acid

>  <PUBCHEM_IUPAC_NAME>
6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-phosphonooxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,3-dihydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]hexanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-2-[[2-[[5-azanylidene-2-[[2-[[2-[[2-[[2-[[2-[[5-azanylidene-2-[[5-azanylidene-2-[[5-azanylidene-2-[[2-[[2-[[2-[[5-azanylidene-2-[(2-azanyl-1-oxidanyl-3-phenyl-propylidene)amino]-1,5-bis(oxidanyl)pentylidene]amino]-1-oxidanyl-3-phosphonooxy-propylidene]amino]-1,5-bis(oxidanyl)-5-oxidanylidene-pentylidene]amino]-1,5-bis(oxidanyl)-5-oxidanylidene-pentylidene]amino]-1,5-bis(oxidanyl)pentylidene]amino]-1,5-bis(oxidanyl)pentylidene]amino]-1,5-bis(oxidanyl)pentylidene]amino]-1,3-bis(oxidanyl)butylidene]amino]-1,5-bis(oxidanyl)-5-oxidanylidene-pentylidene]amino]-1,4-bis(oxidanyl)-4-oxidanylidene-butylidene]amino]-1,5-bis(oxidanyl)-5-oxidanylidene-pentylidene]amino]-4-methyl-1-oxidanyl-pentylidene]amino]-1,5-bis(oxidanyl)pentylidene]amino]-1,4-bis(oxidanyl)-4-oxidanylidene-butylidene]amino]hexanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-hydroxy-3-phenyl-propylidene)amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1-hydroxy-3-phosphonooxy-propylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-1,3-dihydroxy-butylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-3-carboxy-1-hydroxy-propylidene]amino]-4-carboxy-1-hydroxy-butylidene]amino]-1-hydroxy-4-methyl-pentylidene]amino]-1,5-dihydroxy-5-imino-pentylidene]amino]-3-carboxy-1-hydroxy-propylidene]amino]hexanoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141)

>  <PUBCHEM_IUPAC_INCHIKEY>
BECPQYXYKAMYBN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-7.1

>  <PUBCHEM_EXACT_MASS>
2060.821189

>  <PUBCHEM_MOLECULAR_FORMULA>
C81H125N22O39P

>  <PUBCHEM_MOLECULAR_WEIGHT>
2062

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(CCCCN)C(=O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(COP(=O)(O)O)N=C(C(CCC(=N)O)N=C(C(CC1=CC=CC=C1)N)O)O)O)O)O)O)O)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(CCCCN)C(=O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(COP(=O)(O)O)N=C(C(CCC(=N)O)N=C(C(CC1=CC=CC=C1)N)O)O)O)O)O)O)O)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
1110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
2060.821189

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
143

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
17

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
99  10  3
109  113  3
121  129  3
122  128  3
137  139  8
137  140  8
139  141  8
140  142  8
141  143  8
142  143  8
132  61  3
65  63  3
69  72  3
70  73  3
77  88  3
78  89  3
80  91  3
84  81  3
82  93  3
83  94  3
85  96  3
86  103  3
97  105  3

$$$$
