70407771
  -OEChem-04242414482D

 74 76  0     1  0  0  0  0  0999 V2000
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399    5.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -5.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038    5.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038   -5.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089    8.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089   -8.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6922    6.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6922   -6.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    4.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232   -4.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    6.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603   -6.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    5.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9719   -5.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1117    5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117   -5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436   -5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205    7.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205   -7.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8740    2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -2.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934    1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8839   -2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -3.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -3.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5052    5.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5052   -5.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506    4.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476    4.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476   -4.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506   -4.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    6.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   -6.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443    5.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   -5.2807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3422    8.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3422   -8.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 26  2  0  0  0  0
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 10 44  1  0  0  0  0
 10 74  1  0  0  0  0
 11 43  2  0  0  0  0
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 13 29  1  0  0  0  0
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 15 59  1  0  0  0  0
 16 34  1  0  0  0  0
 16 40  1  0  0  0  0
 16 60  1  0  0  0  0
 37 17  1  1  0  0  0
 17 43  1  0  0  0  0
 17 69  1  0  0  0  0
 38 18  1  6  0  0  0
 18 44  1  0  0  0  0
 18 70  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 31  2  0  0  0  0
 24 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 33  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 34  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
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 36 58  1  0  0  0  0
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 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 62  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70407771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
996

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADCzhmAYwzoLAAgCIAqVSWACCAAAlIgAIiIGObMkKdj7ClLOUcchm9hHY2Uff2POOgQCBQAAaAACCAQaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethylamino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-1-oxopropyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-[2-[[4-[2-[[(2<I>S</I>)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxypropanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-oxidanyl-propanoyl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethylamino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-2-[2-[[4-[2-[[(2S)-2-(carboxyamino)-3-hydroxy-propanoyl]amino]ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethylamino]-2-keto-1-methylol-ethyl]carbamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N6O12/c33-9-13(31-25(41)42)23(39)29-7-5-27-11-1-2-12(28-6-8-30-24(40)14(10-34)32-26(43)44)18-17(11)21(37)19-15(35)3-4-16(36)20(19)22(18)38/h1-4,13-14,27-28,31-36H,5-10H2,(H,29,39)(H,30,40)(H,41,42)(H,43,44)/t13-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVKCNMOPSPSDCW-KBPBESRZSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
618.19217041

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N6O12

> <PUBCHEM_MOLECULAR_WEIGHT>
618.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2C(=C1NCCNC(=O)C(CO)NC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)C(CO)NC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C2C(=C1NCCNC(=O)[C@H](CO)NC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)[C@H](CO)NC(=O)O

> <PUBCHEM_CACTVS_TPSA>
296

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
618.19217041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
37  17  5
38  18  6
19  20  8
19  21  8
20  22  8
21  27  8
22  28  8
23  24  8
23  31  8
24  32  8
27  28  8
31  35  8
32  36  8
35  36  8

$$$$