60145594
  -OEChem-05062408452D

 81 82  0     0  0  0  0  0  0999 V2000
    3.2018    4.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    4.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    8.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9040    5.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   13.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1360    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2700    8.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    4.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040    8.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040    4.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    8.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    2.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   10.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    7.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    7.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    7.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    4.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    9.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   10.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040    6.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474   11.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5380    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    7.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076   12.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2700    7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5380    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    6.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    7.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    4.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    9.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    4.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    8.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    9.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    3.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   11.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   10.3103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995    3.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1995   10.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    1.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286    1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   12.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   11.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259    6.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274    6.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    7.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963    8.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    4.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    9.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264   11.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169   12.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5940    5.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6730    7.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294   13.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1350    5.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7140    9.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 25  2  0  0  0  0
  3 30  1  0  0  0  0
  3 70  1  0  0  0  0
  4 31  1  0  0  0  0
  4 71  1  0  0  0  0
  5 36  1  0  0  0  0
  5 76  1  0  0  0  0
  6 41  1  0  0  0  0
  6 78  1  0  0  0  0
  7 42  1  0  0  0  0
  7 79  1  0  0  0  0
  8 43  1  0  0  0  0
  8 77  1  0  0  0  0
  9 43  2  0  0  0  0
 10 44  1  0  0  0  0
 10 80  1  0  0  0  0
 11 45  1  0  0  0  0
 11 81  1  0  0  0  0
 12 44  2  0  0  0  0
 13 45  2  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 14 48  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 15 49  1  0  0  0  0
 16 32  1  0  0  0  0
 16 37  1  0  0  0  0
 16 60  1  0  0  0  0
 17 33  1  0  0  0  0
 17 38  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  2  0  0  0  0
 23 25  1  0  0  0  0
 23 31  2  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  2  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 43  1  0  0  0  0
 37 41  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
 38 42  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 39 44  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 45  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60145594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
799

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADEzhmAYwzoLAAgCIAqTSSAKCAAAlIgAIiIFObMgLdj7ClJOUcchl8BHZ2Uff/vOOgQCBQAAaAACCAQaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
citric acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;2-oxidanylpropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
citric acid;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O6.C6H8O7/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,23-30H,5-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
MRBMXOMEOVUICY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
636.22788722

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36N4O13

> <PUBCHEM_MOLECULAR_WEIGHT>
636.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
295

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
636.22788722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  8
18  20  8
19  21  8
20  26  8
21  27  8
22  23  8
22  30  8
23  31  8
26  27  8
30  34  8
31  35  8
34  35  8

$$$$