16189280
  -OEChem-05072409242D

 51 53  0     0  0  0  0  0  0999 V2000
    6.3566    4.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8205    4.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117    2.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -0.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9719    2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284    3.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9603    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420    0.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7325    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    1.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4934   -0.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8839   -0.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    2.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    2.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906    2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    2.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402    3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    4.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3510    3.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -4.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    4.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8133    4.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 18  1  0  0  0  0
  2 51  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16189280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADAzhmAYwwIPAAgCIAqRSQACCAAAlAgAIiIEIZMgKMDrA1ZGEIYhgkADYyccdiMCOgAAAQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[bis(2-hydroxyethyl)amino]propylamino]anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[bis(2-hydroxyethyl)amino]propylamino]-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4/c24-13-11-23(12-14-25)10-4-9-22-18-8-3-7-17-19(18)21(27)16-6-2-1-5-15(16)20(17)26/h1-3,5-8,22,24-25H,4,9-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
HVXCVVLAOVGFFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
368.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCCN(CCO)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCCN(CCO)CCO

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  21  8
13  14  8
14  22  8
16  19  8
16  24  8
19  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  27  8

$$$$