4572774
  -OEChem-04262409502D

 57 60  0     1  0  0  0  0  0999 V2000
    5.3923    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743   -2.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -6.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    6.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -0.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    4.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    4.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    5.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    5.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    1.4066    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0528    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    6.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    4.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    6.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    4.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543   -3.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739   -3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148   -4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4538   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948   -5.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233    1.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    6.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    2.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    2.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    1.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    6.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    3.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    3.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    6.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -0.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    5.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778   -1.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1212   -0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    3.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    5.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -1.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    0.6227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227   -4.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -4.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043   -5.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -2.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -3.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039   -6.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 50  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 57  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4572774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB/AAAHgAQCAAADBzhngYyxvLJlgCgAyRiRACCiCAhIiAImaA+7JgPN+LGsZuHeCrn0B3b+Afw8O8OgQAACgAKQAACAAAUABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxy-propyl]amino]ethoxy]-3-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[[3-(9<I>H</I>-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[[3-(9H-carbazol-4-yloxy)-2-oxidanyl-propyl]amino]ethoxy]-3-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxy-propyl]amino]ethoxy]-3-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZCJHEORDHXCJNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
422.18417193

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.18417193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  16  8
11  19  8
12  18  8
16  20  8
17  22  8
18  20  8
19  23  8
13  2  3
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  10  8
6  11  8
8  10  8
8  12  8
8  9  8
9  11  8
9  17  8

$$$$