2179
  -OEChem-04232418402D

 47 50  0     0  0  0  0  0  0999 V2000
    8.9962    1.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  2  0  0  0  0
 14 30  1  0  0  0  0
 15 24  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 25  2  0  0  0  0
 19 33  1  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx/AAAHgQQQAAADAyBngKyxvLIFAKgAyRiRHCCiCAhIiAImCA3bJgOJuLE8duFNChm0BnY6AeQ0MEOAACAAgACEAAAAQAEAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(9-acridinylamino)-3-methoxyphenyl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XCPGHVQEEXUHNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
393.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  12  8
10  15  8
11  19  8
12  20  8
13  16  8
13  18  8
14  23  8
15  24  8
16  21  8
17  21  8
17  22  8
18  22  8
19  25  8
20  26  8
23  25  8
24  26  8
6  11  8
6  12  8
8  10  8
8  9  8
9  11  8
9  14  8

$$$$