9550077
  -OEChem-05102418032D

 56 58  0     0  0  0  0  0  0999 V2000
    4.8195    2.1988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    3.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    7.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    0.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.7921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.7921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    8.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    5.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    3.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    5.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713    3.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    4.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513    4.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421    7.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    8.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221    8.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    8.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 25  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 56  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 39  1  0  0  0  0
 20 27  2  0  0  0  0
 20 40  1  0  0  0  0
 21 28  1  0  0  0  0
 21 41  1  0  0  0  0
 22 29  2  0  0  0  0
 22 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9550077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAAB0AAAHgQQCAAACAzF0Aaz1obIFgigACRCZACCWQlhIpAJiAAGbIiMPiLEuZuEMChs0BNI6CewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4,5-dihydrothiazol-2-ylsulfanyl)-N2,N4-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;methanol

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4,5-dihydrothiazol-2-ylthio)-N2,N4-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-<I>N</I>,4-<I>N</I>-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;methanol

> <PUBCHEM_IUPAC_NAME>
6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N2,N4-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methanol;(4-methoxyphenyl)-[4-(p-anisidino)-6-(2-thiazolin-2-ylthio)-s-triazin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N6O2S2.CH4O/c1-27-15-7-3-13(4-8-15)22-17-24-18(23-14-5-9-16(28-2)10-6-14)26-19(25-17)30-20-21-11-12-29-20;1-2/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25,26);2H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
USFYCQJPPFAIBJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
472.13513100

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N6O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CO.COC1=CC=C(C=C1)NC2=NC(=NC(=N2)SC3=NCCS3)NC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO.COC1=CC=C(C=C1)NC2=NC(=NC(=N2)SC3=NCCS3)NC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.13513100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  17  8
10  23  8
11  16  8
11  23  8
14  19  8
14  20  8
15  21  8
15  22  8
19  26  8
20  27  8
21  28  8
22  29  8
24  26  8
24  27  8
25  28  8
25  29  8
9  16  8
9  17  8

$$$$