16722836
  -OEChem-04262421172D

 73 76  0     0  0  0  0  0  0999 V2000
    3.8660   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2289    2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0379    3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2070    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7070    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9938    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6200   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
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 16 48  1  0  0  0  0
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 17 19  1  0  0  0  0
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 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16722836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
787

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADIzh2gY/95fIFAKgAjZnZHDCiDkxIqAJ2DgubJiOLuLE+duHPCzs0BPY6CewQAAAAEAAACAAAAAAgAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-3-[[5-methyl-2-[4-[2-(1-pyrrolidinyl)ethoxy]anilino]-4-pyrimidinyl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-3-[[5-methyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidinoethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
JOOXLOJCABQBSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
524.25696021

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
524.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.25696021

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  35  8
10  36  8
21  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  28  8
25  29  8
26  31  8
27  32  8
28  29  8
30  31  8
30  32  8
33  34  8
34  36  8
9  33  8
9  35  8

$$$$