12005637
  -OEChem-04262419222D

 53 54  0     1  0  0  0  0  0999 V2000
    4.5981   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 27  2  0  0  0  0
 21 41  1  0  0  0  0
 22 28  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
12005637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYEQAAADIrh2CYyyYIQRAKJAiTSS3DCABAgBwAoiBmIZooKICKBk7GHIAxggACYyAcQgIAOgAIAACAQABAABAAAQCAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(4-chloro-3-nitro-phenyl)sulfonyl-(o-tolylmethyl)amino]-2-methyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-chloro-3-nitrophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[(4-chloranyl-3-nitro-phenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-2-methyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-chloro-3-nitro-phenyl)sulfonyl-(2-methylbenzyl)amino]-2-methyl-propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23ClN2O6S/c1-5-29-19(24)20(3,4)22(13-15-9-7-6-8-14(15)2)30(27,28)16-10-11-17(21)18(12-16)23(25)26/h6-12H,5,13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NDQPAUFIBZDXJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
454.0965353

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23ClN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
454.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)(C)N(CC1=CC=CC=C1C)S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)(C)N(CC1=CC=CC=C1C)S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.0965353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  27  8
22  28  8
24  28  8
25  29  8
27  29  8

$$$$