10238657
 OpenBabel05082101102D

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    7.3426   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1189   -1.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7390   -2.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -1.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1279    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 12  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
10238657

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
741

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuQBgEAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB/AAAHQRIQAABrAiBHgw30PYIEAKiAyRjZHCa0CsxgqQN2CA4ZLiIKOLAkZGEIAhggADIyhcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-bromo-6-fluoro-2-methyl-indol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(3-bromo-6-fluoro-2-methyl-1-indolyl)sulfonyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-<I>N</I>,<I>N</I>-dimethyl-1,2,4-triazole-1-sulfonamide

>  <PUBCHEM_IUPAC_NAME>
3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-bromanyl-6-fluoranyl-2-methyl-indol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-bromo-6-fluoro-2-methyl-indol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BREATYVWRHIPIY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
464.95764

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H13BrFN5O4S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
466.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br

>  <PUBCHEM_CACTVS_TPSA>
124

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.95764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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  11  8
10  24  8
11  18  8
13  18  8
13  24  8
14  16  8
14  19  8
15  17  8
16  17  8
16  21  8
19  22  8
21  23  8
22  23  8
9  14  8
9  15  8

$$$$
