60158639
  -OEChem-04262405112D

 69 71  0     1  0  0  0  0  0999 V2000
    3.2688   -3.5442    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.5442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -6.5442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -1.5442    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7688    2.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    5.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    6.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.0442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7329   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    4.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    4.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    4.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    5.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    5.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    6.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    7.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    6.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    6.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    7.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    4.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    3.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -1.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    0.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   -1.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129   -2.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -3.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -2.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -3.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -5.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -5.3543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  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 29  1  0  0  0  0
  3 35  1  0  0  0  0
  6 28  1  0  0  0  0
  6 34  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
 19  9  1  6  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 35  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uQBAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABwAAAHwRIQAABrSjB1g4+iZIIBAKqATT3THBCBBQxkgQY2Bm4cKgKYDLAkTCVIAAkgADYyhcQgAAOAAAAAAAAAEAAAAAAAAAAgAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S)-2-[(2-bromo-4-fluoro-phenyl)sulfonyl-[3-[1-(cyclohexylmethyl)triazol-4-yl]propyl]amino]-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonyl-[3-[1-(cyclohexylmethyl)-4-triazolyl]propyl]amino]-3-methylbutanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>)-2-[(2-bromo-4-fluorophenyl)sulfonyl-[3-[1-(cyclohexylmethyl)triazol-4-yl]propyl]amino]-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonyl-[3-[1-(cyclohexylmethyl)triazol-4-yl]propyl]amino]-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S)-2-[(2-bromanyl-4-fluoranyl-phenyl)sulfonyl-[3-[1-(cyclohexylmethyl)-1,2,3-triazol-4-yl]propyl]amino]-3-methyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(2-bromo-4-fluoro-phenyl)sulfonyl-[3-[1-(cyclohexylmethyl)triazol-4-yl]propyl]amino]-3-methyl-butyric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34BrFN4O4S/c1-17(2)23(24(31)34-3)30(35(32,33)22-12-11-19(26)14-21(22)25)13-7-10-20-16-29(28-27-20)15-18-8-5-4-6-9-18/h11-12,14,16-18,23H,4-10,13,15H2,1-3H3/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHDWKFFPJFZUAT-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
572.14682

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34BrFN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
573.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)OC)N(CCCC1=CN(N=N1)CC2CCCCC2)S(=O)(=O)C3=C(C=C(C=C3)F)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)OC)N(CCCC1=CN(N=N1)CC2CCCCC2)S(=O)(=O)C3=C(C=C(C=C3)F)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.14682

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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
11  25  8
23  25  8
29  30  8
29  31  8
30  32  8
31  33  8
32  35  8
33  35  8
8  10  8
8  23  8
19  9  6

$$$$