60158635
  -OEChem-05142408192D

 66 68  0     1  0  0  0  0  0999 V2000
    3.2688   -4.0442    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -3.0442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -0.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -3.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -3.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -0.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.0442    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7688    2.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.5442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7329   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    5.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -2.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -2.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -2.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -2.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7750   -1.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    0.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -4.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -5.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -5.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    1.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    0.9558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -6.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    3.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    2.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    5.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    6.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    6.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  6 16  2  0  0  0  0
 11  7  1  6  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 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
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  2  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgRIQAABrSjB3gY+iZIIBAKqAzT3THDCBBQxkgQY2Bm4dKgKYDLAkTGVIAhkgADYyheYgAAOAAAAAAAAAEAAAAAAAAAAgAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S)-2-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulfonyl-amino]-4-methyl-pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(2-bromophenyl)sulfonyl-[3-[1-(phenylmethyl)-4-triazolyl]propyl]amino]-4-methylpentanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>)-2-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulfonylamino]-4-methylpentanoate

> <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulfonylamino]-4-methylpentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S)-2-[(2-bromophenyl)sulfonyl-[3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]propyl]amino]-4-methyl-pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[3-(1-benzyltriazol-4-yl)propyl-(2-bromophenyl)sulfonyl-amino]-4-methyl-valeric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31BrN4O4S/c1-19(2)16-23(25(31)34-3)30(35(32,33)24-14-8-7-13-22(24)26)15-9-12-21-18-29(28-27-21)17-20-10-5-4-6-11-20/h4-8,10-11,13-14,18-19,23H,9,12,15-17H2,1-3H3/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CBGGRUSGHIFCKA-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
562.12494

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31BrN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
563.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)OC)N(CCCC1=CN(N=N1)CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)OC)N(CCCC1=CN(N=N1)CC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.12494

> <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>
20  22  8
20  23  8
21  24  8
22  25  8
23  26  8
25  28  8
26  28  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
11  7  6
8  10  8
8  24  8
9  10  8
9  21  8

$$$$