60158637
  -OEChem-04262405442D

 69 71  0     1  0  0  0  0  0999 V2000
    3.2688   -4.5010    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -3.5010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -3.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -3.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -2.5010    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7688    2.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -2.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7329   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -5.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -5.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -2.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -2.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359   -1.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -2.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -1.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -0.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -3.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -2.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7750   -1.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190   -1.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990   -0.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -1.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -0.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -1.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -4.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -6.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -6.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    3.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    2.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    1.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1129    0.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009   -7.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    3.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    5.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    6.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    7.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    6.7532    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 28  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 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  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 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 26 56  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgRIQAABrSjB3gY+iZIIBAKqAzT3THDCBBQxkgQY2Bm4dKgKYDLAkTGVIAhkgADYyheYgAAOQAAAAAAAAECAAAAAAAAAgAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>)-2-[(2-bromophenyl)sulfonyl-[3-[1-[(4-methylphenyl)methyl]triazol-4-yl]propyl]amino]-4-methylpentanoate

> <PUBCHEM_IUPAC_NAME>
methyl (2S)-2-[(2-bromophenyl)sulfonyl-[3-[1-[(4-methylphenyl)methyl]triazol-4-yl]propyl]amino]-4-methylpentanoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33BrN4O4S/c1-19(2)16-24(26(32)35-4)31(36(33,34)25-10-6-5-9-23(25)27)15-7-8-22-18-30(29-28-22)17-21-13-11-20(3)12-14-21/h5-6,9-14,18-19,24H,7-8,15-17H2,1-4H3/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PZCMIJGRSRMNCF-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
576.14059

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33BrN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
577.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C=C(N=N2)CCCN(C(CC(C)C)C(=O)OC)S(=O)(=O)C3=CC=CC=C3Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C=C(N=N2)CCCN([C@@H](CC(C)C)C(=O)OC)S(=O)(=O)C3=CC=CC=C3Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.14059

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  29  8
26  29  8
30  31  8
30  32  8
31  34  8
32  35  8
33  34  8
33  35  8
11  7  6
8  10  8
8  24  8
9  10  8
9  21  8

$$$$