46861534
  -OEChem-05112410462D

 58 61  0     0  0  0  0  0  0999 V2000
    5.9237    3.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6353   -1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5458    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1527   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7955    0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -3.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    3.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.3359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0915    0.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    1.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9800   -0.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7376   -0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    2.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -0.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6912   -1.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5667   -1.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6141   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3848    0.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881    1.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062    1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -1.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    3.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 33  2  0  0  0  0
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  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8 21  1  0  0  0  0
  8 33  1  0  0  0  0
  8 55  1  0  0  0  0
  9 20  1  0  0  0  0
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 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 14 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46861534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgQYAAAADQjl3gayybPIBAiuAyVyXACDBIQhmhBY2Di4dJkIYKLgkbGcIAhglgDoyAcQAAAIAACAAAAAACAAAQAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isobutyl N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl)amino]phenyl]carbamic acid 2-methylpropyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropyl <I>N</I>-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]carbamate

> <PUBCHEM_IUPAC_NAME>
2-methylpropyl N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]carbamic acid isobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N5O3S/c1-17(2)15-32-24(31)25-19-7-9-20(10-8-19)28(13-18-11-12-33-16-18)23(30)14-29-22-6-4-3-5-21(22)26-27-29/h3-12,16-17H,13-15H2,1-2H3,(H,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
SRIMVHISFZVSTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
463.16781085

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
463.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.16781085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1  28  8
1  32  8
12  17  8
12  18  8
15  27  8
15  28  8
16  20  8
16  26  8
17  22  8
18  23  8
20  29  8
21  22  8
21  23  8
26  30  8
27  32  8
29  31  8
30  31  8
6  16  8
6  7  8
7  9  8
9  20  8

$$$$