46861529
  -OEChem-04192418322D

 57 60  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
   10.5493   -0.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.3953    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
   10.1921    1.1244    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
    4.6783   -3.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385    0.5864    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
   12.8170    0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2566    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2136    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5673    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9209    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1124    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
    2.8660   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.8742    3.3018    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
   12.9448    0.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4237    0.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6891    1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725   -0.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6514   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2389    1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5044    2.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256    1.4370    0.0000 H   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
   10.3847    1.7138    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
    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
    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
    7.3735    1.9365    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
    4.7145    2.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8024    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
    1.4631   -3.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46861529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgQYAAAADgjF3gSywbPIAAiuAyVyVACDBIQhmhBY2Dm4dJgIYKLgkbGUIAhglgDoyAcQAAAIAACAAAAAACAAAQAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl)amino]phenyl]-2,2-dimethylpropanamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]-2,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N5O2S/c1-24(2,3)23(31)25-18-8-10-19(11-9-18)28(14-17-12-13-32-16-17)22(30)15-29-21-7-5-4-6-20(21)26-27-29/h4-13,16H,14-15H2,1-3H3,(H,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
TVLQALFGTUDNSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
447.17289623

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
447.6

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

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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.17289623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  31  8
14  19  8
14  20  8
16  21  8
16  22  8
19  21  8
20  22  8
23  26  8
23  28  8
24  25  8
24  27  8
25  29  8
26  31  8
27  30  8
29  32  8
30  32  8
6  24  8
6  7  8
7  8  8
8  25  8

$$$$