46861531
  -OEChem-05142407342D

 55 59  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
   10.1921    1.1244    0.0000 N   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
    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
   12.6762    0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3846    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2223    0.8780    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
    9.2136    0.9182    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
    7.2566    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.6103    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.6510    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
    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
    5.3345    2.8044    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
    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
   11.7244   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3376   -0.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1956   -0.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7231    1.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8652    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7417    0.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5609    1.3974    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
    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
    7.1532    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
    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
    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
  1 27  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  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 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 31  2  0  0  0  0
 26 49  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAABgAWJAAAAwYAAAAAAAAFgB/AAAHgQYAAAADQjF3gSwwbPIAAiuAyVyVACDBIQhmhBY2Dm4dJgIYLLgkbGUIAhglgDoyAcYAAAIAACAAAAAACAAAQAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N5O2S/c30-23(15-29-22-7-2-1-6-21(22)26-27-29)28(14-17-12-13-32-16-17)20-10-8-19(9-11-20)25-24(31)18-4-3-5-18/h1-2,6-13,16,18H,3-5,14-15H2,(H,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ALKYXNDYUAXIMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
445.15724617

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.15724617

> <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  27  8
1  31  8
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
23  26  8
23  27  8
24  25  8
24  28  8
25  29  8
26  31  8
28  30  8
29  32  8
30  32  8
6  24  8
6  7  8
7  8  8
8  25  8

$$$$