46861528
  -OEChem-05062405192D

 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
    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
    4.6783   -3.4172    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
    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
    5.9674   -0.6510    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
    5.9209    1.9944    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
    3.7320   -3.1124    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
    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
    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
    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
   11.8385    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1491    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5063   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4848    0.0483    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
    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
    7.1532    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
    2.8660   -0.9924    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
    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
   10.3847    1.7138    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
   11.7351    1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3137   -0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3203    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8989   -0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4022    1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  8 48  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAwYMAAAAAAAFgB/AAAHgQYAAAADAjF3gSwwbPIAAiuAyVyVACDBIQlmhBY2Dm4dNgIYLLglbGUIQhglgDoyYcYiACOAACAAAAAACAAAQAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-31)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,27,33)

> <PUBCHEM_IUPAC_INCHIKEY>
WHSQOXMSNUWORU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
467.14159610

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=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>
467.14159610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  23  8
1  27  8
11  15  8
11  16  8
13  17  8
13  21  8
14  22  8
14  23  8
15  19  8
16  20  8
17  24  8
18  19  8
18  20  8
21  25  8
22  27  8
24  26  8
25  26  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
5  13  8
5  6  8
6  7  8
7  17  8

$$$$