46861530
  -OEChem-04232412102D

 52 56  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
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   12.7890    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    8.9030   -0.0323    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
    7.2566    0.5058    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
    7.5673    1.4563    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
    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
   11.5580    1.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016   -0.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4087    0.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2551    1.7806    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
    9.3170   -0.4938    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
    7.7318   -0.8278    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
    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
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    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 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  8 24  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
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 25 30  2  0  0  0  0
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 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  1  0  0  0  0
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 29 31  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46861530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAGAAAAWJAAAAwYAAAAAAAAFgB/AAAHgQYAAAADQjF3gSwwbPIAAiuAyVyVACDBIQhmhBY2Dm4dJgIYLLgkbGUIAhglgDoyAcQAAAIAACAAAAAACAAAQAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OCKMJWOFMCSMEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
431.14159610

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.14159610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  30  8
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
22  25  8
22  27  8
23  24  8
23  26  8
24  28  8
25  30  8
26  29  8
28  31  8
29  31  8
6  23  8
6  7  8
7  8  8
8  24  8

$$$$