960954
  -OEChem-05032420372D

 40 42  0     0  0  0  0  0  0999 V2000
    3.7320   -2.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -2.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700   -2.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6700    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
960954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIYAAAADgqBliAywLLAAACqASVyUACSBAQhFwAYmCEwdpgIYKLB09HEJAhgnADIyAcQAAAAAADAAAYAADAAAYAADAAAYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-chloro-2-phenyl-benzotriazol-5-yl)-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-chloro-2-phenyl-5-benzotriazolyl)-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-chloro-2-phenylbenzotriazol-5-yl)-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-chloranyl-2-phenyl-benzotriazol-5-yl)-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-chloro-2-phenyl-benzotriazol-5-yl)-2,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN4O/c1-17(2,3)16(23)19-13-10-15-14(9-12(13)18)20-22(21-15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IYVAHKSWZJLZKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
328.1090889

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
328.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)NC1=CC2=NN(N=C2C=C1Cl)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)NC1=CC2=NN(N=C2C=C1Cl)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
59.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.1090889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  14  8
12  16  8
13  14  8
13  15  8
15  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
4  5  8
4  6  8
5  13  8
6  15  8

$$$$