69483820
  -OEChem-04192418382D

 47 50  0     0  0  0  0  0  0999 V2000
    2.0000   -4.3980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    4.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    3.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    1.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -2.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -1.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    4.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    3.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    2.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    2.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    2.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    4.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    4.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    4.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    4.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -1.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -0.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    0.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -2.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228    2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 21  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 21  1  0  0  0  0
  8 44  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69483820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAWIAAAAwQAAAAAAAAFgB8AAAHgIYAAAADgrBFyQz0LfrkACoASZmdACSgC2hF6APmaA4dpiIaKLB25GUIAhongLIyCcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-tert-butyl-8-[2-(6-chloro-1H-benzimidazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-tert-butyl-8-[2-(6-chloro-1H-benzimidazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-<I>tert</I>-butyl-8-[2-(6-chloro-1<I>H</I>-benzimidazol-2-yl)ethylamino]-2<I>H</I>-[1,2,4]triazolo[4,3-a]pyrazin-3-one

> <PUBCHEM_IUPAC_NAME>
6-tert-butyl-8-[2-(6-chloro-1H-benzimidazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-tert-butyl-8-[2-(6-chloranyl-1H-benzimidazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-tert-butyl-8-[2-(6-chloro-1H-benzimidazol-2-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20ClN7O/c1-18(2,3)13-9-26-16(24-25-17(26)27)15(23-13)20-7-6-14-21-11-5-4-10(19)8-12(11)22-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,23)(H,21,22)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CWFQMQAEDAQIAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
385.1417860

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20ClN7O

> <PUBCHEM_MOLECULAR_WEIGHT>
385.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CN2C(=NNC2=O)C(=N1)NCCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CN2C(=NNC2=O)C(=N1)NCCC3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
97.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.1417860

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  15  8
16  17  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  15  8
3  17  8
3  21  8
4  11  8
4  16  8
6  17  8
6  8  8
7  20  8
7  22  8
8  21  8
9  20  8
9  23  8

$$$$