2952188
  -OEChem-04252422302D

 55 59  0     0  0  0  0  0  0999 V2000
    5.5321   -4.8988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -4.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -6.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -5.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -4.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    3.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    5.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    5.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    6.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    7.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    6.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405   -4.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329   -7.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 54  1  0  0  0  0
  8 30  2  0  0  0  0
  8 32  1  0  0  0  0
  9 32  2  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2952188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx/AAAHgQYAAAADAjF3gS3sNdrEAiqAydzdACSVgvxgJAd+CAoRJiIaKLAmZGUoAhgjgLIyAcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[4-(p-tolyl)phthalazin-1-yl]piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[4-(4-methylphenyl)-1-phthalazinyl]-1-piperazinyl]-2-(1H-1,2,4-triazol-5-ylthio)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-(1<I>H</I>-1,2,4-triazol-5-ylsulfanyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-(p-tolyl)phthalazin-1-yl]piperazino]-2-(1H-1,2,4-triazol-5-ylthio)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N7OS/c1-16-6-8-17(9-7-16)21-18-4-2-3-5-19(18)22(27-26-21)30-12-10-29(11-13-30)20(31)14-32-23-24-15-25-28-23/h2-9,15H,10-14H2,1H3,(H,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JETHZSGIMUZAHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
445.16847956

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N7OS

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)N4CCN(CC4)C(=O)CSC5=NC=NN5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)N4CCN(CC4)C(=O)CSC5=NC=NN5

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.16847956

> <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>
14  15  8
15  17  8
15  20  8
17  19  8
17  21  8
20  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
5  14  8
5  6  8
6  19  8
7  30  8
7  9  8
8  30  8
8  32  8
9  32  8

$$$$