ContaminantDB: Showing structure for CHEM056607: 4-Amino-5-chloro-2-phenylpyridazin-3(2H)-one

613445
  -OEChem-09162619213D

23 24  0     0  0  0  0  0  0999 V2000
    4.4608    1.0529    0.2125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -2.0551   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    0.2024   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    1.4801    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -1.7617   -0.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    0.1327    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -0.9013   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.6555   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -1.0152    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.2131   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    0.5968    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.0827    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    1.1455   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    1.6507    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729   -0.0024    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -1.8609    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    2.1160   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    2.6799    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -1.9728    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    1.9853   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576   -0.0544    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   -1.6638   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -2.6755   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
613445

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.14
10 -0.15
11 0.15
12 -0.15
13 -0.15
14 0.38
15 -0.15
16 0.15
17 0.15
18 0.06
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.4
23 0.4
3 -0.11
4 -0.51
5 -0.9
6 0.12
7 0.62
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 3 4 7 8 11 14 rings
6 6 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00095C4500000001

> <PUBCHEM_MMFF94_ENERGY>
53.5312

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408600344937717509
10967382 1 18411138056096611468
10980938 120 18412826893409713550
11132069 177 18334574650676253345
11471102 20 18412822465039936157
12032990 46 18339929216511269126
12932764 1 17489577983108998849
13296908 3 18410013208504378539
13380535 76 18408602578310006003
14144814 61 18411420587899138153
14251717 144 18413666915892924223
14325111 11 18410011039561705333
15196674 1 18410292493005427299
15219456 202 18409167697163662093
15375358 24 18408601465638987881
15442244 35 18195811760492195033
15536298 74 18343021073468375662
15775835 57 18202002174191510031
16945 1 18266737076818242318
17834074 16 18407761447524675603
18175812 5 18335421248828221351
18186145 218 18201168688569441568
200 152 18060411431228743021
20201158 50 18410575050704410115
20279233 1 18335142003013234219
20645477 56 18186799158881096501
20645477 70 18271804575402515423
21501502 16 18409450267494274221
221490 88 18409176510331604194
23402539 116 18041550447199130463
23402655 69 18342729685918448093
23463225 33 18408040710429756972
23557571 272 17603579716706248829
23559900 14 18264484001758219650
2748010 2 18410856555429218526
5104073 3 18409450254535487793
53812653 166 18342735260569538408
69090 78 18411414025632377303
7364860 26 18340768131061884654
8809292 202 18260836968648670995
9709674 26 18335707173496909315

> <PUBCHEM_SHAPE_MULTIPOLES>
289.75
7.68
1.84
0.68
0.06
0.31
-0.01
-1
-0.38
0.6
0.11
-0.12
0.01
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.568

> <PUBCHEM_SHAPE_VOLUME>
160.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056607: 4-Amino-5-chloro-2-phenylpyridazin-3(2H)-one

Structure for CHEM056607: 4-Amino-5-chloro-2-phenylpyridazin-3(2H)-one