ContaminantDB: Showing structure for CHEM020392: 1,4-Dichlorophthalazine

78490
  -OEChem-10091914513D

16 17  0     0  0  0  0  0  0999 V2000
    1.2054   -3.0504   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    3.0515   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -0.6788    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.6803   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -0.7014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    0.7014    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -1.3969   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    1.3956    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.3406    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -0.6979   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    0.6957    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -2.4826   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    2.4814    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -1.2406   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    1.2376    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78490

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.49
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.18
3 -0.31
4 -0.31
7 -0.15
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 4 5 6 9 10 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_CONFORMER_ID>
0001329A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.8573

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.923

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338797930588642015
10967382 1 18266459815040918663
12423570 1 16908882762408273231
12524768 44 18126285233826762039
13380535 76 17836643394098669164
14648413 74 18408041818821580289
16945 1 18410573989694331781
17990270 104 18410291376488250587
193761 8 18410573981215166981
20871998 184 16542439176433885036
21040471 1 17906172111213253760
22802520 49 17261905623903166084
2334 1 17978228592933571941
23552423 10 18410575110738915863
241688 4 17906171754630546913
2748010 2 18048600609865811567
5084963 1 18058735847773422089
66348 1 18267867172776205807
7364860 26 18413108359469299072
81228 2 17472416556461619200

> <PUBCHEM_SHAPE_MULTIPOLES>
240.73
3.25
3.21
0.61
1.46
0.02
0
-0.02
0
-1.96
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.099

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020392: 1,4-Dichlorophthalazine

Structure for CHEM020392: 1,4-Dichlorophthalazine