ContaminantDB: Showing structure for CHEM044463: (Z)-[cyano(2,3-dichlorophenyl)methylene]carbazamidine

6509812
  -OEChem-10101915483D

23 23  0     0  0  0  0  0  0999 V2000
    1.0071    0.1192   -2.3079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -1.3662   -1.5704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.5920   -0.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.7885    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -2.5396    0.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -0.3676   -0.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    3.6466   -0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.3727    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -0.1010   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.2093    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -0.7480   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.4374    2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.9161    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    1.0609    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    2.4930   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -1.2294    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367    0.5767    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581   -0.5685    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -1.4177    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -3.2865    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -2.7962   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -0.7023   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    0.6309   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6509812

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 0.47
15 0.45
16 0.55
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.45
4 -0.45
5 -0.85
6 -0.85
7 -0.56
8 0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 5 donor
1 6 donor
1 7 acceptor
4 4 5 6 16 cation
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
006354F400000002

> <PUBCHEM_MMFF94_ENERGY>
50.1241

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16630238147792274346
12202030 40 17774163388115155118
12553582 1 18407762542979011987
12707595 3 18262798596393233315
13538477 17 18042964259727249768
13583140 156 17697275631434195642
14252887 29 18271809089428883323
14617773 55 17386849405056322356
14817 1 13822041336700874380
15501101 241 17346599702846070322
16752209 62 18116422653570551101
16945 1 18193270793673854240
18534176 82 17841998780314649628
20361792 2 18410570725666970827
20369508 70 18189884504498912115
20600515 1 18340472422769335761
20645477 70 17905037403035843143
20711985 344 18266182738295582441
21061003 4 16271652161567679406
22112679 90 18264512644568289913
228727 97 17677063364434945680
232386 152 18261382386582467691
23419403 2 11946120864466259756
23557571 272 18341887459848112752
23559900 14 18269552741877704150
25 1 14129060317787410166
31174 14 16988552507573962402
568465 68 16845577465690319542
5902787 121 18263353845343471611
6049 1 17845365562402150632
6138700 20 18048037656225104412
6442390 28 17479747013628341321
7364860 26 17978791538776973729
77492 1 17459474346877917992
81228 2 18269556044433560137
88987 49 18047744906652520040

> <PUBCHEM_SHAPE_MULTIPOLES>
308.11
5.89
2.49
1.74
2.53
2.08
0.13
-4.87
0.6
2.32
0.29
-1.93
-0.21
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.387

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044463: (Z)-[cyano(2,3-dichlorophenyl)methylene]carbazamidine

Structure for CHEM044463: (Z)-[cyano(2,3-dichlorophenyl)methylene]carbazamidine