ContaminantDB: Showing structure for CHEM044551: Benzamide, 4-amino-N-(3-aminophenyl)-

75870
  -OEChem-10101915513D

30 31  0     0  0  0  0  0  0999 V2000
    0.2424    2.0459   -0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.1522    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9788   -2.0761    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -1.0186    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.0070    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.3557   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.8318   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -1.1084    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8474    1.1958    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.9409   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    1.2748   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -0.9510    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.5572    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    0.7395    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -1.3973   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627    1.4321   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    0.3192   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -1.1121    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -2.0979    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    2.2077    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.6180   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    2.1832   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490    1.4032    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -2.4068   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.4207   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7717    0.4549   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836   -1.9626    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -2.9976    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -1.9588   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356   -0.4101    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 0.1
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.37
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.9
30 0.4
4 -0.9
5 0.12
6 0.09
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 8 11 12 16 17 rings
6 6 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001285E00000001

> <PUBCHEM_MMFF94_ENERGY>
74.7832

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17894351060219463677
12032990 46 18410576188496262124
12107183 9 17692254032189579363
12507560 40 18272083928660061304
12916754 54 18336549425679705785
13167823 11 18410571794723684314
13288520 33 18408887339184377599
13296908 3 18411419505324740829
13675066 3 18272646865702057457
14252887 29 17418099784913009982
15196674 1 18410856576824940004
15352361 1 18410293614002434567
15375358 24 18413671292258915942
15788980 27 17968098616044479000
17804303 29 18410858776291534637
17834072 33 18335424594787151412
17844677 252 18411425015778753385
1813 80 17385724698934201788
18186145 218 15502382252644957468
19141452 34 18413672422499868623
1986462 14 18334013882845728453
200 152 17917989464556700241
20261772 1 17988922314139795414
20279233 1 18342182145732411807
20374829 77 18334856095635613778
20645477 70 18201720613600660574
21065198 57 18413106156299055161
21065199 12 18343299279674430289
21065201 7 18187919573560463497
21267235 1 18410582789871604051
221490 88 18263370346317568545
22485316 2 18335981991062859722
23402539 116 18334008376286146396
23557571 272 18335139739439356276
23559900 14 18412820274675492384
239999 70 18343868806019399342
26918003 58 18201718431456320784
2871803 45 18333726909962914034
3268164 11 16877935023675452421
33824 294 18413387618929115950
3545911 37 18410292480600709765
42 15 18411983559068861493
4214541 1 18411136913983730209
465052 167 18343587335237539678
4921388 177 16371020632360205587
5104073 3 18342175565821435600
542803 24 14201114596178981949
559249 180 18261669277323138531
77779 3 18411419509667232817
9709674 26 18263367052299406483

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
11.95
1.78
0.65
1.63
0.03
0
3.95
-0.71
-0.89
0.02
0.1
0
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.335

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044551: Benzamide, 4-amino-N-(3-aminophenyl)-

Structure for CHEM044551: Benzamide, 4-amino-N-(3-aminophenyl)-