ContaminantDB: Showing structure for CHEM045756: 9-Acridinecarboxylic acid

94721
  -OEChem-10101916403D

26 28  0     0  0  0  0  0  0999 V2000
   -0.0016   -2.8119   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.9981    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.9401   -0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.1365    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.1368    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8298    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    1.2676   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    1.2674   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -0.8073    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.8078    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    1.9636   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    1.9631   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.0881    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -0.0888    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.2964    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    1.3002   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    1.2995   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.8921    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.8926    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    3.0520   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    3.0516   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -0.6083    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -0.6093    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    1.8710   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    1.8701   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -3.7928   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.63
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.62
6 0.09
7 0.31
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 15 anion
6 3 4 5 6 7 8 rings
6 4 7 9 11 13 16 rings
6 5 8 10 12 14 17 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>
1

> <PUBCHEM_CONFORMER_ID>
0001720100000001

> <PUBCHEM_MMFF94_ENERGY>
62.1994

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.642

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17113537009713699891
10608611 8 18410290302604417453
10967382 1 18410855421478763384
11132069 177 18411695474142984504
11471102 20 18338230454035408085
12035759 4 18056167316087409775
12553582 1 16968866043984180542
12592029 89 18335141942825819771
13140716 1 18410573942202233344
13380535 76 18410856559639822051
15042514 8 18265052629110040082
15196674 1 18410575088958338537
15309172 13 18410863169779315073
15536298 74 18343301453260249716
16945 1 18334012791486165835
18186145 218 18272661120872683608
193761 8 17689997834377153840
19591789 44 18410294709203673578
20510252 161 18272091620930943865
20645476 183 17823154473800757630
20645477 70 18268423530545814757
20905425 154 17836085576599381982
21267235 1 18410583885051081418
21501502 16 18122339353193661748
21524375 3 18411417314870359779
2334 1 18410855494498839433
23402539 116 18271234006398507548
23419403 2 14031207029868534353
23463225 33 18335417920302452200
23559900 14 18272093855500925492
238 59 17685171077395060453
25 1 18339081492903725085
2748010 2 18410015437560899677
2871803 45 18410284827179848751
335352 9 18050285860353798573
4072396 5 18190439594144957545
43471831 8 18335135349956223915
5104073 3 18410293609713152265
528886 8 18411131424704257257
54173680 148 18048318048151891114
6138700 20 18123194498742674486
633830 44 18272374131089627453
69090 78 18341608269434871916
7364860 26 18125722279520227711
81228 2 17833535074568398745
9709674 26 18269842080807561110

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
5.63
2.85
0.71
0
1.65
0.03
-2.55
-0.03
0
0
0
0.31
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.799

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045756: 9-Acridinecarboxylic acid

Structure for CHEM045756: 9-Acridinecarboxylic acid