ContaminantDB: Showing structure for CHEM043770: 1,2-Naphthalindisulfonsäure

3015207
  -OEChem-10101915173D

26 27  0     0  0  0  0  0  0999 V2000
    0.8605    1.8180   -0.0643 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -0.7681   -0.0801 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.7399    0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -0.1891    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    1.7014    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    2.2911   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -2.1132   -0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    0.2413   -1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.2218   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.0774   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -0.8984   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -1.2218    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -2.1759   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.3380   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    1.1937   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -1.3661    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.0316    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -0.2458    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -3.0714   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -3.3458    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    2.2171   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -2.3551    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.9017   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566   -0.3713    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.4998    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -0.7614    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3015207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.49
11 -0.01
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 1.49
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
26 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.65
7 -0.65
8 -0.65
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 3 5 6 anion
4 2 4 7 8 anion
6 10 12 15 16 17 18 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
002E022700000001

> <PUBCHEM_MMFF94_ENERGY>
61.7771

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.983

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18124885555387336088
10608611 8 18411696616973368377
10967382 1 18411419548459082027
11132069 177 18338228271912277931
11680986 33 18337394958078494931
12382932 28 18340198609581283643
13132413 78 18410577266596337813
13140716 1 18411140259873757665
13172582 1 18409721850770970674
14144814 61 18409730685724426843
14178342 30 18122328345050427922
15196674 1 18410857637856110839
15442244 35 18411702049742935971
15536298 74 18272088330969553289
16945 1 18339360902075227215
17804303 29 18412267211599369911
1813 80 17096355135038364578
18186145 218 18059862757203430995
193761 8 18050850219283397847
20510252 161 18271241599858391512
20511035 2 18197499734179182590
20559304 39 18337392771844896747
20905425 154 17908424649730029518
21267235 1 18338528451477240079
21501502 16 18194962070238093647
22094290 62 18410293648599673203
2334 1 18339080513814568907
23402539 116 18270109102792475134
23419403 2 16115066488465954699
23463225 33 18335138635601001774
23558518 356 17973156524431127027
23559900 14 18343025467863569478
2748010 2 18411133636707204231
3071541 158 18334859402834291445
335352 9 18194966240703969015
350125 39 18409176523880845409
5104073 3 18410576188986776059
537710 114 18408892806139733797
53812653 166 18413103940048353859
589210 1 18050288364361936231
7364860 26 18269838777429045061
74978 22 18337393862956669455
7832392 63 18342456001442582959
81228 2 18121794824027815066

> <PUBCHEM_SHAPE_MULTIPOLES>
342.91
5.68
2.75
0.87
1.69
0.45
0.02
-0.96
-0.19
-0.55
0.01
-0.51
0.31
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.485

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043770: 1,2-Naphthalindisulfonsäure

Structure for CHEM043770: 1,2-Naphthalindisulfonsäure