ContaminantDB: Showing structure for CHEM016195: 7-Methylpyrido[3,4-c]psoralen

55432
  -OEChem-10091911203D

28 31  0     0  0  0  0  0  0999 V2000
   -0.5187    1.9158    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    0.3197   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    2.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -1.1410   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.4819    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    0.8473    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    1.2313    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.1551    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.7409    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.4940    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.3387    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.6636   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -1.8765   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.7386    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -2.0272    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -0.9364   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    0.0927   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -2.1708   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -2.5466    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    3.1708    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.7761   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1694   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -2.9492   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.9256    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -0.9964   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    0.8984   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -3.1570   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55432

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
11 -0.15
12 0.09
13 0.14
14 -0.15
15 0.63
16 -0.15
17 -0.01
18 0.16
19 0.16
2 -0.28
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.62
6 0.08
7 -0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 2 8 9 14 17 rings
6 1 5 6 10 12 15 rings
6 4 10 12 16 18 19 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000D88800000001

> <PUBCHEM_MMFF94_ENERGY>
58.3287

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124852614027634322
10493431 412 17982459196203784537
10608611 8 18411415120157973768
10616163 171 18411984637106172566
10967382 1 18122626325280059846
1100329 8 17399230850851895051
11578080 2 17273393149665078009
11806522 49 18408322211461075550
12403259 226 18411414029225815553
13140716 1 18338806718482269315
13221675 6 18410573985167580723
138480 1 15023866644473346180
14178342 30 18265600023182090752
14223421 5 18339074998929147160
14790565 3 17691695480436721168
15042514 8 18121777223705958370
15196674 1 18410856559724218092
15375462 6 18266459995477121916
15442244 35 18410293571279614986
15536298 74 18342175630525493040
16945 1 18410575067499059973
17492 89 18410293622730461186
17802600 8 18411415120136647392
17804303 29 18412549798956675588
18186145 218 17603856853850268979
19141452 34 18273217521533988407
200 152 18131624604441751671
20510252 161 18272089344787687289
20645477 70 18339077215216869495
21267235 1 18410583915517266331
21501502 16 18410581698949975836
21634736 98 18337112366589382070
221490 88 18336271253026456666
23184049 29 18411703200804805356
2334 1 18122626316653169511
23366157 5 18041559251993188244
23402539 116 18342730811247196511
23463225 33 18411139172793487223
23557571 272 18200883876967748526
23558518 356 18333736835759241113
23559900 14 18412256259765204536
2748010 2 18266455597377778805
2871803 45 18334851731880529079
335352 9 18410856512907008565
34934 24 18191863427522465482
350125 39 18410579495705761921
4214541 1 18338798914341861414
4409770 3 17392463408554526708
5104073 3 18340204103240036298
7364860 26 18268992149713862536
7832392 63 18266457616191840440
8809292 202 18333734645262519243
9709674 26 18412268319764684166
9981440 41 17614281499845570240

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
7.68
2.77
0.6
1.09
1.1
0
-2.77
0
-0.58
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.852

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016195: 7-Methylpyrido[3,4-c]psoralen

Structure for CHEM016195: 7-Methylpyrido[3,4-<i>c</i>]psoralen