ContaminantDB: Showing structure for CHEM020692: 4-Amino-2-chloro-6,7-dimethoxyquinazoline

90235
  -OEChem-10091915023D

26 27  0     0  0  0  0  0  0999 V2000
    4.4726    1.4904    0.2435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.2331   -0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    1.5102    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    1.4052    0.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.6656   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -2.6820   -0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.6285   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.7575    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -1.2951   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.5813   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    0.7912    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    1.4470    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644   -1.2828   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.6587    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -1.7434    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    2.0516   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -2.3674   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    2.5223    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -2.9637   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -3.2281    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -0.9314    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -2.4845    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -2.2291    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    2.7538   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    2.5905   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.2523   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90235

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.08
11 0.08
12 -0.15
13 0.41
14 0.8
15 0.28
16 0.28
17 0.15
18 0.15
19 0.4
2 -0.36
20 0.4
3 -0.36
4 -0.62
5 -0.62
6 -0.9
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 6 donor
3 4 5 14 cation
3 5 6 13 cation
6 4 5 7 8 13 14 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001607B00000001

> <PUBCHEM_MMFF94_ENERGY>
80.4187

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571764685332469
10967382 1 18268147556805018412
11680986 33 18268712718814368182
12390115 104 18200330921319413688
12403259 415 18200311143226987808
12730499 353 17466219735642471925
13140716 1 18267027163088551611
13214271 11 18409724084222653348
13296908 3 18271812297811560182
13380535 21 18339088098653077537
13380535 76 18339635651032581276
13897977 150 18340484465440629141
14325111 11 18411981364625630696
14897335 6 18340478980762149900
15042514 8 17906452478532007514
15196674 1 18411699885606919960
15219456 202 18412265016855107943
15442244 35 18053383193309765738
15536298 74 18272371949715245366
16945 1 18268706289079404119
17844478 74 18335146448504975627
18186145 218 18272661134010825564
19591789 44 16316982139699797597
200 152 17989199391533809111
20510252 161 18272374208319683640
20645477 56 18187927227524897005
20645477 70 17988641839858537046
21501502 16 18411415081487339899
221490 88 18339370682048277454
22182313 1 18341341027911273727
2334 1 18411982459668139895
23366157 5 18114466652602716782
23402539 116 18116986883118440383
23402655 69 18200297815837947413
23419403 2 16830886719259486768
23463225 33 18408881841610485904
23559900 14 18268988679601963298
2748010 2 18412830153094706095
3312278 4 18342177760581553520
43471831 8 18409727383269402010
5104073 3 18410854352522498552
7364860 26 18200030617369126718
8809292 202 18263651666665270747
9709674 26 18340768126682378647

> <PUBCHEM_SHAPE_MULTIPOLES>
304.46
6.75
2.44
0.76
1.72
0.44
-0.01
-1.72
-0.44
-0.69
0.23
-0.38
0
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.63

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020692: 4-Amino-2-chloro-6,7-dimethoxyquinazoline

Structure for CHEM020692: 4-Amino-2-chloro-6,7-dimethoxyquinazoline