ContaminantDB: Showing structure for CHEM043784: 2-Amino-1-(3,4-methylen-dioxyphenyl)-butan (BDB)

129870
  -OEChem-10101915173D

29 30  0     1  0  0  0  0  0999 V2000
    2.4703    1.5221   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.1389    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.6185   -0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.3243    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8059   -0.9411   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.1982    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.7576   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.3717   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -1.7280    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    0.4961   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.4524    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    1.8369    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.5776    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.1134   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.7932    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.5166   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -2.0160   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.4152    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.6910   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    1.1259   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -2.6041    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325    2.8868    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    1.8169    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    1.3304    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -0.3587    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -1.6240   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -2.3223    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.8912    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.0156   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
24
9
14
18
15
21
26
8
17
25
4
12
6
23
10
11
22
7
5
20
3
2
16
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 0.08
13 -0.15
14 0.56
2 -0.36
20 0.15
21 0.15
25 0.36
26 0.36
27 0.15
3 -0.99
4 0.27
5 0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001FB4E00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5863

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17530961401723414790
10465860 228 18340210669912786618
10980938 120 18261672593079855018
11471102 22 17386006143687612331
12162725 195 18411136935394996859
12251169 10 18186800279302752835
12346645 44 18410572907214990582
12491281 212 18409453621589432466
12644460 14 17312816105099224520
14144814 61 18334290963796549631
15209294 21 18341601629869308192
15309172 13 18040432213228824771
15442244 35 18194680371685804250
15775835 57 18342743983563798569
16945 1 17968081028607290438
17844478 74 16732976509901562774
18186145 218 18409169878864643438
200 152 18336815498946099247
201361 129 18410857624944796426
20233049 118 17703504411417040856
20279233 1 15936407836517236339
20711983 171 18059857238149265605
21524375 3 18410009974415181694
22485316 2 8286203837812004191
23048698 100 18259980483471184823
23402539 116 18059563741949536103
23419403 2 15187679716889534486
23557571 272 16989123179820442529
2748010 2 17682650971269772878
276578 36 18336274461387904824
305870 269 18339927013145703383
474 4 18187649149418671085
7364860 26 18127977407860026278

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
6.82
1.78
0.98
2.62
0.15
-0.04
2.76
-1.07
0.31
-0.31
0.17
0.05
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.927

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043784: 2-Amino-1-(3,4-methylen-dioxyphenyl)-butan (BDB)

Structure for CHEM043784: 2-Amino-1-(3,4-methylen-dioxyphenyl)-butan (BDB)