ContaminantDB: Showing structure for CHEM043751: N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine

124844
  -OEChem-10101915153D

32 33  0     1  0  0  0  0  0999 V2000
   -2.8533    1.6329    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -0.4906   -0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -0.7556    0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -0.2655   -0.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5271   -0.4335    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.2005   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.4862    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    0.6956    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.1470    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -1.7245    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    0.5969    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -0.6157   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -1.7966   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.6413   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.9365   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -0.8719   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    0.3189    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -1.3834    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    1.3058   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    1.5399   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.7361    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    1.6576    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    1.8279    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    2.2675    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    3.1426   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -2.6393    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.7498   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    0.3835   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -1.0372   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -1.2305   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    1.3237   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367    1.1384    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  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
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124844

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
14
47
29
40
46
7
38
27
43
35
32
22
41
17
33
15
6
8
36
42
20
13
10
30
44
45
34
3
16
2
11
39
28
37
5
31
9
21
12
18
19
24
23
1
26
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.08
12 0.08
13 -0.15
14 0.27
15 0.56
2 -0.36
21 0.36
22 0.15
26 0.15
27 0.15
3 -0.9
4 0.27
5 0.14
7 -0.14
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 9 hydrophobe
5 1 2 11 12 15 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001E7AC00000004

> <PUBCHEM_MMFF94_ENERGY>
30.6896

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 7853562479429341580
10608611 8 18339358681719527632
11715629 250 18261100911394760436
12173636 292 18409161147459920343
12932764 1 17458332044506653210
14911166 2 18411140203986506374
14993402 34 18260544511429762055
15536298 74 18411979200083504272
15775835 57 18040437663710829726
16945 1 18341035385755104947
17802600 8 18334570231244758524
17870717 6 18059029301778146046
1813 80 13542468691168041408
18186145 218 18333725823278068492
200 152 16486975068348265550
20279233 1 15841551877219296894
20361792 2 14764357058437652608
20645476 183 18333165064006381683
20645477 56 18337388360955967800
20645477 70 18060706108655541822
20653085 51 18334018310524455139
20711985 327 14117799115885973650
21119208 17 18410294692276706742
21524375 3 18260830354319874755
23402539 116 18272645706219117308
23402655 69 18408046208499618484
23557571 272 18122624117872760698
23559900 14 18273493473382774914
26918003 58 12535340190794869805
2748010 2 17907841153264642931
4028521 119 18187358831230807829
474 4 17458908274710294844
5104073 3 18410012173385502240
58051976 100 18411138047623241390
69090 78 18413103982913591774
7364860 26 18410848846469642834
74978 22 18408887364806611818
7832392 63 18334011713702828964
93112 12 18411702105915205398
9709674 26 18267868465851778606
9882013 296 10809347745402339180
9981440 41 17612311162429570976

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
8.06
1.85
0.85
2.77
0.31
0.01
1.03
-2.26
0.1
0.07
0.39
-0.01
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.94

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043751: N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine

Structure for CHEM043751: N-methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine