ContaminantDB: Showing structure for CHEM016190: N'-Nitrosoanatabine (NAT)

51291
  -OEChem-10091911203D

25 26  0     1  0  0  0  0  0999 V2000
    1.0160    2.7486    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.7432   -0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.8998   -0.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -0.2667   -1.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.4358   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0836   -1.7236    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -0.3076   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.5683   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -1.8335    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.7870    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -0.1277    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -0.3712   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -0.0156    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -0.0911    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -0.5708   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -2.5970   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.7944    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    1.3062    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.7594   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.7925    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -0.9091    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.0626    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -0.5117   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    0.1284    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -0.0087    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51291

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.16
10 -0.29
11 -0.15
12 0.16
13 -0.15
14 0.16
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.01
4 -0.62
5 0.41
6 0.14
7 -0.14
8 0.41
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000C85B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.844

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412546483479572702
104564 63 18195818366521323700
10980938 120 18410294718136194230
11031198 65 18187653534680260526
11471102 20 18335136492375086175
11578080 2 17485607582207504257
13538477 17 17632009849242958559
13581323 91 16630525128922320111
14144814 61 18343866606204807287
14251717 144 18409444795321168142
14993402 34 18273214192385474222
15219456 202 17676490557389103327
15775835 57 18340209703450186708
16945 1 18410012160569184142
17357990 137 17559422251776853961
17844478 74 17676213446178202367
19049666 15 17677040231714533797
20201158 50 17967534532267502266
20279233 1 17458063759237663899
20361792 2 18341889645653864646
20645477 70 18262227820656295823
21061003 4 18262244330430920963
21639500 275 18337945813377416093
22112679 90 17417817274559212417
23388829 49 18272371940698198864
23559900 14 16515679984471944618
2748010 2 18193546775603495956
3286 77 18260833730427861427
568465 68 17895491274951630594
63268167 104 18411698815748639080
6992083 37 18060420179423198671
74978 22 18342177825079824999
77492 1 17917993871261828047
81228 2 17758960320673796624

> <PUBCHEM_SHAPE_MULTIPOLES>
267.3
5.57
1.83
1.06
1.34
1.11
-0.01
-1.18
-0.12
-1.64
-0.22
0.86
-0.06
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.182

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016190: N'-Nitrosoanatabine (NAT)

Structure for CHEM016190: <i>N</i>'-Nitrosoanatabine (NAT)