ContaminantDB: Showing structure for CHEM009064: 4-(Butylamino)phenol

7665
  -OEChem-10091916573D

27 27  0     0  0  0  0  0  0999 V2000
   -4.6015   -0.5346   -0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    0.6893    0.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    0.3547    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.3051    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -0.6639    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    0.3844    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    0.0218   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -0.9527    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    1.4039   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -1.2598    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    1.0969   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.2350   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.0169    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.9946   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -0.9115    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.9716   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -1.3452   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -1.2718    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    1.6699    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    0.6911    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413   -0.7228   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    0.6099   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.7825    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    2.4479   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -2.3013    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    1.8994   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -1.5016   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  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  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7665

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
13
14
12
15
3
8
16
2
11
9
6
10
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 -0.15
12 0.08
19 0.4
2 -0.87
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
4 0.37
6 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001DF100000001

> <PUBCHEM_MMFF94_ENERGY>
27.6815

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18335703870793185054
12032990 46 18337112375469492907
13288520 33 18412827984041146087
13690532 89 18335138704483625575
14123238 8 18410856560246386092
17834072 33 18334860554376195668
187816 3 17385442133109397177
1986462 14 18410857633724622036
200 152 17561360677648854911
20279233 1 17846505828847952382
20645477 70 17917436359544424462
21119208 17 17894348886754749054
22485316 2 18413386532244094958
2297311 6 18201168689128857788
23402539 116 18273207600006170869
23559900 14 18340481274728444728
4214541 1 18410856525813106464
42788 4 18410575085317187148
573450 72 18189042132399234512
77779 3 18411139130513675176

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
10.15
1.22
0.6
12.1
0.08
0
-1.18
-0.33
-0.87
0
0.04
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.245

> <PUBCHEM_SHAPE_VOLUME>
140.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009064: 4-(Butylamino)phenol

Structure for CHEM009064: 4-(Butylamino)phenol