ContaminantDB: Showing structure for CHEM061234: N-Isopropyl-N'-[2-(4-pyridyl)ethyl]thiourea

2797870
  -OEChem-09192621363D

32 32  0     0  0  0  0  0  0999 V2000
    2.5093    2.4578   -1.0509 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470   -0.0717   -0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    0.9185    0.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -1.6967   -0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.3668    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.9641   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    1.9548    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    0.6753   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -1.4219    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -2.4808   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.0541   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.3471   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    0.5364    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608   -1.5099   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -0.6661    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -1.5403    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.7979    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    2.1632   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    2.9354    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    1.7561    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    0.0343   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    0.0460    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -2.3920    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.2658    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.6457    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -2.4450   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -3.4644   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -2.3892   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677   -0.2589   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    1.3257    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.3489   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -0.8370    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2797870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
73
41
110
18
101
115
65
104
103
68
4
79
96
99
32
46
74
106
31
50
28
34
11
86
113
13
88
63
54
35
20
9
3
12
78
67
22
100
82
107
8
85
72
19
29
6
58
56
42
80
108
62
76
14
5
102
84
75
90
70
17
112
36
97
7
15
30
109
33
16
47
21
66
57
38
43
25
105
26
10
98
71
91
89
60
39
27
1
114
48
87
77
24
81
44
111
45
95
69
64
23
94
117
92
40
55
61
53
37
93
51
116
52
59
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.38
11 0.5
12 -0.15
13 -0.15
14 0.16
15 0.16
2 -0.73
21 0.37
22 0.37
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
4 -0.62
5 0.3
6 0.14
7 0.3
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
3 5 9 10 hydrophobe
6 4 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002AB12E00000002

> <PUBCHEM_MMFF94_ENERGY>
28.8302

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.487

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18341331106705637666
12553582 1 18342737442022365670
14251705 54 18412827949855961702
15375462 189 18269844257960555633
18522851 12 18270413796425184565
19422 9 18411146856848825385
20291156 8 18338519625572277606
20442098 301 18272366456046067334
20645477 70 18335414707819882823
20671657 53 17822567218664402680
21452121 199 18336248107579729944
21634736 98 18409456868948763502
22445834 79 18056482974697986573
2255824 54 18193560201508343420
23463225 33 18342181072212088453
23532345 88 18260265265541344364
23598291 2 18190762846279631820

> <PUBCHEM_SHAPE_MULTIPOLES>
297.6
6.95
2.85
1.19
0.97
0.3
-0.15
-3.73
-0.55
-2.07
0.46
-0.42
-0.16
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.383

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061234: N-Isopropyl-N'-[2-(4-pyridyl)ethyl]thiourea

Structure for CHEM061234: N-Isopropyl-N'-[2-(4-pyridyl)ethyl]thiourea