ContaminantDB: Showing structure for CHEM061448: N1-Phenethyl-2-[3-(4-hydroxyphenyl)propanoyl]hydrazine-1-carbothioamide

2797288
  -OEChem-09202600383D

45 46  0     0  0  0  0  0  0999 V2000
   -0.2154    3.9070    1.9707 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    1.9352   -0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -3.2185    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.3804    0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    1.8897   -1.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    2.8772   -0.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.8825   -1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    1.0907    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.3807   -2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -1.5044   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.8896    1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    0.3589    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    1.4845   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -2.4617   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -1.1231    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.9894   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.9483    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -3.0379    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -1.6992    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    2.6547    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -2.6567    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.3130   -2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -1.6247   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.9940   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -0.6600   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -1.6157   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    2.1584    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.7486    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    0.1519   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.7602   -2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    1.3698    2.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.1780    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -2.7649   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -0.3835    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.7194    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    2.0080   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.4513    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    1.5296   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.7813   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.3979    2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    3.7771   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.8039   -3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -2.6430   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.5209   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228   -3.8543    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2797288

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
49
150
64
35
62
47
122
146
138
153
26
120
65
71
111
135
6
29
130
93
74
145
119
48
7
76
22
91
101
84
16
129
17
46
104
69
140
37
30
142
117
15
14
108
136
41
85
86
60
5
131
110
147
94
152
11
79
32
82
77
133
151
12
44
27
114
78
42
97
98
132
51
66
81
39
148
80
143
116
9
105
68
107
106
126
2
102
92
21
100
57
139
23
38
88
70
59
149
75
52
141
8
34
25
118
125
96
134
144
20
121
95
89
87
53
115
90
10
123
56
99
58
67
137
72
112
43
50
124
24
3
73
103
63
83
55
4
28
18
61
128
45
13
40
19
36
54
127
31
33
154
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.38
10 -0.14
11 0.3
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.5
21 0.08
22 -0.15
23 -0.15
24 -0.15
3 -0.53
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.37
39 0.15
4 -0.73
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.45
5 -0.43
6 -0.43
7 0.14
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 10 14 15 18 19 21 rings
6 12 16 17 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12

> <PUBCHEM_CONFORMER_ID>
002AAEE800000001

> <PUBCHEM_MMFF94_ENERGY>
50.1187

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.183

> <PUBCHEM_SHAPE_FINGERPRINT>
11427363 43 17032439303690639043
12156800 1 14897431191212776882
12539773 59 17555201071760549953
12553582 1 18272089340708965041
12596599 1 18129955480770231415
12788726 201 17840017443187030177
19026451 147 17915719050692670231
238 59 18189329229182303623
35225 105 17398723262826089143
3524813 1 17686922904028533811
4409770 3 15967916897258522985
463206 1 18412829109623407433

> <PUBCHEM_SHAPE_MULTIPOLES>
471.08
6.71
4.33
2.48
3.11
2.23
-0.06
-2.04
3.92
-1.22
-2.23
0.26
-0.41
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.404

> <PUBCHEM_SHAPE_VOLUME>
271

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061448: N1-Phenethyl-2-[3-(4-hydroxyphenyl)propanoyl]hydrazine-1-carbothioamide

Structure for CHEM061448: N1-Phenethyl-2-[3-(4-hydroxyphenyl)propanoyl]hydrazine-1-carbothioamide