-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathsubstances.json
197 lines (197 loc) · 8.13 KB
/
substances.json
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
{
"Explosives": [
{
"Name": "TNT",
"SMILES": "CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",
"IUPAC": "2-methyl-1,3,5-trinitrobenzene",
"CAS": "118-96-7"
},
{
"Name": "RDX",
"SMILES": "C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",
"IUPAC": "1,3,5-trinitro-1,3,5-triazinane",
"CAS": "121-82-4"
},
{
"Name": "PETN",
"SMILES": "C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]",
"IUPAC": "[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate",
"CAS": "78-11-5"
},
{
"Name": "Nitroglycerin",
"SMILES": "C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]",
"IUPAC": "1,3-dinitrooxypropan-2-yl nitrate",
"CAS": "55-63-0"
},
{
"Name": "HMX",
"SMILES": "C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",
"IUPAC": "1,3,5,7-tetranitro-1,3,5,7-tetrazocane",
"CAS": "2691-41-0"
},
{
"Name": "Barium azid",
"SMILES": "[N-]=[N+]=[N-].[N-]=[N+]=[N-].[Ba+2]",
"IUPAC": "barium(2+);diazide",
"CAS": "18810-58-7"
},
{
"Name": "Sodium Picramate",
"SMILES": "C1=C(C=C(C(=C1N)[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+]",
"IUPAC": "sodium;2-amino-4,6-dinitrophenolate",
"CAS": "831-52-7"
},
{
"Name": "Sodium 2,4-dinitrophenolate",
"SMILES": "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+]",
"IUPAC": "sodium;2,4-dinitrophenolate",
"CAS": "1011-73-0"
},
{
"Name": "TATP",
"SMILES": "CC1(OOC(OOC(OO1)(C)C)(C)C)C",
"IUPAC": "3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexaoxonane",
"CAS": "17088-37-8"
},
{
"Name": "Dinitroglycoluril",
"SMILES": "C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]",
"IUPAC": "3,6-dinitro-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione",
"CAS": "55510-04-8"
}
],
"Drugs": [
{
"Name": "Cocaine",
"SMILES": "CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC",
"IUPAC": "methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate",
"CAS": "50-36-2"
},
{
"Name": "Heroin",
"SMILES": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C",
"IUPAC": "[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate",
"CAS": "561-27-3"
},
{
"Name": "Methamphetamine",
"SMILES": "C[C@@H](CC1=CC=CC=C1)NC",
"IUPAC": "(2S)-N-methyl-1-phenylpropan-2-amine",
"CAS": "537-46-2"
},
{
"Name": "MDMA",
"SMILES": "CC(CC1=CC2=C(C=C1)OCO2)NC",
"IUPAC": "1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine",
"CAS": "42542-10-9"
},
{
"Name": "LSD",
"SMILES": "CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C",
"IUPAC": "(6aR,9R)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",
"CAS": "50-37-3"
},
{
"Name": "Cannabis",
"SMILES": "C/C/1=C\\CC(/C=C/C/C(=C/CC1)/C)(C)C",
"IUPAC": "(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene",
"CAS": "6753-98-6"
},
{
"Name": "Fentanyl",
"SMILES": "CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3",
"IUPAC": "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide",
"CAS": "437-38-7"
},
{
"Name": "Oxycodone",
"SMILES": "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O",
"IUPAC": "(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",
"CAS": "76-42-6"
},
{
"Name": "Psilocybin",
"SMILES": "CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O",
"IUPAC": "[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate",
"CAS": "520-52-5"
},
{
"Name": "Ketamine",
"SMILES": "CC(C1=CC=CC=C1)NC(=O)C2CC2",
"IUPAC": "(±)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone",
"CAS": "6740-88-1",
"Description": "Ketamine is a dissociative anesthetic used medically for anesthesia and pain relief. It is also used recreationally for its hallucinogenic and dissociative effects."
}
],
"Chemical Weapons and Poisons": [
{
"Name": "Sarin",
"SMILES": "CC(C)OP(=O)(C)F",
"IUPAC Name": "2-[fluoro(methyl)phosphoryl]oxypropane",
"CAS Number": "107-44-8",
"Description": "Sarin is a highly toxic organophosphorus compound used as a chemical weapon. It inhibits the enzyme acetylcholinesterase, causing a buildup of acetylcholine in the nervous system leading to overstimulation of muscles and potentially fatal respiratory failure."
},
{
"Name": "VX Nerve Agent",
"SMILES": "CCOP(=O)(C)SCCN(C(C)C)C(C)C",
"IUPAC Name": "N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-ylpropan-2-amine",
"CAS Number": "50782-69-9",
"Description": "VX is one of the most potent nerve agents known. It is a chemical warfare agent classified as a weapon of mass destruction. Like other nerve agents, VX inhibits acetylcholinesterase, leading to continuous stimulation of muscles, glands, and the central nervous system."
},
{
"Name": "Mustard Gas",
"SMILES": "C(CCl)SCCCl",
"IUPAC Name": "1-chloro-2-(2-chloroethylsulfanyl)ethane",
"CAS Number": "505-60-2",
"Description": "Mustard gas is a cytotoxic chemical warfare agent with the ability to form large blisters on exposed skin and in the lungs. It was widely used during World War I and causes severe, delayed injuries."
},
{
"Name": "Chlorine Gas",
"SMILES": "ClCl",
"IUPAC Name": "molecular chlorine",
"CAS Number": "7782-50-5",
"Description": "Chlorine gas is a toxic, greenish-yellow gas that is highly reactive. It was used as a chemical weapon during World War I and causes damage to the respiratory system, eyes, and skin upon exposure."
},
{
"Name": "Phosgene",
"SMILES": "C(=O)(Cl)Cl",
"IUPAC Name": "carbonyl dichloride",
"CAS Number": "75-44-5",
"Description": "Phosgene is a toxic industrial chemical and chemical weapon. It is a potent pulmonary agent that causes severe damage to the lungs. Phosgene was used extensively during World War I and is still considered a potential chemical threat."
},
{
"Name": "Hydrogen Cyanide",
"SMILES": "C#N",
"IUPAC Name": "formonitrile",
"CAS Number": "74-90-8",
"Description": "Hydrogen cyanide is a highly toxic chemical that interferes with the body's ability to use oxygen, leading to respiratory failure and death. It has been used as a chemical weapon and is also found in certain industrial processes."
},
{
"Name": "Arsenic Trioxide",
"SMILES": "[O-2].[O-2].[O-2].[As+3].[As+3]",
"IUPAC Name": "arsenic(3+);oxygen(2-)",
"CAS Number": "1327-53-3",
"Description": "Arsenic trioxide is a toxic compound of arsenic. It has been used historically as a poison and is also used in certain medical treatments for leukemia. Exposure to arsenic trioxide can cause severe health effects including cancer."
},
{
"Name": "Thallium Sulfate",
"SMILES": "[O-]S(=O)(=O)[O-].[Tl+].[Tl+]",
"IUPAC Name": "thallium(1+);sulfate",
"CAS Number": "7446-18-6",
"Description": "Thallium sulfate is a highly toxic compound used historically as a rodenticide and insecticide. Thallium poisoning can cause severe health effects including hair loss, nerve damage, and death."
},
{
"Name": "Strychnine",
"SMILES": "C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75",
"IUPAC": "(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one",
"CAS": "57-24-9"
},
{
"Name": "Tetrodotoxin",
"SMILES": "C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O",
"IUPAC": "(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol",
"CAS": "4368-28-9"
}
]
}