Add nitrosamine

OpenChemistry · Jan 1, 2024 · 5ff38c8 · 5ff38c8
1 parent f5b9b1d
commit 5ff38c8
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diff --git a/groups/nitrogen/groups.smi b/groups/nitrogen/groups.smi
@@ -23,3 +23,4 @@ C(=O)N amide
 N=C(C)N amidine
 N=C(N)N guanidine
 C(=O)N(C)O hydroxamic acid
+N(N=O)C nitrosamine
diff --git a/groups/nitrogen/nitrosamine.cjson b/groups/nitrogen/nitrosamine.cjson
@@ -0,0 +1,102 @@
+{
+  "chemicalJson": 1,
+  "atoms": {
+    "coords": {
+      "3d": [
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+        0.6282,
+        0.2452,
+        -1.4019,
+        0.2572,
+        0.9039,
+        -2.0272,
+        -0.7939,
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+        2.1488,
+        -0.1472,
+        0.7602,
+        1.2712,
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+        0.6195,
+        -0.0602,
+        1.1944,
+        0.2332,
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+        0.6602
+      ]
+    },
+    "elements": {
+      "number": [
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+        6,
+        1,
+        1,
+        1
+      ]
+    },
+    "formalCharges": [
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+      0,
+      0,
+      0,
+      0,
+      0,
+      0,
+      0
+    ]
+  },
+  "partialCharges": {
+    "Gasteiger": [
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0,
+      0.0
+    ]
+  },
+  "bonds": {
+    "connections": {
+      "index": [
+        0,
+        1,
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+    },
+    "order": [
+      1,
+      1,
+      2,
+      1,
+      1,
+      1,
+      1
+    ]
+  },
+  "properties": {
+    "name": "",
+    "totalCharge": 0,
+    "totalSpinMultiplicity": 2,
+    "totalEnergy": 0.0
+  }
+}
diff --git a/groups/nitrogen/nitrosamine.png b/groups/nitrogen/nitrosamine.png