Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O
InChiKey
PSTNSIKFKNCGHB-CQSZACIVSA-N
Route Signature
80b9bfb1cbf6dc7253b4809ccc993ce6b7e8e52f2dbe2cda0387841056d94446
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0348f5bdd171633ab4fff5c9",
"signature": "80b9bfb1cbf6dc7253b4809ccc993ce6b7e8e52f2dbe2cda0387841056d94446",
"contentHash": "a83c4bf8ab57f9e8896569f2394ae880e789e84d9b49e1ee3db9963924932614",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_1158026a4c5ba94232994ba4",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00215",
"moleculeId": "sa_637088015440fdb9ec6d16b2",
"smiles": "CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_637088015440fdb9ec6d16b2",
"inchikey": "PSTNSIKFKNCGHB-CQSZACIVSA-N",
"smiles": "CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17098",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_637088015440fdb9ec6d16b2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_637088015440fdb9ec6d16b2",
"inchikey": "PSTNSIKFKNCGHB-CQSZACIVSA-N",
"smiles": "CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O"
},
"smiles": "CNC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O",
"reactionStepId": "sa_947bb2335268dee9bc79c6a0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0719;1147154\",\"rsmi\":\"C=CC[N:2]([CH3:1])[CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([NH:11][C:12](=[O:13])[CH2:14][c:15]3[cH:16][c:17]([F:18])[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([CH3:27])[cH:28][cH:29][c:30]2[c:31]1=[O:32]>CN1C(=O)CC(=O)N(C)C1=O.ClCCl.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][NH:2][CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([NH:11][C:12](=[O:13])[CH2:14][c:15]3[cH:16][c:17]([F:18])[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([CH3:27])[cH:28][cH:29][c:30]2[c:31]1=[O:32]\"},\"mapped_reaction_smiles\":\"C=CC[N:2]([CH3:1])[CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([NH:11][C:12](=[O:13])[CH2:14][c:15]3[cH:16][c:17]([F:18])[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([CH3:27])[cH:28][cH:29][c:30]2[c:31]1=[O:32]>CN1C(=O)CC(=O)N(C)C1=O.ClCCl.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][NH:2][CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([NH:11][C:12](=[O:13])[CH2:14][c:15]3[cH:16][c:17]([F:18])[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]3)[c:26]([CH3:27])[cH:28][cH:29][c:30]2[c:31]1=[O:32]\"}",
"reactionStep": {
"id": "sa_947bb2335268dee9bc79c6a0",
"reactionHash": "ed0c25975cf2b75a8593a5267b5de0edf4087c25ca09b4a40842839362285c93"
},
"children": [
{
"id": "17099",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_f0e5fe840a5d22d6be5bfbe8",
"parentId": "17098",
"isLeaf": false,
"molecule": {
"id": "sa_f0e5fe840a5d22d6be5bfbe8",
"inchikey": "AQWBOPTZKNLNOV-QGZVFWFLSA-N",
"smiles": "C=CCN(C)C[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O"
},
"smiles": "C=CCN(C)C[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O",
"reactionStepId": "sa_cb5022fbb96d61e29bec26e9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0716;1147153\",\"rsmi\":\"CS(=O)(=O)O[CH2:6][C@@H:7]([CH3:8])[n:9]1[cH:10][cH:11][c:12]2[c:13]([NH:14][C:15](=[O:16])[CH2:17][c:18]3[cH:19][c:20]([F:21])[c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]3)[c:29]([CH3:30])[cH:31][cH:32][c:33]2[c:34]1=[O:35].[CH2:1]=[CH:2][CH2:3][NH:4][CH3:5]>CCN(CC)CC.ClCCl>[CH2:1]=[CH:2][CH2:3][N:4]([CH3:5])[CH2:6][C@@H:7]([CH3:8])[n:9]1[cH:10][cH:11][c:12]2[c:13]([NH:14][C:15](=[O:16])[CH2:17][c:18]3[cH:19][c:20]([F:21])[c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]3)[c:29]([CH3:30])[cH:31][cH:32][c:33]2[c:34]1=[O:35]\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:6][C@@H:7]([CH3:8])[n:9]1[cH:10][cH:11][c:12]2[c:13]([NH:14][C:15](=[O:16])[CH2:17][c:18]3[cH:19][c:20]([F:21])[c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]3)[c:29]([CH3:30])[cH:31][cH:32][c:33]2[c:34]1=[O:35].[CH2:1]=[CH:2][CH2:3][NH:4][CH3:5]>CCN(CC)CC.ClCCl>[CH2:1]=[CH:2][CH2:3][N:4]([CH3:5])[CH2:6][C@@H:7]([CH3:8])[n:9]1[cH:10][cH:11][c:12]2[c:13]([NH:14][C:15](=[O:16])[CH2:17][c:18]3[cH:19][c:20]([F:21])[c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]3)[c:29]([CH3:30])[cH:31][cH:32][c:33]2[c:34]1=[O:35]\"}",
"reactionStep": {
"id": "sa_cb5022fbb96d61e29bec26e9",
"reactionHash": "9de1d5c8788c1dd6c16c659e004530e328626a42dfe558b992d8433cafaeee6a"
},
"children": [
{
"id": "17100",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_1a6eefecb1fecd664e4de680",
"parentId": "17099",
"isLeaf": true,
"molecule": {
"id": "sa_1a6eefecb1fecd664e4de680",
"inchikey": "IOXXVNYDGIXMIP-UHFFFAOYSA-N",
"smiles": "C=CCNC"
},
"smiles": "C=CCNC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17101",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_4693921a3c7d78d710d13bed",
"parentId": "17099",
"isLeaf": false,
"molecule": {
"id": "sa_4693921a3c7d78d710d13bed",
"inchikey": "OZNWSPXRSIWRAQ-CQSZACIVSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)COS(C)(=O)=O)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"smiles": "Cc1ccc2c(=O)n([C@H](C)COS(C)(=O)=O)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1",
"reactionStepId": "sa_827d07ac16e6f178658b89b0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0715;1147152\",\"rsmi\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:17][cH:18][c:19]2[c:20]1[NH:21][C:22](=[O:23])[CH2:24][c:25]1[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18][c:19]2[c:20]1[NH:21][C:22](=[O:23])[CH2:24][c:25]1[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1\"},\"mapped_reaction_smiles\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:17][cH:18][c:19]2[c:20]1[NH:21][C:22](=[O:23])[CH2:24][c:25]1[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18][c:19]2[c:20]1[NH:21][C:22](=[O:23])[CH2:24][c:25]1[cH:26][c:27]([F:28])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_827d07ac16e6f178658b89b0",
"reactionHash": "c3b89f4c44ceeea14d415848f48d4d3d42af5d3cb7a152e95c52a1e85ffa1f05"
},
"children": [
{
"id": "17102",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_01b7175431f65eb5cd2b2ad5",
"parentId": "17101",
"isLeaf": false,
"molecule": {
"id": "sa_01b7175431f65eb5cd2b2ad5",
"inchikey": "JECILOFRRYCNDH-CYBMUJFWSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"smiles": "Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1",
"reactionStepId": "sa_85c84f97a7f21625dd88401b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0636;1147133\",\"rsmi\":\"CC(=O)[O:12][CH2:11][C@H:9]([n:8]1[c:6](=[O:7])[c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:16]([NH:17][C:18](=[O:19])[CH2:20][c:21]3[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]3)[c:15]2[cH:14][cH:13]1)[CH3:10]>CO.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:13][cH:14][c:15]2[c:16]1[NH:17][C:18](=[O:19])[CH2:20][c:21]1[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"CC(=O)[O:12][CH2:11][C@H:9]([n:8]1[c:6](=[O:7])[c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:16]([NH:17][C:18](=[O:19])[CH2:20][c:21]3[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]3)[c:15]2[cH:14][cH:13]1)[CH3:10]>CO.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:13][cH:14][c:15]2[c:16]1[NH:17][C:18](=[O:19])[CH2:20][c:21]1[cH:22][c:23]([F:24])[c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_85c84f97a7f21625dd88401b",
"reactionHash": "d8ba55b71a9fe5c587b3d6c77776610e0a4203f685abba3a76e500e7fa843519"
},
"children": [
{
"id": "17103",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_7df3b0e3e797adb27f3ff158",
"parentId": "17102",
"isLeaf": false,
"molecule": {
"id": "sa_7df3b0e3e797adb27f3ff158",
"inchikey": "QEQPNTNKUUTQEZ-CQSZACIVSA-N",
"smiles": "CC(=O)OC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O"
},
"smiles": "CC(=O)OC[C@@H](C)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C)ccc2c1=O",
"reactionStepId": "sa_94e4477dcce271936821fae4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0634;1147132\",\"rsmi\":\"O[C:14](=[O:15])[CH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1.[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH2:13])[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH:13][C:14](=[O:15])[CH2:16][c:17]3[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]\"},\"mapped_reaction_smiles\":\"O[C:14](=[O:15])[CH2:16][c:17]1[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1.[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH2:13])[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH:13][C:14](=[O:15])[CH2:16][c:17]3[cH:18][c:19]([F:20])[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]3)[c:28]([CH3:29])[cH:30][cH:31][c:32]2[c:33]1=[O:34]\"}",
"reactionStep": {
"id": "sa_94e4477dcce271936821fae4",
"reactionHash": "9132f2dfcb897a82e2380a449acdc82b8cfd857457ff54698264352b9241b1eb"
},
"children": [
{
"id": "17104",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_8c336bdd3a1e195991fa2b1b",
"parentId": "17103",
"isLeaf": false,
"molecule": {
"id": "sa_8c336bdd3a1e195991fa2b1b",
"inchikey": "CSYXMJDWYPPQIQ-SNVBAGLBSA-N",
"smiles": "CC(=O)OC[C@@H](C)n1ccc2c(N)c(C)ccc2c1=O"
},
"smiles": "CC(=O)OC[C@@H](C)n1ccc2c(N)c(C)ccc2c1=O",
"reactionStepId": "sa_6e96d0a87bd97bf9ea04a87f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0547;1147102\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:11]2[cH:10][cH:9][n:8]([C@@H:6]([CH2:5][O:4][C:2]([CH3:1])=[O:3])[CH3:7])[c:19](=[O:20])[c:18]2[cH:17][cH:16][c:14]1[CH3:15]>CCO.O.Cl.[Fe].N>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH2:13])[c:14]([CH3:15])[cH:16][cH:17][c:18]2[c:19]1=[O:20]\"},\"mapped_reaction_smiles\":\"O=[N+:13]([O-])[c:12]1[c:11]2[cH:10][cH:9][n:8]([C@@H:6]([CH2:5][O:4][C:2]([CH3:1])=[O:3])[CH3:7])[c:19](=[O:20])[c:18]2[cH:17][cH:16][c:14]1[CH3:15]>CCO.O.Cl.[Fe].N>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([NH2:13])[c:14]([CH3:15])[cH:16][cH:17][c:18]2[c:19]1=[O:20]\"}",
"reactionStep": {
"id": "sa_6e96d0a87bd97bf9ea04a87f",
"reactionHash": "27221d608a2b232450f2fb525069a18bd84aaec90e949e6fce6f3d50c35c0ef2"
},
"children": [
{
"id": "17105",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_52ea7311b21cd2390465ba66",
"parentId": "17104",
"isLeaf": false,
"molecule": {
"id": "sa_52ea7311b21cd2390465ba66",
"inchikey": "ZNZVHQMITHAORJ-SNVBAGLBSA-N",
"smiles": "CC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])c(C)ccc2c1=O"
},
"smiles": "CC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])c(C)ccc2c1=O",
"reactionStepId": "sa_c2e5ff64c133e771ee9f3939",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0544;1147101\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[c:16]([CH3:17])[cH:18][cH:19][c:20]2[c:21]1=[O:22]>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[c:16]([CH3:17])[cH:18][cH:19][c:20]2[c:21]1=[O:22]\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[OH:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[c:16]([CH3:17])[cH:18][cH:19][c:20]2[c:21]1=[O:22]>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2](=[O:3])[O:4][CH2:5][C@@H:6]([CH3:7])[n:8]1[cH:9][cH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[c:16]([CH3:17])[cH:18][cH:19][c:20]2[c:21]1=[O:22]\"}",
"reactionStep": {
"id": "sa_c2e5ff64c133e771ee9f3939",
"reactionHash": "69e56ef746a942116bceb322e9a46bf7f8eb05d2d10ba9f8d0bcaf5088bb5afe"
},
"children": [
{
"id": "17106",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_43e834106314b1ada0aec51c",
"parentId": "17105",
"isLeaf": false,
"molecule": {
"id": "sa_43e834106314b1ada0aec51c",
"inchikey": "LMPORRRHHAJHIG-SECBINFHSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1[N+](=O)[O-]"
},
"smiles": "Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1[N+](=O)[O-]",
"reactionStepId": "sa_fc6ce68c2be73c901da6720f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08093265B2;0628;1147130\",\"rsmi\":\"[NH2:8][C@H:9]([CH3:10])[CH2:11][OH:12].o1[c:6](=[O:7])[c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:16]([N+:17](=[O:18])[O-:19])[c:15]2[cH:14][cH:13]1>CCN(CC)CC.CO>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:13][cH:14][c:15]2[c:16]1[N+:17](=[O:18])[O-:19]\"},\"mapped_reaction_smiles\":\"[NH2:8][C@H:9]([CH3:10])[CH2:11][OH:12].o1[c:6](=[O:7])[c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:16]([N+:17](=[O:18])[O-:19])[c:15]2[cH:14][cH:13]1>CCN(CC)CC.CO>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6](=[O:7])[n:8]([C@H:9]([CH3:10])[CH2:11][OH:12])[cH:13][cH:14][c:15]2[c:16]1[N+:17](=[O:18])[O-:19]\"}",
"reactionStep": {
"id": "sa_fc6ce68c2be73c901da6720f",
"reactionHash": "701a6e8c5c274157e292f3ee21822ad2be73be5b330f5d7fcf97a59a8c4ce5d3"
},
"children": [
{
"id": "17107",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_021f89884e8443cbdba18d05",
"parentId": "17106",
"isLeaf": true,
"molecule": {
"id": "sa_021f89884e8443cbdba18d05",
"inchikey": "BKMMTJMQCTUHRP-GSVOUGTGSA-N",
"smiles": "C[C@@H](N)CO"
},
"smiles": "C[C@@H](N)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17108",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_ccf0901f01154c8e9d9ba264",
"parentId": "17106",
"isLeaf": true,
"molecule": {
"id": "sa_ccf0901f01154c8e9d9ba264",
"inchikey": "MQTSSHSNQCUTBQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(=O)occc2c1[N+](=O)[O-]"
},
"smiles": "Cc1ccc2c(=O)occc2c1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "17109",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "17105",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "17110",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_d7429df57c4fedc5fc8afbc6",
"parentId": "17103",
"isLeaf": true,
"molecule": {
"id": "sa_d7429df57c4fedc5fc8afbc6",
"inchikey": "ZFOWDXKJQNNLMW-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"smiles": "O=C(O)Cc1ccc(C(F)(F)F)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "17111",
"routeId": "sa_0348f5bdd171633ab4fff5c9",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "17101",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}