Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCC(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O
InChiKey
YAXIHNJDPORXIW-UHFFFAOYSA-N
Route Signature
936539c7d57faab9793f14861d519db33fff45e58fda8f4daf83cb57b071e6d3
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6dfa40696629226228281fe0",
"signature": "936539c7d57faab9793f14861d519db33fff45e58fda8f4daf83cb57b071e6d3",
"contentHash": "d47e736cb9af672dce83113b380f9cf96a97ce225298562ddad49f81697cda17",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_55f12931d03478f76d217dec",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00086",
"moleculeId": "sa_c94118f3cb2e9ab6f1b753d7",
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCC(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c94118f3cb2e9ab6f1b753d7",
"inchikey": "YAXIHNJDPORXIW-UHFFFAOYSA-N",
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCC(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12376",
"routeId": "sa_6dfa40696629226228281fe0",
"moleculeId": "sa_c94118f3cb2e9ab6f1b753d7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c94118f3cb2e9ab6f1b753d7",
"inchikey": "YAXIHNJDPORXIW-UHFFFAOYSA-N",
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCC(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O"
},
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCC(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O",
"reactionStepId": "sa_5a9793b331573695fae22f57",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08685969B2;0451;1443387\",\"rsmi\":\"Br[Mg][CH3:20].[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH:19]=[O:21])[cH:22][c:23]2[nH:24]3)[cH:25][cH:26][cH:27][c:28]1-[n:29]1[cH:30][n:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]2[c:38]1=[O:39]>C1CCOC1>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH:19]([CH3:20])[OH:21])[cH:22][c:23]2[nH:24]3)[cH:25][cH:26][cH:27][c:28]1-[n:29]1[cH:30][n:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]2[c:38]1=[O:39]\"},\"mapped_reaction_smiles\":\"Br[Mg][CH3:20].[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH:19]=[O:21])[cH:22][c:23]2[nH:24]3)[cH:25][cH:26][cH:27][c:28]1-[n:29]1[cH:30][n:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]2[c:38]1=[O:39]>C1CCOC1>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH:19]([CH3:20])[OH:21])[cH:22][c:23]2[nH:24]3)[cH:25][cH:26][cH:27][c:28]1-[n:29]1[cH:30][n:31][c:32]2[cH:33][cH:34][cH:35][cH:36][c:37]2[c:38]1=[O:39]\"}",
"reactionStep": {
"id": "sa_5a9793b331573695fae22f57",
"reactionHash": "660e95d697864f4f6d22a84b88b73d731dcf1a204601bd9c9ce5490ad524074c"
},
"children": [
{
"id": "12377",
"routeId": "sa_6dfa40696629226228281fe0",
"moleculeId": "sa_1f49d1fc04ca53874d94e458",
"parentId": "12376",
"isLeaf": true,
"molecule": {
"id": "sa_1f49d1fc04ca53874d94e458",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"smiles": "[CH3][Mg][Br]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12378",
"routeId": "sa_6dfa40696629226228281fe0",
"moleculeId": "sa_70f6cdbe2d3c5d7b6a94021c",
"parentId": "12376",
"isLeaf": false,
"molecule": {
"id": "sa_70f6cdbe2d3c5d7b6a94021c",
"inchikey": "WRWSGWHOYFVQOX-UHFFFAOYSA-N",
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCC=O)ccc4c23)cccc1-n1cnc2ccccc2c1=O"
},
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCC=O)ccc4c23)cccc1-n1cnc2ccccc2c1=O",
"reactionStepId": "sa_88c2d56c923d536011b4175d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08685969B2;0450;1443386\",\"rsmi\":\"[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][OH:20])[cH:21][c:22]2[nH:23]3)[cH:24][cH:25][cH:26][c:27]1-[n:28]1[cH:29][n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[c:37]1=[O:38]>C1CCOC1.CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O.O=C(O)O.[Na+]>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH:19]=[O:20])[cH:21][c:22]2[nH:23]3)[cH:24][cH:25][cH:26][c:27]1-[n:28]1[cH:29][n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[c:37]1=[O:38]\"},\"mapped_reaction_smiles\":\"[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][OH:20])[cH:21][c:22]2[nH:23]3)[cH:24][cH:25][cH:26][c:27]1-[n:28]1[cH:29][n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[c:37]1=[O:38]>C1CCOC1.CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O.O=C(O)O.[Na+]>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH:19]=[O:20])[cH:21][c:22]2[nH:23]3)[cH:24][cH:25][cH:26][c:27]1-[n:28]1[cH:29][n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[c:37]1=[O:38]\"}",
"reactionStep": {
"id": "sa_88c2d56c923d536011b4175d",
"reactionHash": "8abe6a7fbb5b66305856059d4b48db6ca55354e582681765c315067553b8c984"
},
"children": [
{
"id": "12379",
"routeId": "sa_6dfa40696629226228281fe0",
"moleculeId": "sa_b7bae4362cbfc6c687507f45",
"parentId": "12378",
"isLeaf": false,
"molecule": {
"id": "sa_b7bae4362cbfc6c687507f45",
"inchikey": "DNDOOAQTKRIDFM-UHFFFAOYSA-N",
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCCO)ccc4c23)cccc1-n1cnc2ccccc2c1=O"
},
"smiles": "Cc1c(-c2cnc(C(N)=O)c3[nH]c4cc(OCCO)ccc4c23)cccc1-n1cnc2ccccc2c1=O",
"reactionStepId": "sa_40360b48847965cd463339de",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08685969B2;0443;1443383\",\"rsmi\":\"C[O:20][CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13]2[c:12]3[c:4](-[c:3]4[c:2]([CH3:1])[c:27](-[n:28]5[cH:29][n:30][c:31]6[cH:32][cH:33][cH:34][cH:35][c:36]6[c:37]5=[O:38])[cH:26][cH:25][cH:24]4)[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[nH:23][c:22]2[cH:21]1>BrB(Br)Br.ClCCl>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][OH:20])[cH:21][c:22]2[nH:23]3)[cH:24][cH:25][cH:26][c:27]1-[n:28]1[cH:29][n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[c:37]1=[O:38]\"},\"mapped_reaction_smiles\":\"C[O:20][CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13]2[c:12]3[c:4](-[c:3]4[c:2]([CH3:1])[c:27](-[n:28]5[cH:29][n:30][c:31]6[cH:32][cH:33][cH:34][cH:35][c:36]6[c:37]5=[O:38])[cH:26][cH:25][cH:24]4)[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[nH:23][c:22]2[cH:21]1>BrB(Br)Br.ClCCl>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][n:6][c:7]([C:8]([NH2:9])=[O:10])[c:11]3[c:12]2[c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][OH:20])[cH:21][c:22]2[nH:23]3)[cH:24][cH:25][cH:26][c:27]1-[n:28]1[cH:29][n:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[c:37]1=[O:38]\"}",
"reactionStep": {
"id": "sa_40360b48847965cd463339de",
"reactionHash": "4084fe1bc08c8ba614d41d9143e37d559d5f62add62f76e97690ea9cef61f08b"
},
"children": [
{
"id": "12380",
"routeId": "sa_6dfa40696629226228281fe0",
"moleculeId": "sa_14da24360f500a0182646f79",
"parentId": "12379",
"isLeaf": false,
"molecule": {
"id": "sa_14da24360f500a0182646f79",
"inchikey": "HMNYZEONVYFHJE-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(-n4cnc5ccccc5c4=O)c3C)c12"
},
"smiles": "COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(-n4cnc5ccccc5c4=O)c3C)c12",
"reactionStepId": "sa_d43ec8809579d570a7f838d8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08685969B2;0441;1443382\",\"rsmi\":\"O=[c:21]1o[c:29](=[O:30])[c:28]2[c:23]([nH:22]1)[cH:24][cH:25][cH:26][cH:27]2.[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[nH:12][c:13]1[c:14]2[c:15](-[c:16]2[c:17]([CH3:18])[c:19]([NH2:20])[cH:31][cH:32][cH:33]2)[cH:34][n:35][c:36]1[C:37]([NH2:38])=[O:39]>C1CCOC1.CCOC(C)=O.COC(OC)OC.O=[N+]([O-])O[La](O[N+](=O)[O-])O[N+](=O)[O-]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[nH:12][c:13]1[c:14]2[c:15](-[c:16]2[c:17]([CH3:18])[c:19](-[n:20]3[cH:21][n:22][c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[c:29]3=[O:30])[cH:31][cH:32][cH:33]2)[cH:34][n:35][c:36]1[C:37]([NH2:38])=[O:39]\"},\"mapped_reaction_smiles\":\"O=[c:21]1o[c:29](=[O:30])[c:28]2[c:23]([nH:22]1)[cH:24][cH:25][cH:26][cH:27]2.[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[nH:12][c:13]1[c:14]2[c:15](-[c:16]2[c:17]([CH3:18])[c:19]([NH2:20])[cH:31][cH:32][cH:33]2)[cH:34][n:35][c:36]1[C:37]([NH2:38])=[O:39]>C1CCOC1.CCOC(C)=O.COC(OC)OC.O=[N+]([O-])O[La](O[N+](=O)[O-])O[N+](=O)[O-]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[nH:12][c:13]1[c:14]2[c:15](-[c:16]2[c:17]([CH3:18])[c:19](-[n:20]3[cH:21][n:22][c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[c:29]3=[O:30])[cH:31][cH:32][cH:33]2)[cH:34][n:35][c:36]1[C:37]([NH2:38])=[O:39]\"}",
"reactionStep": {
"id": "sa_d43ec8809579d570a7f838d8",
"reactionHash": "a505baa206ab1c2cead6ef570345058088c7153d965dfd0aa8c57b645841f4df"
},
"children": [
{
"id": "12381",
"routeId": "sa_6dfa40696629226228281fe0",
"moleculeId": "sa_b867b20197b93657d5ced900",
"parentId": "12380",
"isLeaf": false,
"molecule": {
"id": "sa_b867b20197b93657d5ced900",
"inchikey": "BWGLRZMDQWGMNV-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(N)c3C)c12"
},
"smiles": "COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(N)c3C)c12",
"reactionStepId": "sa_5384e800561a46f41a2da260",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08685969B2;0436;1443379\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:20][c:19]1[c:17]([CH3:18])[c:16](-[c:15]2[c:14]3[c:9]4[cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:11][c:10]4[nH:12][c:13]3[c:26]([C:27]([NH2:28])=[O:29])[n:25][cH:24]2)[cH:23][cH:22][cH:21]1>C1CCOC1.CO.[Pd]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[nH:12][c:13]1[c:14]2[c:15](-[c:16]2[c:17]([CH3:18])[c:19]([NH2:20])[cH:21][cH:22][cH:23]2)[cH:24][n:25][c:26]1[C:27]([NH2:28])=[O:29]\"},\"mapped_reaction_smiles\":\"O=C(OCc1ccccc1)[NH:20][c:19]1[c:17]([CH3:18])[c:16](-[c:15]2[c:14]3[c:9]4[cH:8][cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:11][c:10]4[nH:12][c:13]3[c:26]([C:27]([NH2:28])=[O:29])[n:25][cH:24]2)[cH:23][cH:22][cH:21]1>C1CCOC1.CO.[Pd]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[nH:12][c:13]1[c:14]2[c:15](-[c:16]2[c:17]([CH3:18])[c:19]([NH2:20])[cH:21][cH:22][cH:23]2)[cH:24][n:25][c:26]1[C:27]([NH2:28])=[O:29]\"}",
"reactionStep": {
"id": "sa_5384e800561a46f41a2da260",
"reactionHash": "e53de6b6123f7eb6fe83150538fe17b1daac870c84dfc90a340ec7a4cee62a2f"
},
"children": [
{
"id": "12382",
"routeId": "sa_6dfa40696629226228281fe0",
"moleculeId": "sa_036594bd1fbaeceb43ebdd3c",
"parentId": "12381",
"isLeaf": false,
"molecule": {
"id": "sa_036594bd1fbaeceb43ebdd3c",
"inchikey": "WFTWKBPQKKKCGU-UHFFFAOYSA-N",
"smiles": "COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(NC(=O)OCc4ccccc4)c3C)c12"
},
"smiles": "COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(NC(=O)OCc4ccccc4)c3C)c12",
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