Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1
InChiKey
ALWBCHZAWUGUOV-UHFFFAOYSA-N
Route Signature
2b50a5e9a9845a253d1c3f6dbf1909c2ec52604e4c2ff1db01da9c193a7fdb4a
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f810ae4a79b8a2ea7fd21882",
"signature": "2b50a5e9a9845a253d1c3f6dbf1909c2ec52604e4c2ff1db01da9c193a7fdb4a",
"contentHash": "617e626909b16c901ea3464c64f569a321509f0ea64ea5fbb6e095011799157a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_b42161beae2c381e349e7f6a",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00064",
"moleculeId": "sa_90b482ad17560507687efe84",
"smiles": "NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_90b482ad17560507687efe84",
"inchikey": "ALWBCHZAWUGUOV-UHFFFAOYSA-N",
"smiles": "NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17021",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_90b482ad17560507687efe84",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_90b482ad17560507687efe84",
"inchikey": "ALWBCHZAWUGUOV-UHFFFAOYSA-N",
"smiles": "NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1"
},
"smiles": "NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1",
"reactionStepId": "sa_e189e9f255387ba8d254715d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222321A1;0840;938407\",\"rsmi\":\"Br[Mg][CH2:31][CH3:30].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1>C1CCOC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOCC.CCOCC.FB(F)F.[Ti+4]>[NH2:1][C:2]1([c:3]2[cH:4][cH:5][c:6](-[c:7]3[n:8][c:9]4[c:10]([cH:11][c:12]3-[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]3[cH:26][cH:27]4)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"},\"mapped_reaction_smiles\":\"Br[Mg][CH2:31][CH3:30].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1>C1CCOC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOCC.CCOCC.FB(F)F.[Ti+4]>[NH2:1][C:2]1([c:3]2[cH:4][cH:5][c:6](-[c:7]3[n:8][c:9]4[c:10]([cH:11][c:12]3-[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]3[cH:26][cH:27]4)[cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"reactionStep": {
"id": "sa_e189e9f255387ba8d254715d",
"reactionHash": "03ae8afb6c3dfc5e8552d1f0d0959707a1ce498736340b083b8aa3e614a834b0"
},
"children": [
{
"id": "17022",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_9729939272f3dc3398346f73",
"parentId": "17021",
"isLeaf": false,
"molecule": {
"id": "sa_9729939272f3dc3398346f73",
"inchikey": "CTOGKVVKQSTUAW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1"
},
"smiles": "N#Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1",
"reactionStepId": "sa_2fe2946157be44d832d31377",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222321A1;0839;938406\",\"rsmi\":\"O=[CH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1.[NH3:1]>C1CCOC1.II.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"O=[CH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1.[NH3:1]>C1CCOC1.II.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_2fe2946157be44d832d31377",
"reactionHash": "5b441e9c4634558818825d5708167f871c70a22babc43880aaae408cff0a9952"
},
"children": [
{
"id": "17023",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_d594735adfd4e64e2b4aebd3",
"parentId": "17022",
"isLeaf": false,
"molecule": {
"id": "sa_d594735adfd4e64e2b4aebd3",
"inchikey": "JPVZVXPNRMMHBZ-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1"
},
"smiles": "O=Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1",
"reactionStepId": "sa_bfbd58478d3ee0db1f7c9de5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222321A1;0836;938405\",\"rsmi\":\"C1C[O:1][CH:2]([c:3]2[cH:4][cH:5][c:6](-[c:7]3[n:8][c:9]4[c:10]([cH:11][c:12]3-[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]3[cH:26][cH:27]4)[cH:28][cH:29]2)O1>C1CCOC1.CCOC(C)=O.Cl>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"C1C[O:1][CH:2]([c:3]2[cH:4][cH:5][c:6](-[c:7]3[n:8][c:9]4[c:10]([cH:11][c:12]3-[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]3[cH:26][cH:27]4)[cH:28][cH:29]2)O1>C1CCOC1.CCOC(C)=O.Cl>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[n:20][n:21][c:22]([CH2:23][OH:24])[n:25]2[cH:26][cH:27]3)[cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_bfbd58478d3ee0db1f7c9de5",
"reactionHash": "683e6781143f12cc07c5e333cd0e529a8142cc03178cbca0fea42248cf180aa3"
},
"children": [
{
"id": "17024",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_f2a485cc307173e4b2625f59",
"parentId": "17023",
"isLeaf": false,
"molecule": {
"id": "sa_f2a485cc307173e4b2625f59",
"inchikey": "QNKRFTWIWMNRFX-UHFFFAOYSA-N",
"smiles": "OCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C5OCCO5)cc4)nc3ccn12"
},
"smiles": "OCc1nnc2c3cc(-c4ccccc4)c(-c4ccc(C5OCCO5)cc4)nc3ccn12",
"reactionStepId": "sa_4e282b1aaa27d3e9fb78ec87",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222321A1;0835;938404\",\"rsmi\":\"O=[C:3](O)[CH2:2][OH:1].[NH2:4][NH:5][c:6]1[c:7]2[c:8]([cH:9][cH:10][n:11]1)[n:12][c:13](-[c:14]1[cH:15][cH:16][c:17]([CH:18]3[O:19][CH2:20][CH2:21][O:22]3)[cH:23][cH:24]1)[c:25](-[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[cH:32]2>CC(=O)O.CCOC(C)=O.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[OH:1][CH2:2][c:3]1[n:4][n:5][c:6]2[c:7]3[c:8]([cH:9][cH:10][n:11]12)[n:12][c:13](-[c:14]1[cH:15][cH:16][c:17]([CH:18]2[O:19][CH2:20][CH2:21][O:22]2)[cH:23][cH:24]1)[c:25](-[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[cH:32]3\"},\"mapped_reaction_smiles\":\"O=[C:3](O)[CH2:2][OH:1].[NH2:4][NH:5][c:6]1[c:7]2[c:8]([cH:9][cH:10][n:11]1)[n:12][c:13](-[c:14]1[cH:15][cH:16][c:17]([CH:18]3[O:19][CH2:20][CH2:21][O:22]3)[cH:23][cH:24]1)[c:25](-[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[cH:32]2>CC(=O)O.CCOC(C)=O.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[OH:1][CH2:2][c:3]1[n:4][n:5][c:6]2[c:7]3[c:8]([cH:9][cH:10][n:11]12)[n:12][c:13](-[c:14]1[cH:15][cH:16][c:17]([CH:18]2[O:19][CH2:20][CH2:21][O:22]2)[cH:23][cH:24]1)[c:25](-[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1)[cH:32]3\"}",
"reactionStep": {
"id": "sa_4e282b1aaa27d3e9fb78ec87",
"reactionHash": "72a230ba3a646a65fdeed49616c003fb3daf2de6b8fa3eb650b4959f7b164d0b"
},
"children": [
{
"id": "17025",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_9c35a45c65f1bbb724f9365f",
"parentId": "17024",
"isLeaf": true,
"molecule": {
"id": "sa_9c35a45c65f1bbb724f9365f",
"inchikey": "AEMRFAOFKBGASW-UHFFFAOYSA-N",
"smiles": "O=C(O)CO"
},
"smiles": "O=C(O)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17026",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_62c9ea7115aba46c3a5d38d2",
"parentId": "17024",
"isLeaf": false,
"molecule": {
"id": "sa_62c9ea7115aba46c3a5d38d2",
"inchikey": "CIGRLRJLWBHEAO-UHFFFAOYSA-N",
"smiles": "NNc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc12"
},
"smiles": "NNc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc12",
"reactionStepId": "sa_6a976180033be7de1378cf29",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222321A1;0769;938362\",\"rsmi\":\"Cl[c:3]1[c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]4[O:19][CH2:20][CH2:21][O:22]4)[cH:23][cH:24]3)[n:25][c:26]2[cH:27][cH:28][n:29]1.[NH2:1][NH2:2]>C1COCCO1>[NH2:1][NH:2][c:3]1[c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]4[O:19][CH2:20][CH2:21][O:22]4)[cH:23][cH:24]3)[n:25][c:26]2[cH:27][cH:28][n:29]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]4[O:19][CH2:20][CH2:21][O:22]4)[cH:23][cH:24]3)[n:25][c:26]2[cH:27][cH:28][n:29]1.[NH2:1][NH2:2]>C1COCCO1>[NH2:1][NH:2][c:3]1[c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[c:13](-[c:14]3[cH:15][cH:16][c:17]([CH:18]4[O:19][CH2:20][CH2:21][O:22]4)[cH:23][cH:24]3)[n:25][c:26]2[cH:27][cH:28][n:29]1\"}",
"reactionStep": {
"id": "sa_6a976180033be7de1378cf29",
"reactionHash": "4f995a1c014a7c418ba6e835d5fdb5a615f24e6a580c440d377e52ccbf97a5e5"
},
"children": [
{
"id": "17027",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "17026",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17028",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_bdf76119e9d976d1182c6400",
"parentId": "17026",
"isLeaf": false,
"molecule": {
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"inchikey": "QUTZVTVGHDJDRW-UHFFFAOYSA-N",
"smiles": "Clc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc12"
},
"smiles": "Clc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc12",
"reactionStepId": "sa_efdefeef8e44113f496e94b1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222321A1;0768;938361\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:24][c:25]1[c:3]([CH:4]=O)[c:2]([Cl:1])[n:28][cH:27][cH:26]1.O=[C:12]([CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:13]1[cH:14][cH:15][c:16]([CH:17]2[O:18][CH2:19][CH2:20][O:21]2)[cH:22][cH:23]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[Cl:1][c:2]1[c:3]2[cH:4][c:5](-[c:6]3[cH:7][cH:8][cH:9][cH:10][cH:11]3)[c:12](-[c:13]3[cH:14][cH:15][c:16]([CH:17]4[O:18][CH2:19][CH2:20][O:21]4)[cH:22][cH:23]3)[n:24][c:25]2[cH:26][cH:27][n:28]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:24][c:25]1[c:3]([CH:4]=O)[c:2]([Cl:1])[n:28][cH:27][cH:26]1.O=[C:12]([CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[c:13]1[cH:14][cH:15][c:16]([CH:17]2[O:18][CH2:19][CH2:20][O:21]2)[cH:22][cH:23]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[Cl:1][c:2]1[c:3]2[cH:4][c:5](-[c:6]3[cH:7][cH:8][cH:9][cH:10][cH:11]3)[c:12](-[c:13]3[cH:14][cH:15][c:16]([CH:17]4[O:18][CH2:19][CH2:20][O:21]4)[cH:22][cH:23]3)[n:24][c:25]2[cH:26][cH:27][n:28]1\"}",
"reactionStep": {
"id": "sa_efdefeef8e44113f496e94b1",
"reactionHash": "fdd3920bde3dc1ffdf02b468cb0a63d5d180f60b66045625365ac62325c8a5f9"
},
"children": [
{
"id": "17029",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_31110740d0222d6afb881f14",
"parentId": "17028",
"isLeaf": true,
"molecule": {
"id": "sa_31110740d0222d6afb881f14",
"inchikey": "TWYPADIZPGCRQW-UHFFFAOYSA-N",
"smiles": "O=C(Cc1ccccc1)c1ccc(C2OCCO2)cc1"
},
"smiles": "O=C(Cc1ccccc1)c1ccc(C2OCCO2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17030",
"routeId": "sa_f810ae4a79b8a2ea7fd21882",
"moleculeId": "sa_1d40a81376a6002396c0e206",
"parentId": "17028",
"isLeaf": false,
"molecule": {
"id": "sa_1d40a81376a6002396c0e206",
"inchikey": "YNHFPXDHWTUUCL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C=O"
},
"smiles": "CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C=O",
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