Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1ccccc1C(=O)N1CCCC(C(=O)Cl)C1
InChiKey
AKCVYQNTNGFWKF-UHFFFAOYSA-N
Route Signature
4f049c7a65659d2e8615a5188416759cae6874a07347c27853ca37c6f2194df1
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00dx02sa19ddx5w4m5zd",
"signature": "4f049c7a65659d2e8615a5188416759cae6874a07347c27853ca37c6f2194df1",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00dw02s919ddob4ew1in",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02120",
"moleculeId": "rblgszqat9pcc41g67awpmbd",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rblgszqat9pcc41g67awpmbd",
"inchikey": "AKCVYQNTNGFWKF-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccccc1C(=O)N1CCCC(C(=O)Cl)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00dx02sb19ddjek17tdk",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "rblgszqat9pcc41g67awpmbd",
"parentId": null,
"reactionStepId": "keidasyyuc9rxrspt4bxt2em",
"isLeaf": false,
"molecule": {
"id": "rblgszqat9pcc41g67awpmbd",
"inchikey": "AKCVYQNTNGFWKF-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccccc1C(=O)N1CCCC(C(=O)Cl)C1"
},
"reactionStep": {
"id": "keidasyyuc9rxrspt4bxt2em",
"reactionHash": "38e1ea008b4d5dd23913d36a2db933a7cce56d75156d0115f4520f7365c67d06",
"template": null,
"metadata": "{\"ID\":\"US20090137549A1;0527;711201\",\"rsmi\":\"O=S(Cl)[Cl:17].O[C:15]([CH:14]1[CH2:13][CH2:12][CH2:11][N:10]([C:8]([c:7]2[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:22][cH:21][cH:20][cH:19]2)=[O:9])[CH2:18]1)=[O:16]>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][CH2:13][CH:14]([C:15](=[O:16])[Cl:17])[CH2:18]2)[cH:19][cH:20][cH:21][cH:22]1\"}"
},
"children": [
{
"id": "cmisc00dx02sc19dd4xghh07n",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "d2jd8xc08jdmixd3g9unfvqa",
"parentId": "cmisc00dx02sb19ddjek17tdk",
"reactionStepId": "kfzaa1brewh4yv0hu2ezfk6b",
"isLeaf": false,
"molecule": {
"id": "d2jd8xc08jdmixd3g9unfvqa",
"inchikey": "XWGSDSISBCYPPR-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccccc1C(=O)N1CCCC(C(=O)O)C1"
},
"reactionStep": {
"id": "kfzaa1brewh4yv0hu2ezfk6b",
"reactionHash": "aab67bcfb0c963d13ac2dbf85c4e3cfea7b439c6ed3ceb4cb2722974cb0c2c12",
"template": null,
"metadata": "{\"ID\":\"US20090137549A1;0526;711200\",\"rsmi\":\"CC[O:17][C:15]([CH:14]1[CH2:13][CH2:12][CH2:11][N:10]([C:8]([c:7]2[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:22][cH:21][cH:20][cH:19]2)=[O:9])[CH2:18]1)=[O:16]>C1CCOC1.[Li+].O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][CH2:13][CH:14]([C:15](=[O:16])[OH:17])[CH2:18]2)[cH:19][cH:20][cH:21][cH:22]1\"}"
},
"children": [
{
"id": "cmisc00dy02se19dd482lah33",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "cdcol44clnkhg4rzz2bfsosa",
"parentId": "cmisc00dx02sc19dd4xghh07n",
"reactionStepId": "zdz0zumhe7eq8ac77m2me7my",
"isLeaf": false,
"molecule": {
"id": "cdcol44clnkhg4rzz2bfsosa",
"inchikey": "CJRAPNFSLKERDX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(C(=O)c2ccccc2NS(C)(=O)=O)C1"
},
"reactionStep": {
"id": "zdz0zumhe7eq8ac77m2me7my",
"reactionHash": "76268f5075ebccaa4d2bbab47bfd2daa94d88ed39d41ea17c6f79a91aa737f79",
"template": null,
"metadata": "{\"ID\":\"US20090137549A1;0525;711199\",\"rsmi\":\"O[C:11](=[O:12])[c:13]1[c:14]([NH:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20][cH:21][cH:22][cH:23]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][NH:10][CH2:24]1>ClCCl.O=C(n1ccnc1)n1ccnc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([NH:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20][cH:21][cH:22][cH:23]2)[CH2:24]1\"}"
},
"children": [
{
"id": "cmisc00dy02sf19ddcfjsvh8b",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "drj9varhdw9lgtvfryyur72i",
"parentId": "cmisc00dy02se19dd482lah33",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "drj9varhdw9lgtvfryyur72i",
"inchikey": "XIWBSOUNZWSFKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00dy02sg19ddhbwxbbpo",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "y0u3b4u8911wptdghm5jmun8",
"parentId": "cmisc00dy02se19dd482lah33",
"reactionStepId": "jt2f3bt7ajdvdq68gwhmrxwt",
"isLeaf": false,
"molecule": {
"id": "y0u3b4u8911wptdghm5jmun8",
"inchikey": "VESLFCBOKMWCRG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccccc1C(=O)O"
},
"reactionStep": {
"id": "jt2f3bt7ajdvdq68gwhmrxwt",
"reactionHash": "a356c640f8f907b33cf1631d67b502bba86d4cc9cf0f207de6f82517be7aad9a",
"template": null,
"metadata": "{\"ID\":\"US20090137549A1;0524;711198\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:14][cH:13][cH:12][cH:11]1)=[O:9]>C1CCOC1.[Li+].O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12][cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc00dy02sh19dd1ynmu1qb",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "fvb1jei08r79gpd1tnt0uw3l",
"parentId": "cmisc00dy02sg19ddhbwxbbpo",
"reactionStepId": "ben2flg3jdgg9f52n0e5vh94",
"isLeaf": false,
"molecule": {
"id": "fvb1jei08r79gpd1tnt0uw3l",
"inchikey": "ILQPXAAMGKTIPN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccccc1NS(C)(=O)=O"
},
"reactionStep": {
"id": "ben2flg3jdgg9f52n0e5vh94",
"reactionHash": "da3fe3931d1da18ee0f38890d818b15a4bf993ae2cb3ee4f22587461b4f80cb8",
"template": null,
"metadata": "{\"ID\":\"US20090137549A1;0523;711197\",\"rsmi\":\"Cl[S:9]([CH3:10])(=[O:11])=[O:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH2:8])[cH:13][cH:14][cH:15][cH:16]1>ClCCl.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][S:9]([CH3:10])(=[O:11])=[O:12])[cH:13][cH:14][cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc00dy02si19ddx6hnvfaz",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "he8dkh50jndrgk0yv5asv32f",
"parentId": "cmisc00dy02sh19dd1ynmu1qb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "he8dkh50jndrgk0yv5asv32f",
"inchikey": "TWLLPUMZVVGILS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccccc1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00dy02sj19ddxhpkfu3m",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00dy02sh19dd1ynmu1qb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00dy02sd19dd8w204ikp",
"routeId": "cmisc00dx02sa19ddx5w4m5zd",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00dx02sb19ddjek17tdk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
}