Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)S(=O)(=O)N[C@H]1CC[C@H](CNc2nc(-c3cccc(Br)n3)cs2)CC1
InChiKey
YEKOIFBQDHWRKU-HDJSIYSDSA-N
Route Content Hash
8425fbb1e6a57d2ead715504bd74798d48641963a93834efd59755a61744808f
Route Signature
007e73af1ae16f78a4a3161ccf144a1efcc6d90763895bc36c3056b2a27da02c
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0da002h0a8ddfpms7x1g",
"signature": "c657becbec5f51307a7503dee1277a510c35d64a01d84330477694134733a6ce",
"contentHash": "5e0b8974d3416b72168ae694adfdaffe073fbf619da5b816fb7160f73ea526f4",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d9z02gxa8ddi6usz6bz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01970",
"moleculeId": "yxxo4rr7azf2ekmotqj1gspm",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yxxo4rr7azf2ekmotqj1gspm",
"inchikey": "YEKOIFBQDHWRKU-HDJSIYSDSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CC[C@H](CNc2nc(-c3cccc(Br)n3)cs2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0da102h1a8ddq80s4fjz",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "yxxo4rr7azf2ekmotqj1gspm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213376A1;0143;494943\",\"rsmi\":\"O=[C:16]([c:17]1[n:18][c:19]([Br:20])[cH:21][cH:22][cH:23]1)[CH2:24]Br.[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH:13][C:14]([NH2:15])=[S:25])[CH2:26][CH2:27]1>Br>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH:13][c:14]2[n:15][c:16](-[c:17]3[n:18][c:19]([Br:20])[cH:21][cH:22][cH:23]3)[cH:24][s:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "yxxo4rr7azf2ekmotqj1gspm",
"inchikey": "YEKOIFBQDHWRKU-HDJSIYSDSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CC[C@H](CNc2nc(-c3cccc(Br)n3)cs2)CC1"
},
"children": [
{
"id": "cmisc0da102h2a8ddf2wnnqsr",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "i0ph801dvyglzr3cy6moctve",
"parentId": "cmisc0da102h1a8ddq80s4fjz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213376A1;0088;494931\",\"rsmi\":\"O=C(c1ccccc1)[NH:15][C:14]([NH:13][CH2:12][C@H:11]1[CH2:10][CH2:9][C@H:8]([NH:7][S:4]([CH:2]([CH3:1])[CH3:3])(=[O:5])=[O:6])[CH2:18][CH2:17]1)=[S:16]>CC(C)=O.CO.O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH:13][C:14]([NH2:15])=[S:16])[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "i0ph801dvyglzr3cy6moctve",
"inchikey": "YUELVNKWZHOZNT-MGCOHNPYSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CC[C@H](CNC(N)=S)CC1"
},
"children": [
{
"id": "cmisc0da102h4a8ddbr3mrs8n",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "j4wgmep7qeo198m4506obhki",
"parentId": "cmisc0da102h2a8ddf2wnnqsr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213376A1;0087;494930\",\"rsmi\":\"[C:14](=[S:15])=[N:16][C:17](=[O:18])[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH2:13])[CH2:25][CH2:26]1>C1CCOC1>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH:13][C:14](=[S:15])[NH:16][C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "j4wgmep7qeo198m4506obhki",
"inchikey": "IUIQBVZLIOTCCR-KOMQPUFPSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CC[C@H](CNC(=S)NC(=O)c2ccccc2)CC1"
},
"children": [
{
"id": "cmisc0da102h5a8ddmtbgdt49",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "uroq0ttkknc7gokpydu4oyjx",
"parentId": "cmisc0da102h4a8ddbr3mrs8n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213376A1;0086;494929\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:13][CH2:12][C@H:11]1[CH2:10][CH2:9][C@H:8]([NH:7][S:4]([CH:2]([CH3:1])[CH3:3])(=[O:5])=[O:6])[CH2:15][CH2:14]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH2:13])[CH2:14][CH2:15]1\"}",
"molecule": {
"id": "uroq0ttkknc7gokpydu4oyjx",
"inchikey": "PLLFTCPZXGTOCK-MGCOHNPYSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CC[C@H](CN)CC1"
},
"children": [
{
"id": "cmisc0da102h7a8ddc5sihomh",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "azhr3de4126fdp2ufklu9l0j",
"parentId": "cmisc0da102h5a8ddmtbgdt49",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213376A1;0085;494928\",\"rsmi\":\"Cl[S:4]([CH:2]([CH3:1])[CH3:3])(=[O:5])=[O:6].[NH2:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1>CCOCC.[Na+].O>[CH3:1][CH:2]([CH3:3])[S:4](=[O:5])(=[O:6])[NH:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "azhr3de4126fdp2ufklu9l0j",
"inchikey": "OXKBZVLFTKIQDT-JOCQHMNTSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc0da202h8a8dde61en0c0",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "bub32kae1kuqmanyo4p0x0gw",
"parentId": "cmisc0da102h7a8ddc5sihomh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bub32kae1kuqmanyo4p0x0gw",
"inchikey": "HMMYZMWDTDJTRR-MGCOHNPYSA-N",
"smiles": "CC(C)(C)OC(=O)NC[C@H]1CC[C@H](N)CC1"
},
"children": []
},
{
"id": "cmisc0da202h9a8ddl7lr57ez",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "rhovq7x2d6cngp318lpz9jfq",
"parentId": "cmisc0da102h7a8ddc5sihomh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rhovq7x2d6cngp318lpz9jfq",
"inchikey": "DRINJBFRTLBHNF-UHFFFAOYSA-N",
"smiles": "CC(C)S(=O)(=O)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0da102h6a8dd9fbeq3a5",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "wwkmil18d7oyarjv5m3xl21z",
"parentId": "cmisc0da102h4a8ddbr3mrs8n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wwkmil18d7oyarjv5m3xl21z",
"inchikey": "CPEKAXYCDKETEN-UHFFFAOYSA-N",
"smiles": "O=C(N=C=S)c1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0da102h3a8ddx6vn83w1",
"routeId": "cmisc0da002h0a8ddfpms7x1g",
"moleculeId": "qcj2rt72es1qpt2bkxrmmwbk",
"parentId": "cmisc0da102h1a8ddq80s4fjz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qcj2rt72es1qpt2bkxrmmwbk",
"inchikey": "SXXDYQVZPQXUQJ-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1cccc(Br)n1"
},
"children": []
}
]
}
}