Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12
InChiKey
HFSHWEYYKYUQQE-UHFFFAOYSA-N
Route Signature
dccf384ead5a38c21beba6d45b0f34b28db91b1bdf206daefb3fb79589525e11
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwqz00aezfddf9vgeeqy",
"signature": "dccf384ead5a38c21beba6d45b0f34b28db91b1bdf206daefb3fb79589525e11",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07lr00ak5iddtxz5djme",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07565",
"moleculeId": "c4iptknz1g8a447my5e51zdf",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "c4iptknz1g8a447my5e51zdf",
"inchikey": "HFSHWEYYKYUQQE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwqz00afzfdd79avcc7d",
"routeId": "cmisbzwqz00aezfddf9vgeeqy",
"moleculeId": "c4iptknz1g8a447my5e51zdf",
"parentId": null,
"reactionStepId": "s1e7m3ntmn55u80yrm4vlgmk",
"isLeaf": false,
"molecule": {
"id": "c4iptknz1g8a447my5e51zdf",
"inchikey": "HFSHWEYYKYUQQE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ncccc23)c2ccccc12"
},
"reactionStep": {
"id": "s1e7m3ntmn55u80yrm4vlgmk",
"reactionHash": "f3ed7eba433e535f86023ebbeeea7e0840a5764b91ed341467e5d928031ac9d5",
"template": null,
"metadata": "{\"ID\":\"US20130197026A1;0256;1402109\",\"rsmi\":\"Cl[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:31]2[c:26]1[cH:27][cH:28][cH:29][cH:30]2)=[O:7].[cH:8]1[c:9]([CH3:10])[n:11]([CH2:12][CH2:13][N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[c:20]2[n:21][cH:22][cH:23][cH:24][c:25]12>CC[Al+2].ClCCl.Cl.Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[c:9]([CH3:10])[n:11]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[c:20]3[n:21][cH:22][cH:23][cH:24][c:25]23)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]12\"}"
},
"children": [
{
"id": "cmisbzwqz00agzfdd1yzjv4fw",
"routeId": "cmisbzwqz00aezfddf9vgeeqy",
"moleculeId": "babejtfwavqpc4ageqmqtnts",
"parentId": "cmisbzwqz00afzfdd79avcc7d",
"reactionStepId": "mkw87xxeu5ol2rziitkdy9ze",
"isLeaf": false,
"molecule": {
"id": "babejtfwavqpc4ageqmqtnts",
"inchikey": "QUDUSSTUCUCWPJ-UHFFFAOYSA-N",
"smiles": "Cc1cc2cccnc2n1CCN1CCOCC1"
},
"reactionStep": {
"id": "mkw87xxeu5ol2rziitkdy9ze",
"reactionHash": "b3ce337a750d62798dd87ff1539de18aad0596fe90c7facb8214bda00f31a6bc",
"template": null,
"metadata": "{\"ID\":\"US20130197026A1;0255;1402108\",\"rsmi\":\"Cl[CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1.[CH3:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][n:8][c:9]2[nH:10]1>CS(C)=O.Cl.[K+].O>[CH3:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][n:8][c:9]2[n:10]1[CH2:11][CH2:12][N:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1\"}"
},
"children": [
{
"id": "cmisbzwr000aizfdd501qvkp3",
"routeId": "cmisbzwqz00aezfddf9vgeeqy",
"moleculeId": "duq6gzmj80xg7n3rmg1sgslr",
"parentId": "cmisbzwqz00agzfdd1yzjv4fw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "duq6gzmj80xg7n3rmg1sgslr",
"inchikey": "XDHFUUVUHNOJEW-UHFFFAOYSA-N",
"smiles": "Cc1cc2cccnc2[nH]1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwr000ajzfddlwruvdim",
"routeId": "cmisbzwqz00aezfddf9vgeeqy",
"moleculeId": "is8x7duoh38bkahci9zgoo13",
"parentId": "cmisbzwqz00agzfdd1yzjv4fw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "is8x7duoh38bkahci9zgoo13",
"inchikey": "ZAPMTSHEXFEPSD-UHFFFAOYSA-N",
"smiles": "ClCCN1CCOCC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwqz00ahzfdd28cagpbc",
"routeId": "cmisbzwqz00aezfddf9vgeeqy",
"moleculeId": "nfor1j340o7bpf1znsazm5yq",
"parentId": "cmisbzwqz00afzfdd79avcc7d",
"reactionStepId": "ct3vf6z1kihvxab7wye0ogny",
"isLeaf": false,
"molecule": {
"id": "nfor1j340o7bpf1znsazm5yq",
"inchikey": "IXGMHYHWSPDNNS-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Cl)c2ccccc12"
},
"reactionStep": {
"id": "ct3vf6z1kihvxab7wye0ogny",
"reactionHash": "99bd442f62c5ae4ffbf5c3da570c110a28173a544b46474c5204c4b13f7d05fc",
"template": null,
"metadata": "{\"ID\":\"US20130197026A1;0243;1402102\",\"rsmi\":\"O=S(Cl)[Cl:8].O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[c:14]2[c:9]1[cH:10][cH:11][cH:12][cH:13]2)=[O:7]>ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[Cl:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]12\"}"
},
"children": [
{
"id": "cmisbzwr000akzfddihhujjcd",
"routeId": "cmisbzwqz00aezfddf9vgeeqy",
"moleculeId": "y1o434a1oodehaoinici98l7",
"parentId": "cmisbzwqz00ahzfdd28cagpbc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y1o434a1oodehaoinici98l7",
"inchikey": "SIVYRLBDAPKADZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)c2ccccc12"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwr000alzfddmythfjug",
"routeId": "cmisbzwqz00aezfddf9vgeeqy",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwqz00ahzfdd28cagpbc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}