Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(c1)S(=O)(=O)Nc1c-2ccc2cccnc12
InChiKey
NIYIGRWQEDMEMR-UHFFFAOYSA-N
Route Content Hash
3efd8da41149fcd96e2165582fe64d474dcf05d64899616df819ec9c72501e90
Route Signature
2ca9f4a98313e3a9d6f357590f4ec684fdc34c0b0a148c42fc09c2b94e6148a6
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0097029q19ddjb00835l",
"signature": "2ca9f4a98313e3a9d6f357590f4ec684fdc34c0b0a148c42fc09c2b94e6148a6",
"contentHash": "3efd8da41149fcd96e2165582fe64d474dcf05d64899616df819ec9c72501e90",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d1q01doa8ddx55fpcwe",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01011",
"moleculeId": "oxw8nzvh23bi2lp7ojk7mtfp",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oxw8nzvh23bi2lp7ojk7mtfp",
"inchikey": "NIYIGRWQEDMEMR-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)S(=O)(=O)Nc1c-2ccc2cccnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0098029r19ddj429wdza",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "oxw8nzvh23bi2lp7ojk7mtfp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;1752;1623572\",\"rsmi\":\"N[c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:21][c:20]1[S:17]([NH:16][c:15]1[cH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12][n:13][c:14]21)(=[O:18])=[O:19]>C1CCOC1.CC(=O)O.CC(C)(C)ON=O>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:20]([cH:21]1)[S:17](=[O:18])(=[O:19])[NH:16][c:15]1[c:6]-2[cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12][n:13][c:14]21\"}",
"molecule": {
"id": "oxw8nzvh23bi2lp7ojk7mtfp",
"inchikey": "NIYIGRWQEDMEMR-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(c1)S(=O)(=O)Nc1c-2ccc2cccnc12"
},
"children": [
{
"id": "cmisc0098029s19ddqrbndlzo",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "tmx6kadml29vl76ueo8ayx6i",
"parentId": "cmisc0098029r19ddj429wdza",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;1515;1623517\",\"rsmi\":\"O=[N+:20]([O-])[c:19]1[c:4]([S:5](=[O:6])(=[O:7])[NH:8][c:9]2[c:10]3[n:11][cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18]2)[cH:3][c:2]([CH3:1])[cH:22][cH:21]1>CCO.Cl.Cl[Sn]Cl>[CH3:1][c:2]1[cH:3][c:4]([S:5](=[O:6])(=[O:7])[NH:8][c:9]2[c:10]3[n:11][cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18]2)[c:19]([NH2:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "tmx6kadml29vl76ueo8ayx6i",
"inchikey": "YCFVNQSPEZEEBG-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(S(=O)(=O)Nc2cccc3cccnc23)c1"
},
"children": [
{
"id": "cmisc0098029t19dd21d7vg3b",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "dh7633h698eh8v29co6wz0s0",
"parentId": "cmisc0098029s19ddqrbndlzo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;1392;1623479\",\"rsmi\":\"Cl[S:5]([c:4]1[cH:3][c:2]([CH3:1])[cH:24][cH:23][c:19]1[N+:20](=[O:21])[O-:22])(=[O:6])=[O:7].[NH2:8][c:9]1[c:10]2[n:11][cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17][cH:18]1>ClCCl.c1ccncc1>[CH3:1][c:2]1[cH:3][c:4]([S:5](=[O:6])(=[O:7])[NH:8][c:9]2[c:10]3[n:11][cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18]2)[c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "dh7633h698eh8v29co6wz0s0",
"inchikey": "KAJAXOSNXHGVDJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c(S(=O)(=O)Nc2cccc3cccnc23)c1"
},
"children": [
{
"id": "cmisc0098029u19ddvvl9jnwt",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "cvbie9vtr1efw20q3i4r1uij",
"parentId": "cmisc0098029t19dd21d7vg3b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;2228;1623668\",\"rsmi\":\"O=S(Cl)[Cl:8].O[S:5]([c:4]1[cH:3][c:2]([CH3:1])[cH:14][cH:13][c:9]1[N+:10](=[O:11])[O-:12])(=[O:6])=[O:7]>CN(C)C=O>[CH3:1][c:2]1[cH:3][c:4]([S:5](=[O:6])(=[O:7])[Cl:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "cvbie9vtr1efw20q3i4r1uij",
"inchikey": "BMYVMTZPQQYAJR-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c(S(=O)(=O)Cl)c1"
},
"children": [
{
"id": "cmisc0098029w19ddbtrcf9jf",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "kpzwjxpfkmnoa9wrpcjd1dab",
"parentId": "cmisc0098029u19ddvvl9jnwt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140364424A1;2212;1623661\",\"rsmi\":\"F[c:4]1[cH:3][c:2]([CH3:1])[cH:14][cH:13][c:9]1[N+:10](=[O:11])[O-:12].[S:5]([OH:6])(=[O:7])[OH:8]>CCO.O.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([S:5](=[O:6])(=[O:7])[OH:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "kpzwjxpfkmnoa9wrpcjd1dab",
"inchikey": "ZQPNEANUNYLWSN-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1"
},
"children": [
{
"id": "cmisc0099029y19dd4gtbsdgy",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "nsnrq9yfgosr7u5pvtnyh3ft",
"parentId": "cmisc0098029w19ddbtrcf9jf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nsnrq9yfgosr7u5pvtnyh3ft",
"inchikey": "WZMOWQCNPFDWPA-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c(F)c1"
},
"children": []
},
{
"id": "cmisc0099029z19ddr3qmo15d",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "qzsix6zlfcj7dswn0vsntnlm",
"parentId": "cmisc0098029w19ddbtrcf9jf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qzsix6zlfcj7dswn0vsntnlm",
"inchikey": "LSNNMFCWUKXFEE-UHFFFAOYSA-N",
"smiles": "O=S(O)O"
},
"children": []
}
]
},
{
"id": "cmisc0099029x19ddys4wvxhp",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0098029u19ddvvl9jnwt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0098029v19ddzaetuq1o",
"routeId": "cmisc0097029q19ddjb00835l",
"moleculeId": "hq3am8wykop3xjhvdccz97ci",
"parentId": "cmisc0098029t19dd21d7vg3b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hq3am8wykop3xjhvdccz97ci",
"inchikey": "WREVVZMUNPAPOV-UHFFFAOYSA-N",
"smiles": "Nc1cccc2cccnc12"
},
"children": []
}
]
}
]
}
]
}
}