Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc(-c2cccc(N)n2)c(OC)cc1O
InChiKey
LDRVXXVLWYQRMP-UHFFFAOYSA-N
Route Content Hash
e3fa5e4eec9f1df5e78ab2f03794a8f45a77830b7b5c402ba4f510a67fe246ff
Route Signature
e78580e1e7c3b9beb11cfe51e7be024cca0d2a15645ac8bb0faba3139a9b20f5
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b2p04j97qddo4mfsxs7",
"signature": "e78580e1e7c3b9beb11cfe51e7be024cca0d2a15645ac8bb0faba3139a9b20f5",
"contentHash": "e3fa5e4eec9f1df5e78ab2f03794a8f45a77830b7b5c402ba4f510a67fe246ff",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b2p04j87qddcjxwzjzv",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00040",
"moleculeId": "z3m1fjxhh3bh9g470fb8o4nq",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z3m1fjxhh3bh9g470fb8o4nq",
"inchikey": "LDRVXXVLWYQRMP-UHFFFAOYSA-N",
"smiles": "CCc1cc(-c2cccc(N)n2)c(OC)cc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b2q04ja7qdd88olkn8m",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "z3m1fjxhh3bh9g470fb8o4nq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032847A1;0116;226562\",\"rsmi\":\"Cc1ccc(C)[n:14]1-[c:13]1[n:12][c:11](-[c:10]2[c:7]([O:8][CH3:9])[cH:6][c:4]([OH:5])[c:3]([CH2:2][CH3:1])[cH:18]2)[cH:17][cH:16][cH:15]1>CCCCCC.CCO.CCOC(C)=O.Cl.NO.O>[CH3:1][CH2:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([O:8][CH3:9])[c:10](-[c:11]2[n:12][c:13]([NH2:14])[cH:15][cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "z3m1fjxhh3bh9g470fb8o4nq",
"inchikey": "LDRVXXVLWYQRMP-UHFFFAOYSA-N",
"smiles": "CCc1cc(-c2cccc(N)n2)c(OC)cc1O"
},
"children": [
{
"id": "cmisc0b2q04jb7qddemu3nemq",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "sk66gebcqai04x01l84zz6bp",
"parentId": "cmisc0b2q04ja7qdd88olkn8m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032847A1;0114;226561\",\"rsmi\":\"c1ccc(C[O:24][c:23]2[c:3]([CH2:2][CH3:1])[cH:4][c:5](-[c:6]3[n:7][c:8](-[n:9]4[c:10]([CH3:11])[cH:12][cH:13][c:14]4[CH3:15])[cH:16][cH:17][cH:18]3)[c:19]([O:20][CH3:21])[cH:22]2)cc1>CO.O=CO.N.O.O.[Pd+2]>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][c:8](-[n:9]3[c:10]([CH3:11])[cH:12][cH:13][c:14]3[CH3:15])[cH:16][cH:17][cH:18]2)[c:19]([O:20][CH3:21])[cH:22][c:23]1[OH:24]\"}",
"molecule": {
"id": "sk66gebcqai04x01l84zz6bp",
"inchikey": "GAXIPXWSSPSPTC-UHFFFAOYSA-N",
"smiles": "CCc1cc(-c2cccc(-n3c(C)ccc3C)n2)c(OC)cc1O"
},
"children": [
{
"id": "cmisc0b2q04jc7qddlx197pqh",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "etggkl20efwle2ylbyq6g294",
"parentId": "cmisc0b2q04jb7qddemu3nemq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032847A1;0059;226553\",\"rsmi\":\"Br[c:6]1[n:7][c:8](-[n:9]2[c:10]([CH3:11])[cH:12][cH:13][c:14]2[CH3:15])[cH:16][cH:17][cH:18]1.OB(O)[c:5]1[cH:4][c:3]([CH2:2][CH3:1])[c:23]([O:24][CH2:25][c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[cH:22][c:19]1[O:20][CH3:21]>C1CCOC1.CCO.CO.O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][c:8](-[n:9]3[c:10]([CH3:11])[cH:12][cH:13][c:14]3[CH3:15])[cH:16][cH:17][cH:18]2)[c:19]([O:20][CH3:21])[cH:22][c:23]1[O:24][CH2:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "etggkl20efwle2ylbyq6g294",
"inchikey": "IOHXAHRLUWWTQW-UHFFFAOYSA-N",
"smiles": "CCc1cc(-c2cccc(-n3c(C)ccc3C)n2)c(OC)cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0b2q04jd7qddhqycavco",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "u79jv8zj7b6771dmc0pswho4",
"parentId": "cmisc0b2q04jc7qddlx197pqh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032847A1;0058;226552\",\"rsmi\":\"Br[c:5]1[cH:4][c:3]([CH2:2][CH3:1])[c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:12][c:9]1[O:10][CH3:11].CCO[B:6]([O:7]CC)[O:8]CC>C1CCOC1.CCOCC.COCCOC.[Li]CCCC>[CH3:1][CH2:2][c:3]1[cH:4][c:5]([B:6]([OH:7])[OH:8])[c:9]([O:10][CH3:11])[cH:12][c:13]1[O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "u79jv8zj7b6771dmc0pswho4",
"inchikey": "AIUGXJWHMJMDFV-UHFFFAOYSA-N",
"smiles": "CCc1cc(B(O)O)c(OC)cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0b2q04jf7qdd9kp30xf9",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "uvwbx7hgunmbkz6y33i715rw",
"parentId": "cmisc0b2q04jd7qddhqycavco",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uvwbx7hgunmbkz6y33i715rw",
"inchikey": "AJSTXXYNEIHPMD-UHFFFAOYSA-N",
"smiles": "CCOB(OCC)OCC"
},
"children": []
},
{
"id": "cmisc0b2q04jg7qddq0kt40qy",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "xm6l25zhwel0m6cpvbqb5e52",
"parentId": "cmisc0b2q04jd7qddhqycavco",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032847A1;0057;226551\",\"rsmi\":\"O=C1CCC(=O)N1[Br:6].[CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:7]([O:8][CH3:9])[cH:10][c:11]1[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][c:3]1[cH:4][c:5]([Br:6])[c:7]([O:8][CH3:9])[cH:10][c:11]1[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "xm6l25zhwel0m6cpvbqb5e52",
"inchikey": "UCXDZSQUXXBATB-UHFFFAOYSA-N",
"smiles": "CCc1cc(Br)c(OC)cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0b2q04jh7qddx2knx66h",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "s3jtlblo7ni3z3y158hu58ox",
"parentId": "cmisc0b2q04jg7qddq0kt40qy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032847A1;0102;226555\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[CH3:1][CH2:2][c:3]1[c:4]([OH:5])[cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]([O:15][CH3:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "s3jtlblo7ni3z3y158hu58ox",
"inchikey": "CXSGMTWDDFSLIV-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0b2r04jj7qddwsloreh0",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0b2q04jh7qddx2knx66h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0b2s04jk7qdd7ma7pcye",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "qaaouqfcrcrucxc9v8qj4xxf",
"parentId": "cmisc0b2q04jh7qddx2knx66h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032847A1;0100;226554\",\"rsmi\":\"O=[C:2]([CH3:1])[c:3]1[c:4]([OH:5])[cH:6][c:7]([O:8][CH3:9])[cH:10][cH:11]1>C1CCOC1.CCN(CC)CC.CCOC(=O)Cl.Cl.O.B.[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([O:8][CH3:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "qaaouqfcrcrucxc9v8qj4xxf",
"inchikey": "HPURPVUTEGLILL-UHFFFAOYSA-N",
"smiles": "CCc1ccc(OC)cc1O"
},
"children": [
{
"id": "cmisc0b2s04jl7qddnq4q8b35",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "fzn9haol4hc4hvrivxuq0js5",
"parentId": "cmisc0b2s04jk7qdd7ma7pcye",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fzn9haol4hc4hvrivxuq0js5",
"inchikey": "UILPJVPSNHJFIK-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(C)=O)c(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0b2r04ji7qddbxyqlal5",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0b2q04jg7qddq0kt40qy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0b2q04je7qddbknibtxc",
"routeId": "cmisc0b2p04j97qddo4mfsxs7",
"moleculeId": "rdnodqe018v3u07m21egax7u",
"parentId": "cmisc0b2q04jc7qddlx197pqh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rdnodqe018v3u07m21egax7u",
"inchikey": "AEKQCMMJOMDJPC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1cccc(Br)n1"
},
"children": []
}
]
}
]
}
]
}
}