Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2
InChiKey
AGGNLIHCEHJSIH-UHFFFAOYSA-N
Route Signature
65f3991529523faa852061b103f31fa73c83135259828fb1492a4f82a8f79f7c
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00o903yk19ddihd4vdrb",
"signature": "65f3991529523faa852061b103f31fa73c83135259828fb1492a4f82a8f79f7c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dbv02q8a8ddixmk3tdt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00504",
"moleculeId": "ek9fq3cwpfgfwh5ksobdihl1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ek9fq3cwpfgfwh5ksobdihl1",
"inchikey": "AGGNLIHCEHJSIH-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc00oa03yl19ddrnpqsmed",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "ek9fq3cwpfgfwh5ksobdihl1",
"parentId": null,
"reactionStepId": "gkqzpyg39nq9tutjnr56odd4",
"isLeaf": false,
"molecule": {
"id": "ek9fq3cwpfgfwh5ksobdihl1",
"inchikey": "AGGNLIHCEHJSIH-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2"
},
"reactionStep": {
"id": "gkqzpyg39nq9tutjnr56odd4",
"reactionHash": "40ae87e236482f80a3e0df69674805b165b4833236c5677a8e9c358e092e40b7",
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0492;1777208\",\"rsmi\":\"CCO[C:14]([C:11](Br)([CH3:12])[CH3:13])=[O:15].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([NH2:16])[c:9]([OH:10])[c:17]([Br:18])[cH:19]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]2[c:9]([c:17]([Br:18])[cH:19]1)[O:10][C:11]([CH3:12])([CH3:13])[C:14](=[O:15])[NH:16]2\"}"
},
"children": [
{
"id": "cmisc00oa03ym19ddrxur4h3q",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "qdh5ngasuwoohy8erva9j6e2",
"parentId": "cmisc00oa03yl19ddrnpqsmed",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qdh5ngasuwoohy8erva9j6e2",
"inchikey": "IOLQWGVDEFWYNP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(C)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00oa03yn19ddji9g0rnu",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "xgvv2h2pnm0ksdynscy3hbmj",
"parentId": "cmisc00oa03yl19ddrnpqsmed",
"reactionStepId": "ngq1dxs7zppcyy6h53dvczvs",
"isLeaf": false,
"molecule": {
"id": "xgvv2h2pnm0ksdynscy3hbmj",
"inchikey": "LRHGNERLFONKMO-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(N)c(O)c(Br)c1"
},
"reactionStep": {
"id": "ngq1dxs7zppcyy6h53dvczvs",
"reactionHash": "cf7148d24bdebb4322db2f8e326c968eebe810113bb251b5023f44a2e0a1f723",
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0435;1777187\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:14][c:12]([Br:13])[c:10]1[OH:11]>CCO>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([NH2:9])[c:10]([OH:11])[c:12]([Br:13])[cH:14]1\"}"
},
"children": [
{
"id": "cmisc00oa03yo19dd8t7si4sw",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "qnnt2b8voxvi96gvrw3nx7dc",
"parentId": "cmisc00oa03yn19ddji9g0rnu",
"reactionStepId": "cxiu4rg4gnh5kyua7gqd0wz9",
"isLeaf": false,
"molecule": {
"id": "qnnt2b8voxvi96gvrw3nx7dc",
"inchikey": "XFPYMWRIAIHLLX-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c(O)c([N+](=O)[O-])c1"
},
"reactionStep": {
"id": "cxiu4rg4gnh5kyua7gqd0wz9",
"reactionHash": "ec16c4cf13f090a6323013c2e406852cd83d1869dc6e2e1cb9b4bc77c9eacfa9",
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0433;1777186\",\"rsmi\":\"Br[Br:9].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:10]([OH:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>CC(=O)O.O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([Br:9])[c:10]([OH:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc00oa03yp19dduzn3pi3s",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc00oa03yo19dd8t7si4sw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ob03yq19ddszhn02t4",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "o9uznf3au5cyj6ec4rhivyja",
"parentId": "cmisc00oa03yo19dd8t7si4sw",
"reactionStepId": "fyrrfrke7ag4lgqokr1l396h",
"isLeaf": false,
"molecule": {
"id": "o9uznf3au5cyj6ec4rhivyja",
"inchikey": "SGMLLKMQYTWRJX-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1"
},
"reactionStep": {
"id": "fyrrfrke7ag4lgqokr1l396h",
"reactionHash": "ba279c87dba21c4a0cf173efde04982c1041dcaef2c88c44ab55565f1bbe6ea4",
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0431;1777185\",\"rsmi\":\"O[N+:9](=[O:10])[O-:11].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:12]([OH:13])[cH:14][cH:15]1>CC(=O)O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([N+:9](=[O:10])[O-:11])[c:12]([OH:13])[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc00ob03yr19ddlsuiyg1j",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "eqahi2efueo20x65yifj9yx8",
"parentId": "cmisc00ob03yq19ddszhn02t4",
"reactionStepId": "h26ebdaukt576v3odethl2kg",
"isLeaf": false,
"molecule": {
"id": "eqahi2efueo20x65yifj9yx8",
"inchikey": "QIFHJXTUYMXRID-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(O)cc1"
},
"reactionStep": {
"id": "h26ebdaukt576v3odethl2kg",
"reactionHash": "ad279f82ca984e88b11addaa0e74f45d62c024cfa4641b7f4b37efddf8ccd632",
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0429;1777184\",\"rsmi\":\"[CH3:1][CH2:2][S:3][c:6]1[cH:7][cH:8][c:9]([OH:10])[cH:11][cH:12]1.OS(O[OH:5])=[O:4]>CCO.O.[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:9]([OH:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc00ob03yt19ddox4tsc8w",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "pg6misu6a0h1c5wu6ue6h9m3",
"parentId": "cmisc00ob03yr19ddlsuiyg1j",
"reactionStepId": "m4ejtt9xnhzpnb42nemsw85y",
"isLeaf": false,
"molecule": {
"id": "pg6misu6a0h1c5wu6ue6h9m3",
"inchikey": "FMIHFTDZEIOVQX-UHFFFAOYSA-N",
"smiles": "CCSc1ccc(O)cc1"
},
"reactionStep": {
"id": "m4ejtt9xnhzpnb42nemsw85y",
"reactionHash": "b46f6d9752b7c0019b21ac7a0f90403f40fcd0a9dc2bb693b81ffce60e483cb4",
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0427;1777183\",\"rsmi\":\"I[CH2:2][CH3:1].[SH:3][c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]1>CC(C)=O.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][S:3][c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]1\"}"
},
"children": [
{
"id": "cmisc00ob03yv19ddmtzjt5na",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc00ob03yt19ddox4tsc8w",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ob03yw19ddymd9ufop",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "j8jhp78oqgur24397n5fjd3o",
"parentId": "cmisc00ob03yt19ddox4tsc8w",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j8jhp78oqgur24397n5fjd3o",
"inchikey": "BXAVKNRWVKUTLY-UHFFFAOYSA-N",
"smiles": "Oc1ccc(S)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00ob03yu19ddpoeszlr4",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc00ob03yr19ddlsuiyg1j",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00ob03ys19dd44no091d",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00ob03yq19ddszhn02t4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}