Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21
InChiKey
QTTNKUWTLRRACA-UHFFFAOYSA-N
Route Content Hash
92cc69d73ea2d28890f389e2ea92c7d4df3c35224b33324a1a148b71d5fce8ce
Route Signature
e3bd79b3cd13f4558b5d7923115c53afcbbcdbbfd4bd06ea827f508bfa94cd3f
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00kb03ii19ddns3tr056",
"signature": "e3bd79b3cd13f4558b5d7923115c53afcbbcdbbfd4bd06ea827f508bfa94cd3f",
"contentHash": "92cc69d73ea2d28890f389e2ea92c7d4df3c35224b33324a1a148b71d5fce8ce",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kb03ih19ddy4o2wlps",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00825",
"moleculeId": "wnfw3pwyasb5hyvffstbyt6o",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wnfw3pwyasb5hyvffstbyt6o",
"inchikey": "QTTNKUWTLRRACA-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kb03ij19dd98bso503",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "wnfw3pwyasb5hyvffstbyt6o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395533\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][C:5]1([OH:6])[CH2:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([F:14])[cH:15][c:16]21>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][C:5]1([OH:6])[CH2:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([F:14])[cH:15][c:16]21\"}",
"molecule": {
"id": "wnfw3pwyasb5hyvffstbyt6o",
"inchikey": "QTTNKUWTLRRACA-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"children": [
{
"id": "cmisc00kb03ik19ddd6vc44ih",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "b4k7eqydo62jmp62ajxu6zpr",
"parentId": "cmisc00kb03ij19dd98bso503",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395532\",\"rsmi\":\"[C:7]1(=[O:8])[CH2:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[cH:17][c:18]21.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH3:6]>C1CCOC1.CC(C)=O.CC(C)NC(C)C.CC(C)NC(C)C.CCCCCC.O.O=C=O.Cl.[Li+].[Li]CCCC.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[cH:17][c:18]21\"}",
"molecule": {
"id": "b4k7eqydo62jmp62ajxu6zpr",
"inchikey": "OXNGIRUEMCWHJH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"children": [
{
"id": "cmisc00kb03il19ddq4dagei5",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "x7oql1e1yu7emj8wavga59ni",
"parentId": "cmisc00kb03ik19ddd6vc44ih",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x7oql1e1yu7emj8wavga59ni",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"children": []
},
{
"id": "cmisc00kc03im19dddq8wlp1o",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "y7m8jbbfqrjy2261ku5w59ju",
"parentId": "cmisc00kb03ik19ddd6vc44ih",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395531\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][c:5]1[c:6]([Cl:7])[cH:8][c:9]([F:10])[cH:11][cH:12]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[c:6]([Cl:7])[cH:8][c:9]([F:10])[cH:11][c:12]21\"}",
"molecule": {
"id": "y7m8jbbfqrjy2261ku5w59ju",
"inchikey": "PADRGRWYNJBMQI-UHFFFAOYSA-N",
"smiles": "O=C1CCc2c(Cl)cc(F)cc21"
},
"children": [
{
"id": "cmisc00kc03in19ddl2sisatv",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "zlsvdmpmtsk0qhjov9v0z77a",
"parentId": "cmisc00kc03im19dddq8wlp1o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395530\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[CH2:4][CH2:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1>ClCCl>[O:1]=[C:2]([Cl:3])[CH2:4][CH2:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "zlsvdmpmtsk0qhjov9v0z77a",
"inchikey": "VTZSTLXFQPRKGL-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCc1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisc00kc03io19ddqyngd4ni",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc00kc03in19ddl2sisatv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc00kc03ip19ddsyvt8miy",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "huvcztysghgkfb5fjzikp8za",
"parentId": "cmisc00kc03in19ddl2sisatv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395529\",\"rsmi\":\"[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1>CCO.O.O=[Pt].[H][H]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "huvcztysghgkfb5fjzikp8za",
"inchikey": "CWLAMJYAQMNGPA-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisc00kc03iq19ddho4ur4b4",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "uuovgirdjcfnb0v6d5520ufb",
"parentId": "cmisc00kc03ip19ddsyvt8miy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05708033;;395528\",\"rsmi\":\"O=C(O)[CH2:4][C:2](=[O:1])[OH:3].O=[CH:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1>C1CCNCC1.Cl.O.c1ccncc1>[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "uuovgirdjcfnb0v6d5520ufb",
"inchikey": "RJCWBTRMWGOREZ-UHFFFAOYSA-N",
"smiles": "O=C(O)C=Cc1ccc(F)cc1Cl"
},
"children": [
{
"id": "cmisc00kc03ir19dddt8iirbq",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "ehwsb574vgjjs1p1tjzbn4y7",
"parentId": "cmisc00kc03iq19ddho4ur4b4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ehwsb574vgjjs1p1tjzbn4y7",
"inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)O"
},
"children": []
},
{
"id": "cmisc00kc03is19dd55eb15wn",
"routeId": "cmisc00kb03ii19ddns3tr056",
"moleculeId": "uhlzde57wxup4az65g11pb95",
"parentId": "cmisc00kc03iq19ddho4ur4b4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uhlzde57wxup4az65g11pb95",
"inchikey": "KMQWNQKESAHDKD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}