Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(S(=O)(=O)Nc2cc(C(C)(C)O)ccc2Cl)cc1OC
InChiKey
MHEXYVMTXFUYCZ-UHFFFAOYSA-N
Route Signature
308c0dbbf3bcdbc09174c36c7e11eae8e0caac117204c94a28d9b3ceab05654c
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aua03l67qddtiuz2wnm",
"signature": "308c0dbbf3bcdbc09174c36c7e11eae8e0caac117204c94a28d9b3ceab05654c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0au903l57qdddun7e8im",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00518",
"moleculeId": "m5i6fay9vr05gjto9em2zcvk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m5i6fay9vr05gjto9em2zcvk",
"inchikey": "MHEXYVMTXFUYCZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(C(C)(C)O)ccc2Cl)cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aua03l77qdd6orlluwq",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "m5i6fay9vr05gjto9em2zcvk",
"parentId": null,
"reactionStepId": "sybmjvgi41dyb500grhokwy4",
"isLeaf": false,
"molecule": {
"id": "m5i6fay9vr05gjto9em2zcvk",
"inchikey": "MHEXYVMTXFUYCZ-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(C(C)(C)O)ccc2Cl)cc1OC"
},
"reactionStep": {
"id": "sybmjvgi41dyb500grhokwy4",
"reactionHash": "c56a8b5221e3d4989463eda5e0a5eaee9ff71bca23dee7a06f9cbfc0f071bedf",
"template": null,
"metadata": "{\"ID\":\"US20090275588A1;0219;786629\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:22])[cH:23]2)[cH:24][cH:25]1.[Li][CH3:21]>C1CCOC1.CCOCC>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([C:19]([CH3:20])([CH3:21])[OH:22])[cH:23]2)[cH:24][cH:25]1\"}"
},
"children": [
{
"id": "cmisc0aua03l87qddxxqkizr9",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "r3lxtbhftd01m7chhy7gys6t",
"parentId": "cmisc0aua03l77qdd6orlluwq",
"reactionStepId": "ezoufkm81b3m1u7owbysnp50",
"isLeaf": false,
"molecule": {
"id": "r3lxtbhftd01m7chhy7gys6t",
"inchikey": "MJUBTBIOQBFAGY-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(C(C)=O)ccc2Cl)cc1OC"
},
"reactionStep": {
"id": "ezoufkm81b3m1u7owbysnp50",
"reactionHash": "63b1ade480969b03e57a7f094f3fa81b3889b01efb60409da8c0551017173f41",
"template": null,
"metadata": "{\"ID\":\"US20090275588A1;0218;786628\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([CH:19]([CH3:20])[OH:21])[cH:22]2)[cH:23][cH:24]1>C1CCOC1.ClCCl.O=[Mn]=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:21])[cH:22]2)[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc0aub03la7qddubvb36m5",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "opwdu8bbsilwc3o4v5dqnrqa",
"parentId": "cmisc0aua03l87qddxxqkizr9",
"reactionStepId": "bb6fb33agpmhsgeu6se8agzr",
"isLeaf": false,
"molecule": {
"id": "opwdu8bbsilwc3o4v5dqnrqa",
"inchikey": "VTBHTXKSCGYJHU-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(C(C)O)ccc2Cl)cc1OC"
},
"reactionStep": {
"id": "bb6fb33agpmhsgeu6se8agzr",
"reactionHash": "155f8ad122e0bc5ddf38ed2615a82f36a6b1bb8ac0c8a867e4bbe7dbcaae1c17",
"template": null,
"metadata": "{\"ID\":\"US20090275588A1;0216;786627\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([CH:19]=[O:21])[cH:22]2)[cH:23][cH:24]1.[Li][CH3:20]>C1CCOC1.CCOCC>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([CH:19]([CH3:20])[OH:21])[cH:22]2)[cH:23][cH:24]1\"}"
},
"children": [
{
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"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "j9by1vzleco3zubabo4xzq31",
"parentId": "cmisc0aub03la7qddubvb36m5",
"reactionStepId": "yap47f6ygmz6gfc7r2i9pfdz",
"isLeaf": false,
"molecule": {
"id": "j9by1vzleco3zubabo4xzq31",
"inchikey": "YUIUUTFWSKOWHY-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(C=O)ccc2Cl)cc1OC"
},
"reactionStep": {
"id": "yap47f6ygmz6gfc7r2i9pfdz",
"reactionHash": "c722b4412a32fe668a63d9a72840c9cacdab9c9dee4c768fb902a55cb5ed4c17",
"template": null,
"metadata": "{\"ID\":\"US20090275588A1;0214;786626\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([CH2:19][OH:20])[cH:21]2)[cH:22][cH:23]1>C1CCOC1.ClCCl.O=[Mn]=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([CH:19]=[O:20])[cH:21]2)[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisc0aub03ld7qddakdkp8qi",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "ubnttoen07qr96zcku2mak2g",
"parentId": "cmisc0aub03lb7qdd9z4ic5hj",
"reactionStepId": "lkxb1tnyon6qau9g8cj729mu",
"isLeaf": false,
"molecule": {
"id": "ubnttoen07qr96zcku2mak2g",
"inchikey": "KVLPQYBQBYYDKW-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Nc2cc(CO)ccc2Cl)cc1OC"
},
"reactionStep": {
"id": "lkxb1tnyon6qau9g8cj729mu",
"reactionHash": "0def250aa81a9bff2b1864749fe7c67a80b519f541c30adddff9b23d2f0909a0",
"template": null,
"metadata": "{\"ID\":\"US20090275588A1;0212;786625\",\"rsmi\":\"Cl[S:9]([c:8]1[cH:7][c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[cH:23][cH:22]1)(=[O:10])=[O:11].[NH2:12][c:13]1[c:14]([Cl:15])[cH:16][cH:17][c:18]([CH2:19][OH:20])[cH:21]1>c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([CH2:19][OH:20])[cH:21]2)[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisc0aub03le7qddl2d09rbf",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "omqcq74qz003jdhn5a1vgs10",
"parentId": "cmisc0aub03ld7qddakdkp8qi",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "omqcq74qz003jdhn5a1vgs10",
"inchikey": "RSJSYCZYQNJQPY-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)Cl)cc1OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aub03lf7qddk4cydsxz",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "nyaiq5ismjnql6lm9nekjx7r",
"parentId": "cmisc0aub03ld7qddakdkp8qi",
"reactionStepId": "xwm66wnz5x92ynhw373ey63f",
"isLeaf": false,
"molecule": {
"id": "nyaiq5ismjnql6lm9nekjx7r",
"inchikey": "XKGOGOLMEYUITI-UHFFFAOYSA-N",
"smiles": "Nc1cc(CO)ccc1Cl"
},
"reactionStep": {
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"reactionHash": "cd8e19f52dff88024d07256b3d012aa273014e91440793a09a430ccfa6623adb",
"template": null,
"metadata": "{\"ID\":\"US20090275588A1;0211;786624\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([CH2:8][OH:9])[cH:10]1>CO.Cl.[Fe].[Na+].O>[NH2:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([CH2:8][OH:9])[cH:10]1\"}"
},
"children": [
{
"id": "cmisc0aub03lg7qddsipan4wt",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "v4870dq4i6ijgnyhy3mkjyhs",
"parentId": "cmisc0aub03lf7qddk4cydsxz",
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"isLeaf": true,
"molecule": {
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"inchikey": "QLLRQJDSYJIXTN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(CO)ccc1Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aub03lc7qdda13gk3rx",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "l215itsk2pg42kpkv0yeeu1j",
"parentId": "cmisc0aub03la7qddubvb36m5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l215itsk2pg42kpkv0yeeu1j",
"inchikey": "DVSDBMFJEQPWNO-UHFFFAOYSA-N",
"smiles": "[Li][CH3]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0aub03l97qddx2wutim6",
"routeId": "cmisc0aua03l67qddtiuz2wnm",
"moleculeId": "l215itsk2pg42kpkv0yeeu1j",
"parentId": "cmisc0aua03l77qdd6orlluwq",
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"isLeaf": true,
"molecule": {
"id": "l215itsk2pg42kpkv0yeeu1j",
"inchikey": "DVSDBMFJEQPWNO-UHFFFAOYSA-N",
"smiles": "[Li][CH3]"
},
"reactionStep": null,
"children": []
}
]
}
}