Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1
InChiKey
ZHXAPIVBWDJTLN-UHFFFAOYSA-N
Route Signature
1a89e78f074074a92143fa76b7e94e69d466d25d44c6b223efbb38471c9aaff3
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_6551f976b639ad55644096e8",
"signature": "1a89e78f074074a92143fa76b7e94e69d466d25d44c6b223efbb38471c9aaff3",
"contentHash": "44cba738acabe34d3327ab3c31996f66f1eba63aafb31d0b7426543a3347e7cb",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_5bd71cac1db816c95369dccb",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00272",
"moleculeId": "sa_e7fafdecc6b55068c9b8d5eb",
"smiles": "CC(C)c1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_e7fafdecc6b55068c9b8d5eb",
"inchikey": "ZHXAPIVBWDJTLN-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9340",
"routeId": "sa_6551f976b639ad55644096e8",
"moleculeId": "sa_e7fafdecc6b55068c9b8d5eb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e7fafdecc6b55068c9b8d5eb",
"inchikey": "ZHXAPIVBWDJTLN-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1"
},
"smiles": "CC(C)c1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1",
"reactionStepId": "sa_fc85933c35b6d59bdb528a8f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100160398A1;0281;903321\",\"rsmi\":\"CC[O:24][C:22]([c:21]1[c:15]2[cH:14][cH:13][c:12](-[c:11]3[cH:10][cH:9][c:8]([O:7][CH2:6][c:5]4[c:4]([CH:2]([CH3:1])[CH3:3])[o:38][n:37][c:27]4[CH2:28][c:29]4[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]4[Cl:36])[cH:26][cH:25]3)[cH:17][c:16]2[cH:18][cH:19][cH:20]1)=[O:23]>C1CCOC1.CCO.Cl.[Na+].O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]4[c:16]([cH:17]3)[cH:18][cH:19][cH:20][c:21]4[C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[c:27]([CH2:28][c:29]2[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]2[Cl:36])[n:37][o:38]1\"},\"mapped_reaction_smiles\":\"CC[O:24][C:22]([c:21]1[c:15]2[cH:14][cH:13][c:12](-[c:11]3[cH:10][cH:9][c:8]([O:7][CH2:6][c:5]4[c:4]([CH:2]([CH3:1])[CH3:3])[o:38][n:37][c:27]4[CH2:28][c:29]4[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]4[Cl:36])[cH:26][cH:25]3)[cH:17][c:16]2[cH:18][cH:19][cH:20]1)=[O:23]>C1CCOC1.CCO.Cl.[Na+].O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]4[c:16]([cH:17]3)[cH:18][cH:19][cH:20][c:21]4[C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[c:27]([CH2:28][c:29]2[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]2[Cl:36])[n:37][o:38]1\"}",
"reactionStep": {
"id": "sa_fc85933c35b6d59bdb528a8f",
"reactionHash": "9ea74cca8a502875ef89158401fa5b7b62d409b459f8f018224fd389c2d656a9"
},
"children": [
{
"id": "9341",
"routeId": "sa_6551f976b639ad55644096e8",
"moleculeId": "sa_8c2d85cfaf1b7dd6425ea251",
"parentId": "9340",
"isLeaf": false,
"molecule": {
"id": "sa_8c2d85cfaf1b7dd6425ea251",
"inchikey": "APXXRGHXXYQGHH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cccc2cc(-c3ccc(OCc4c(Cc5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc12"
},
"smiles": "CCOC(=O)c1cccc2cc(-c3ccc(OCc4c(Cc5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc12",
"reactionStepId": "sa_39138295e72cdb7cb4174371",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100160398A1;0279;903320\",\"rsmi\":\"O[c:16]1[cH:15][cH:14][c:13](-[c:12]2[cH:11][c:10]3[cH:9][cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:40]3[cH:39][cH:38]2)[cH:37][cH:36]1.[OH:17][CH2:18][c:19]1[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]1[CH2:27][c:28]1[c:29]([Cl:30])[cH:31][cH:32][cH:33][c:34]1[Cl:35]>CC(C)OC(=O)N=NC(=O)OC(C)C.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]4[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]4[CH2:27][c:28]4[c:29]([Cl:30])[cH:31][cH:32][cH:33][c:34]4[Cl:35])[cH:36][cH:37]3)[cH:38][cH:39][c:40]12\"},\"mapped_reaction_smiles\":\"O[c:16]1[cH:15][cH:14][c:13](-[c:12]2[cH:11][c:10]3[cH:9][cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:40]3[cH:39][cH:38]2)[cH:37][cH:36]1.[OH:17][CH2:18][c:19]1[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]1[CH2:27][c:28]1[c:29]([Cl:30])[cH:31][cH:32][cH:33][c:34]1[Cl:35]>CC(C)OC(=O)N=NC(=O)OC(C)C.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]4[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]4[CH2:27][c:28]4[c:29]([Cl:30])[cH:31][cH:32][cH:33][c:34]4[Cl:35])[cH:36][cH:37]3)[cH:38][cH:39][c:40]12\"}",
"reactionStep": {
"id": "sa_39138295e72cdb7cb4174371",
"reactionHash": "aaac8feacf49614fb39694a6e479277e1bb0ae9e87f2e142b514e49bc25dab0d"
},
"children": [
{
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"routeId": "sa_6551f976b639ad55644096e8",
"moleculeId": "sa_85879c5475cc12366b4f3582",
"parentId": "9341",
"isLeaf": false,
"molecule": {
"id": "sa_85879c5475cc12366b4f3582",
"inchikey": "DFDKGGKQZDABOB-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(Cc2c(Cl)cccc2Cl)c1CO"
},
"smiles": "CC(C)c1onc(Cc2c(Cl)cccc2Cl)c1CO",
"reactionStepId": "sa_abfbba859aaab001bf220482",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100160398A1;0271;903316\",\"rsmi\":\"C[O:7][C:6](=O)[c:5]1[c:4]([CH:2]([CH3:1])[CH3:3])[o:19][n:18][c:8]1[CH2:9][c:10]1[c:11]([Cl:12])[cH:13][cH:14][cH:15][c:16]1[Cl:17]>C1CCOC1.CC(C)C[Al+]CC(C)C.CO.Cc1ccccc1.O.[HH].[Na+].O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][OH:7])[c:8]([CH2:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][c:16]2[Cl:17])[n:18][o:19]1\"},\"mapped_reaction_smiles\":\"C[O:7][C:6](=O)[c:5]1[c:4]([CH:2]([CH3:1])[CH3:3])[o:19][n:18][c:8]1[CH2:9][c:10]1[c:11]([Cl:12])[cH:13][cH:14][cH:15][c:16]1[Cl:17]>C1CCOC1.CC(C)C[Al+]CC(C)C.CO.Cc1ccccc1.O.[HH].[Na+].O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][OH:7])[c:8]([CH2:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][c:16]2[Cl:17])[n:18][o:19]1\"}",
"reactionStep": {
"id": "sa_abfbba859aaab001bf220482",
"reactionHash": "cbcce4b9d0bd91a7fc2c9b466f1afcaad1f45ea7fcccccf9dab89aec3112a86a"
},
"children": [
{
"id": "9343",
"routeId": "sa_6551f976b639ad55644096e8",
"moleculeId": "sa_36777963743565067aa8b20b",
"parentId": "9342",
"isLeaf": false,
"molecule": {
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"inchikey": "DDPTXOCKOOKWSZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cc2c(Cl)cccc2Cl)noc1C(C)C"
},
"smiles": "COC(=O)c1c(Cc2c(Cl)cccc2Cl)noc1C(C)C",
"reactionStepId": "sa_7801285716bef2a731995a24",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100160398A1;0269;903315\",\"rsmi\":\"Cl[C:12](=[N:11][OH:10])[CH2:13][c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21].O=[C:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[CH:7]([CH3:8])[CH3:9]>C1CCOC1.CO.CO.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH:7]([CH3:8])[CH3:9])[o:10][n:11][c:12]1[CH2:13][c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]\"},\"mapped_reaction_smiles\":\"Cl[C:12](=[N:11][OH:10])[CH2:13][c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21].O=[C:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[CH:7]([CH3:8])[CH3:9]>C1CCOC1.CO.CO.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH:7]([CH3:8])[CH3:9])[o:10][n:11][c:12]1[CH2:13][c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21]\"}",
"reactionStep": {
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"children": [
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"molecule": {
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"smiles": "COC(=O)CC(=O)C(C)C"
},
"smiles": "COC(=O)CC(=O)C(C)C",
"reactionStepId": null,
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"metadata": null,
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},
{
"id": "9345",
"routeId": "sa_6551f976b639ad55644096e8",
"moleculeId": "sa_d86b3856855d50dd502ef1fd",
"parentId": "9343",
"isLeaf": true,
"molecule": {
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"inchikey": "TZMJKGYEMSBXIL-UHFFFAOYSA-N",
"smiles": "ON=C(Cl)Cc1c(Cl)cccc1Cl"
},
"smiles": "ON=C(Cl)Cc1c(Cl)cccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
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}
]
}
]
},
{
"id": "9346",
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"moleculeId": "sa_485fc29676e49a2b51c2f8b8",
"parentId": "9341",
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"molecule": {
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"inchikey": "QREHQVIWKVNKAR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cccc2cc(-c3ccc(O)cc3)ccc12"
},
"smiles": "CCOC(=O)c1cccc2cc(-c3ccc(O)cc3)ccc12",
"reactionStepId": "sa_d344ecc99fe962d222e638b4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100160398A1;0277;903319\",\"rsmi\":\"O=S(=O)(O[c:12]1[cH:11][c:10]2[cH:9][cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:22]2[cH:21][cH:20]1)C(F)(F)F.OB(O)[c:13]1[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]1>CCOC(C)=O.COCCOC.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][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]3)[cH:20][cH:21][c:22]12\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[c:12]1[cH:11][c:10]2[cH:9][cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:22]2[cH:21][cH:20]1)C(F)(F)F.OB(O)[c:13]1[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]1>CCOC(C)=O.COCCOC.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][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]3)[cH:20][cH:21][c:22]12\"}",
"reactionStep": {
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"children": [
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"smiles": "OB(O)c1ccc(O)cc1"
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{
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"smiles": "CCOC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12"
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"metadata": "{\"annotations\":{\"ID\":\"US20100160398A1;0275;903318\",\"rsmi\":\"O=S(=O)(O[S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])C(F)(F)F.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]([OH:13])[cH:21][cH:22][c:23]12>ClCCl.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[cH:21][cH:22][c:23]12\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])C(F)(F)F.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]([OH:13])[cH:21][cH:22][c:23]12>ClCCl.c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[cH:21][cH:22][c:23]12\"}",
"reactionStep": {
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"children": [
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},
"smiles": "CCOC(=O)c1cccc2cc(O)ccc12",
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