Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1
InChiKey
OCSNKHYEPYYPJB-UHFFFAOYSA-N
Route Signature
d9b7cfd6547807734dd7970afc1f75e8afbce1383981a5f51c15712aeca70583
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a1b584d4f6016e5bd8290d69",
"signature": "d9b7cfd6547807734dd7970afc1f75e8afbce1383981a5f51c15712aeca70583",
"contentHash": "2e92ab6153399f192a4ba63370c3de615af3c686b3db01ec0fb2eb6adcfe94f8",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_645f3de308afd6af9f1ddec7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00436",
"moleculeId": "sa_fad17b28d74415c58985bd33",
"smiles": "CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_fad17b28d74415c58985bd33",
"inchikey": "OCSNKHYEPYYPJB-UHFFFAOYSA-N",
"smiles": "CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13288",
"routeId": "sa_a1b584d4f6016e5bd8290d69",
"moleculeId": "sa_fad17b28d74415c58985bd33",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fad17b28d74415c58985bd33",
"inchikey": "OCSNKHYEPYYPJB-UHFFFAOYSA-N",
"smiles": "CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"smiles": "CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1",
"reactionStepId": "sa_634eb3e889b6ecc9c12ad4b4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06200980B1;;504534\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[N:27]2[CH2:28][CH2:29][O:30][CH2:31][CH2:32]2)[cH:33][cH:34]1>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22]([CH2:23][CH2:24][C:25](=[O:26])[N:27]2[CH2:28][CH2:29][O:30][CH2:31][CH2:32]2)[cH:33][cH:34]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[N:27]2[CH2:28][CH2:29][O:30][CH2:31][CH2:32]2)[cH:33][cH:34]1>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22]([CH2:23][CH2:24][C:25](=[O:26])[N:27]2[CH2:28][CH2:29][O:30][CH2:31][CH2:32]2)[cH:33][cH:34]1\"}",
"reactionStep": {
"id": "sa_634eb3e889b6ecc9c12ad4b4",
"reactionHash": "84d0ae4731bb00a06f1fa30ac635b7dc491ee26ae878eddff5e44a44a34474b0"
},
"children": [
{
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"routeId": "sa_a1b584d4f6016e5bd8290d69",
"moleculeId": "sa_0260435477b88ea149299541",
"parentId": "13288",
"isLeaf": false,
"molecule": {
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"inchikey": "NVGVGODKSMDCHR-VQHVLOKHSA-N",
"smiles": "CCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"smiles": "CCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1",
"reactionStepId": "sa_ebcb9d61698b103d934bf515",
"template": null,
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"reactionStep": {
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"reactionHash": "b320705d4995a81a0a55b777c79e9154fcd5385b910dbc9e0d58813aae03b0f0"
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{
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"routeId": "sa_a1b584d4f6016e5bd8290d69",
"moleculeId": "sa_87f4e02594d6691081ff61af",
"parentId": "13289",
"isLeaf": false,
"molecule": {
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"inchikey": "NMDMNLUMNKGYCE-VQHVLOKHSA-N",
"smiles": "CCCOc1ccc(/C=C/C(=O)O)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"smiles": "CCCOc1ccc(/C=C/C(=O)O)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1",
"reactionStepId": "sa_168bf019b4073bec43d4487e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06200980B1;;504532\",\"rsmi\":\"CC(C)(C)[O:27][C:25](/[CH:24]=[CH:23]/[c:22]1[cH:21][c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:29][cH:28]1)=[O:26]>CO.[Na+].O>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[OH:27])[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[O:27][C:25](/[CH:24]=[CH:23]/[c:22]1[cH:21][c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:29][cH:28]1)=[O:26]>CO.[Na+].O>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[OH:27])[cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_168bf019b4073bec43d4487e",
"reactionHash": "d91b2e1f56478bdb6a505c365f1db98253b947eb8406cc93265b84ef85173f7c"
},
"children": [
{
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"routeId": "sa_a1b584d4f6016e5bd8290d69",
"moleculeId": "sa_ba1f8c973cfa56d6e3ec7564",
"parentId": "13290",
"isLeaf": false,
"molecule": {
"id": "sa_ba1f8c973cfa56d6e3ec7564",
"inchikey": "RVOAKTQRGNMQRD-ZRDIBKRKSA-N",
"smiles": "CCCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"smiles": "CCCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1",
"reactionStepId": "sa_eb9f2b14e85f8636fa0c7b1e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06200980B1;;504531\",\"rsmi\":\"Br[c:22]1[cH:21][c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:33][cH:32]1.[CH2:23]=[CH:24][C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31]>CC#N.CC(=O)O.CC(=O)O.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[cH:32][cH:33]1\"},\"mapped_reaction_smiles\":\"Br[c:22]1[cH:21][c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:33][cH:32]1.[CH2:23]=[CH:24][C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31]>CC#N.CC(=O)O.CC(=O)O.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[cH:32][cH:33]1\"}",
"reactionStep": {
"id": "sa_eb9f2b14e85f8636fa0c7b1e",
"reactionHash": "bdf06090e19482295739b974d3dd1e07fa153cb047e2ad9390c75cb15de07033"
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"moleculeId": "sa_43021b3c4d107e3a8c19ba64",
"parentId": "13291",
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"molecule": {
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"inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OC(C)(C)C"
},
"smiles": "C=CC(=O)OC(C)(C)C",
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"metadata": null,
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{
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"molecule": {
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"smiles": "CCCOc1ccc(Br)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"smiles": "CCCOc1ccc(Br)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1",
"reactionStepId": "sa_f8bcbdf7a1caf859ddaa80c5",
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"metadata": "{\"annotations\":{\"ID\":\"US06200980B1;;504530\",\"rsmi\":\"O=C1CCC(=O)N1[Br:23].[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][cH:22][cH:24][cH:25]1>>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22]([Br:23])[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:23].[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][cH:22][cH:24][cH:25]1>>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22]([Br:23])[cH:24][cH:25]1\"}",
"reactionStep": {
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},
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"reactionStepId": "sa_6772faefc3fb4dabfe2b8049",
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