Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNC(=O)CCc1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChiKey
PRELTNATCGFIFT-UHFFFAOYSA-N
Route Signature
d7f59aba77d86b81c3706aa354454304a9406fff1b79d56bbb5cf28d5c10aa78
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aqf03657qddq3oqrw3e",
"signature": "d7f59aba77d86b81c3706aa354454304a9406fff1b79d56bbb5cf28d5c10aa78",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aqf03647qddl6wti1mw",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00693",
"moleculeId": "kt5wsygggfgdywvktw4ybqwu",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kt5wsygggfgdywvktw4ybqwu",
"inchikey": "PRELTNATCGFIFT-UHFFFAOYSA-N",
"smiles": "CCCNC(=O)CCc1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aqg03667qddldrdyxqt",
"routeId": "cmisc0aqf03657qddq3oqrw3e",
"moleculeId": "kt5wsygggfgdywvktw4ybqwu",
"parentId": null,
"reactionStepId": "o8g9ayznu0yxcaqtx49uujq4",
"isLeaf": false,
"molecule": {
"id": "kt5wsygggfgdywvktw4ybqwu",
"inchikey": "PRELTNATCGFIFT-UHFFFAOYSA-N",
"smiles": "CCCNC(=O)CCc1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1"
},
"reactionStep": {
"id": "o8g9ayznu0yxcaqtx49uujq4",
"reactionHash": "d1a1e45b9fb6b966d4aec491ffb14a3e00635bfa12e9670c7e47cbf18572af3d",
"template": null,
"metadata": "{\"ID\":\"US04894386;;205586\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][n:15]([CH2:16][c:17]3[c:18]([O:19][CH3:20])[cH:21][c:22]([C:23](=[O:24])[NH:25][S:26](=[O:27])(=[O:28])[c:29]4[c:30]([CH3:31])[cH:32][cH:33][cH:34][cH:35]4)[cH:36][cH:37]3)[c:38]2[cH:39]1>CCN(CC)CC.CCO.[H][H].[Pd]>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])[CH2:7][CH2:8][c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][n:15]([CH2:16][c:17]3[c:18]([O:19][CH3:20])[cH:21][c:22]([C:23](=[O:24])[NH:25][S:26](=[O:27])(=[O:28])[c:29]4[c:30]([CH3:31])[cH:32][cH:33][cH:34][cH:35]4)[cH:36][cH:37]3)[c:38]2[cH:39]1\"}"
},
"children": [
{
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"routeId": "cmisc0aqf03657qddq3oqrw3e",
"moleculeId": "pb7jpi6lmj5ez8bfa8vblfgi",
"parentId": "cmisc0aqg03667qddldrdyxqt",
"reactionStepId": "fqk0y9p4jvqx65p0rzopumzp",
"isLeaf": false,
"molecule": {
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"inchikey": "KCXJKJRTMQLXIZ-GXDHUFHOSA-N",
"smiles": "CCCNC(=O)/C=C/c1ccc2ccn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1"
},
"reactionStep": {
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"reactionHash": "8f3543353f313aef4e93f3d57f2401ed3c57f3d8ab36919d440c4cdcb60ddfe5",
"template": null,
"metadata": "{\"ID\":\"US04894386;;205585\",\"rsmi\":\"O[C:23]([c:22]1[cH:21][c:18]([O:19][CH3:20])[c:17]([CH2:16][n:15]2[cH:14][cH:13][c:12]3[cH:11][cH:10][c:9](/[CH:8]=[CH:7]/[C:5]([NH:4][CH2:3][CH2:2][CH3:1])=[O:6])[cH:39][c:38]32)[cH:37][cH:36]1)=[O:24].[NH2:25][S:26](=[O:27])(=[O:28])[c:29]1[c:30]([CH3:31])[cH:32][cH:33][cH:34][cH:35]1>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl.N=C=N>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][n:15]([CH2:16][c:17]3[c:18]([O:19][CH3:20])[cH:21][c:22]([C:23](=[O:24])[NH:25][S:26](=[O:27])(=[O:28])[c:29]4[c:30]([CH3:31])[cH:32][cH:33][cH:34][cH:35]4)[cH:36][cH:37]3)[c:38]2[cH:39]1\"}"
},
"children": [
{
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"routeId": "cmisc0aqf03657qddq3oqrw3e",
"moleculeId": "saytzrdrjnbrzi58vjdxyy47",
"parentId": "cmisc0aqg03677qdd2xgn1l8t",
"reactionStepId": "quhpu2wg5e4irukl96vruwlr",
"isLeaf": false,
"molecule": {
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"inchikey": "GSJMTVLXLKPNOR-WEVVVXLNSA-N",
"smiles": "CCCNC(=O)/C=C/c1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1"
},
"reactionStep": {
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"reactionHash": "df34b58bb6ebfc5649701c866297bf01be78c619df9e8f5ad159723439c2d5ae",
"template": null,
"metadata": "{\"ID\":\"US04894386;;205584\",\"rsmi\":\"C[O:25][C:23]([c:22]1[cH:21][c:18]([O:19][CH3:20])[c:17]([CH2:16][n:15]2[cH:14][cH:13][c:12]3[cH:11][cH:10][c:9](/[CH:8]=[CH:7]/[C:5]([NH:4][CH2:3][CH2:2][CH3:1])=[O:6])[cH:29][c:28]32)[cH:27][cH:26]1)=[O:24]>C1CCOC1.CO.Cl.O.O.[Li+].O>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][n:15]([CH2:16][c:17]3[c:18]([O:19][CH3:20])[cH:21][c:22]([C:23](=[O:24])[OH:25])[cH:26][cH:27]3)[c:28]2[cH:29]1\"}"
},
"children": [
{
"id": "cmisc0aqg036a7qddd9hqwsl0",
"routeId": "cmisc0aqf03657qddq3oqrw3e",
"moleculeId": "fmtjxrfzl3dwkycjptsylc17",
"parentId": "cmisc0aqg03687qdd3ozzv7p4",
"reactionStepId": "v0phr28h6gn72j9nsngnqns8",
"isLeaf": false,
"molecule": {
"id": "fmtjxrfzl3dwkycjptsylc17",
"inchikey": "WGSSGQWRNFXWGT-UXBLZVDNSA-N",
"smiles": "CCCNC(=O)/C=C/c1ccc2ccn(Cc3ccc(C(=O)OC)cc3OC)c2c1"
},
"reactionStep": {
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"reactionHash": "f3153025f92fded02452e6dd624ecb7fd3d8c5851e9f486d132d827c1893685c",
"template": null,
"metadata": "{\"ID\":\"US04894386;;205583\",\"rsmi\":\"Br[CH2:16][c:17]1[c:18]([O:19][CH3:20])[cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]1.[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][nH:15][c:29]2[cH:30]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][n:15]([CH2:16][c:17]3[c:18]([O:19][CH3:20])[cH:21][c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28]3)[c:29]2[cH:30]1\"}"
},
"children": [
{
"id": "cmisc0aqg036b7qddsdw8jrv9",
"routeId": "cmisc0aqf03657qddq3oqrw3e",
"moleculeId": "nylem67ouvja7dnlc8m1uynz",
"parentId": "cmisc0aqg036a7qddd9hqwsl0",
"reactionStepId": "i70ixewxv4a6jhfmnjlpbxch",
"isLeaf": false,
"molecule": {
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"inchikey": "ZHUVQFLQSBSFFZ-GQCTYLIASA-N",
"smiles": "CCCNC(=O)/C=C/c1ccc2cc[nH]c2c1"
},
"reactionStep": {
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"reactionHash": "17710213e6d6321343ba9beb7249d237fca9430cee0a3427b5304fd59c29b235",
"template": null,
"metadata": "{\"ID\":\"US04894386;;205582\",\"rsmi\":\"O[C:5](=[O:6])/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][nH:15][c:16]2[cH:17]1.[CH3:1][CH2:2][CH2:3][NH2:4]>CCN=C=NCCCN(C)C.CN(C)C=O.CN(C)c1ccncc1.Cl.ClCCl.N=C=N>[CH3:1][CH2:2][CH2:3][NH:4][C:5](=[O:6])/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][nH:15][c:16]2[cH:17]1\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "CCCN"
},
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{
"id": "cmisc0aqh036e7qdd9ksrgi3f",
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"molecule": {
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"smiles": "O=C(O)/C=C/c1ccc2cc[nH]c2c1"
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"metadata": "{\"ID\":\"US04894386;;205581\",\"rsmi\":\"C[O:3][C:2](=[O:1])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]2[cH:10][cH:11][nH:12][c:13]2[cH:14]1>C1CCOC1.CO.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]2[cH:10][cH:11][nH:12][c:13]2[cH:14]1\"}"
},
"children": [
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{
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"molecule": {
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"smiles": "COC(=O)c1ccc(CBr)c(OC)c1"
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}
]
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]
},
{
"id": "cmisc0aqg03697qddmweasxmk",
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"molecule": {
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"inchikey": "YCMLQMDWSXFTIF-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1S(N)(=O)=O"
},
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"children": []
}
]
}
]
}
}