Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2
InChiKey
DTHURPHWVNPGPM-UHFFFAOYSA-N
Route Signature
65be6747705a5d6b62a97e9a2b02c768eb9147fce2d76da5ebda0947d091eb76
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_51adb110a85c4016866afc9d",
"signature": "65be6747705a5d6b62a97e9a2b02c768eb9147fce2d76da5ebda0947d091eb76",
"contentHash": "f94de61b83cb5bfb6ab02c0c99539d42cb8c1cdadb4ce214c96f63333de1b181",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_7687c76df0558448927a481d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04119",
"moleculeId": "sa_94c5b635a38253f4978dabd0",
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_94c5b635a38253f4978dabd0",
"inchikey": "DTHURPHWVNPGPM-UHFFFAOYSA-N",
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15366",
"routeId": "sa_51adb110a85c4016866afc9d",
"moleculeId": "sa_94c5b635a38253f4978dabd0",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "DTHURPHWVNPGPM-UHFFFAOYSA-N",
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2"
},
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2",
"reactionStepId": "sa_14c1fa39ab0dc88ca6a368ea",
"template": null,
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"reactionStep": {
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"reactionHash": "6e637aa69cd4f5ca684839d62f87103d27651de010cb62a7851a820b27815728"
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"children": [
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"routeId": "sa_51adb110a85c4016866afc9d",
"moleculeId": "sa_cbe5d9e414c523b1af6895d4",
"parentId": "15366",
"isLeaf": false,
"molecule": {
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"inchikey": "KLWYJWUJHCTRFA-UHFFFAOYSA-N",
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCNC2"
},
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"reactionStepId": "sa_ab15c4b611b1d4a93b0ea4b5",
"template": null,
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"reactionStep": {
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"reactionHash": "14b16f3e7aaaeaec572c71e336cd9cbb7297e0e2f2fca52fa61193feb2c90bb6"
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"children": [
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"routeId": "sa_51adb110a85c4016866afc9d",
"moleculeId": "sa_9f091908310255ba8426815b",
"parentId": "15367",
"isLeaf": false,
"molecule": {
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"inchikey": "IZQKUSREUNRFLA-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCc2c(sc(C)c2CCN2CCC(c3noc4cc(F)ccc34)CC2)C1"
},
"smiles": "CC(=O)N1CCc2c(sc(C)c2CCN2CCC(c3noc4cc(F)ccc34)CC2)C1",
"reactionStepId": "sa_422b9990bf3e43ac7b45831a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05691330;;389985\",\"rsmi\":\"Br[CH2:15][CH2:14][c:13]1[c:7]2[c:8]([s:10][c:11]1[CH3:12])[CH2:9][N:4]([C:2]([CH3:1])=[O:3])[CH2:5][CH2:6]2.[NH:16]1[CH2:17][CH2:18][CH:19]([c:20]2[n:21][o:22][c:23]3[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29]3)[CH2:30][CH2:31]1>CN(C)C=O.Cc1ccccc1.Cl.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[c:8]([s:10][c:11]([CH3:12])[c:13]2[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH:19]([c:20]3[n:21][o:22][c:23]4[c:24]3[cH:25][cH:26][c:27]([F:28])[cH:29]4)[CH2:30][CH2:31]2)[CH2:9]1\"},\"mapped_reaction_smiles\":\"Br[CH2:15][CH2:14][c:13]1[c:7]2[c:8]([s:10][c:11]1[CH3:12])[CH2:9][N:4]([C:2]([CH3:1])=[O:3])[CH2:5][CH2:6]2.[NH:16]1[CH2:17][CH2:18][CH:19]([c:20]2[n:21][o:22][c:23]3[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29]3)[CH2:30][CH2:31]1>CN(C)C=O.Cc1ccccc1.Cl.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[c:8]([s:10][c:11]([CH3:12])[c:13]2[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH:19]([c:20]3[n:21][o:22][c:23]4[c:24]3[cH:25][cH:26][c:27]([F:28])[cH:29]4)[CH2:30][CH2:31]2)[CH2:9]1\"}",
"reactionStep": {
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"reactionHash": "9ac9155afc2738a9e085959111444f381c27032e0c217737be5963d2d8a5ed79"
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"children": [
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"routeId": "sa_51adb110a85c4016866afc9d",
"moleculeId": "sa_4c6ecd01a381a23001acbf78",
"parentId": "15368",
"isLeaf": false,
"molecule": {
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"inchikey": "AIIAMZXJMUJIML-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCc2c(sc(C)c2CCBr)C1"
},
"smiles": "CC(=O)N1CCc2c(sc(C)c2CCBr)C1",
"reactionStepId": "sa_aa0a49d5b648a25cf6d04249",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05691330;;389984\",\"rsmi\":\"O=[C:14]([c:13]1[c:7]2[c:8]([s:10][c:11]1[CH3:12])[CH2:9][N:4]([C:2]([CH3:1])=[O:3])[CH2:5][CH2:6]2)[CH2:15][Br:16]>CC[SiH](CC)CC.O.O=C(O)C(F)(F)F>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[c:8]([s:10][c:11]([CH3:12])[c:13]2[CH2:14][CH2:15][Br:16])[CH2:9]1\"},\"mapped_reaction_smiles\":\"O=[C:14]([c:13]1[c:7]2[c:8]([s:10][c:11]1[CH3:12])[CH2:9][N:4]([C:2]([CH3:1])=[O:3])[CH2:5][CH2:6]2)[CH2:15][Br:16]>CC[SiH](CC)CC.O.O=C(O)C(F)(F)F>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[c:8]([s:10][c:11]([CH3:12])[c:13]2[CH2:14][CH2:15][Br:16])[CH2:9]1\"}",
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"smiles": "CC(=O)N1CCc2c(sc(C)c2C(=O)CBr)C1",
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{
"id": "15371",
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"molecule": {
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"smiles": "Fc1ccc2c(C3CCNCC3)noc2c1"
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"smiles": "Fc1ccc2c(C3CCNCC3)noc2c1",
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{
"id": "15372",
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"molecule": {
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"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
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"smiles": "C=O",
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}
}