Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO
InChiKey
WGABASAHBNZCHU-UHFFFAOYSA-N
Route Signature
5ea814eefdf83e2137f55f5439d3e3018cd1a9788270c45360fb7900e9b8d894
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ddcc066f8d3a91f8bb43ecb8",
"signature": "5ea814eefdf83e2137f55f5439d3e3018cd1a9788270c45360fb7900e9b8d894",
"contentHash": "7d4bab720fa62424f82da591aa40c0758e0519670a7752a191698be766380259",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_f2c8e6d5cccea2c647ebaa92",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-121/190",
"moleculeId": "sa_e8ff8ae8e8b41e7fb9d524a4",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_e8ff8ae8e8b41e7fb9d524a4",
"inchikey": "WGABASAHBNZCHU-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19532",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_e8ff8ae8e8b41e7fb9d524a4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e8ff8ae8e8b41e7fb9d524a4",
"inchikey": "WGABASAHBNZCHU-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO"
},
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO",
"reactionStepId": "sa_da9ef8f233962d9a376aa715",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_da9ef8f233962d9a376aa715",
"reactionHash": "9a4fbb9c2778333be38978c3b4f111ded16e22383deb18e4dbe6a73b1aa0c182"
},
"children": [
{
"id": "19533",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_abf50e9a973ae7895328568d",
"parentId": "19532",
"isLeaf": false,
"molecule": {
"id": "sa_abf50e9a973ae7895328568d",
"inchikey": "CMQLUJIGCDEANT-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCCl"
},
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCCl",
"reactionStepId": "sa_10875602dc2fc9743d5ac737",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_10875602dc2fc9743d5ac737",
"reactionHash": "24ad87f38f3d8b80ec22c6ec24156e7a688353f370ea9e895cc1330be984b1e0"
},
"children": [
{
"id": "19534",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_002151d12995d88592582dd9",
"parentId": "19533",
"isLeaf": true,
"molecule": {
"id": "sa_002151d12995d88592582dd9",
"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"smiles": "ClCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19535",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_4eedad9046a6df9d9dbc666e",
"parentId": "19533",
"isLeaf": false,
"molecule": {
"id": "sa_4eedad9046a6df9d9dbc666e",
"inchikey": "VHKMFXQUOPOWJT-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1O"
},
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1O",
"reactionStepId": "sa_455e32ef5ac455d2d853df63",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_455e32ef5ac455d2d853df63",
"reactionHash": "0904fbe460c93f008caad163f74c502ad9693bf009029fce859d7cf56a9da577"
},
"children": [
{
"id": "19536",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_86d48883da4b817322366205",
"parentId": "19535",
"isLeaf": false,
"molecule": {
"id": "sa_86d48883da4b817322366205",
"inchikey": "MFALZANRURAUOO-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCc1ccccc1"
},
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCc1ccccc1",
"reactionStepId": "sa_42f63ea0f195baa8e3646d63",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_42f63ea0f195baa8e3646d63",
"reactionHash": "73d8fe718a4e8a99426580a64edfbcb632d4113de7d769a55c59db0a7bef1d9b"
},
"children": [
{
"id": "19537",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_b2cf943cf571c5d3eec2d7e2",
"parentId": "19536",
"isLeaf": false,
"molecule": {
"id": "sa_b2cf943cf571c5d3eec2d7e2",
"inchikey": "HYHVPNAAAJQYHD-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2nc(C)c(C)cc2O)n1"
},
"smiles": "Cc1cccc(-c2nc(C)c(C)cc2O)n1",
"reactionStepId": "sa_82c983a61226dc6e83b10514",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_82c983a61226dc6e83b10514",
"reactionHash": "2bdbd4d88509bbd58edae34d8de9f5abe3867a6dbf287fe8ac3438ad8ad73426"
},
"children": [
{
"id": "19538",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19537",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19539",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_821d030d695c61d08e1f4c3a",
"parentId": "19537",
"isLeaf": false,
"molecule": {
"id": "sa_821d030d695c61d08e1f4c3a",
"inchikey": "QNMBZTDXJIXPSL-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C(=O)c2cc(C)c(C)o2)n1"
},
"smiles": "Cc1cccc(C(=O)c2cc(C)c(C)o2)n1",
"reactionStepId": "sa_40c1c96b2b7a964500307af9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_40c1c96b2b7a964500307af9",
"reactionHash": "fc27aca54b36e3a38dad8fce30f2fae9c2889d2b0b69e9c1b80ba1138c753fc3"
},
"children": [
{
"id": "19540",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_aa4f2bc15cdd15783fe7844c",
"parentId": "19539",
"isLeaf": false,
"molecule": {
"id": "sa_aa4f2bc15cdd15783fe7844c",
"inchikey": "YXEQWWMPAUXHMT-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C(O)c2cc(C)c(C)o2)n1"
},
"smiles": "Cc1cccc(C(O)c2cc(C)c(C)o2)n1",
"reactionStepId": "sa_7127634b872824c29ff05bca",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7127634b872824c29ff05bca",
"reactionHash": "4510d1675b2c64d9e0eba8ee27c561da3167329ca7c09ef066ecf459bb7a024e"
},
"children": [
{
"id": "19541",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_00cadbfa80aa8f248c27121d",
"parentId": "19540",
"isLeaf": true,
"molecule": {
"id": "sa_00cadbfa80aa8f248c27121d",
"inchikey": "JPTPEPVCVXGNJM-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=O)oc1C"
},
"smiles": "Cc1cc(C=O)oc1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19542",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_7139d770f9b2292ff02e03fc",
"parentId": "19540",
"isLeaf": true,
"molecule": {
"id": "sa_7139d770f9b2292ff02e03fc",
"inchikey": "SOHDPICLICFSOP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Br)n1"
},
"smiles": "Cc1cccc(Br)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19543",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_26697015823a740650d1a081",
"parentId": "19536",
"isLeaf": true,
"molecule": {
"id": "sa_26697015823a740650d1a081",
"inchikey": "SYKLZPMKNBDEOF-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Cl)ccnc2cc1OCc1ccccc1"
},
"smiles": "COc1cc2c(Cl)ccnc2cc1OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19544",
"routeId": "sa_ddcc066f8d3a91f8bb43ecb8",
"moleculeId": "sa_465b8a07686da20bd4f5a4c0",
"parentId": "19532",
"isLeaf": true,
"molecule": {
"id": "sa_465b8a07686da20bd4f5a4c0",
"inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N",
"smiles": "NCCO"
},
"smiles": "NCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}