Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1
InChiKey
IIFYDCPQKZPCHY-KXBFYZLASA-N
Route Content Hash
032b13e5c41fc64468d97dd5dd0fd954ae5078720a189cc729be7d71277ea38b
Route Signature
c1ed7082edcfcc047ee06687d83817aabda1823f3712e908f86901fd33d1f551
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt9b01uyxvddt2v4r0n1",
"signature": "c1ed7082edcfcc047ee06687d83817aabda1823f3712e908f86901fd33d1f551",
"contentHash": "032b13e5c41fc64468d97dd5dd0fd954ae5078720a189cc729be7d71277ea38b",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisbzt9b01uxxvddiqdsd8ys",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-157/190",
"moleculeId": "an98y3qlmvid5n6ssjy2icyx",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "an98y3qlmvid5n6ssjy2icyx",
"inchikey": "IIFYDCPQKZPCHY-KXBFYZLASA-N",
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt9d01uzxvddjzekogld",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "an98y3qlmvid5n6ssjy2icyx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "an98y3qlmvid5n6ssjy2icyx",
"inchikey": "IIFYDCPQKZPCHY-KXBFYZLASA-N",
"smiles": "O=C(NC[C@@H]1CC[C@@H](COc2ccccc2)OC1)c1ccc(O)cc1"
},
"children": [
{
"id": "cmisbzt9d01v0xvddobanxh61",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "sxplkx12ob110l84g2rq7cb9",
"parentId": "cmisbzt9d01uzxvddjzekogld",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "sxplkx12ob110l84g2rq7cb9",
"inchikey": "KCBYMILXUKIHQJ-UHFFFAOYSA-N",
"smiles": "NCC1CCC(COc2ccccc2)OC1"
},
"children": [
{
"id": "cmisbzt9e01v2xvdde3f4nh8l",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "z7c331q5farhb0pck1o0zxs0",
"parentId": "cmisbzt9d01v0xvddobanxh61",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "z7c331q5farhb0pck1o0zxs0",
"inchikey": "AFPQJRMEQODAIC-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCC1CCC(COc2ccccc2)OC1"
},
"children": [
{
"id": "cmisbzt9e01v3xvddwbe25cth",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "wpijh94yyeg8h0qsd0wgm0g3",
"parentId": "cmisbzt9e01v2xvdde3f4nh8l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wpijh94yyeg8h0qsd0wgm0g3",
"inchikey": "OXBWAEHHBGJUJK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1CCC(COc2ccccc2)OC1"
},
"children": [
{
"id": "cmisbzt9e01v5xvdd4t7s8wg8",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzt9e01v3xvddwbe25cth",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisbzt9e01v6xvddvgorlmxc",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "nys4qezp6vv6k91bnni5gosy",
"parentId": "cmisbzt9e01v3xvddwbe25cth",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "nys4qezp6vv6k91bnni5gosy",
"inchikey": "XENVBNFRGCMQQQ-UHFFFAOYSA-N",
"smiles": "OCC1CCC(COc2ccccc2)OC1"
},
"children": [
{
"id": "cmisbzt9f01v7xvdd32tx0izm",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "v9phb98c4ux4bw1g0wadwgs8",
"parentId": "cmisbzt9e01v6xvddvgorlmxc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "v9phb98c4ux4bw1g0wadwgs8",
"inchikey": "XCWYEVYJCLKSPZ-UHFFFAOYSA-N",
"smiles": "c1ccc(COCC2CCC(COc3ccccc3)OC2)cc1"
},
"children": [
{
"id": "cmisbzt9f01v8xvdd721oqqvs",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "tei74226w12i9vtm4bemx4bf",
"parentId": "cmisbzt9f01v7xvdd32tx0izm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tei74226w12i9vtm4bemx4bf",
"inchikey": "RVIRDEQEKMBVQT-UHFFFAOYSA-N",
"smiles": "OCC1CCC(COCc2ccccc2)CO1"
},
"children": [
{
"id": "cmisbzt9f01vaxvddh5jxtzjm",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "tgnn13m66uggbhgi0iush00e",
"parentId": "cmisbzt9f01v8xvdd721oqqvs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tgnn13m66uggbhgi0iush00e",
"inchikey": "ANKDIXCMXHVIHQ-UHFFFAOYSA-N",
"smiles": "OCC(CCC1CO1)COCc1ccccc1"
},
"children": [
{
"id": "cmisbzt9f01vbxvdddd53ok6i",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "zbg3eik2p1wa6lziamhui6cx",
"parentId": "cmisbzt9f01vaxvddh5jxtzjm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zbg3eik2p1wa6lziamhui6cx",
"inchikey": "IHYXXNLPJJPJPN-UHFFFAOYSA-N",
"smiles": "C=CCCC(CO)COCc1ccccc1"
},
"children": [
{
"id": "cmisbzt9f01vdxvddf34fjlu6",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzt9f01vbxvdddd53ok6i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzt9f01vexvdd1hwujw2z",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "u61nr0wzj3tmlggig0dsp109",
"parentId": "cmisbzt9f01vbxvdddd53ok6i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u61nr0wzj3tmlggig0dsp109",
"inchikey": "DCHNIFBEMXMKKG-UHFFFAOYSA-N",
"smiles": "C=CCCC(CO)CO"
},
"children": []
}
]
},
{
"id": "cmisbzt9f01vcxvddd18s5w2w",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "zyy26fmhetpo5u3w4jqt4nwu",
"parentId": "cmisbzt9f01vaxvddh5jxtzjm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zyy26fmhetpo5u3w4jqt4nwu",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt9f01v9xvddao65sd8f",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisbzt9f01v7xvdd32tx0izm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt9e01v4xvddgujtb72n",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzt9e01v2xvdde3f4nh8l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt9e01v1xvdd3h2y8nfq",
"routeId": "cmisbzt9b01uyxvddt2v4r0n1",
"moleculeId": "q5oxuunsxhgiq4a19ndgeh55",
"parentId": "cmisbzt9d01uzxvddjzekogld",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q5oxuunsxhgiq4a19ndgeh55",
"inchikey": "FJKROLUGYXJWQN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(O)cc1"
},
"children": []
}
]
}
}