Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2n1C
InChiKey
JSGXCTPRRGNPPA-UHFFFAOYSA-N
Route Content Hash
f7dbabfc07145485ac2793fddc0fec00c46128dad4b8609d564b35ff4a9a268c
Route Signature
a2559f90fb066f55796f79458eb56ddb2e1ccf926590df63f4819d0210ab40e0
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8101nxxvddn2c3tmi6",
"signature": "a2559f90fb066f55796f79458eb56ddb2e1ccf926590df63f4819d0210ab40e0",
"contentHash": "f7dbabfc07145485ac2793fddc0fec00c46128dad4b8609d564b35ff4a9a268c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt8001nwxvdd2qtg9aoc",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-142/190",
"moleculeId": "nv5l5bz6z3swsy9ca1khi0ak",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "nv5l5bz6z3swsy9ca1khi0ak",
"inchikey": "JSGXCTPRRGNPPA-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2n1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt8201nyxvdd7jibhj0x",
"routeId": "cmisbzt8101nxxvddn2c3tmi6",
"moleculeId": "nv5l5bz6z3swsy9ca1khi0ak",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "nv5l5bz6z3swsy9ca1khi0ak",
"inchikey": "JSGXCTPRRGNPPA-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2n1C"
},
"children": [
{
"id": "cmisbzt8201nzxvdd2lxsjpzs",
"routeId": "cmisbzt8101nxxvddn2c3tmi6",
"moleculeId": "zms3t41wdmydca3rfupucjca",
"parentId": "cmisbzt8201nyxvdd7jibhj0x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zms3t41wdmydca3rfupucjca",
"inchikey": "IMNIMPAHZVJRPE-UHFFFAOYSA-N",
"smiles": "C1CN2CCN1CC2"
},
"children": []
},
{
"id": "cmisbzt8201o0xvddugvsfh3g",
"routeId": "cmisbzt8101nxxvddn2c3tmi6",
"moleculeId": "wghwx2fp2e25ln71ofplkxbg",
"parentId": "cmisbzt8201nyxvdd7jibhj0x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "NGTIRBKNJJNXHW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1"
},
"children": [
{
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"moleculeId": "lqcw7elpo8tn4asdktdes98r",
"parentId": "cmisbzt8201o0xvddugvsfh3g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QXSPLPLQLJAPSM-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(C(=O)O)cc1Cl"
},
"children": []
},
{
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"moleculeId": "v7996tducxd4n3x9cnsz752h",
"parentId": "cmisbzt8201o0xvddugvsfh3g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "v7996tducxd4n3x9cnsz752h",
"inchikey": "ZKKLVZVRMXFRDI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(C(=N)NO)ccc2[nH]1"
},
"children": [
{
"id": "cmisbzt8201o3xvddnk8h5o6s",
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"moleculeId": "t8jeuywvl57qz4d92q6helos",
"parentId": "cmisbzt8201o2xvddf63zckkm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "t8jeuywvl57qz4d92q6helos",
"inchikey": "XKWKAVFPVBNHDO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(C#N)ccc2[nH]1"
},
"children": [
{
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"moleculeId": "wmf6rp5brzh1zakzjtx1hsv6",
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"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "WVLULOIBKLNKAX-GQCTYLIASA-N",
"smiles": "CCOC(=O)/C=C/c1cc2cc(C#N)ccc2[nH]1"
},
"children": [
{
"id": "cmisbzt8201o6xvddyyofla46",
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"moleculeId": "gomcha77t1pv4ftxweyby6rz",
"parentId": "cmisbzt8201o5xvddy5u7ghfx",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "IIHPVYJPDKJYOU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisbzt8301o7xvddl70zt2gz",
"routeId": "cmisbzt8101nxxvddn2c3tmi6",
"moleculeId": "cuk02b35selh16xr0g6pnnea",
"parentId": "cmisbzt8201o5xvddy5u7ghfx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cuk02b35selh16xr0g6pnnea",
"inchikey": "JKTIDDAYCYZLHY-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2[nH]c(C=O)cc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt8201o4xvddwvvo06sf",
"routeId": "cmisbzt8101nxxvddn2c3tmi6",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzt8201o2xvddf63zckkm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
]
}
}