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 Content Hash
eeb8cd4efe1c2638f507038ba7c8a7ea3f9cd5ed1d44b2a293d52b4518095290
Route Signature
b43ad2e345a5958bf35ab4565cead4ecc69e5dda9f2d624719382a51dedc5e28
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6801f2xvdd1v2n3hnq",
"signature": "b43ad2e345a5958bf35ab4565cead4ecc69e5dda9f2d624719382a51dedc5e28",
"contentHash": "eeb8cd4efe1c2638f507038ba7c8a7ea3f9cd5ed1d44b2a293d52b4518095290",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt6801f1xvdd2qhj2spa",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-121/190",
"moleculeId": "kjvyzgaqd5qlyidq3gewkx4t",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "kjvyzgaqd5qlyidq3gewkx4t",
"inchikey": "WGABASAHBNZCHU-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6901f3xvddkp097ol7",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "kjvyzgaqd5qlyidq3gewkx4t",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kjvyzgaqd5qlyidq3gewkx4t",
"inchikey": "WGABASAHBNZCHU-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCNCCO"
},
"children": [
{
"id": "cmisbzt6a01f4xvddbm9km9cx",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "uta5kh3ybtjgokffwoxsdwuw",
"parentId": "cmisbzt6901f3xvddkp097ol7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "uta5kh3ybtjgokffwoxsdwuw",
"inchikey": "CMQLUJIGCDEANT-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCCCl"
},
"children": [
{
"id": "cmisbzt6a01f6xvddr9f4mhdl",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "rvqmlu1my1i606ebwzos4uzx",
"parentId": "cmisbzt6a01f4xvddbm9km9cx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rvqmlu1my1i606ebwzos4uzx",
"inchikey": "VHKMFXQUOPOWJT-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1O"
},
"children": [
{
"id": "cmisbzt6a01f8xvddfpw7l0tc",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "n8ni0e07jdn7j0hz0d0j5fmx",
"parentId": "cmisbzt6a01f6xvddr9f4mhdl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "n8ni0e07jdn7j0hz0d0j5fmx",
"inchikey": "MFALZANRURAUOO-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Oc3cc(C)c(C)nc3-c3cccc(C)n3)ccnc2cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisbzt6a01f9xvddxwj031za",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "uqa4co0a8qk6gnwrhka46102",
"parentId": "cmisbzt6a01f8xvddfpw7l0tc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uqa4co0a8qk6gnwrhka46102",
"inchikey": "SYKLZPMKNBDEOF-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Cl)ccnc2cc1OCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzt6a01faxvdd30r3dahc",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "ml7j5q27ujb7nflivpwo7lcn",
"parentId": "cmisbzt6a01f8xvddfpw7l0tc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ml7j5q27ujb7nflivpwo7lcn",
"inchikey": "HYHVPNAAAJQYHD-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2nc(C)c(C)cc2O)n1"
},
"children": [
{
"id": "cmisbzt6a01fbxvdd6e1axj88",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "n7fbso6vucx94hp7jnvech1z",
"parentId": "cmisbzt6a01faxvdd30r3dahc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "n7fbso6vucx94hp7jnvech1z",
"inchikey": "QNMBZTDXJIXPSL-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C(=O)c2cc(C)c(C)o2)n1"
},
"children": [
{
"id": "cmisbzt6b01fdxvddm24wkfmg",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "aeggacj4meuew63qgrjz8s9o",
"parentId": "cmisbzt6a01fbxvdd6e1axj88",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "aeggacj4meuew63qgrjz8s9o",
"inchikey": "YXEQWWMPAUXHMT-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C(O)c2cc(C)c(C)o2)n1"
},
"children": [
{
"id": "cmisbzt6b01fexvddfrkly84g",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "v3cdy2fzeftr6tj8tx6jidux",
"parentId": "cmisbzt6b01fdxvddm24wkfmg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v3cdy2fzeftr6tj8tx6jidux",
"inchikey": "JPTPEPVCVXGNJM-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=O)oc1C"
},
"children": []
},
{
"id": "cmisbzt6b01ffxvddvphgrmlm",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "of3b59lxvhwrxiwv9twpax59",
"parentId": "cmisbzt6b01fdxvddm24wkfmg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "of3b59lxvhwrxiwv9twpax59",
"inchikey": "SOHDPICLICFSOP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Br)n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt6b01fcxvddyu7kqei9",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt6a01faxvdd30r3dahc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt6a01f7xvddk62i4hkj",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "j2sibicoqviffmh6o0n44njy",
"parentId": "cmisbzt6a01f4xvddbm9km9cx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j2sibicoqviffmh6o0n44njy",
"inchikey": "IBYHHJPAARCAIE-UHFFFAOYSA-N",
"smiles": "ClCCBr"
},
"children": []
}
]
},
{
"id": "cmisbzt6a01f5xvdd08gqjpq0",
"routeId": "cmisbzt6801f2xvdd1v2n3hnq",
"moleculeId": "mn102833saijgdswg8odj3s2",
"parentId": "cmisbzt6901f3xvddkp097ol7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mn102833saijgdswg8odj3s2",
"inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N",
"smiles": "NCCO"
},
"children": []
}
]
}
}