Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChiKey
NEYQVBQERHBCDQ-UHFFFAOYSA-N
Route Content Hash
b936997cdb1c0578a0fdbeae6f0492c02e1c3e9480b020c03ccc60132f58a3e7
Route Signature
d7adfaa3e6985f798dd949075522bbda3ac51366a97f81aeb077333e9c0b18d7
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07tw013c5iddtyd9swak",
"signature": "d7adfaa3e6985f798dd949075522bbda3ac51366a97f81aeb077333e9c0b18d7",
"contentHash": "b936997cdb1c0578a0fdbeae6f0492c02e1c3e9480b020c03ccc60132f58a3e7",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07tw013b5iddlxrmi4vr",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01668",
"moleculeId": "e3ptw0bd3nv38546w56egir9",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "e3ptw0bd3nv38546w56egir9",
"inchikey": "NEYQVBQERHBCDQ-UHFFFAOYSA-N",
"smiles": "CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07tx013d5idd6nqd97l4",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "e3ptw0bd3nv38546w56egir9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065497A1;0424;1659973\",\"rsmi\":\"Cl[C:16](=[O:17])[C:18]1([c:19]2[cH:20][c:21]3[c:22]([cH:23][cH:24]2)[O:25][CH2:26][O:27]3)[CH2:28][CH2:29]1.[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][cH:13][c:14]([NH2:15])[cH:30]2)[cH:31][cH:32]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[C:18]3([c:19]4[cH:20][c:21]5[c:22]([cH:23][cH:24]4)[O:25][CH2:26][O:27]5)[CH2:28][CH2:29]3)[cH:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "e3ptw0bd3nv38546w56egir9",
"inchikey": "NEYQVBQERHBCDQ-UHFFFAOYSA-N",
"smiles": "CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1"
},
"children": [
{
"id": "cmisc07tx013e5iddmzst42ky",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "lsd2j6rc57skccd92gzejclu",
"parentId": "cmisc07tx013d5idd6nqd97l4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065497A1;0383;1659955\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6]([S:3]([NH:2][CH3:1])(=[O:4])=[O:5])[cH:18][cH:17]1.OB(O)[c:10]1[cH:11][c:12]([NH2:13])[cH:14][cH:15][cH:16]1>CN(C)C=O.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]([NH2:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "lsd2j6rc57skccd92gzejclu",
"inchikey": "SKQNPXWYMPXNHB-UHFFFAOYSA-N",
"smiles": "CNS(=O)(=O)c1ccc(-c2cccc(N)c2)cc1"
},
"children": [
{
"id": "cmisc07tx013g5iddef4rl53s",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "y5v93jhs8rxf30cbp0u7kgk8",
"parentId": "cmisc07tx013e5iddmzst42ky",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065497A1;0382;1659954\",\"rsmi\":\"Cl[S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1.[CH3:1][NH2:2]>ClCCl.O=C(O)O.[Na+]>[CH3:1][NH:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "y5v93jhs8rxf30cbp0u7kgk8",
"inchikey": "ZAHMEHGOFNLRQN-UHFFFAOYSA-N",
"smiles": "CNS(=O)(=O)c1ccc(Br)cc1"
},
"children": [
{
"id": "cmisc07ty013k5idd50yeyta5",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc07tx013g5iddef4rl53s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc07ty013l5iddm1r74ihj",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "m3kai5369mbi8txq1d98w6s0",
"parentId": "cmisc07tx013g5iddef4rl53s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m3kai5369mbi8txq1d98w6s0",
"inchikey": "KMMHZIBWCXYAAH-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07tx013h5idd2i24vn7m",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "z80o7a248c4a3f6bcyfzo0sx",
"parentId": "cmisc07tx013e5iddmzst42ky",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z80o7a248c4a3f6bcyfzo0sx",
"inchikey": "JMZFEHDNIAQMNB-UHFFFAOYSA-N",
"smiles": "Nc1cccc(B(O)O)c1"
},
"children": []
}
]
},
{
"id": "cmisc07tx013f5iddgoesoav3",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "s24g7cafepduksa42lxlk368",
"parentId": "cmisc07tx013d5idd6nqd97l4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065497A1;0370;1659946\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[C:4]1([c:5]2[cH:6][c:7]3[c:8]([cH:9][cH:10]2)[O:11][CH2:12][O:13]3)[CH2:14][CH2:15]1>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[C:4]1([c:5]2[cH:6][c:7]3[c:8]([cH:9][cH:10]2)[O:11][CH2:12][O:13]3)[CH2:14][CH2:15]1\"}",
"molecule": {
"id": "s24g7cafepduksa42lxlk368",
"inchikey": "MZWVRBPHEOSCAU-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1(c2ccc3c(c2)OCO3)CC1"
},
"children": [
{
"id": "cmisc07tx013i5idduw4udnhh",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "qc8tizw523yg3tfboaiwmmm5",
"parentId": "cmisc07tx013f5iddgoesoav3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qc8tizw523yg3tfboaiwmmm5",
"inchikey": "NZZVDTIYQUASAT-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccc3c(c2)OCO3)CC1"
},
"children": []
},
{
"id": "cmisc07tx013j5iddolh54c1x",
"routeId": "cmisc07tw013c5iddtyd9swak",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc07tx013f5iddgoesoav3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}