Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1sc(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1ccnn1C
InChiKey
LHGORODTERAKFM-IBGZPJMESA-N
Route Signature
f789e646e885a3c030b4c73e1d5e9b33e0c60c9e57fc6f6164e709b34cc2e8f6
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0al202ke7qddzj44xcbt",
"signature": "f789e646e885a3c030b4c73e1d5e9b33e0c60c9e57fc6f6164e709b34cc2e8f6",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0al202kd7qdd9tltuta9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03193",
"moleculeId": "r79s3uxcynjwksxktzmgcvm3",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r79s3uxcynjwksxktzmgcvm3",
"inchikey": "LHGORODTERAKFM-IBGZPJMESA-N",
"smiles": "Cc1sc(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1ccnn1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0al302kf7qdd3opphnz4",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "r79s3uxcynjwksxktzmgcvm3",
"parentId": null,
"reactionStepId": "vr2n9a5id8ofpqgo9obi0fyv",
"isLeaf": false,
"molecule": {
"id": "r79s3uxcynjwksxktzmgcvm3",
"inchikey": "LHGORODTERAKFM-IBGZPJMESA-N",
"smiles": "Cc1sc(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1ccnn1C"
},
"reactionStep": {
"id": "vr2n9a5id8ofpqgo9obi0fyv",
"reactionHash": "27790f70cfe8cbfe39fa6af4b8664300eb4f8d3e3aa3e0b45685803b56d62486",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;1435;1701125\",\"rsmi\":\"O[C:12]([c:11]1[cH:10][c:3](-[c:4]2[cH:5][cH:6][n:7][n:8]2[CH3:9])[c:2]([CH3:1])[s:39]1)=[O:13].[NH2:14][C@@H:15]([CH2:16][c:17]1[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26]1)[CH2:27][N:28]1[C:29](=[O:30])[c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[C:37]1=[O:38]>Br[P+](N1CCCC1)(N1CCCC1)N1CCCC1.CCN(C(C)C)C(C)C.ClC(Cl)Cl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][n:7][n:8]2[CH3:9])[cH:10][c:11]([C:12](=[O:13])[NH:14][C@@H:15]([CH2:16][c:17]2[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26]2)[CH2:27][N:28]2[C:29](=[O:30])[c:31]3[cH:32][cH:33][cH:34][cH:35][c:36]3[C:37]2=[O:38])[s:39]1\"}"
},
"children": [
{
"id": "cmisc0al302kg7qddo1ycheb5",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "jr76hp7ndhkcc4leznqid41f",
"parentId": "cmisc0al302kf7qdd3opphnz4",
"reactionStepId": "vdp1mbd0p62y10iddk506wvq",
"isLeaf": false,
"molecule": {
"id": "jr76hp7ndhkcc4leznqid41f",
"inchikey": "MLHQPTYJJRDBJK-UHFFFAOYSA-N",
"smiles": "Cc1sc(C(=O)O)cc1-c1ccnn1C"
},
"reactionStep": {
"id": "vdp1mbd0p62y10iddk506wvq",
"reactionHash": "f6348b5f77d2cf4f752fbae1a42662dab4904e2cd96dfd6a6b71e3c75ea12e1a",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;1433;1701124\",\"rsmi\":\"C[O:14][C:12]([c:11]1[cH:10][c:3](-[c:4]2[cH:5][cH:6][n:7][n:8]2[CH3:9])[c:2]([CH3:1])[s:15]1)=[O:13]>C1CCOC1.Cl.[Na+].O>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][n:7][n:8]2[CH3:9])[cH:10][c:11]([C:12](=[O:13])[OH:14])[s:15]1\"}"
},
"children": [
{
"id": "cmisc0al302ki7qdd1q60lmv1",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "i0mnnoz8zehkrvnkjkvsuish",
"parentId": "cmisc0al302kg7qddo1ycheb5",
"reactionStepId": "tiu0uqcihlices8drwnx3gcw",
"isLeaf": false,
"molecule": {
"id": "i0mnnoz8zehkrvnkjkvsuish",
"inchikey": "SBCWTSOBTVTKPW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(-c2ccnn2C)c(C)s1"
},
"reactionStep": {
"id": "tiu0uqcihlices8drwnx3gcw",
"reactionHash": "6085958c7d774c4ab2914a2dac3b1f56587b06e4428f04e9c1cd57fc8c8c1083",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;1094;1701016\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[s:16][c:14]1[CH3:15].CC1(C)OB([c:8]2[cH:9][cH:10][n:11][n:12]2[CH3:13])OC1(C)C>C1COCCO1.CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7](-[c:8]2[cH:9][cH:10][n:11][n:12]2[CH3:13])[c:14]([CH3:15])[s:16]1\"}"
},
"children": [
{
"id": "cmisc0al302kj7qddsvx65n4k",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "k56f42rs38y3ot6qnitjfcxh",
"parentId": "cmisc0al302ki7qdd1q60lmv1",
"reactionStepId": "j7mczmq1sucowzxjct52byk5",
"isLeaf": false,
"molecule": {
"id": "k56f42rs38y3ot6qnitjfcxh",
"inchikey": "HTUJLTFSPCLOCX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)c(C)s1"
},
"reactionStep": {
"id": "j7mczmq1sucowzxjct52byk5",
"reactionHash": "5357eef64dbc322e777c0d7c878526a78c06c4f551ad874baa3be97a002651ef",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;0639;1700929\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([CH3:10])[s:11]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[c:9]([CH3:10])[s:11]1\"}"
},
"children": [
{
"id": "cmisc0al402kl7qdd794fn8as",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0al302kj7qddsvx65n4k",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0al402km7qddy871337h",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "ajvhpwoyr1umcenir5iu84v3",
"parentId": "cmisc0al302kj7qddsvx65n4k",
"reactionStepId": "t1lis6j7mylk1ur4sa355k19",
"isLeaf": false,
"molecule": {
"id": "ajvhpwoyr1umcenir5iu84v3",
"inchikey": "JUPQMRVILHTCOF-UHFFFAOYSA-N",
"smiles": "Cc1sc(C(=O)O)cc1Br"
},
"reactionStep": {
"id": "t1lis6j7mylk1ur4sa355k19",
"reactionHash": "cd3ea48c34482d4b038cdc71c5a2aa4e730cde310f8f963773aa596e3cb376b1",
"template": null,
"metadata": "{\"ID\":\"US20150152092A1;0637;1700928\",\"rsmi\":\"Br[Br:4].[CH3:1][c:2]1[cH:3][cH:5][c:6]([C:7](=[O:8])[OH:9])[s:10]1>CC(=O)O>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([C:7](=[O:8])[OH:9])[s:10]1\"}"
},
"children": [
{
"id": "cmisc0al402kn7qddm5an2unk",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0al402km7qddy871337h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0al402ko7qdd3g7rkl9p",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "kyxyr9524672n7ol6tglxq79",
"parentId": "cmisc0al402km7qddy871337h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kyxyr9524672n7ol6tglxq79",
"inchikey": "VCNGNQLPFHVODE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)s1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0al302kk7qdd9bylekfn",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "pjx9re4gneq3dqm40xnlyf9z",
"parentId": "cmisc0al302ki7qdd1q60lmv1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pjx9re4gneq3dqm40xnlyf9z",
"inchikey": "HLXOVAMYQUFLPE-UHFFFAOYSA-N",
"smiles": "Cn1nccc1B1OC(C)(C)C(C)(C)O1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0al302kh7qdd9z5bmxxh",
"routeId": "cmisc0al202ke7qddzj44xcbt",
"moleculeId": "ohx2r7djg7lv8t5amr9978ey",
"parentId": "cmisc0al302kf7qdd3opphnz4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ohx2r7djg7lv8t5amr9978ey",
"inchikey": "SZDAVVAVWNERAZ-ZDUSSCGKSA-N",
"smiles": "N[C@@H](Cc1cccc(C(F)(F)F)c1)CN1C(=O)c2ccccc2C1=O"
},
"reactionStep": null,
"children": []
}
]
}
}