Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cc(-c2cnco2)cc(-c2cnco2)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChiKey
MKTHXIZWUFVVBY-QFIPXVFZSA-N
Route Content Hash
b937bfe73621ee40fb1c18e6d4d9a56c7a21b14619d1e854f62904c52a313c9f
Route Signature
c0a54fd38a08228d1d2d6a07efacfc237530977dce8c9e3ae394086e2406591f
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": "cmisc07ug015x5idd3njho2lo",
"signature": "c0a54fd38a08228d1d2d6a07efacfc237530977dce8c9e3ae394086e2406591f",
"contentHash": "b937bfe73621ee40fb1c18e6d4d9a56c7a21b14619d1e854f62904c52a313c9f",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ug015w5idd5qibi6se",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04378",
"moleculeId": "bdyk4zb339tqix9ntukh5az9",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bdyk4zb339tqix9ntukh5az9",
"inchikey": "MKTHXIZWUFVVBY-QFIPXVFZSA-N",
"smiles": "O=C(Nc1cc(-c2cnco2)cc(-c2cnco2)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07uh015y5iddy3a07n1v",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "bdyk4zb339tqix9ntukh5az9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160083386A1;0479;1856021\",\"rsmi\":\"[NH:20]1[c:21]2[c:22]([cH:23][cH:24][c:25](-[c:26]3[cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34][cH:35]3)[n:36]2)[N:37]2[CH2:38][CH2:39][C@H:40]1[CH2:41]2.c1ccc(O[C:2](=[O:1])[NH:3][c:4]2[cH:5][c:6](-[c:7]3[cH:8][n:9][cH:10][o:11]3)[cH:12][c:13](-[c:14]3[cH:15][n:16][cH:17][o:18]3)[cH:19]2)cc1>CC#N.CN(C)c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][n:9][cH:10][o:11]2)[cH:12][c:13](-[c:14]2[cH:15][n:16][cH:17][o:18]2)[cH:19]1)[N:20]1[c:21]2[c:22]([cH:23][cH:24][c:25](-[c:26]3[cH:27][c:28]([C:29]([F:30])([F:31])[F:32])[cH:33][cH:34][cH:35]3)[n:36]2)[N:37]2[CH2:38][CH2:39][C@H:40]1[CH2:41]2\"}",
"molecule": {
"id": "bdyk4zb339tqix9ntukh5az9",
"inchikey": "MKTHXIZWUFVVBY-QFIPXVFZSA-N",
"smiles": "O=C(Nc1cc(-c2cnco2)cc(-c2cnco2)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2"
},
"children": [
{
"id": "cmisc07uh015z5idd7uv4fyho",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "kpr5qv09i2bcru3o3sewu7c8",
"parentId": "cmisc07uh015y5iddy3a07n1v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160083386A1;0289;1855958\",\"rsmi\":\"Cl[c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15]1)[N:16]1[CH2:17][CH2:18][C@@H:19]([CH2:20]1)[NH:21]2.OB(O)[c:9]1[cH:8][cH:7][cH:6][c:5]([C:2]([F:1])([F:3])[F:4])[cH:22]1>C1COCCO1.CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CCOC(C)=O.O.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[n:11][c:12]3[c:13]([cH:14][cH:15]2)[N:16]2[CH2:17][CH2:18][C@@H:19]([CH2:20]2)[NH:21]3)[cH:22]1\"}",
"molecule": {
"id": "kpr5qv09i2bcru3o3sewu7c8",
"inchikey": "JKOBUNRCMFSSAA-LBPRGKRZSA-N",
"smiles": "FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1"
},
"children": [
{
"id": "cmisc07uh01615iddv1vhd4vn",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "iifna7s0ngrw4rnywtmjsv41",
"parentId": "cmisc07uh015z5idd7uv4fyho",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iifna7s0ngrw4rnywtmjsv41",
"inchikey": "LYFKZCRHQOGULQ-LURJTMIESA-N",
"smiles": "Clc1ccc2c(n1)N[C@H]1CCN2C1"
},
"children": []
},
{
"id": "cmisc07uh01625idd6hli5yfh",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "i0rb8muewlxzqks0evs0sfn8",
"parentId": "cmisc07uh015z5idd7uv4fyho",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i0rb8muewlxzqks0evs0sfn8",
"inchikey": "WOAORAPRPVIATR-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(C(F)(F)F)c1"
},
"children": []
}
]
},
{
"id": "cmisc07uh01605iddhcqq8dmz",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "fnpkq6b5y5tzng935pbw204r",
"parentId": "cmisc07uh015y5iddy3a07n1v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160083386A1;0477;1856020\",\"rsmi\":\"Cl[C:2](=[O:1])[O:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[NH2:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][n:9][cH:10][o:11]2)[cH:12][c:13](-[c:14]2[cH:15][n:16][cH:17][o:18]2)[cH:19]1>ClCCl.c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6](-[c:7]2[cH:8][n:9][cH:10][o:11]2)[cH:12][c:13](-[c:14]2[cH:15][n:16][cH:17][o:18]2)[cH:19]1)[O:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "fnpkq6b5y5tzng935pbw204r",
"inchikey": "ROPLVTYCXIFXAI-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc(-c2cnco2)cc(-c2cnco2)c1)Oc1ccccc1"
},
"children": [
{
"id": "cmisc07uh01635iddz1bmat80",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "o6q2sd5q2pxl39rq9arykrap",
"parentId": "cmisc07uh01605iddhcqq8dmz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160083386A1;0648;1856088\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4](-[c:5]2[cH:6][n:7][cH:8][o:9]2)[cH:10][c:11](-[c:12]2[cH:13][n:14][cH:15][o:16]2)[cH:17]1>CCOC(C)=O.[Pd]>[NH2:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][n:7][cH:8][o:9]2)[cH:10][c:11](-[c:12]2[cH:13][n:14][cH:15][o:16]2)[cH:17]1\"}",
"molecule": {
"id": "o6q2sd5q2pxl39rq9arykrap",
"inchikey": "IPWKABPHUFYUEN-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2cnco2)cc(-c2cnco2)c1"
},
"children": [
{
"id": "cmisc07ui01655iddxhibgjzr",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "gptjong4wbm1dwu3c64ih34l",
"parentId": "cmisc07uh01635iddz1bmat80",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gptjong4wbm1dwu3c64ih34l",
"inchikey": "AJHSDPGDYUJILJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(-c2cnco2)cc(-c2cnco2)c1"
},
"children": []
}
]
},
{
"id": "cmisc07ui01645idd4iqwc5i8",
"routeId": "cmisc07ug015x5idd3njho2lo",
"moleculeId": "wztzv3c2x4ih5aunzfp4b33w",
"parentId": "cmisc07uh01605iddhcqq8dmz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
}
]
}
}