Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCN1CCC(C(=O)N(C)c2ccc(-n3nc(C4CC4)c4c3-c3sc(NC(C)=O)nc3CC4)c(Cl)c2)CC1
InChiKey
UYTVEXOHJIQEMK-UHFFFAOYSA-N
Route Content Hash
5d670f28bf2f4d30fd2180c235fc756c7cd2d6bb886c75e26203fd8d4e2f73e2
Route Signature
61ae15bf5ab4063c79f4f1a97c0bc8b030280a894838f844aa577d3a52fd22c2
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a8v01at7qddna2pwm5a",
"signature": "61ae15bf5ab4063c79f4f1a97c0bc8b030280a894838f844aa577d3a52fd22c2",
"contentHash": "5d670f28bf2f4d30fd2180c235fc756c7cd2d6bb886c75e26203fd8d4e2f73e2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a8v01as7qddu12uoo5i",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02127",
"moleculeId": "fkumv0oramp4lrx69pj3kydb",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fkumv0oramp4lrx69pj3kydb",
"inchikey": "UYTVEXOHJIQEMK-UHFFFAOYSA-N",
"smiles": "CCCN1CCC(C(=O)N(C)c2ccc(-n3nc(C4CC4)c4c3-c3sc(NC(C)=O)nc3CC4)c(Cl)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a8v01au7qddmw4skp7k",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "fkumv0oramp4lrx69pj3kydb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070238718A1;0354;505357\",\"rsmi\":\"Cl[C:8]([CH:7]1[CH2:6][CH2:5][N:4]([CH2:3][CH2:2][CH3:1])[CH2:39][CH2:38]1)=[O:9].[NH:10]([CH3:11])[c:12]1[cH:13][c:14]([Cl:15])[c:16](-[n:17]2[n:18][c:19]([CH:20]3[CH2:21][CH2:22]3)[c:23]3[c:24]2-[c:25]2[c:26]([n:29][c:30]([NH:31][C:32]([CH3:33])=[O:34])[s:35]2)[CH2:27][CH2:28]3)[cH:36][cH:37]1>c1ccncc1>[CH3:1][CH2:2][CH2:3][N:4]1[CH2:5][CH2:6][CH:7]([C:8](=[O:9])[N:10]([CH3:11])[c:12]2[cH:13][c:14]([Cl:15])[c:16](-[n:17]3[n:18][c:19]([CH:20]4[CH2:21][CH2:22]4)[c:23]4[c:24]3-[c:25]3[c:26]([n:29][c:30]([NH:31][C:32]([CH3:33])=[O:34])[s:35]3)[CH2:27][CH2:28]4)[cH:36][cH:37]2)[CH2:38][CH2:39]1\"}",
"molecule": {
"id": "fkumv0oramp4lrx69pj3kydb",
"inchikey": "UYTVEXOHJIQEMK-UHFFFAOYSA-N",
"smiles": "CCCN1CCC(C(=O)N(C)c2ccc(-n3nc(C4CC4)c4c3-c3sc(NC(C)=O)nc3CC4)c(Cl)c2)CC1"
},
"children": [
{
"id": "cmisc0a8v01av7qddfol0ahk9",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "oiuld79esymoaqkjsa7qcga5",
"parentId": "cmisc0a8v01au7qddmw4skp7k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oiuld79esymoaqkjsa7qcga5",
"inchikey": "QWOKUEHKTGNNIV-UHFFFAOYSA-N",
"smiles": "CCCN1CCC(C(=O)Cl)CC1"
},
"children": []
},
{
"id": "cmisc0a8w01aw7qddl9kcjhyr",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "fqxhfanb6qfrrgapks74vm4q",
"parentId": "cmisc0a8v01au7qddmw4skp7k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070238718A1;0330;505352\",\"rsmi\":\"O=[CH2:1].[NH2:2][c:3]1[cH:4][c:5]([Cl:6])[c:7](-[n:8]2[n:9][c:10]([CH:11]3[CH2:12][CH2:13]3)[c:14]3[c:15]2-[c:16]2[c:17]([n:20][c:21]([NH:22][C:23]([CH3:24])=[O:25])[s:26]2)[CH2:18][CH2:19]3)[cH:27][cH:28]1>C1CCOC1.CC(=O)O.O=C(O)O.BOC(C)=O.[Na+].[Na+].[Na+]>[CH3:1][NH:2][c:3]1[cH:4][c:5]([Cl:6])[c:7](-[n:8]2[n:9][c:10]([CH:11]3[CH2:12][CH2:13]3)[c:14]3[c:15]2-[c:16]2[c:17]([n:20][c:21]([NH:22][C:23]([CH3:24])=[O:25])[s:26]2)[CH2:18][CH2:19]3)[cH:27][cH:28]1\"}",
"molecule": {
"id": "fqxhfanb6qfrrgapks74vm4q",
"inchikey": "JSQCHPSHYKNQGF-UHFFFAOYSA-N",
"smiles": "CNc1ccc(-n2nc(C3CC3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Cl)c1"
},
"children": [
{
"id": "cmisc0a8w01ax7qddh6n9mpl3",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0a8w01aw7qddl9kcjhyr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc0a8w01ay7qddbpzanp0f",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "banmvgjkq0tgnex002snf4bn",
"parentId": "cmisc0a8w01aw7qddl9kcjhyr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070238718A1;0324;505350\",\"rsmi\":\"O=[N+:25]([O-])[c:24]1[cH:23][c:21]([Cl:22])[c:20](-[n:19]2[c:10]3[c:11]([c:14]([CH:15]4[CH2:16][CH2:17]4)[n:18]2)[CH2:12][CH2:13][c:7]2[n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:9][c:8]2-3)[cH:27][cH:26]1>CC(=O)O.[Fe]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([s:9]1)-[c:10]1[c:11]([c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][n:19]1-[c:20]1[c:21]([Cl:22])[cH:23][c:24]([NH2:25])[cH:26][cH:27]1)[CH2:12][CH2:13]2\"}",
"molecule": {
"id": "banmvgjkq0tgnex002snf4bn",
"inchikey": "YZWGICSOSGPVHR-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc(N)cc1Cl)CC2"
},
"children": [
{
"id": "cmisc0a8w01az7qddghikarwn",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "i06t68lt8eladnobh857zcsu",
"parentId": "cmisc0a8w01ay7qddbpzanp0f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070238718A1;0281;505346\",\"rsmi\":\"O=[C:10]1[c:8]2[c:7]([n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:9]2)[CH2:13][CH2:12][CH:11]1[C:14](=O)[CH:15]1[CH2:16][CH2:17]1.[NH2:18][NH:19][c:20]1[c:21]([Cl:22])[cH:23][c:24]([N+:25](=[O:26])[O-:27])[cH:28][cH:29]1>CC(=O)O.Cl>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([s:9]1)-[c:10]1[c:11]([c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][n:19]1-[c:20]1[c:21]([Cl:22])[cH:23][c:24]([N+:25](=[O:26])[O-:27])[cH:28][cH:29]1)[CH2:12][CH2:13]2\"}",
"molecule": {
"id": "i06t68lt8eladnobh857zcsu",
"inchikey": "IWQYTVDSZUXRDA-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccc([N+](=O)[O-])cc1Cl)CC2"
},
"children": [
{
"id": "cmisc0a8w01b07qdd2jeslohz",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "i99vngohxln52ckzkbkgxe1b",
"parentId": "cmisc0a8w01az7qddghikarwn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i99vngohxln52ckzkbkgxe1b",
"inchikey": "KWWDWFPEBPAHPJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2c(s1)C(=O)C(C(=O)C1CC1)CC2"
},
"children": []
},
{
"id": "cmisc0a8w01b17qddqhhqkih8",
"routeId": "cmisc0a8v01at7qddna2pwm5a",
"moleculeId": "ybf93w5gspr4c7vsesw6420a",
"parentId": "cmisc0a8w01az7qddghikarwn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ybf93w5gspr4c7vsesw6420a",
"inchikey": "JBFZYCIJRNJFOG-UHFFFAOYSA-N",
"smiles": "NNc1ccc([N+](=O)[O-])cc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}