Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2c(F)cccc2Cl)cc2[nH]c(N(C)C)nc12
InChiKey
BQYBXELFRCBJHT-UHFFFAOYSA-N
Route Content Hash
5462ecde5084140e50baa17091e717cde0aaccf3e8c730ea9a81f729a7dfb211
Route Signature
76f6bc0cd1e953ab3e4c53fa1656f41bdc8ffcc6e8468c6f512ba5e24e72ca0d
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": "cmisc0acf01o67qdd1z3y0fdt",
"signature": "76f6bc0cd1e953ab3e4c53fa1656f41bdc8ffcc6e8468c6f512ba5e24e72ca0d",
"contentHash": "5462ecde5084140e50baa17091e717cde0aaccf3e8c730ea9a81f729a7dfb211",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0acf01o57qdd3v85tfds",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07402",
"moleculeId": "da5628mrmhd80zyd7std21kq",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "da5628mrmhd80zyd7std21kq",
"inchikey": "BQYBXELFRCBJHT-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2c(F)cccc2Cl)cc2[nH]c(N(C)C)nc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0acg01o77qddhzjg0j8r",
"routeId": "cmisc0acf01o67qdd1z3y0fdt",
"moleculeId": "da5628mrmhd80zyd7std21kq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046612A1;0890;1839614\",\"rsmi\":\"Cl[C:11](=[O:12])[c:13]1[c:14]([Cl:15])[cH:16][cH:17][cH:18][c:19]1[F:20].[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]([NH2:10])[cH:21][c:22]3[c:23]2[n:24][c:25]([N:26]([CH3:27])[CH3:28])[nH:29]3)[cH:30][cH:31][cH:32][c:33]1[Cl:34]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]([NH:10][C:11](=[O:12])[c:13]3[c:14]([Cl:15])[cH:16][cH:17][cH:18][c:19]3[F:20])[cH:21][c:22]3[c:23]2[n:24][c:25]([N:26]([CH3:27])[CH3:28])[nH:29]3)[cH:30][cH:31][cH:32][c:33]1[Cl:34]\"}",
"molecule": {
"id": "da5628mrmhd80zyd7std21kq",
"inchikey": "BQYBXELFRCBJHT-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2c(F)cccc2Cl)cc2[nH]c(N(C)C)nc12"
},
"children": [
{
"id": "cmisc0acg01o87qddgbzdwy3x",
"routeId": "cmisc0acf01o67qdd1z3y0fdt",
"moleculeId": "j21ci8mbtvcwbbj5ro92rd8h",
"parentId": "cmisc0acg01o77qddhzjg0j8r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046612A1;0889;1839613\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][c:7]([C:5]([NH:4][c:3]2[c:2]([CH3:1])[c:23]([Cl:24])[cH:22][cH:21][cH:20]2)=[O:6])[c:13]2[c:12]([cH:11]1)[nH:19][c:15]([N:16]([CH3:17])[CH3:18])[n:14]2>C1CCOC1.CCO.CO.Cl.[Pt]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]([NH2:10])[cH:11][c:12]3[c:13]2[n:14][c:15]([N:16]([CH3:17])[CH3:18])[nH:19]3)[cH:20][cH:21][cH:22][c:23]1[Cl:24]\"}",
"molecule": {
"id": "j21ci8mbtvcwbbj5ro92rd8h",
"inchikey": "WKJYTZPQFJUZIO-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cccc1NC(=O)c1cc(N)cc2[nH]c(N(C)C)nc12"
},
"children": [
{
"id": "cmisc0acg01oa7qddmi8fw7hr",
"routeId": "cmisc0acf01o67qdd1z3y0fdt",
"moleculeId": "g2wf4w4ijy1c91guxzwgkepz",
"parentId": "cmisc0acg01o87qddgbzdwy3x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046612A1;0888;1839612\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]2[c:15]1[n:16][c:17]([N:18]([CH3:19])[CH3:20])[nH:21]2.[CH3:1][c:2]1[c:3]([NH2:4])[cH:22][cH:23][cH:24][c:25]1[Cl:26]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]3[c:15]2[n:16][c:17]([N:18]([CH3:19])[CH3:20])[nH:21]3)[cH:22][cH:23][cH:24][c:25]1[Cl:26]\"}",
"molecule": {
"id": "g2wf4w4ijy1c91guxzwgkepz",
"inchikey": "JVZWYNASNDQFLJ-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cccc1NC(=O)c1cc([N+](=O)[O-])cc2[nH]c(N(C)C)nc12"
},
"children": [
{
"id": "cmisc0acg01ob7qdd7o1rxwf1",
"routeId": "cmisc0acf01o67qdd1z3y0fdt",
"moleculeId": "br233wxm1ucuthp1jnp7ml71",
"parentId": "cmisc0acg01oa7qddmi8fw7hr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046612A1;0887;1839611\",\"rsmi\":\"C[O:17][C:15]([c:14]1[c:6]2[n:5][c:4]([N:2]([CH3:1])[CH3:3])[nH:18][c:7]2[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13]1)=[O:16]>C1CCOC1.O.O.[Li+].O>[CH3:1][N:2]([CH3:3])[c:4]1[n:5][c:6]2[c:7]([cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]2[C:15](=[O:16])[OH:17])[nH:18]1\"}",
"molecule": {
"id": "br233wxm1ucuthp1jnp7ml71",
"inchikey": "ZJVTUUZWMYFFLH-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc2c(C(=O)O)cc([N+](=O)[O-])cc2[nH]1"
},
"children": [
{
"id": "cmisc0ach01od7qddkebk9hia",
"routeId": "cmisc0acf01o67qdd1z3y0fdt",
"moleculeId": "cc70ao2jj0z2gjh2kmzb64b5",
"parentId": "cmisc0acg01ob7qdd7o1rxwf1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cc70ao2jj0z2gjh2kmzb64b5",
"inchikey": "KBDYMRFHPOXBAF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])cc2[nH]c(N(C)C)nc12"
},
"children": []
}
]
},
{
"id": "cmisc0ach01oc7qddmm522peq",
"routeId": "cmisc0acf01o67qdd1z3y0fdt",
"moleculeId": "bm9nn5smx1h2vumm6nqwmtd5",
"parentId": "cmisc0acg01oa7qddmi8fw7hr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bm9nn5smx1h2vumm6nqwmtd5",
"inchikey": "ZUVPLKVDZNDZCM-UHFFFAOYSA-N",
"smiles": "Cc1c(N)cccc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0acg01o97qddma2a174w",
"routeId": "cmisc0acf01o67qdd1z3y0fdt",
"moleculeId": "xhghn5mt0scxoaci4b2k0qwp",
"parentId": "cmisc0acg01o77qddhzjg0j8r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xhghn5mt0scxoaci4b2k0qwp",
"inchikey": "GFNAJZAKJGKJCS-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1c(F)cccc1Cl"
},
"children": []
}
]
}
}