Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4ccco4)cccc23)cc(C)c1Cl
InChiKey
UTWBMMYEJOHBAI-UHFFFAOYSA-N
Route Content Hash
b84890d08ff6bdcd9c1640bcb15e6d0a2e5e81a304ac36b3e2d42fbf73585867
Route Signature
54b67288b06d2e38cbbb6a1bf5a84198ad3bcc6b76dee3efcc227f74f4861f3c
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": "cmisc0ac301mp7qddcytrqv7j",
"signature": "54b67288b06d2e38cbbb6a1bf5a84198ad3bcc6b76dee3efcc227f74f4861f3c",
"contentHash": "b84890d08ff6bdcd9c1640bcb15e6d0a2e5e81a304ac36b3e2d42fbf73585867",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ac301mo7qdd7ssnxd1m",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06286",
"moleculeId": "t14fro3ljlv7ydj68hbj8ofe",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t14fro3ljlv7ydj68hbj8ofe",
"inchikey": "UTWBMMYEJOHBAI-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4ccco4)cccc23)cc(C)c1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ac301mq7qddwsdse0wj",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "t14fro3ljlv7ydj68hbj8ofe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336925A1;1140;1790949\",\"rsmi\":\"O[C:11]([c:10]1[c:9]([CH2:8][CH2:7][CH2:6][O:5][c:4]2[cH:3][c:2]([CH3:1])[c:38]([Cl:39])[c:36]([CH3:37])[cH:35]2)[c:34]2[c:24]([nH:23]1)[c:25](-[c:26]1[cH:27][cH:28][cH:29][o:30]1)[cH:31][cH:32][cH:33]2)=[O:12].[NH2:13][S:14](=[O:15])(=[O:16])[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1>CC#N.CC#N.CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl.O>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][CH2:8][c:9]2[c:10]([C:11](=[O:12])[NH:13][S:14](=[O:15])(=[O:16])[c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[nH:23][c:24]3[c:25](-[c:26]4[cH:27][cH:28][cH:29][o:30]4)[cH:31][cH:32][cH:33][c:34]23)[cH:35][c:36]([CH3:37])[c:38]1[Cl:39]\"}",
"molecule": {
"id": "t14fro3ljlv7ydj68hbj8ofe",
"inchikey": "UTWBMMYEJOHBAI-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3c(-c4ccco4)cccc23)cc(C)c1Cl"
},
"children": [
{
"id": "cmisc0ac301mr7qdd5o46ksl9",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "mu6pu8052qa3kv6peezdhy0d",
"parentId": "cmisc0ac301mq7qddwsdse0wj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336925A1;1139;1790948\",\"rsmi\":\"CC[O:13][C:11]([c:10]1[c:9]([CH2:8][CH2:7][CH2:6][O:5][c:4]2[cH:3][c:2]([CH3:1])[c:29]([Cl:30])[c:27]([CH3:28])[cH:26]2)[c:25]2[c:15]([nH:14]1)[c:16](-[c:17]1[cH:18][cH:19][cH:20][o:21]1)[cH:22][cH:23][cH:24]2)=[O:12]>C1CCOC1.CC#N.CC#N.CCO.O.[Li+].O>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH2:6][CH2:7][CH2:8][c:9]2[c:10]([C:11](=[O:12])[OH:13])[nH:14][c:15]3[c:16](-[c:17]4[cH:18][cH:19][cH:20][o:21]4)[cH:22][cH:23][cH:24][c:25]23)[cH:26][c:27]([CH3:28])[c:29]1[Cl:30]\"}",
"molecule": {
"id": "mu6pu8052qa3kv6peezdhy0d",
"inchikey": "BTALEACIFCUVCA-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4ccco4)cccc23)cc(C)c1Cl"
},
"children": [
{
"id": "cmisc0ac401mt7qddtqxuu11d",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "v6dxetlb6sb7og5vfmvio18a",
"parentId": "cmisc0ac301mr7qdd5o46ksl9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336925A1;1138;1790947\",\"rsmi\":\"Br[c:25]1[cH:24][cH:23][cH:22][c:21]2[c:7]([CH2:8][CH2:9][CH2:10][O:11][c:12]3[cH:13][c:14]([CH3:15])[c:16]([Cl:17])[c:18]([CH3:19])[cH:20]3)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[nH:32][c:31]21.OB(O)[c:26]1[cH:27][cH:28][cH:29][o:30]1>CCO.COCCOC.[Cs+].F.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH2:9][CH2:10][O:11][c:12]2[cH:13][c:14]([CH3:15])[c:16]([Cl:17])[c:18]([CH3:19])[cH:20]2)[c:21]2[cH:22][cH:23][cH:24][c:25](-[c:26]3[cH:27][cH:28][cH:29][o:30]3)[c:31]2[nH:32]1\"}",
"molecule": {
"id": "v6dxetlb6sb7og5vfmvio18a",
"inchikey": "QWVFFZHVQCQZOT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c2c(-c3ccco3)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1"
},
"children": [
{
"id": "cmisc0ac401mu7qdd86cpl5tt",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "xdlo7javku9vt3mc3zm7mngd",
"parentId": "cmisc0ac401mt7qddtqxuu11d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336925A1;1128;1790945\",\"rsmi\":\"O[c:12]1[cH:13][c:14]([CH3:15])[c:16]([Cl:17])[c:18]([CH3:19])[cH:20]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH2:9][CH2:10][OH:11])[c:21]2[cH:22][cH:23][cH:24][c:25]([Br:26])[c:27]2[nH:28]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH2:9][CH2:10][O:11][c:12]2[cH:13][c:14]([CH3:15])[c:16]([Cl:17])[c:18]([CH3:19])[cH:20]2)[c:21]2[cH:22][cH:23][cH:24][c:25]([Br:26])[c:27]2[nH:28]1\"}",
"molecule": {
"id": "xdlo7javku9vt3mc3zm7mngd",
"inchikey": "XEWOOWJVJRKXSX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c2c(Br)cccc2c1CCCOc1cc(C)c(Cl)c(C)c1"
},
"children": [
{
"id": "cmisc0ac401mw7qddlgc5wls8",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "sc1kkqlonvsmc74bjs8l149c",
"parentId": "cmisc0ac401mu7qdd86cpl5tt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sc1kkqlonvsmc74bjs8l149c",
"inchikey": "XKFBQKVPNUAJDF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c2c(Br)cccc2c1CCCO"
},
"children": []
},
{
"id": "cmisc0ac401mx7qdd094qit3s",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "bb5j8sq81skssuqa4p4fqbtz",
"parentId": "cmisc0ac401mu7qdd86cpl5tt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bb5j8sq81skssuqa4p4fqbtz",
"inchikey": "OSDLLIBGSJNGJE-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)cc(C)c1Cl"
},
"children": []
}
]
},
{
"id": "cmisc0ac401mv7qdd0rhtg2ag",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "pflln8f99u3j32czlyalh8vl",
"parentId": "cmisc0ac401mt7qddtqxuu11d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pflln8f99u3j32czlyalh8vl",
"inchikey": "PZJSZBJLOWMDRG-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccco1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ac401ms7qddwx83l3v2",
"routeId": "cmisc0ac301mp7qddcytrqv7j",
"moleculeId": "lpwby3iw64du91dbwmnbwmix",
"parentId": "cmisc0ac301mq7qddwsdse0wj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lpwby3iw64du91dbwmnbwmix",
"inchikey": "KHBQMWCZKVMBLN-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccccc1"
},
"children": []
}
]
}
}