Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C(Cl)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12
InChiKey
CECPEDZKKGRXFX-UHFFFAOYSA-N
Route Signature
cd38ce78cca72d6a1edc1ba22f55f6af210e0e655cfa7fdff45dfe1b9362cb5f
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzww200t6zfdd057i6qg0",
"signature": "cd38ce78cca72d6a1edc1ba22f55f6af210e0e655cfa7fdff45dfe1b9362cb5f",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fvf0106boddayjcfivk",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00489",
"moleculeId": "ej7j59qnpaj937pw53706t8x",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ej7j59qnpaj937pw53706t8x",
"inchikey": "CECPEDZKKGRXFX-UHFFFAOYSA-N",
"smiles": "Cc1c(C(Cl)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisbzww300t7zfdde2g5ai6k",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "ej7j59qnpaj937pw53706t8x",
"parentId": null,
"reactionStepId": "vhucrhhw317hh2qaeu9nfu59",
"isLeaf": false,
"molecule": {
"id": "ej7j59qnpaj937pw53706t8x",
"inchikey": "CECPEDZKKGRXFX-UHFFFAOYSA-N",
"smiles": "Cc1c(C(Cl)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12"
},
"reactionStep": {
"id": "vhucrhhw317hh2qaeu9nfu59",
"reactionHash": "5ce480c07b8560b08a371af1dba7d1fa5c583cef2be706274a55b6b590fdc604",
"template": null,
"metadata": "{\"ID\":\"US20120270865A2;2530;1290983\",\"rsmi\":\"O=S(Cl)[Cl:5].O[CH:4]([c:3]1[c:2]([CH3:1])[c:14]2[c:13]([o:12]1)[cH:26][cH:25][c:16]([O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[cH:15]2)[CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][c:2]1[c:3]([CH:4]([Cl:5])[CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[o:12][c:13]2[c:14]1[cH:15][c:16]([O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[cH:25][cH:26]2\"}"
},
"children": [
{
"id": "cmisbzww300t8zfddp1qkji91",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "mkp1b7ztx0r3r4fcr3rpyile",
"parentId": "cmisbzww300t7zfdde2g5ai6k",
"reactionStepId": "liw7pvsgomn8dhozfour2x6w",
"isLeaf": false,
"molecule": {
"id": "mkp1b7ztx0r3r4fcr3rpyile",
"inchikey": "XZWBDPFANNBOTA-UHFFFAOYSA-N",
"smiles": "Cc1c(C(O)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12"
},
"reactionStep": {
"id": "liw7pvsgomn8dhozfour2x6w",
"reactionHash": "5e03943eabed1cad997692befaf05de32a5c3439c512807a2177ae7073fa05ed",
"template": null,
"metadata": "{\"ID\":\"US20120270865A2;2528;1290982\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([C:4](=[O:5])[CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[o:12][c:13]2[c:14]1[cH:15][c:16]([O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[cH:25][cH:26]2>C1CCOC1.CO.O.B.[Na+]>[CH3:1][c:2]1[c:3]([CH:4]([OH:5])[CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[o:12][c:13]2[c:14]1[cH:15][c:16]([O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[cH:25][cH:26]2\"}"
},
"children": [
{
"id": "cmisbzww300tazfddyh1vr025",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "y2728cfak43u1s3netqidy48",
"parentId": "cmisbzww300t8zfddp1qkji91",
"reactionStepId": "n96mimu9i7fdmtk4v41vri7o",
"isLeaf": false,
"molecule": {
"id": "y2728cfak43u1s3netqidy48",
"inchikey": "BBDWMKITERISML-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)C2CCCCC2)oc2ccc(OCc3ccccc3)cc12"
},
"reactionStep": {
"id": "n96mimu9i7fdmtk4v41vri7o",
"reactionHash": "62f628578892e4397f7e5c18f039c7f86fd2d236cd7d63089fed122e6f769bc2",
"template": null,
"metadata": "{\"ID\":\"US20120270865A2;1692;1290665\",\"rsmi\":\"Br[CH2:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1.O=[C:2]([CH3:1])[c:14]1[c:13]([OH:12])[cH:26][cH:25][c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:15]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[o:12][c:13]2[c:14]1[cH:15][c:16]([O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[cH:25][cH:26]2\"}"
},
"children": [
{
"id": "cmisbzww300tbzfdd8dj67n8v",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "qrcqzfcl4fwbkpc9u2va9sh9",
"parentId": "cmisbzww300tazfddyh1vr025",
"reactionStepId": "waig4a6uobhk0oca14ja32t0",
"isLeaf": false,
"molecule": {
"id": "qrcqzfcl4fwbkpc9u2va9sh9",
"inchikey": "LAFHMZQSDSXTBN-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(OCc2ccccc2)ccc1O"
},
"reactionStep": {
"id": "waig4a6uobhk0oca14ja32t0",
"reactionHash": "d05bb62c1ea6a3c76c97544320577f5dfbee79319780c5aaadc0139f10098a00",
"template": null,
"metadata": "{\"ID\":\"US20120270865A2;1690;1290664\",\"rsmi\":\"Br[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([OH:10])[cH:18]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18]1\"}"
},
"children": [
{
"id": "cmisbzww300tdzfddifvo7yi8",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzww300tbzfdd8dj67n8v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzww400tezfddsdjx3ef2",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "ce338nm982jbkrbcz9p5p04h",
"parentId": "cmisbzww300tbzfdd8dj67n8v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ce338nm982jbkrbcz9p5p04h",
"inchikey": "WLDWSGZHNBANIO-UHFFFAOYSA-N",
"smiles": "CC(=O)c1cc(O)ccc1O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzww300tczfddbdtgatyx",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "kh4ts30iy584hjnmqsae860d",
"parentId": "cmisbzww300tazfddyh1vr025",
"reactionStepId": "lrrkfvnukyw7l1uu9a19nhu7",
"isLeaf": false,
"molecule": {
"id": "kh4ts30iy584hjnmqsae860d",
"inchikey": "ADLIDZNESKOPIP-UHFFFAOYSA-N",
"smiles": "O=C(CBr)C1CCCCC1"
},
"reactionStep": {
"id": "lrrkfvnukyw7l1uu9a19nhu7",
"reactionHash": "3a61a2ca29a95b7eba1231c932f04c8a0d9dcf256b8799e765c4b814cb390625",
"template": null,
"metadata": "{\"ID\":\"US20120270865A2;1530;1290605\",\"rsmi\":\"Br[Br:4].[O:1]=[C:2]([CH3:3])[CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1>CO.O=S(O)O.[Na+].[Na+]>[O:1]=[C:2]([CH2:3][Br:4])[CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1\"}"
},
"children": [
{
"id": "cmisbzww400tfzfdddo5ouzw0",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisbzww300tczfddbdtgatyx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzww400tgzfddjyc5mhqb",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "tn7z0s8n4hrypa95hptjz2gd",
"parentId": "cmisbzww300tczfddbdtgatyx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tn7z0s8n4hrypa95hptjz2gd",
"inchikey": "RIFKADJTWUGDOV-UHFFFAOYSA-N",
"smiles": "CC(=O)C1CCCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzww300t9zfdd13bhw4bz",
"routeId": "cmisbzww200t6zfdd057i6qg0",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzww300t7zfdde2g5ai6k",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
}