Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CCOc1ccc(-c2cccc(N)n2)c(C2CCCC2)c1
InChiKey
IDYJPRNTQPSUOV-UHFFFAOYSA-N
Route Content Hash
6e5b21905f90f15e43b5980f53ec840a0b0820dbc81256356b387298bde0d926
Route Signature
8d94c8bfc56b1e5575056fe98349e324013da81ac42cc2f730299d8291be3bfc
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b5l04vl7qdd0u6weqqg",
"signature": "8d94c8bfc56b1e5575056fe98349e324013da81ac42cc2f730299d8291be3bfc",
"contentHash": "6e5b21905f90f15e43b5980f53ec840a0b0820dbc81256356b387298bde0d926",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5k04vk7qddezyowv2p",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00270",
"moleculeId": "uidzwwfppmmfhju4h6fftul7",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uidzwwfppmmfhju4h6fftul7",
"inchikey": "IDYJPRNTQPSUOV-UHFFFAOYSA-N",
"smiles": "CN(C)CCOc1ccc(-c2cccc(N)n2)c(C2CCCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b5m04vm7qddab5n33q3",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "uidzwwfppmmfhju4h6fftul7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030162765A1;0242;93119\",\"rsmi\":\"Cl[CH2:5][CH2:4][N:2]([CH3:1])[CH3:3].[OH:6][c:7]1[cH:8][c:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15](-[c:16]2[cH:17][cH:18][cH:19][c:20]([NH2:21])[n:22]2)[cH:23][cH:24]1>CC(C)=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15](-[c:16]2[cH:17][cH:18][cH:19][c:20]([NH2:21])[n:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "uidzwwfppmmfhju4h6fftul7",
"inchikey": "IDYJPRNTQPSUOV-UHFFFAOYSA-N",
"smiles": "CN(C)CCOc1ccc(-c2cccc(N)n2)c(C2CCCC2)c1"
},
"children": [
{
"id": "cmisc0b5m04vn7qddkzol6mtv",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "sg5uircrwlsw5qs28rcz1i4i",
"parentId": "cmisc0b5m04vm7qddab5n33q3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sg5uircrwlsw5qs28rcz1i4i",
"inchikey": "WQMAANNAZKNUDL-UHFFFAOYSA-N",
"smiles": "CN(C)CCCl"
},
"children": []
},
{
"id": "cmisc0b5m04vo7qdd7foek6pq",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "zuw9hqfg65llhs1rgimthyh3",
"parentId": "cmisc0b5m04vm7qddab5n33q3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030162765A1;0240;93118\",\"rsmi\":\"Cc1ccc(C)[n:1]1-[c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[c:8]([CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][c:15]([OH:16])[cH:17][cH:18]2)[n:19]1>CCO.Cl.NO>[NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[c:8]([CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][c:15]([OH:16])[cH:17][cH:18]2)[n:19]1\"}",
"molecule": {
"id": "zuw9hqfg65llhs1rgimthyh3",
"inchikey": "NWBNXZXGFIIUIP-UHFFFAOYSA-N",
"smiles": "Nc1cccc(-c2ccc(O)cc2C2CCCC2)n1"
},
"children": [
{
"id": "cmisc0b5m04vp7qddmdvg50mc",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "x3lv9g140jwoxyzwwx0o9cal",
"parentId": "cmisc0b5m04vo7qdd7foek6pq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030162765A1;0237;93117\",\"rsmi\":\"c1ccc(C[O:22][c:21]2[cH:20][c:14]([CH:15]3[CH2:16][CH2:17][CH2:18][CH2:19]3)[c:13](-[c:12]3[cH:11][cH:10][cH:9][c:8](-[n:7]4[c:2]([CH3:1])[cH:3][cH:4][c:5]4[CH3:6])[n:25]3)[cH:24][cH:23]2)cc1>O=CO.N.O.O.[Pd+2]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[cH:9][cH:10][cH:11][c:12](-[c:13]2[c:14]([CH:15]3[CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][c:21]([OH:22])[cH:23][cH:24]2)[n:25]1\"}",
"molecule": {
"id": "x3lv9g140jwoxyzwwx0o9cal",
"inchikey": "FLQGPIHEAMUIHC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1cccc(-c2ccc(O)cc2C2CCCC2)n1"
},
"children": [
{
"id": "cmisc0b5m04vq7qddidp80evs",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "y97cpy9w8b24kh7behz97kt8",
"parentId": "cmisc0b5m04vp7qddmdvg50mc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030162765A1;0234;93116\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][cH:9][c:8](-[n:7]2[c:2]([CH3:1])[cH:3][cH:4][c:5]2[CH3:6])[n:32]1.OB(O)[c:13]1[c:14]([CH:15]2[CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20][c:21]([O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[cH:30][cH:31]1>[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[cH:9][cH:10][cH:11][c:12](-[c:13]2[c:14]([CH:15]3[CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20][c:21]([O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][cH:31]2)[n:32]1\"}",
"molecule": {
"id": "y97cpy9w8b24kh7behz97kt8",
"inchikey": "NVDHZNLLVKOCPB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2C2CCCC2)n1"
},
"children": [
{
"id": "cmisc0b5m04vr7qddawknvrgd",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "rdnodqe018v3u07m21egax7u",
"parentId": "cmisc0b5m04vq7qddidp80evs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rdnodqe018v3u07m21egax7u",
"inchikey": "AEKQCMMJOMDJPC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1cccc(Br)n1"
},
"children": []
},
{
"id": "cmisc0b5m04vs7qddo8q6i043",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "gydhj7e0rlihjqa16q96qbz8",
"parentId": "cmisc0b5m04vq7qddidp80evs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030162765A1;0231;93115\",\"rsmi\":\"Br[c:4]1[c:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][c:12]([O:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22]1.CCO[B:2]([O:1]CC)[O:3]CC>[Li]CCCC>[OH:1][B:2]([OH:3])[c:4]1[c:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][c:12]([O:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "gydhj7e0rlihjqa16q96qbz8",
"inchikey": "PCQJZQFJTUYDOI-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(OCc2ccccc2)cc1C1CCCC1"
},
"children": [
{
"id": "cmisc0b5n04vt7qdd3tmcasgy",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "nai12zm0mkcjnmev4e0n9je5",
"parentId": "cmisc0b5m04vs7qddo8q6i043",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030162765A1;0228;93114\",\"rsmi\":\"O=C1CCC(=O)N1[Br:1].[cH:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8]2)[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1>>[Br:1][c:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8]2)[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "nai12zm0mkcjnmev4e0n9je5",
"inchikey": "DOHBDYZGYOJXOA-UHFFFAOYSA-N",
"smiles": "Brc1ccc(OCc2ccccc2)cc1C1CCCC1"
},
"children": [
{
"id": "cmisc0b5n04vv7qddqc0pwzz8",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0b5n04vt7qdd3tmcasgy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
},
{
"id": "cmisc0b5n04vw7qdd8xk2cw6u",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "agavanfww4n1bh3bwnuzy59r",
"parentId": "cmisc0b5n04vt7qdd3tmcasgy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030162765A1;0225;93113\",\"rsmi\":\"Br[CH2:5][c:4]1[cH:3][cH:2][cH:1][cH:19][cH:18]1.[OH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17]1>CC(C)=O.O=C(O)O.[K+].[K+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][c:7]2[cH:8][cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16]3)[cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "agavanfww4n1bh3bwnuzy59r",
"inchikey": "UWGVYABJZODXCG-UHFFFAOYSA-N",
"smiles": "c1ccc(COc2cccc(C3CCCC3)c2)cc1"
},
"children": [
{
"id": "cmisc0b5n04vx7qddgcjmflzk",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0b5n04vw7qdd8xk2cw6u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0b5n04vy7qdd0h2ji78t",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "j6nndave9guwmwx7174mzzhd",
"parentId": "cmisc0b5n04vw7qdd8xk2cw6u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j6nndave9guwmwx7174mzzhd",
"inchikey": "NZJMQFDGADIRLV-UHFFFAOYSA-N",
"smiles": "Oc1cccc(C2CCCC2)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0b5n04vu7qddgr6vus72",
"routeId": "cmisc0b5l04vl7qdd0u6weqqg",
"moleculeId": "uvwbx7hgunmbkz6y33i715rw",
"parentId": "cmisc0b5m04vs7qddo8q6i043",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uvwbx7hgunmbkz6y33i715rw",
"inchikey": "AJSTXXYNEIHPMD-UHFFFAOYSA-N",
"smiles": "CCOB(OCC)OCC"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}