Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2nccnc2NC(=O)c2ccc(Cl)cc2)cc1
InChiKey
FFBDIEFSDMDGPZ-UHFFFAOYSA-N
Route Content Hash
eb468e0bd33bd50e4e582ea61d8a3ac4db4c55ab3f5985fb33a55b471f2de1b2
Route Signature
7f1ac1964bfe9e2706d4f3c7739355399f3ae24c38337b0758b0333d75e1715c
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwxf00yczfddfejhg25c",
"signature": "7f1ac1964bfe9e2706d4f3c7739355399f3ae24c38337b0758b0333d75e1715c",
"contentHash": "eb468e0bd33bd50e4e582ea61d8a3ac4db4c55ab3f5985fb33a55b471f2de1b2",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fw6013pboddb14kgwhu",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00853",
"moleculeId": "ma6k5ej5hnrbwic9tcwmk8y3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ma6k5ej5hnrbwic9tcwmk8y3",
"inchikey": "FFBDIEFSDMDGPZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2nccnc2NC(=O)c2ccc(Cl)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwxf00ydzfdd691p8hf7",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "ma6k5ej5hnrbwic9tcwmk8y3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004292A1;0751;818690\",\"rsmi\":\"Br[C:12]#[N:13].[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][NH:11][c:14]1[cH:15][cH:16][c:17]([NH:18][C:19](=[O:20])[c:21]2[n:22][cH:23][cH:24][n:25][c:26]2[NH:27][C:28](=[O:29])[c:30]2[cH:31][cH:32][c:33]([Cl:34])[cH:35][cH:36]2)[cH:37][cH:38]1>O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][N:11]([C:12]#[N:13])[c:14]1[cH:15][cH:16][c:17]([NH:18][C:19](=[O:20])[c:21]2[n:22][cH:23][cH:24][n:25][c:26]2[NH:27][C:28](=[O:29])[c:30]2[cH:31][cH:32][c:33]([Cl:34])[cH:35][cH:36]2)[cH:37][cH:38]1\"}",
"molecule": {
"id": "ma6k5ej5hnrbwic9tcwmk8y3",
"inchikey": "FFBDIEFSDMDGPZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2nccnc2NC(=O)c2ccc(Cl)cc2)cc1"
},
"children": [
{
"id": "cmisbzwxg00yezfddkqxwxb68",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "d5hwixeebt730kgefqawm305",
"parentId": "cmisbzwxf00ydzfdd691p8hf7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004292A1;0746;818689\",\"rsmi\":\"O[C:17](=[O:18])[c:19]1[n:20][cH:21][cH:22][n:23][c:24]1[NH:25][C:26](=[O:27])[c:28]1[cH:29][cH:30][c:31]([Cl:32])[cH:33][cH:34]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][c:15]([NH2:16])[cH:35][cH:36]1>CC(C)(C)C(=O)Cl.CCN(CC)CC.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][c:15]([NH:16][C:17](=[O:18])[c:19]2[n:20][cH:21][cH:22][n:23][c:24]2[NH:25][C:26](=[O:27])[c:28]2[cH:29][cH:30][c:31]([Cl:32])[cH:33][cH:34]2)[cH:35][cH:36]1\"}",
"molecule": {
"id": "d5hwixeebt730kgefqawm305",
"inchikey": "DOVSWGGGNORYPV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCNc1ccc(NC(=O)c2nccnc2NC(=O)c2ccc(Cl)cc2)cc1"
},
"children": [
{
"id": "cmisbzwxg00ygzfddd2ztbekp",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "a19swt0puhd35rmn3859qrp1",
"parentId": "cmisbzwxg00yezfddkqxwxb68",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004292A1;0235;818627\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[cH:14][cH:13][c:12]([NH:11][CH2:10][CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:18][cH:17]1>CCO.[H][H].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][c:15]([NH2:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "a19swt0puhd35rmn3859qrp1",
"inchikey": "XMSCZGPGMCTZSR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCNc1ccc(N)cc1"
},
"children": [
{
"id": "cmisbzwxg00yizfddq7q6nmoi",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "kb3b5qvligqrdmpdcafdqmnx",
"parentId": "cmisbzwxg00ygzfddd2ztbekp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004292A1;0229;818626\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "kb3b5qvligqrdmpdcafdqmnx",
"inchikey": "UVLKCOMHVBJJLG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCNc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisbzwxg00ykzfddeisvhtjy",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzwxg00yizfddq7q6nmoi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzwxg00ylzfddz0cv6ri8",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "ng51291bkkfmpvj50a1np673",
"parentId": "cmisbzwxg00yizfddq7q6nmoi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ng51291bkkfmpvj50a1np673",
"inchikey": "VPRLWNAMKBZKRR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(NCCO)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwxg00yhzfddg813apn8",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "t1x5dfmng8uyvrg05hoxtbzy",
"parentId": "cmisbzwxg00yezfddkqxwxb68",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004292A1;0376;818647\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[n:5][cH:6][cH:7][n:8][c:9]1[NH:10][C:11](=[O:12])[c:13]1[cH:14][cH:15][c:16]([Cl:17])[cH:18][cH:19]1>O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][cH:6][cH:7][n:8][c:9]1[NH:10][C:11](=[O:12])[c:13]1[cH:14][cH:15][c:16]([Cl:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "t1x5dfmng8uyvrg05hoxtbzy",
"inchikey": "MIGKVCZDGYFEPA-UHFFFAOYSA-N",
"smiles": "O=C(Nc1nccnc1C(=O)O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisbzwxg00yjzfdd8stt6zqd",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "ahf3ffo6l1xxq42myysia8k7",
"parentId": "cmisbzwxg00yhzfddg813apn8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004292A1;0371;818646\",\"rsmi\":\"Cl[C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][cH:8][n:9][c:10]1[NH2:11]>CC#N.CCOCC>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][cH:8][n:9][c:10]1[NH:11][C:12](=[O:13])[c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "ahf3ffo6l1xxq42myysia8k7",
"inchikey": "MHCAAXPAAYXUBC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nccnc1NC(=O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisbzwxh00ymzfdd0zvmy3w4",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "tmctwmh0dslgjxa3npenaibu",
"parentId": "cmisbzwxg00yjzfdd8stt6zqd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmctwmh0dslgjxa3npenaibu",
"inchikey": "INCSQLZZXBPATR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nccnc1N"
},
"children": []
},
{
"id": "cmisbzwxh00ynzfdd81f21uos",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "lbprk6i8qcjpfienmwhvkier",
"parentId": "cmisbzwxg00yjzfdd8stt6zqd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lbprk6i8qcjpfienmwhvkier",
"inchikey": "RKIDDEGICSMIJA-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(Cl)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzwxg00yfzfdd3gmgcggt",
"routeId": "cmisbzwxf00yczfddfejhg25c",
"moleculeId": "rb2kjm0kt6u31ay0wb8k3psk",
"parentId": "cmisbzwxf00ydzfdd691p8hf7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rb2kjm0kt6u31ay0wb8k3psk",
"inchikey": "ATDGTVJJHBUTRL-UHFFFAOYSA-N",
"smiles": "N#CBr"
},
"children": []
}
]
}
}