Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cn2)CC3)cn1
InChiKey
COHPLRFPNJNJIX-GOSISDBHSA-N
Route Content Hash
846d514b4416de57088ce30d7ee929f03afbdfe5409ce7ee5d82c8e866909ded
Route Signature
e59a7e1e87fc696b28de16806ebe2bcec4bff2f919085829e9216047a0eb2980
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": "cmisc07zw01pv5idd52fu6rso",
"signature": "e59a7e1e87fc696b28de16806ebe2bcec4bff2f919085829e9216047a0eb2980",
"contentHash": "846d514b4416de57088ce30d7ee929f03afbdfe5409ce7ee5d82c8e866909ded",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07zw01pu5iddm01mk6qt",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03050",
"moleculeId": "ro6fj2x9lilu28qrhoiihlhp",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ro6fj2x9lilu28qrhoiihlhp",
"inchikey": "COHPLRFPNJNJIX-GOSISDBHSA-N",
"smiles": "COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cn2)CC3)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07zw01pw5idd125gor41",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "ro6fj2x9lilu28qrhoiihlhp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110009432A1;0510;1000115\",\"rsmi\":\"Cl[c:11]1[n:12][cH:13][n:14][c:15]2[c:16]1[CH2:17][N:18]([c:19]1[n:20][cH:21][c:22]([CH3:23])[cH:24][cH:25]1)[CH2:26][CH2:27]2.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@@H:7]([CH2:8][OH:9])[NH2:10])[cH:28][n:29]1>CC#N.CCN(C(C)C)C(C)C>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@@H:7]([CH2:8][OH:9])[NH:10][c:11]2[n:12][cH:13][n:14][c:15]3[c:16]2[CH2:17][N:18]([c:19]2[n:20][cH:21][c:22]([CH3:23])[cH:24][cH:25]2)[CH2:26][CH2:27]3)[cH:28][n:29]1\"}",
"molecule": {
"id": "ro6fj2x9lilu28qrhoiihlhp",
"inchikey": "COHPLRFPNJNJIX-GOSISDBHSA-N",
"smiles": "COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(C)cn2)CC3)cn1"
},
"children": [
{
"id": "cmisc07zx01px5idddmiz258p",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "lwrl4qdahi0orq3kxrdeh1ap",
"parentId": "cmisc07zw01pw5idd125gor41",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110009432A1;0411;1000086\",\"rsmi\":\"[N-]=[N+]=[N:8][C@@H:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[n:12][cH:11]1)[CH2:9][OH:10]>CCOC(C)=O.[Pd]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@H:7]([NH2:8])[CH2:9][OH:10])[cH:11][n:12]1\"}",
"molecule": {
"id": "lwrl4qdahi0orq3kxrdeh1ap",
"inchikey": "SJUXJJWKCNDGED-SSDOTTSWSA-N",
"smiles": "COc1ccc([C@H](N)CO)cn1"
},
"children": [
{
"id": "cmisc07zx01pz5iddj52qhvqm",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "ss0d3vbr25qzoznlclfqzzf3",
"parentId": "cmisc07zx01px5idddmiz258p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ss0d3vbr25qzoznlclfqzzf3",
"inchikey": "ATNIIJUAAJVSTB-SSDOTTSWSA-N",
"smiles": "COc1ccc([C@@H](CO)N=[N+]=[N-])cn1"
},
"children": []
}
]
},
{
"id": "cmisc07zx01py5iddwe3lm7qr",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "appc0r29vpf1ql0qwg8ola72",
"parentId": "cmisc07zw01pw5idd125gor41",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110009432A1;0369;1000074\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].O=[c:12]1[c:10]2[c:9]([n:16][cH:15][nH:14]1)[CH2:8][CH2:7][N:6]([c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:18][cH:17]1)[CH2:11]2>CN(C)c1ccccc1.ClCCCl.ClCCl.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][c:9]3[c:10]([c:12]([Cl:13])[n:14][cH:15][n:16]3)[CH2:11]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "appc0r29vpf1ql0qwg8ola72",
"inchikey": "LRJANZYRGCLJOT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N2CCc3ncnc(Cl)c3C2)nc1"
},
"children": [
{
"id": "cmisc07zx01q05iddz7gck0q7",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "h1ey1zsregxvm1zt9t3qsh9d",
"parentId": "cmisc07zx01py5iddwe3lm7qr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110009432A1;0366;1000073\",\"rsmi\":\"Cl[c:5]1[n:4][cH:3][c:2]([CH3:1])[cH:18][cH:17]1.[NH:6]1[CH2:7][CH2:8][c:9]2[c:10]([c:12](=[O:13])[nH:14][cH:15][n:16]2)[CH2:11]1>C1COCCO1.CC(=O)N(C)C.CC(C)O.CCN(C(C)C)C(C)C.ClC(Cl)Cl>[CH3:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][c:9]3[c:10]([c:12](=[O:13])[nH:14][cH:15][n:16]3)[CH2:11]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "h1ey1zsregxvm1zt9t3qsh9d",
"inchikey": "VWSPMHNPEFIUMD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N2CCc3nc[nH]c(=O)c3C2)nc1"
},
"children": [
{
"id": "cmisc07zx01q25idd6yh7j1cb",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "lrslbdx8tmk19ofhj0smpidc",
"parentId": "cmisc07zx01q05iddz7gck0q7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lrslbdx8tmk19ofhj0smpidc",
"inchikey": "VXLYOURCUVQYLN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)nc1"
},
"children": []
},
{
"id": "cmisc07zx01q35idd6jt8peny",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "rvv8y61kqkgc2nvxgaqc7i54",
"parentId": "cmisc07zx01q05iddz7gck0q7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110009432A1;0364;1000072\",\"rsmi\":\"c1ccc(C[N:9]2[CH2:8][c:7]3[c:2](=[O:1])[nH:3][cH:4][n:5][c:6]3[CH2:11][CH2:10]2)cc1>CCN(CC)CC.CO.O=CO.O.O.[Pd+2]>[O:1]=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[CH2:8][NH:9][CH2:10][CH2:11]2\"}",
"molecule": {
"id": "rvv8y61kqkgc2nvxgaqc7i54",
"inchikey": "XYYZKOFIMYHHAG-UHFFFAOYSA-N",
"smiles": "O=c1[nH]cnc2c1CNCC2"
},
"children": [
{
"id": "cmisc07zx01q45idd1sw518q0",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "cc4ieqdbyxwtb50qhtziup3k",
"parentId": "cmisc07zx01q35idd6jt8peny",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cc4ieqdbyxwtb50qhtziup3k",
"inchikey": "PVNGDFHKRAIVTC-UHFFFAOYSA-N",
"smiles": "O=c1nc[nH]c2c1CN(Cc1ccccc1)CC2"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07zx01q15idd84m49kyn",
"routeId": "cmisc07zw01pv5idd52fu6rso",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07zx01py5iddwe3lm7qr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}