Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1)OCC
InChiKey
RFMVALBUVDXPSS-UHFFFAOYSA-N
Route Signature
1adab8a0fb468e51f11838207dfd9202bae29c3a761745109894cbe1ba82c8ff
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1k00l17qddt8baj47n",
"signature": "1adab8a0fb468e51f11838207dfd9202bae29c3a761745109894cbe1ba82c8ff",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1k00l07qddhyg0ru95",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09992",
"moleculeId": "ytk9o8ji7wuyta7uanh1atpn",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ytk9o8ji7wuyta7uanh1atpn",
"inchikey": "RFMVALBUVDXPSS-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1l00l27qdd00ddff79",
"routeId": "cmisc0a1k00l17qddt8baj47n",
"moleculeId": "ytk9o8ji7wuyta7uanh1atpn",
"parentId": null,
"reactionStepId": "rrhbnktfzyh16ulirx95v0cp",
"isLeaf": false,
"molecule": {
"id": "ytk9o8ji7wuyta7uanh1atpn",
"inchikey": "RFMVALBUVDXPSS-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1)OCC"
},
"reactionStep": {
"id": "rrhbnktfzyh16ulirx95v0cp",
"reactionHash": "1f56e7d3b4fca3b4c594afa621535ca930022ba6483a030e25e1f63d62e09e30",
"template": null,
"metadata": "{\"ID\":\"US20160031877A1;0282;1831288\",\"rsmi\":\"O[C:7]([CH2:6][P:4]([O:3][CH2:2][CH3:1])(=[O:5])[O:29][CH2:30][CH3:31])=[O:8].[NH2:9][c:10]1[cH:11][c:12]2[c:13]([cH:14][n:15]1)[n:16][cH:17][n:18][c:19]2[NH:20][c:21]1[cH:22][c:23]([Cl:24])[c:25]([Br:26])[cH:27][cH:28]1>C1CCOC1.CC(=O)N(C)C.CO.ClCCl.O.O=C(n1ccnc1)n1ccnc1>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][C:7](=[O:8])[NH:9][c:10]1[cH:11][c:12]2[c:13]([cH:14][n:15]1)[n:16][cH:17][n:18][c:19]2[NH:20][c:21]1[cH:22][c:23]([Cl:24])[c:25]([Br:26])[cH:27][cH:28]1)[O:29][CH2:30][CH3:31]\"}"
},
"children": [
{
"id": "cmisc0a1l00l37qdd3smffkip",
"routeId": "cmisc0a1k00l17qddt8baj47n",
"moleculeId": "k7h3w3z9dpnsp1b30qwgrpw2",
"parentId": "cmisc0a1l00l27qdd00ddff79",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "k7h3w3z9dpnsp1b30qwgrpw2",
"inchikey": "DVQMPWOLBFKUMM-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(CC(=O)O)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a1l00l47qddzwf5aqh6",
"routeId": "cmisc0a1k00l17qddt8baj47n",
"moleculeId": "gnh5c98q7d3gje5rpfw600uy",
"parentId": "cmisc0a1l00l27qdd00ddff79",
"reactionStepId": "aqok5kt6l95efn897xlju90a",
"isLeaf": false,
"molecule": {
"id": "gnh5c98q7d3gje5rpfw600uy",
"inchikey": "ISNQGBDQNAVVOS-UHFFFAOYSA-N",
"smiles": "Nc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1"
},
"reactionStep": {
"id": "aqok5kt6l95efn897xlju90a",
"reactionHash": "4fefe0d60ffffaf61821b1dee6e4f83ebcc0383b28012d307ea68d1f03ab587d",
"template": null,
"metadata": "{\"ID\":\"US20160031877A1;0281;1831287\",\"rsmi\":\"COc1ccc(C[NH:1][c:2]2[cH:3][c:4]3[c:5]([cH:6][n:7]2)[n:8][cH:9][n:10][c:11]3[NH:12][c:13]2[cH:14][c:15]([Cl:16])[c:17]([Br:18])[cH:19][cH:20]2)cc1>COc1ccccc1.ClCCl.O=C(O)C(F)(F)F>[NH2:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][n:7]1)[n:8][cH:9][n:10][c:11]2[NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([Br:18])[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc0a1l00l57qddg1b407t0",
"routeId": "cmisc0a1k00l17qddt8baj47n",
"moleculeId": "kla2429tfmjrad3bj500vmov",
"parentId": "cmisc0a1l00l47qddzwf5aqh6",
"reactionStepId": "eybu9ge6ia0aovmd07v9rhsm",
"isLeaf": false,
"molecule": {
"id": "kla2429tfmjrad3bj500vmov",
"inchikey": "GMMMIWATOPNLFM-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cn2)cc1"
},
"reactionStep": {
"id": "eybu9ge6ia0aovmd07v9rhsm",
"reactionHash": "883d23a625a5dd65d7bceb4dea16c44f65284748577e2e1f809c996f39bfe4b7",
"template": null,
"metadata": "{\"ID\":\"US20160031877A1;0280;1831286\",\"rsmi\":\"F[c:9]1[cH:10][c:11]2[c:12]([cH:13][n:14]1)[n:15][cH:16][n:17][c:18]2[NH:19][c:20]1[cH:21][c:22]([Cl:23])[c:24]([Br:25])[cH:26][cH:27]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH2:8])[cH:28][cH:29]1>CS(C)=O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH:8][c:9]2[cH:10][c:11]3[c:12]([cH:13][n:14]2)[n:15][cH:16][n:17][c:18]3[NH:19][c:20]2[cH:21][c:22]([Cl:23])[c:24]([Br:25])[cH:26][cH:27]2)[cH:28][cH:29]1\"}"
},
"children": [
{
"id": "cmisc0a1l00l67qdd6ns04yc8",
"routeId": "cmisc0a1k00l17qddt8baj47n",
"moleculeId": "x8wn5vw4z1ok0nleaiux2hrt",
"parentId": "cmisc0a1l00l57qddg1b407t0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x8wn5vw4z1ok0nleaiux2hrt",
"inchikey": "IDPURXSQCKYKIJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a1l00l77qddpbqhwt9b",
"routeId": "cmisc0a1k00l17qddt8baj47n",
"moleculeId": "de503liy9h5c1oo9z83wpm20",
"parentId": "cmisc0a1l00l57qddg1b407t0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "de503liy9h5c1oo9z83wpm20",
"inchikey": "PQZLFFGPEXFTEM-UHFFFAOYSA-N",
"smiles": "Fc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}