Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChiKey
AGGGWZCOULSEER-ATNAJCNCSA-N
Route Signature
0c7d376ca5222fc08e43f6f2c731cc3c4a1ac903b1319c617239299cd40ad680
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07sj00y45iddsweku88w",
"signature": "0c7d376ca5222fc08e43f6f2c731cc3c4a1ac903b1319c617239299cd40ad680",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07sj00y35iddd8d1acp0",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04550",
"moleculeId": "x0prc36d1fezjrikahhm3atk",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "x0prc36d1fezjrikahhm3atk",
"inchikey": "AGGGWZCOULSEER-ATNAJCNCSA-N",
"smiles": "CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07sk00y55iddowmo5kkk",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "x0prc36d1fezjrikahhm3atk",
"parentId": null,
"reactionStepId": "j649u4cwnnw8no1pgd5vgkfz",
"isLeaf": false,
"molecule": {
"id": "x0prc36d1fezjrikahhm3atk",
"inchikey": "AGGGWZCOULSEER-ATNAJCNCSA-N",
"smiles": "CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C"
},
"reactionStep": {
"id": "j649u4cwnnw8no1pgd5vgkfz",
"reactionHash": "a5a7170b58f06519b2b1e88f0a90fab0755d5a64952d53672dd94220bc7192ef",
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0315;1518547\",\"rsmi\":\"F[c:5]1[n:6][c:7]([NH:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][n:14][cH:15]2)[c:16]2[n:17][cH:18][n:19]([CH:20]([CH3:21])[CH3:22])[c:23]2[n:24]1.[CH3:1][CH2:2][C@H:3]([NH2:4])[CH:25]([OH:26])[CH:27]([CH3:28])[CH3:29]>CCCCO.CCN(C(C)C)C(C)C.CS(C)=O>[CH3:1][CH2:2][C@H:3]([NH:4][c:5]1[n:6][c:7]([NH:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][n:14][cH:15]2)[c:16]2[n:17][cH:18][n:19]([CH:20]([CH3:21])[CH3:22])[c:23]2[n:24]1)[CH:25]([OH:26])[CH:27]([CH3:28])[CH3:29]\"}"
},
"children": [
{
"id": "cmisc07sk00y65iddtqkk14bf",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "ta2db9gfaoporskgmtgypwxv",
"parentId": "cmisc07sk00y55iddowmo5kkk",
"reactionStepId": "gmnslku0jtiq36aa58y6dt56",
"isLeaf": false,
"molecule": {
"id": "ta2db9gfaoporskgmtgypwxv",
"inchikey": "CBICPSJSXZLNAC-UHFFFAOYSA-N",
"smiles": "CC(C)n1cnc2c(NCc3cccnc3)nc(F)nc21"
},
"reactionStep": {
"id": "gmnslku0jtiq36aa58y6dt56",
"reactionHash": "831186148ca467db4ce00ed28eb982f9ab720b99a8e073250bb86bc53f55d889",
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0303;1518541\",\"rsmi\":\"Br[CH:2]([CH3:1])[CH3:3].[nH:4]1[cH:5][n:6][c:7]2[c:8]([NH:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][n:15][cH:16]3)[n:17][c:18]([F:19])[n:20][c:21]12>CC(=O)N(C)C.CO.ClC(Cl)Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[n:4]1[cH:5][n:6][c:7]2[c:8]([NH:9][CH2:10][c:11]3[cH:12][cH:13][cH:14][n:15][cH:16]3)[n:17][c:18]([F:19])[n:20][c:21]12\"}"
},
"children": [
{
"id": "cmisc07sk00y85iddvxr61ykj",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "b9wj9j326d7tm48y01istg5s",
"parentId": "cmisc07sk00y65iddtqkk14bf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b9wj9j326d7tm48y01istg5s",
"inchikey": "NAMYKGVDVNBCFQ-UHFFFAOYSA-N",
"smiles": "CC(C)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07sk00y95idd9rj0poe5",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "vgoltswmizun9dntsniimd9k",
"parentId": "cmisc07sk00y65iddtqkk14bf",
"reactionStepId": "fo6jdrnakz6zx0rjdgsj3g8s",
"isLeaf": false,
"molecule": {
"id": "vgoltswmizun9dntsniimd9k",
"inchikey": "YIDSLZLYPNKFDM-UHFFFAOYSA-N",
"smiles": "Fc1nc(NCc2cccnc2)c2nc[nH]c2n1"
},
"reactionStep": {
"id": "fo6jdrnakz6zx0rjdgsj3g8s",
"reactionHash": "ff95dd91e1c61ee12be160a577b35b66e7e1acc05b271b4a64b300c4e9c69195",
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0301;1518540\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([F:1])[n:18][c:17]2[c:13]1[nH:14][cH:15][n:16]2.[NH2:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][n:11][cH:12]1>CCCCO.CCN(C(C)C)C(C)C.CO.ClC(Cl)Cl>[F:1][c:2]1[n:3][c:4]([NH:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][n:11][cH:12]2)[c:13]2[n:14][cH:15][nH:16][c:17]2[n:18]1\"}"
},
"children": [
{
"id": "cmisc07sk00yb5iddsk95anar",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "rgtrq6h1w7fvu9l399h43rxo",
"parentId": "cmisc07sk00y95idd9rj0poe5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rgtrq6h1w7fvu9l399h43rxo",
"inchikey": "UNRIYCIDCQDGQE-UHFFFAOYSA-N",
"smiles": "Fc1nc(Cl)c2ncnc-2[nH]1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07sk00yc5iddtrtvhtnh",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "rk6h88h8mwtxxzfytbc9h5qn",
"parentId": "cmisc07sk00y95idd9rj0poe5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rk6h88h8mwtxxzfytbc9h5qn",
"inchikey": "HDOUGSFASVGDCS-UHFFFAOYSA-N",
"smiles": "NCc1cccnc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07sk00y75iddlc38yn18",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "i9tbpsb8fwvaf9p5h7hmnyh0",
"parentId": "cmisc07sk00y55iddowmo5kkk",
"reactionStepId": "higi5ru5qr6onaq8zjkz64kb",
"isLeaf": false,
"molecule": {
"id": "i9tbpsb8fwvaf9p5h7hmnyh0",
"inchikey": "KHRLRJPSKWLLPI-PKPIPKONSA-N",
"smiles": "CC[C@H](N)C(O)C(C)C"
},
"reactionStep": {
"id": "higi5ru5qr6onaq8zjkz64kb",
"reactionHash": "dafaeff1d64b2557814ad8b2f4167e84e802224c434d4649f0bdf31cf98e38bf",
"template": null,
"metadata": "{\"ID\":\"US08846696B2;0288;1518537\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[NH:4][C@@H:3]([CH2:2][CH3:1])[CH:5]([OH:6])[CH:7]([CH3:8])[CH3:9])cc1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][C@H:3]([NH2:4])[CH:5]([OH:6])[CH:7]([CH3:8])[CH3:9]\"}"
},
"children": [
{
"id": "cmisc07sk00ya5iddvzdu6ycs",
"routeId": "cmisc07sj00y45iddsweku88w",
"moleculeId": "bxp1ekl9vuv32qqgk9p6wljs",
"parentId": "cmisc07sk00y75iddlc38yn18",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bxp1ekl9vuv32qqgk9p6wljs",
"inchikey": "RZROWHATYIVXID-SKCDSABHSA-N",
"smiles": "CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C(C)C"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}