Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1
InChiKey
DFYVDBLGPYTIAT-UHFFFAOYSA-N
Route Content Hash
61c7fdb34cd5fa271c9af62c79d81d7158c85def56f03979504f0979233a1da0
Route Signature
07c16d59fe84963f9d671d80023595f591e46ad4db6ad31b73a28b695257ab41
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": "cmisbzwvr00rozfdd152ir5zo",
"signature": "07c16d59fe84963f9d671d80023595f591e46ad4db6ad31b73a28b695257ab41",
"contentHash": "61c7fdb34cd5fa271c9af62c79d81d7158c85def56f03979504f0979233a1da0",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fv700z9boddup75ifzd",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00300",
"moleculeId": "tr5jevp94f026rgy9xtsohg2",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "tr5jevp94f026rgy9xtsohg2",
"inchikey": "DFYVDBLGPYTIAT-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwvr00rpzfddwbtaw652",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "tr5jevp94f026rgy9xtsohg2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016951A1;0608;1824155\",\"rsmi\":\"Br[c:8]1[c:7]2[n:6][c:5]([C:3]([NH:2][CH3:1])=[O:4])[cH:26][cH:25][c:24]2[cH:23][n:22][cH:21]1.CC1(C)OB([c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[N:15]([CH3:16])[S:17](=[O:18])(=[O:19])[CH2:20]3)OC1(C)C>CC#N.O=C(O)O.[Na+].[Na+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][c:7]2[c:8](-[c:9]3[cH:10][c:11]4[c:12]([cH:13][cH:14]3)[N:15]([CH3:16])[S:17](=[O:18])(=[O:19])[CH2:20]4)[cH:21][n:22][cH:23][c:24]2[cH:25][cH:26]1\"}",
"molecule": {
"id": "tr5jevp94f026rgy9xtsohg2",
"inchikey": "DFYVDBLGPYTIAT-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2cncc(-c3ccc4c(c3)CS(=O)(=O)N4C)c2n1"
},
"children": [
{
"id": "cmisbzwvr00rqzfddm2df077g",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "w5p1rv0lu26vwch994ahq0po",
"parentId": "cmisbzwvr00rpzfddwbtaw652",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016951A1;0250;1824017\",\"rsmi\":\"Br[c:6]1[cH:5][c:4]2[c:3]([cH:17][cH:16]1)[N:2]([CH3:1])[S:19](=[O:20])(=[O:21])[CH2:18]2.CC1(C)OB([B:7]2[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]2)OC1(C)C>CC(=O)O.COCCOC.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][N:2]1[c:3]2[c:4]([cH:5][c:6]([B:7]3[O:8][C:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[O:15]3)[cH:16][cH:17]2)[CH2:18][S:19]1(=[O:20])=[O:21]\"}",
"molecule": {
"id": "w5p1rv0lu26vwch994ahq0po",
"inchikey": "HMMFZHLFAOCKQC-UHFFFAOYSA-N",
"smiles": "CN1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CS1(=O)=O"
},
"children": [
{
"id": "cmisbzwvs00rszfddhpbaf871",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwvr00rqzfddm2df077g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwvs00rtzfddahv6m4is",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "kh2v6ivhd0bdxt45iilk8dj7",
"parentId": "cmisbzwvr00rqzfddm2df077g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016951A1;0249;1824016\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[CH3:1][N:2]1[c:3]2[c:4]([cH:5][cH:6][cH:8][cH:9]2)[CH2:10][S:11]1(=[O:12])=[O:13]>CN(C)C=O.O>[CH3:1][N:2]1[c:3]2[c:4]([cH:5][c:6]([Br:7])[cH:8][cH:9]2)[CH2:10][S:11]1(=[O:12])=[O:13]\"}",
"molecule": {
"id": "kh2v6ivhd0bdxt45iilk8dj7",
"inchikey": "ISRBBEYZNYCVDE-UHFFFAOYSA-N",
"smiles": "CN1c2ccc(Br)cc2CS1(=O)=O"
},
"children": [
{
"id": "cmisbzwvs00rwzfdd8k431u3c",
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"parentId": "cmisbzwvs00rtzfddahv6m4is",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016951A1;0248;1824015\",\"rsmi\":\"I[CH3:1].[NH:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[CH2:9][S:10]1(=[O:11])=[O:12]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[CH2:9][S:10]1(=[O:11])=[O:12]\"}",
"molecule": {
"id": "jr5ov321fiiz9k3jpmazv7o0",
"inchikey": "YRSIGGJLDCPKJN-UHFFFAOYSA-N",
"smiles": "CN1c2ccccc2CS1(=O)=O"
},
"children": [
{
"id": "cmisbzwvt00ryzfdd8g363qyh",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzwvs00rwzfdd8k431u3c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzwvt00rzzfdd5q1twua1",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "d5pz5hhd8z7asfzb7mpv5bh9",
"parentId": "cmisbzwvs00rwzfdd8k431u3c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d5pz5hhd8z7asfzb7mpv5bh9",
"inchikey": "OJWMDOIYUCEXNF-UHFFFAOYSA-N",
"smiles": "O=S1(=O)Cc2ccccc2N1"
},
"children": []
}
]
},
{
"id": "cmisbzwvs00rxzfdde753xlok",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzwvs00rtzfddahv6m4is",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwvs00rrzfdd6stz2g0j",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "l8yrnntuav2p8cz0qypz1l4c",
"parentId": "cmisbzwvr00rpzfddwbtaw652",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016951A1;0606;1824154\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[n:6][c:7]2[c:8]([Br:9])[cH:10][n:11][cH:12][c:13]2[cH:14][cH:15]1.[CH3:1][NH2:2]>O=S(Cl)Cl>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][c:7]2[c:8]([Br:9])[cH:10][n:11][cH:12][c:13]2[cH:14][cH:15]1\"}",
"molecule": {
"id": "l8yrnntuav2p8cz0qypz1l4c",
"inchikey": "CXXAZTBJANEUQL-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2cncc(Br)c2n1"
},
"children": [
{
"id": "cmisbzwvs00ruzfdd9rejyk0z",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
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},
{
"id": "cmisbzwvs00rvzfdd2cqrchn2",
"routeId": "cmisbzwvr00rozfdd152ir5zo",
"moleculeId": "w9a4mikfvzfi57hlz2efumnm",
"parentId": "cmisbzwvs00rrzfdd6stz2g0j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ISJKXVUODLFGIU-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2cncc(Br)c2n1"
},
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}
]
}
]
}
}