Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1Nc1ccccc1Cl
InChiKey
DJXHGFAMDATAKX-UHFFFAOYSA-N
Route Signature
dcb09519cc6d17b70ab1982b540e6ab210029ee3dae56614af94c102e081bc98
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00nu03xc19ddg3ixoii3",
"signature": "dcb09519cc6d17b70ab1982b540e6ab210029ee3dae56614af94c102e081bc98",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dbq02pna8ddt181iob5",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00171",
"moleculeId": "xcc586qwby9959bhxj5trbxy",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xcc586qwby9959bhxj5trbxy",
"inchikey": "DJXHGFAMDATAKX-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1Nc1ccccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00nv03xd19ddo1ts8pjg",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "xcc586qwby9959bhxj5trbxy",
"parentId": null,
"reactionStepId": "nitr1lshz7qyhv70mykx7qor",
"isLeaf": false,
"molecule": {
"id": "xcc586qwby9959bhxj5trbxy",
"inchikey": "DJXHGFAMDATAKX-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1Nc1ccccc1Cl"
},
"reactionStep": {
"id": "nitr1lshz7qyhv70mykx7qor",
"reactionHash": "d63592ca6f46acc8c9c597a3447be58cb483133a010633cbb044bdeaaa7d07ff",
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0236;253457\",\"rsmi\":\"Br[c:5]1[c:6]([Cl:7])[cH:8][cH:9][cH:10][cH:11]1.[CH3:1][c:2]1[c:3]([NH2:4])[cH:12][c:13]2[c:14]([cH:15]1)[c:16](-[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[n:23][n:24]2[C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31]>C1CCOC1.CC(=O)O.CC(=O)O.ClCCl.O.O=C(O)O.[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][c:2]1[c:3]([NH:4][c:5]2[c:6]([Cl:7])[cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]2[c:14]([cH:15]1)[c:16](-[c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[n:23][n:24]2[C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31]\"}"
},
"children": [
{
"id": "cmisc00nv03xe19ddlqh5lh87",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "g0g5n9e2qj45c8jddm2ch9j2",
"parentId": "cmisc00nv03xd19ddo1ts8pjg",
"reactionStepId": "nu1lde7vxevpg315e40qp4ux",
"isLeaf": false,
"molecule": {
"id": "g0g5n9e2qj45c8jddm2ch9j2",
"inchikey": "OILKDUFNFXLKHX-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1N"
},
"reactionStep": {
"id": "nu1lde7vxevpg315e40qp4ux",
"reactionHash": "3d71b1bd9f49b8848a1b2a692ac405aaaa4e8a19a4c2fdcfe9c444a786e34351",
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0235;253456\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[cH:8][c:7]2[c:6]([cH:5]1)[n:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[n:16][c:9]2-[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>C1CCOC1.CCO.CCOC(C)=O.O=[Pt]=O>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]2[c:7]([cH:8]1)[c:9](-[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[n:16][n:17]2[C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24]\"}"
},
"children": [
{
"id": "cmisc00nv03xg19ddj6oagien",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "n2918s2r2tn7f18mzey3lcca",
"parentId": "cmisc00nv03xe19ddlqh5lh87",
"reactionStepId": "et2dhb9tit20pws08ejxqtqt",
"isLeaf": false,
"molecule": {
"id": "n2918s2r2tn7f18mzey3lcca",
"inchikey": "UEJZYGJZIQMAAH-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(-c3ccccc3)nn(C(=O)OC(C)(C)C)c2cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "et2dhb9tit20pws08ejxqtqt",
"reactionHash": "cd6c7fe85bace8876a4b3c1819d91ef72274fd40edfbd306319df1b72e2f452c",
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0232;253455\",\"rsmi\":\"I[c:11]1[c:9]2[c:8]([cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[cH:10]2)[n:19]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[n:18]1.OB(O)[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CCO.Cc1ccccc1.ClCCl.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]2[c:9]([cH:10]1)[c:11](-[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[n:18][n:19]2[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}"
},
"children": [
{
"id": "cmisc00nw03xh19dd6jimv4zk",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "ktbcpgapo2f7mtf03yt0k5i8",
"parentId": "cmisc00nv03xg19ddj6oagien",
"reactionStepId": "krefw5j0qz6w30eyvr76i0n7",
"isLeaf": false,
"molecule": {
"id": "ktbcpgapo2f7mtf03yt0k5i8",
"inchikey": "ALAGFZBVEDAFIO-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(I)nn(C(=O)OC(C)(C)C)c2cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "krefw5j0qz6w30eyvr76i0n7",
"reactionHash": "0e89708ca5de21c6438c77676df2797c3762f7c4838122a71bde89dde62357ca",
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0231;253454\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21].[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]2[c:9]([cH:10]1)[c:11]([I:12])[n:13][nH:14]2>CC#N.CCN(CC)CC.CN(C)c1ccncc1.CO.ClCCl.O>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]2[c:9]([cH:10]1)[c:11]([I:12])[n:13][n:14]2[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21]\"}"
},
"children": [
{
"id": "cmisc00nw03xj19dd9wra7w2p",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc00nw03xh19dd6jimv4zk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00nw03xk19ddlwsn2luu",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "kds7hupxz6zu3h5cmdfkw3tx",
"parentId": "cmisc00nw03xh19dd6jimv4zk",
"reactionStepId": "x9zb31byd15rmsxdxr9uotj0",
"isLeaf": false,
"molecule": {
"id": "kds7hupxz6zu3h5cmdfkw3tx",
"inchikey": "YXDWZCAMTKGVSY-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(I)n[nH]c2cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "x9zb31byd15rmsxdxr9uotj0",
"reactionHash": "17b53d27d4d441e64ac0b3251a81a62e0b6a3a8b993af3ea5c6d0e05d670edff",
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0230;253453\",\"rsmi\":\"I[I:12].[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]2[nH:9][n:10][cH:11][c:13]2[cH:14]1>CN(C)C=O.O=S(O)O.[K+].[Na+].O>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]2[nH:9][n:10][c:11]([I:12])[c:13]2[cH:14]1\"}"
},
"children": [
{
"id": "cmisc00nw03xl19ddexgjxnoi",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "ibhtaa4jxmg2ebk6hi55zrkr",
"parentId": "cmisc00nw03xk19ddlwsn2luu",
"reactionStepId": "us5toagcu6xk5m73ok8jiaks",
"isLeaf": false,
"molecule": {
"id": "ibhtaa4jxmg2ebk6hi55zrkr",
"inchikey": "AZWAXIMNWVYSMP-UHFFFAOYSA-N",
"smiles": "Cc1cc2c[nH]nc2cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "us5toagcu6xk5m73ok8jiaks",
"reactionHash": "83a93b16641feb66bf68569200fa5abf9e9ade8ea20571038202d0c967c3083a",
"template": null,
"metadata": "{\"ID\":\"US20050113370A1;0229;253452\",\"rsmi\":\"O=[N:10]O.[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]([NH2:9])[c:12]([CH3:11])[cH:13]1>CC(=O)O.O.[Na+]>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][c:8]2[nH:9][n:10][cH:11][c:12]2[cH:13]1\"}"
},
"children": [
{
"id": "cmisc00nw03xn19ddf0af15cs",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "rcg5wqv51dswmbx0cctehf0v",
"parentId": "cmisc00nw03xl19ddexgjxnoi",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rcg5wqv51dswmbx0cctehf0v",
"inchikey": "DUIOVGPUAJSYCD-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c([N+](=O)[O-])cc1N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00nw03xo19ddz3wqapn8",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisc00nw03xl19ddexgjxnoi",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00nw03xm19dd44q535lh",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc00nw03xk19ddlwsn2luu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00nw03xi19ddw2etwxow",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisc00nv03xg19ddj6oagien",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wyu0ac67w7zr1yrh8gd7rvdj",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00nv03xf19ddy5lq7cp1",
"routeId": "cmisc00nu03xc19ddg3ixoii3",
"moleculeId": "vld3qv3bvcyxsb5q6x01v9vt",
"parentId": "cmisc00nv03xd19ddo1ts8pjg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vld3qv3bvcyxsb5q6x01v9vt",
"inchikey": "QBELEDRHMPMKHP-UHFFFAOYSA-N",
"smiles": "Clc1ccccc1Br"
},
"reactionStep": null,
"children": []
}
]
}
}