Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChiKey
TZNKIGIHGJZECV-UHFFFAOYSA-N
Route Content Hash
53d25bcc6d919edecb00181d3e3eac9a3dc5d529c48a0fdf2aa75eeb4d8a0c28
Route Signature
3438fd3d8ad984a86150fe203d036cca94db6a194179ccd898eda7e5bb4d7b5c
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00cs02oh19ddwqgh1oa0",
"signature": "3438fd3d8ad984a86150fe203d036cca94db6a194179ccd898eda7e5bb4d7b5c",
"contentHash": "53d25bcc6d919edecb00181d3e3eac9a3dc5d529c48a0fdf2aa75eeb4d8a0c28",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4a01pja8ddj7ytmqzv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04606",
"moleculeId": "lywn1v7fgdkfp158um5ow9rw",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lywn1v7fgdkfp158um5ow9rw",
"inchikey": "TZNKIGIHGJZECV-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ct02oi19ddxju0nw66",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "lywn1v7fgdkfp158um5ow9rw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028492A1;0390;1010235\",\"rsmi\":\"Cl[S:3]([CH2:2][CH3:1])(=[O:4])=[O:5].[NH:6]1[CH2:7][CH2:8][CH:9]([NH:10][c:11]2[n:12][cH:13][c:14]([Cl:15])[c:16](-[c:17]3[n:18][c:19]([NH:20][CH2:21][c:22]4[cH:23][c:24]([F:25])[cH:26][cH:27][cH:28]4)[cH:29][cH:30][cH:31]3)[cH:32]2)[CH2:33][CH2:34]1>CS(C)=O.ClCCl>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([NH:10][c:11]2[n:12][cH:13][c:14]([Cl:15])[c:16](-[c:17]3[n:18][c:19]([NH:20][CH2:21][c:22]4[cH:23][c:24]([F:25])[cH:26][cH:27][cH:28]4)[cH:29][cH:30][cH:31]3)[cH:32]2)[CH2:33][CH2:34]1\"}",
"molecule": {
"id": "lywn1v7fgdkfp158um5ow9rw",
"inchikey": "TZNKIGIHGJZECV-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1"
},
"children": [
{
"id": "cmisc00ct02oj19ddv6wp9fgg",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "e7xiq3lfcsjznlvbpn8wj4m7",
"parentId": "cmisc00ct02oi19ddxju0nw66",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e7xiq3lfcsjznlvbpn8wj4m7",
"inchikey": "FRYHCSODNHYDPU-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc00ct02ok19dda691bv3s",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "f419ovc5awhu1v59kzdfefam",
"parentId": "cmisc00ct02oi19ddxju0nw66",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028492A1;0388;1010234\",\"rsmi\":\"CC(C)(C)OC(=O)[N:21]1[CH2:20][CH2:19][CH:18]([NH:17][c:16]2[cH:15][c:14](-[c:13]3[cH:12][cH:11][cH:10][c:9]([NH:8][CH2:7][c:6]4[cH:5][cH:4][cH:3][c:2]([F:1])[cH:29]4)[n:28]3)[c:26]([Cl:27])[cH:25][n:24]2)[CH2:23][CH2:22]1>C1COCCO1.Cl>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH2:7][NH:8][c:9]2[cH:10][cH:11][cH:12][c:13](-[c:14]3[cH:15][c:16]([NH:17][CH:18]4[CH2:19][CH2:20][NH:21][CH2:22][CH2:23]4)[n:24][cH:25][c:26]3[Cl:27])[n:28]2)[cH:29]1\"}",
"molecule": {
"id": "f419ovc5awhu1v59kzdfefam",
"inchikey": "PXPAHPCLBJKTEW-UHFFFAOYSA-N",
"smiles": "Fc1cccc(CNc2cccc(-c3cc(NC4CCNCC4)ncc3Cl)n2)c1"
},
"children": [
{
"id": "cmisc00ct02ol19dda3kkev7l",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "kzsufwcw7k4y46beeyep0hqw",
"parentId": "cmisc00ct02ok19dda691bv3s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028492A1;0387;1010233\",\"rsmi\":\"F[c:21]1[n:20][c:19](-[c:18]2[c:16]([Cl:17])[cH:15][n:14][c:13]([NH:12][CH:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:36][CH2:35]3)[cH:34]2)[cH:33][cH:32][cH:31]1.[NH2:22][CH2:23][c:24]1[cH:25][c:26]([F:27])[cH:28][cH:29][cH:30]1>CS(C)=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH:12][c:13]2[n:14][cH:15][c:16]([Cl:17])[c:18](-[c:19]3[n:20][c:21]([NH:22][CH2:23][c:24]4[cH:25][c:26]([F:27])[cH:28][cH:29][cH:30]4)[cH:31][cH:32][cH:33]3)[cH:34]2)[CH2:35][CH2:36]1\"}",
"molecule": {
"id": "kzsufwcw7k4y46beeyep0hqw",
"inchikey": "CPOOLWPLIIVVQF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1"
},
"children": [
{
"id": "cmisc00ct02om19ddlghxabj7",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "t9vxdcdck9a6davuhzm6eyle",
"parentId": "cmisc00ct02ol19dda3kkev7l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028492A1;0386;1010232\",\"rsmi\":\"CC1(C)OB([c:19]2[n:20][c:21]([F:22])[cH:23][cH:24][cH:25]2)OC1(C)C.I[c:18]1[c:16]([Cl:17])[cH:15][n:14][c:13]([NH:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:28][CH2:27]2)[cH:26]1>CCOC(C)=O.COCCOC.ClCCl.Cl[Pd]Cl.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH:12][c:13]2[n:14][cH:15][c:16]([Cl:17])[c:18](-[c:19]3[n:20][c:21]([F:22])[cH:23][cH:24][cH:25]3)[cH:26]2)[CH2:27][CH2:28]1\"}",
"molecule": {
"id": "t9vxdcdck9a6davuhzm6eyle",
"inchikey": "GWJRDBLDTUHBEB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(F)n3)c(Cl)cn2)CC1"
},
"children": [
{
"id": "cmisc00ct02oo19dd404k53fx",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "qcxy65tmj60l9orz2wh15kxw",
"parentId": "cmisc00ct02om19ddlghxabj7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028492A1;0385;1010231\",\"rsmi\":\"F[c:13]1[n:14][cH:15][c:16]([Cl:17])[c:18]([I:19])[cH:20]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH2:12])[CH2:21][CH2:22]1>CCOC(C)=O.CS(C)=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH:12][c:13]2[n:14][cH:15][c:16]([Cl:17])[c:18]([I:19])[cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "qcxy65tmj60l9orz2wh15kxw",
"inchikey": "WVDAIQRWMQQRPG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Nc2cc(I)c(Cl)cn2)CC1"
},
"children": [
{
"id": "cmisc00cu02oq19ddsw66szoj",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "ca8al1ujhb03v5c895le91dn",
"parentId": "cmisc00ct02oo19dd404k53fx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ca8al1ujhb03v5c895le91dn",
"inchikey": "LZRDHSFPLUWYAX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(N)CC1"
},
"children": []
},
{
"id": "cmisc00cu02or19ddyw9hqi59",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "psqi0cchaj6fobu9epsb4w3f",
"parentId": "cmisc00ct02oo19dd404k53fx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "psqi0cchaj6fobu9epsb4w3f",
"inchikey": "MAQBAWYSDZIKIC-UHFFFAOYSA-N",
"smiles": "Fc1cc(I)c(Cl)cn1"
},
"children": []
}
]
},
{
"id": "cmisc00cu02op19dd16unwk8a",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "ro2a05p0dwxs580d29fj60hb",
"parentId": "cmisc00ct02om19ddlghxabj7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ro2a05p0dwxs580d29fj60hb",
"inchikey": "WGPVNHXZZUGSMO-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cccc(F)n2)OC1(C)C"
},
"children": []
}
]
},
{
"id": "cmisc00ct02on19ddtjkr86eq",
"routeId": "cmisc00cs02oh19ddwqgh1oa0",
"moleculeId": "bhvzdu2qtbl9a5g46ihw4clq",
"parentId": "cmisc00ct02ol19dda3kkev7l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bhvzdu2qtbl9a5g46ihw4clq",
"inchikey": "QVSVMNXRLWSNGS-UHFFFAOYSA-N",
"smiles": "NCc1cccc(F)c1"
},
"children": []
}
]
}
]
}
]
}
}