Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)c1cccc(-c2cn3nc(Nc4ccccc4C#N)nc3cn2)c1
InChiKey
JTIHIUUQTWIFRC-UHFFFAOYSA-N
Route Signature
0ae279643d54bd4fe12c23e96574e08baf25220f15c2a06e9da9113ee746ae2b
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aaa01g47qddmeqsoild",
"signature": "0ae279643d54bd4fe12c23e96574e08baf25220f15c2a06e9da9113ee746ae2b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aaa01g37qddrqtbz578",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07096",
"moleculeId": "ed48fmniyww25jgrbt3u8oau",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ed48fmniyww25jgrbt3u8oau",
"inchikey": "JTIHIUUQTWIFRC-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1cccc(-c2cn3nc(Nc4ccccc4C#N)nc3cn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aab01g57qdd6e6gzi95",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "ed48fmniyww25jgrbt3u8oau",
"parentId": null,
"reactionStepId": "x3kedixbfcmj1kp262rnf0k0",
"isLeaf": false,
"molecule": {
"id": "ed48fmniyww25jgrbt3u8oau",
"inchikey": "JTIHIUUQTWIFRC-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1cccc(-c2cn3nc(Nc4ccccc4C#N)nc3cn2)c1"
},
"reactionStep": {
"id": "x3kedixbfcmj1kp262rnf0k0",
"reactionHash": "cab0e37105c74d49dc81d5746d159b6ae2879425af25abf214c6dd714a29958a",
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0789;1909764\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][n:11]3[n:12][c:13]([NH:14][c:15]4[c:16]([C:17]#[N:18])[cH:19][cH:20][cH:21][cH:22]4)[n:23][c:24]3[cH:25][n:26]2)[cH:27][cH:28][cH:29]1.[CH3:1][CH2:2][NH2:3]>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[PH](F)(F)(F)(F)F.O>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][n:11]3[n:12][c:13]([NH:14][c:15]4[c:16]([C:17]#[N:18])[cH:19][cH:20][cH:21][cH:22]4)[n:23][c:24]3[cH:25][n:26]2)[cH:27][cH:28][cH:29]1\"}"
},
"children": [
{
"id": "cmisc0aab01g67qddlbjtm0n0",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc0aab01g57qdd6e6gzi95",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aab01g77qddu61y1phk",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "jk1czzllxy776hi2mjsosyxm",
"parentId": "cmisc0aab01g57qdd6e6gzi95",
"reactionStepId": "skfoiwui3qxn2t7oo7dxj5ky",
"isLeaf": false,
"molecule": {
"id": "jk1czzllxy776hi2mjsosyxm",
"inchikey": "UAKFSLOZRRZWES-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1Nc1nc2cnc(-c3cccc(C(=O)O)c3)cn2n1"
},
"reactionStep": {
"id": "skfoiwui3qxn2t7oo7dxj5ky",
"reactionHash": "f73618528a844b6f4b3e44c4a101b1c7f51f189acba29ad3054344db93353f6e",
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0616;1909717\",\"rsmi\":\"CC[O:18][C:16]([c:15]1[cH:14][cH:13][cH:12][c:11](-[c:10]2[cH:9][n:8]3[n:7][c:6]([NH:5][c:4]4[c:3]([C:2]#[N:1])[cH:27][cH:26][cH:25][cH:24]4)[n:23][c:22]3[cH:21][n:20]2)[cH:19]1)=[O:17]>C1CCOC1.CO.Cl.[Na+].O>[N:1]#[C:2][c:3]1[c:4]([NH:5][c:6]2[n:7][n:8]3[cH:9][c:10](-[c:11]4[cH:12][cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19]4)[n:20][cH:21][c:22]3[n:23]2)[cH:24][cH:25][cH:26][cH:27]1\"}"
},
"children": [
{
"id": "cmisc0aab01g87qdde68qcc1r",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "x82ybm8guylx32snfccfipqy",
"parentId": "cmisc0aab01g77qddu61y1phk",
"reactionStepId": "ovnk60r4ulya5r05gd6gjxhp",
"isLeaf": false,
"molecule": {
"id": "x82ybm8guylx32snfccfipqy",
"inchikey": "QOUAYVKYIZBHOL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cccc(-c2cn3nc(Nc4ccccc4C#N)nc3cn2)c1"
},
"reactionStep": {
"id": "ovnk60r4ulya5r05gd6gjxhp",
"reactionHash": "6821dd1a4f03b053e4f23853dff10f061981efc527a6b0e13128957b0cf5f150",
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0614;1909716\",\"rsmi\":\"Br[c:15]1[c:16]([C:17]#[N:18])[cH:19][cH:20][cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][n:11]3[n:12][c:13]([NH2:14])[n:23][c:24]3[cH:25][n:26]2)[cH:27][cH:28][cH:29]1>CN1CCCC1=O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][n:11]3[n:12][c:13]([NH:14][c:15]4[c:16]([C:17]#[N:18])[cH:19][cH:20][cH:21][cH:22]4)[n:23][c:24]3[cH:25][n:26]2)[cH:27][cH:28][cH:29]1\"}"
},
"children": [
{
"id": "cmisc0aab01g97qddcg4swxbk",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "xbucmf5k7srncq9gu592f6wd",
"parentId": "cmisc0aab01g87qdde68qcc1r",
"reactionStepId": "k4izd887s2kwgsz3an66zlm9",
"isLeaf": false,
"molecule": {
"id": "xbucmf5k7srncq9gu592f6wd",
"inchikey": "XKYNENNBQAARQC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cccc(-c2cn3nc(N)nc3cn2)c1"
},
"reactionStep": {
"id": "k4izd887s2kwgsz3an66zlm9",
"reactionHash": "959cde198681a30dabb321530c4d5b339c19712d8f23f35df6eb7c67efa80c2d",
"template": null,
"metadata": "{\"ID\":\"US20160207928A1;0612;1909715\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][n:11]3[n:12][c:13]([NH2:14])[n:15][c:16]3[cH:17][n:18]2)[cH:19][cH:20][cH:21]1.[CH3:1][CH2:2][OH:3]>O=S(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][n:11]3[n:12][c:13]([NH2:14])[n:15][c:16]3[cH:17][n:18]2)[cH:19][cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc0aab01gb7qddrvlh5hob",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0aab01g97qddcg4swxbk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aac01gc7qdds2241n96",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "nzyky2rz0rpjirnuf89fbubx",
"parentId": "cmisc0aab01g97qddcg4swxbk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nzyky2rz0rpjirnuf89fbubx",
"inchikey": "XKCARIRLWDXJEJ-UHFFFAOYSA-N",
"smiles": "Nc1nc2cnc(-c3cccc(C(=O)O)c3)cn2n1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0aab01ga7qdd2m9voxwj",
"routeId": "cmisc0aaa01g47qddmeqsoild",
"moleculeId": "lyqfkf0k34lbyu6eozs2z60u",
"parentId": "cmisc0aab01g87qdde68qcc1r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lyqfkf0k34lbyu6eozs2z60u",
"inchikey": "AFMPMSCZPVNPEM-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}