Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C1CN(Cc2ccc(-c3cc4cc(C(O)c5ccccc5)ccc4o3)c(F)c2)C1
InChiKey
BBVCPOXXWYEPSH-UHFFFAOYSA-N
Route Signature
451fcd53a533477a82292378e4ac6e05155077fe7dcc1fea1c93566c4e4c8b4c
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07xs01hr5idd7ho52bx4",
"signature": "451fcd53a533477a82292378e4ac6e05155077fe7dcc1fea1c93566c4e4c8b4c",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07xr01hq5iddyy6faen7",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03519",
"moleculeId": "wrau5onxchtgx7rus2snrrr3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "wrau5onxchtgx7rus2snrrr3",
"inchikey": "BBVCPOXXWYEPSH-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(Cc2ccc(-c3cc4cc(C(O)c5ccccc5)ccc4o3)c(F)c2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07xt01hs5idd6yxlykcj",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "wrau5onxchtgx7rus2snrrr3",
"parentId": null,
"reactionStepId": "nbywjpktyeo6of2k4penuguy",
"isLeaf": false,
"molecule": {
"id": "wrau5onxchtgx7rus2snrrr3",
"inchikey": "BBVCPOXXWYEPSH-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(Cc2ccc(-c3cc4cc(C(O)c5ccccc5)ccc4o3)c(F)c2)C1"
},
"reactionStep": {
"id": "nbywjpktyeo6of2k4penuguy",
"reactionHash": "23136d3a928c579da98451e279b45cac1acc65cef38cc8da85a18e3b24c76280",
"template": null,
"metadata": "{\"ID\":\"US07919519B2;1009;1066375\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][c:11]([F:12])[c:13](-[c:14]3[cH:15][c:16]4[c:17]([cH:18][cH:19][c:20]([C:21](=[O:22])[c:23]5[cH:24][cH:25][cH:26][cH:27][cH:28]5)[cH:29]4)[o:30]3)[cH:31][cH:32]2)[CH2:33]1>C1CCOC1.CO.B.Cl.N.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][c:11]([F:12])[c:13](-[c:14]3[cH:15][c:16]4[c:17]([cH:18][cH:19][c:20]([CH:21]([OH:22])[c:23]5[cH:24][cH:25][cH:26][cH:27][cH:28]5)[cH:29]4)[o:30]3)[cH:31][cH:32]2)[CH2:33]1\"}"
},
"children": [
{
"id": "cmisc07xt01ht5idd3tvzgmxc",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "al8x5uwutttkeds0wmfp4nbx",
"parentId": "cmisc07xt01hs5idd6yxlykcj",
"reactionStepId": "q8x13izlowx9v2yr4rbveirk",
"isLeaf": false,
"molecule": {
"id": "al8x5uwutttkeds0wmfp4nbx",
"inchikey": "MTKYIWSHZKUEAJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(Cc2ccc(-c3cc4cc(C(=O)c5ccccc5)ccc4o3)c(F)c2)C1"
},
"reactionStep": {
"id": "q8x13izlowx9v2yr4rbveirk",
"reactionHash": "a74c264dfd018ad33c7b602867969391198eba97c357f099b1ca3cb13de23048",
"template": null,
"metadata": "{\"ID\":\"US07919519B2;0999;1066374\",\"rsmi\":\"I[c:16]1[c:17]([OH:30])[cH:18][cH:19][c:20]([C:21](=[O:22])[c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29]1.[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][c:11]([F:12])[c:13]([C:14]#[CH:15])[cH:31][cH:32]2)[CH2:33]1>>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][c:11]([F:12])[c:13](-[c:14]3[cH:15][c:16]4[c:17]([cH:18][cH:19][c:20]([C:21](=[O:22])[c:23]5[cH:24][cH:25][cH:26][cH:27][cH:28]5)[cH:29]4)[o:30]3)[cH:31][cH:32]2)[CH2:33]1\"}"
},
"children": [
{
"id": "cmisc07xt01hu5iddskzcezw2",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "me62nbvwmmswu4uk6udutpy3",
"parentId": "cmisc07xt01ht5idd3tvzgmxc",
"reactionStepId": "sy5jpgaysnecvmassgwu2xg3",
"isLeaf": false,
"molecule": {
"id": "me62nbvwmmswu4uk6udutpy3",
"inchikey": "GIAVTQYCKZHWIJ-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc(CN2CC(C(=O)OC)C2)cc1F"
},
"reactionStep": {
"id": "sy5jpgaysnecvmassgwu2xg3",
"reactionHash": "acdcbd9979312bbb8d29a4d068f9370c496eb6c0bde0eeda434a65ad8144edd9",
"template": null,
"metadata": "{\"ID\":\"US07919519B2;0866;1066327\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][N:9]2[CH2:10][CH:11]([C:12](=[O:13])[O:14][CH3:15])[CH2:16]2)[cH:17][cH:18]1>CN(C)C=O.CO.[Cs+].F>[CH:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][N:9]2[CH2:10][CH:11]([C:12](=[O:13])[O:14][CH3:15])[CH2:16]2)[cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc07xt01hw5idduxjps41d",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "sfcpc4vjaa1fssvi7hj7hbff",
"parentId": "cmisc07xt01hu5iddskzcezw2",
"reactionStepId": "sook7gyag3e949s5emo9r0zb",
"isLeaf": false,
"molecule": {
"id": "sfcpc4vjaa1fssvi7hj7hbff",
"inchikey": "ZPWLVLNBUFZYNS-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(Cc2ccc(C#C[Si](C)(C)C)c(F)c2)C1"
},
"reactionStep": {
"id": "sook7gyag3e949s5emo9r0zb",
"reactionHash": "4f1cc996dc751dc531134043fcb75215d9ab1f6290e51bfea4c1847f93537cac",
"template": null,
"metadata": "{\"ID\":\"US07919519B2;0864;1066326\",\"rsmi\":\"Br[c:13]1[c:11]([F:12])[cH:10][c:9]([CH2:8][N:7]2[CH2:6][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:22]2)[cH:21][cH:20]1.[CH:14]#[C:15][Si:16]([CH3:17])([CH3:18])[CH3:19]>C1CCOC1.CCN(C(C)C)C(C)C.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][N:7]([CH2:8][c:9]2[cH:10][c:11]([F:12])[c:13]([C:14]#[C:15][Si:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][cH:21]2)[CH2:22]1\"}"
},
"children": [
{
"id": "cmisc07xu01hz5iddojxooljv",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc07xt01hw5idduxjps41d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07xu01i05iddodf2eqlq",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "oexwxn5d0gsp8ibblie96klk",
"parentId": "cmisc07xt01hw5idduxjps41d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oexwxn5d0gsp8ibblie96klk",
"inchikey": "NORYIKADRHSDGG-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(Cc2ccc(Br)c(F)c2)C1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07xt01hv5iddxgh56993",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "bimblzz377if8qxbmvxa9avg",
"parentId": "cmisc07xt01ht5idd3tvzgmxc",
"reactionStepId": "tywqgnjk41z3flc0fcjm9z5z",
"isLeaf": false,
"molecule": {
"id": "bimblzz377if8qxbmvxa9avg",
"inchikey": "YKAHHNPIXNXHLX-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1)c1ccc(O)c(I)c1"
},
"reactionStep": {
"id": "tywqgnjk41z3flc0fcjm9z5z",
"reactionHash": "6cc8ecd73d44925f90e12ae81d61ae52c68c78747228caeec0ecd3e08e2cd9a1",
"template": null,
"metadata": "{\"ID\":\"US07919519B2;0997;1066373\",\"rsmi\":\"I[I:12].[O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[c:9]1[cH:10][cH:11][c:13]([OH:14])[cH:15][cH:16]1>Cl.O.I.[K+].N.O>[O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[c:9]1[cH:10][c:11]([I:12])[c:13]([OH:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc07xt01hx5idd0gt519lg",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc07xt01hv5iddxgh56993",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07xt01hy5iddhk0wyinc",
"routeId": "cmisc07xs01hr5idd7ho52bx4",
"moleculeId": "nkccs0jlrgwb2l3z7ggoj458",
"parentId": "cmisc07xt01hv5iddxgh56993",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nkccs0jlrgwb2l3z7ggoj458",
"inchikey": "NPFYZDNDJHZQKY-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1)c1ccc(O)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}