Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#CCO[Si](C)(C)C(C)(C)C)cn3)ncn2)CC1
InChiKey
XKZKGVLFPCIYDZ-UHFFFAOYSA-N
Route Content Hash
e4fe527f84a62aaaa6695eb75d22632b98f29a52e43028604195568efe6c01b1
Route Signature
15083cb74afd27b9760e04d6c5a090af27bf1aa83190e48996523685b57d61b8
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwpw006kzfddfs3dtacb",
"signature": "15083cb74afd27b9760e04d6c5a090af27bf1aa83190e48996523685b57d61b8",
"contentHash": "e4fe527f84a62aaaa6695eb75d22632b98f29a52e43028604195568efe6c01b1",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fov007jboddr6xw27hr",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-07614",
"moleculeId": "f9nrupxoe3g5xczjhdu6vil5",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "f9nrupxoe3g5xczjhdu6vil5",
"inchikey": "XKZKGVLFPCIYDZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#CCO[Si](C)(C)C(C)(C)C)cn3)ncn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwpx006lzfdd4tsenp7a",
"routeId": "cmisbzwpw006kzfddfs3dtacb",
"moleculeId": "f9nrupxoe3g5xczjhdu6vil5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100311730A1;1511;985176\",\"rsmi\":\"Cl[c:18]1[n:17][cH:16][n:15][c:14]([NH:13][CH2:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:39][CH2:38]2)[cH:37]1.[NH2:19][c:20]1[n:21][cH:22][c:23]([C:24]#[C:25][CH2:26][O:27][Si:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[CH3:34])[n:35][cH:36]1>CC(=O)O.CC(=O)O.CC(C)(C)O.CN(C)C=O.Cc1ccccc1.[Na+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][NH:13][c:14]2[n:15][cH:16][n:17][c:18]([NH:19][c:20]3[n:21][cH:22][c:23]([C:24]#[C:25][CH2:26][O:27][Si:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[CH3:34])[n:35][cH:36]3)[cH:37]2)[CH2:38][CH2:39]1\"}",
"molecule": {
"id": "f9nrupxoe3g5xczjhdu6vil5",
"inchikey": "XKZKGVLFPCIYDZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CNc2cc(Nc3cnc(C#CCO[Si](C)(C)C(C)(C)C)cn3)ncn2)CC1"
},
"children": [
{
"id": "cmisbzwpx006mzfdd4nfau4g8",
"routeId": "cmisbzwpw006kzfddfs3dtacb",
"moleculeId": "gje83t07qj1xfinq8una49cx",
"parentId": "cmisbzwpx006lzfdd4tsenp7a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100311730A1;1508;985175\",\"rsmi\":\"Cl[c:14]1[n:15][cH:16][n:17][c:18]([Cl: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]([CH2:12][NH2:13])[CH2:21][CH2:22]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][NH:13][c:14]2[n:15][cH:16][n:17][c:18]([Cl:19])[cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "gje83t07qj1xfinq8una49cx",
"inchikey": "BDVDLPSBFAWPNF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CN=c2cc(Cl)nc[nH]2)CC1"
},
"children": [
{
"id": "cmisbzwpx006ozfdde1i98jkp",
"routeId": "cmisbzwpw006kzfddfs3dtacb",
"moleculeId": "qfr2ogp7vb4i4anxur23hixp",
"parentId": "cmisbzwpx006mzfdd4nfau4g8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfr2ogp7vb4i4anxur23hixp",
"inchikey": "KLKBCNDBOVRQIJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CN)CC1"
},
"children": []
},
{
"id": "cmisbzwpx006pzfddm3ulklgf",
"routeId": "cmisbzwpw006kzfddfs3dtacb",
"moleculeId": "to5sx768pp3sczzx8u41jlxn",
"parentId": "cmisbzwpx006mzfdd4nfau4g8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "to5sx768pp3sczzx8u41jlxn",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"children": []
}
]
},
{
"id": "cmisbzwpx006nzfdd5kahmu8m",
"routeId": "cmisbzwpw006kzfddfs3dtacb",
"moleculeId": "g967n3ouwl09c74mj45valsv",
"parentId": "cmisbzwpx006lzfdd4tsenp7a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100311730A1;1505;985174\",\"rsmi\":\"Br[c:12]1[cH:13][n:14][c:15]([NH2:16])[cH:17][n:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][C:10]#[CH:11]>[Cu]I.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][C:10]#[C:11][c:12]1[cH:13][n:14][c:15]([NH2:16])[cH:17][n:18]1\"}",
"molecule": {
"id": "g967n3ouwl09c74mj45valsv",
"inchikey": "KIFJEOIGTFTPJB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCC#Cc1cnc(N)cn1"
},
"children": [
{
"id": "cmisbzwpx006qzfddmqcyrib5",
"routeId": "cmisbzwpw006kzfddfs3dtacb",
"moleculeId": "f6bbzkblt3hopfve6t5bxh4w",
"parentId": "cmisbzwpx006nzfdd5kahmu8m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f6bbzkblt3hopfve6t5bxh4w",
"inchikey": "ZYDKYFIXEYSNPO-UHFFFAOYSA-N",
"smiles": "C#CCO[Si](C)(C)C(C)(C)C"
},
"children": []
},
{
"id": "cmisbzwpy006rzfddig04kkz1",
"routeId": "cmisbzwpw006kzfddfs3dtacb",
"moleculeId": "txpcrbtmox2srx2wh3cmlwmz",
"parentId": "cmisbzwpx006nzfdd5kahmu8m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "txpcrbtmox2srx2wh3cmlwmz",
"inchikey": "KRRTXVSBTPCDOS-UHFFFAOYSA-N",
"smiles": "Nc1cnc(Br)cn1"
},
"children": []
}
]
}
]
}
}