Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(Nc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)cs2)n1
InChiKey
NTSGHYPXGWAVRV-UHFFFAOYSA-N
Route Content Hash
f40c609ecd9bdf8948125f456b3aa13e9849b84be264d71d9fcf480bf6dab9c7
Route Signature
d8bcefcabe2369b105c676057b97670ef41289bdc3fd35e76b2856c180a3aaa4
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07zu01pi5idd89eb6md9",
"signature": "d8bcefcabe2369b105c676057b97670ef41289bdc3fd35e76b2856c180a3aaa4",
"contentHash": "f40c609ecd9bdf8948125f456b3aa13e9849b84be264d71d9fcf480bf6dab9c7",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07zu01ph5iddsv5vzz0o",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00707",
"moleculeId": "o1zvwbxdf93qq1pudt6vxrz0",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "o1zvwbxdf93qq1pudt6vxrz0",
"inchikey": "NTSGHYPXGWAVRV-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Nc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)cs2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07zu01pj5iddf73p87kd",
"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "o1zvwbxdf93qq1pudt6vxrz0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329863A1;0764;1608319\",\"rsmi\":\"Br[c:15]1[cH:16][n:17][c:18]([N:19]([CH3:20])[CH3:21])[cH:22][cH:23]1.CC1(C)OB([c:14]2[cH:13][cH:12][c:11](-[c:10]3[n:9][c:8]([NH:7][c:6]4[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:28]4)[s:27][cH:26]3)[cH:25][cH:24]2)OC1(C)C>C1COCCO1.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][c:8]2[n:9][c:10](-[c:11]3[cH:12][cH:13][c:14](-[c:15]4[cH:16][n:17][c:18]([N:19]([CH3:20])[CH3:21])[cH:22][cH:23]4)[cH:24][cH:25]3)[cH:26][s:27]2)[n:28]1\"}",
"molecule": {
"id": "o1zvwbxdf93qq1pudt6vxrz0",
"inchikey": "NTSGHYPXGWAVRV-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Nc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)cs2)n1"
},
"children": [
{
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"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "eq7tb86l1tf0pt4is0vrxerz",
"parentId": "cmisc07zu01pj5iddf73p87kd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329863A1;0767;1608320\",\"rsmi\":\"F[c:4]1[n:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1.[CH3:1][NH:2][CH3:3]>C1CCOC1.O>[CH3:1][N:2]([CH3:3])[c:4]1[n:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1\"}",
"molecule": {
"id": "eq7tb86l1tf0pt4is0vrxerz",
"inchikey": "XIMCGXXYEMOWQP-UHFFFAOYSA-N",
"smiles": "CN(C)c1ccc(Br)cn1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc07zv01pn5iddogp5u07b",
"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "oluhr51srj6a5ff4djjwkxwy",
"parentId": "cmisc07zu01pk5iddh119mnai",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "MYUQKYGWKHTRPG-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Br)cn1"
},
"children": []
}
]
},
{
"id": "cmisc07zu01pl5iddon8rrkwh",
"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "l8xh6jb2y1datcszftmt6km9",
"parentId": "cmisc07zu01pj5iddf73p87kd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329863A1;0769;1608324\",\"rsmi\":\"Br[c:14]1[cH:13][cH:12][c:11](-[c:10]2[n:9][c:8]([NH:7][c:6]3[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:28]3)[s:27][cH:26]2)[cH:25][cH:24]1.CC1(C)OB([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)OC1(C)C>C1COCCO1.CC(=O)O[K].Cl[Pd]Cl.[Fe+2]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][c:8]2[n:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([B:15]4[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]4)[cH:24][cH:25]3)[cH:26][s:27]2)[n:28]1\"}",
"molecule": {
"id": "l8xh6jb2y1datcszftmt6km9",
"inchikey": "NEXUOSJHWSIGNJ-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Nc2nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cs2)n1"
},
"children": [
{
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"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07zu01pl5iddon8rrkwh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07zv01pp5iddhli00e6y",
"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "uxtvu7p0i3lo0ndjrxliz20y",
"parentId": "cmisc07zu01pl5iddon8rrkwh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329863A1;0769;1608323\",\"rsmi\":\"O=[C:10]([c:11]1[cH:12][cH:13][c:14]([Br:15])[cH:16][cH:17]1)[CH2:18]Br.[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][C:8]([NH2:9])=[S:19])[n:20]1>CCO>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][c:8]2[n:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([Br:15])[cH:16][cH:17]3)[cH:18][s:19]2)[n:20]1\"}",
"molecule": {
"id": "uxtvu7p0i3lo0ndjrxliz20y",
"inchikey": "VPSJTTNJJCQXLE-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Nc2nc(-c3ccc(Br)cc3)cs2)n1"
},
"children": [
{
"id": "cmisc07zv01pq5idd10x872vc",
"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "iz0gxv2x9k947waxp35pckty",
"parentId": "cmisc07zv01pp5iddhli00e6y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329863A1;0769;1608322\",\"rsmi\":\"O=C(c1ccccc1)[NH:9][C:8]([NH:7][c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:11]1)=[S:10]>C1CCOC1.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][C:8]([NH2:9])=[S:10])[n:11]1\"}",
"molecule": {
"id": "iz0gxv2x9k947waxp35pckty",
"inchikey": "LEWSYNYKTYXRHP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(NC(N)=S)n1"
},
"children": [
{
"id": "cmisc07zv01ps5idd246p69ao",
"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "kjls0nbfrry7nre1cs93haof",
"parentId": "cmisc07zv01pq5idd10x872vc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kjls0nbfrry7nre1cs93haof",
"inchikey": "VWKPOGQHIDVZER-UHFFFAOYSA-N",
"smiles": "Cc1cccc(NC(=S)NC(=O)c2ccccc2)n1"
},
"children": []
}
]
},
{
"id": "cmisc07zv01pr5iddilkj6lg2",
"routeId": "cmisc07zu01pi5idd89eb6md9",
"moleculeId": "daefnv2n6ixiek6zkpbum5bu",
"parentId": "cmisc07zv01pp5iddhli00e6y",
"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "FKJSFKCZZIXQIP-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(Br)cc1"
},
"children": []
}
]
}
]
}
]
}
}