Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)COC(=O)N1CCCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1
InChiKey
VTVQPHRZRMLSPF-UHFFFAOYSA-N
Route Content Hash
d43c742ed58b612804674a534565cd5db21dff1a8e9c0b490d002e149690f976
Route Signature
0d6978c12717500cce71163dd79a589afb9ff62ac5a00c363b6ab77574d0b155
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": "cmisbzww700twzfdd2syq7v2i",
"signature": "0d6978c12717500cce71163dd79a589afb9ff62ac5a00c363b6ab77574d0b155",
"contentHash": "d43c742ed58b612804674a534565cd5db21dff1a8e9c0b490d002e149690f976",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzww700tvzfddhpcbi8ih",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00699",
"moleculeId": "uprej8s1qej1m2m4pxln0e05",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "uprej8s1qej1m2m4pxln0e05",
"inchikey": "VTVQPHRZRMLSPF-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzww900txzfdd5goe6gmj",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "uprej8s1qej1m2m4pxln0e05",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07687503B2;0163;964602\",\"rsmi\":\"Br[c:17]1[cH:16][n:15][c:14]([N:13]2[CH2:12][CH2:11][CH2:10][N:9]([C:7]([O:6][CH2:5][C:3]([NH:2][CH3:1])=[O:4])=[O:8])[CH2:32][CH2:31]2)[cH:30][cH:29]1.OB(O)[c:18]1[cH:19][cH:20][c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+]>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][CH2:12][N:13]([c:14]2[n:15][cH:16][c:17](-[c:18]3[cH:19][cH:20][c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]3)[cH:29][cH:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "uprej8s1qej1m2m4pxln0e05",
"inchikey": "VTVQPHRZRMLSPF-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCCN(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CC1"
},
"children": [
{
"id": "cmisbzww900tyzfdd5ms13ag4",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "s9ngoevkqu1emazem2jkmlpr",
"parentId": "cmisbzww900txzfdd5goe6gmj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07687503B2;0162;964601\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:7]([O:6][CH2:5][C:3]([NH:2][CH3:1])=[O:4])=[O:8])cc1.[NH:9]1[CH2:10][CH2:11][CH2:12][N:13]([c:14]2[n:15][cH:16][c:17]([Br:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1>>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][CH2:12][N:13]([c:14]2[n:15][cH:16][c:17]([Br:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "s9ngoevkqu1emazem2jkmlpr",
"inchikey": "KBONIDJQPPMNFB-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)N1CCCN(c2ccc(Br)cn2)CC1"
},
"children": [
{
"id": "cmisbzwwa00u0zfdd5ildx5hf",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "c9veqy7ohw7z3fyx9rppp3c5",
"parentId": "cmisbzww900tyzfdd5ms13ag4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07687503B2;0161;964600\",\"rsmi\":\"CC(C)(C)OC(=O)[N:10]1[CH2:9][CH2:8][CH2:7][N:6]([c:5]2[n:4][cH:3][c:2]([Br:1])[cH:14][cH:13]2)[CH2:12][CH2:11]1>C1COCCO1.CC(C)O.CCO.Cl>[Br:1][c:2]1[cH:3][n:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][NH:10][CH2:11][CH2:12]2)[cH:13][cH:14]1\"}",
"molecule": {
"id": "c9veqy7ohw7z3fyx9rppp3c5",
"inchikey": "HGPQRNSDOVULHZ-UHFFFAOYSA-N",
"smiles": "Brc1ccc(N2CCCNCC2)nc1"
},
"children": [
{
"id": "cmisbzwwa00u2zfddbi7zi643",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "ewv1ho9ac0l2ktfyce83e3bq",
"parentId": "cmisbzwwa00u0zfdd5ildx5hf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07687503B2;0160;964599\",\"rsmi\":\"Br[c:13]1[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][NH:12][CH2:20][CH2:21]1>CCOC(C)=O.CS(C)=O.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][CH2:11][N:12]([c:13]2[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "ewv1ho9ac0l2ktfyce83e3bq",
"inchikey": "SBRVPYLADJKMPD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2ccc(Br)cn2)CC1"
},
"children": [
{
"id": "cmisbzwwa00u5zfdd7f7uf6xn",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "av032b1peb3l4sfs9sc2ty81",
"parentId": "cmisbzwwa00u2zfddbi7zi643",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "av032b1peb3l4sfs9sc2ty81",
"inchikey": "ZHXUWDPHUQHFOV-UHFFFAOYSA-N",
"smiles": "Brc1ccc(Br)nc1"
},
"children": []
},
{
"id": "cmisbzwwa00u6zfdd7zygtdmy",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "mkunm2ve21d5zzkcj2aytgc0",
"parentId": "cmisbzwwa00u2zfddbi7zi643",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mkunm2ve21d5zzkcj2aytgc0",
"inchikey": "WDPWEXWMQDRXAL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCNCC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwwa00u1zfdd4j2tjxb4",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "ck1ch3eun21zah9yezyuk7kd",
"parentId": "cmisbzww900tyzfdd5ms13ag4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07687503B2;0087;964572\",\"rsmi\":\"Cl[C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[CH3:1][NH:2][C:3](=[O:4])[CH2:5][OH:6]>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][O:6][C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "ck1ch3eun21zah9yezyuk7kd",
"inchikey": "APXOQEJUTPZKAC-UHFFFAOYSA-N",
"smiles": "CNC(=O)COC(=O)Oc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisbzwwa00u3zfdd3g2tgpxf",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "p06o7m8aearb5dudx19497mh",
"parentId": "cmisbzwwa00u1zfdd4j2tjxb4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p06o7m8aearb5dudx19497mh",
"inchikey": "WFAFGNCZWMJZCK-UHFFFAOYSA-N",
"smiles": "CN=C(O)CO"
},
"children": []
},
{
"id": "cmisbzwwa00u4zfddo8l6s48b",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisbzwwa00u1zfdd4j2tjxb4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwwa00tzzfddayajgtfm",
"routeId": "cmisbzww700twzfdd2syq7v2i",
"moleculeId": "a675fkj01ei3pqwfebu8zy3f",
"parentId": "cmisbzww900txzfdd5goe6gmj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a675fkj01ei3pqwfebu8zy3f",
"inchikey": "HUOFUOCSQCYFPW-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(OC(F)(F)F)cc1"
},
"children": []
}
]
}
}