Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1COCCN1c1ccnc(-c2ccc(NC(=O)NCCO)cc2)n1
InChiKey
LNQLODSTTNHLQE-ZDUSSCGKSA-N
Route Content Hash
c2ee4b0e5ad7a70123d9feeb4f93ec588a827a5a43b05bdf963abf5ae20064e8
Route Signature
e941ee095b5c9946bc84ecce1992acae80ff1522e3e29a017a153ae461ad9b3c
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": "cmisbzwv800pqzfdde0rcs71i",
"signature": "e941ee095b5c9946bc84ecce1992acae80ff1522e3e29a017a153ae461ad9b3c",
"contentHash": "c2ee4b0e5ad7a70123d9feeb4f93ec588a827a5a43b05bdf963abf5ae20064e8",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fu800ubbodd2iyeram9",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01604",
"moleculeId": "rlipytv8fb11f5yy4shifu11",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rlipytv8fb11f5yy4shifu11",
"inchikey": "LNQLODSTTNHLQE-ZDUSSCGKSA-N",
"smiles": "C[C@H]1COCCN1c1ccnc(-c2ccc(NC(=O)NCCO)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwv900przfdd9nxk8lp2",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "rlipytv8fb11f5yy4shifu11",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196982A1;0596;1401322\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][CH2:19][CH2:20][OH:21])[cH:22][cH:23]2)OC1(C)C.Cl[c:10]1[n:9][c:8]([N:7]2[C@@H:2]([CH3:1])[CH2:3][O:4][CH2:5][CH2:6]2)[cH:26][cH:25][n:24]1>>[CH3:1][C@H:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[c:8]1[n:9][c:10](-[c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][CH2:19][CH2:20][OH:21])[cH:22][cH:23]2)[n:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "rlipytv8fb11f5yy4shifu11",
"inchikey": "LNQLODSTTNHLQE-ZDUSSCGKSA-N",
"smiles": "C[C@H]1COCCN1c1ccnc(-c2ccc(NC(=O)NCCO)cc2)n1"
},
"children": [
{
"id": "cmisbzwv900pszfddk6mab4i8",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "qolt82j4l25kfa7kedr0wl1m",
"parentId": "cmisbzwv900przfdd9nxk8lp2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196982A1;0333;1401292\",\"rsmi\":\"[NH2:13][CH2:14][CH2:15][OH:16].c1ccc(O[C:11]([NH:10][c:9]2[cH:8][cH:7][c:6]([B:5]3[O:4][C:2]([CH3:1])([CH3:3])[C:20]([CH3:21])([CH3:22])[O:19]3)[cH:18][cH:17]2)=[O:12])cc1>>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[NH:13][CH2:14][CH2:15][OH:16])[cH:17][cH:18]2)[O:19][C:20]1([CH3:21])[CH3:22]\"}",
"molecule": {
"id": "qolt82j4l25kfa7kedr0wl1m",
"inchikey": "XHHSGLRYKNPDMA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(NC(=O)NCCO)cc2)OC1(C)C"
},
"children": [
{
"id": "cmisbzwv900puzfddc0as1l5f",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "lwgfwmx872c9bsaarrr2pw2u",
"parentId": "cmisbzwv900pszfddk6mab4i8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196982A1;0330;1401291\",\"rsmi\":\"F[c:7]1[c:6]([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:23]([CH3:24])([CH3:25])[O:22]2)[cH:21][cH:20][c:9]([NH:10][C:11](=[O:12])[O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:8]1>CC1(C)OB(c2ccc(N)cc2)OC1(C)C>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[O:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21]2)[O:22][C:23]1([CH3:24])[CH3:25]\"}",
"molecule": {
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"inchikey": "JTURKCDVNAXKIF-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(NC(=O)Oc3ccccc3)cc2)OC1(C)C"
},
"children": [
{
"id": "cmisbzwva00pyzfddjn62jei3",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "fs9ikkhmkt5jczebw0ng57qf",
"parentId": "cmisbzwv900puzfddc0as1l5f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196982A1;0315;1401289\",\"rsmi\":\"Cl[C:12](=[O:13])[O:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1.[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]([NH2:11])[cH:21][cH:22]2)[O:23][C:24]1([CH3:25])[CH3:26]>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([F:8])[cH:9][c:10]([NH:11][C:12](=[O:13])[O:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22]2)[O:23][C:24]1([CH3:25])[CH3:26]\"}",
"molecule": {
"id": "fs9ikkhmkt5jczebw0ng57qf",
"inchikey": "KELNKADYNHJFRO-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(NC(=O)Oc3ccccc3)cc2F)OC1(C)C"
},
"children": [
{
"id": "cmisbzwva00pzzfdd8q6k7znt",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "ujnu0p2m090qu8cwa3vr4gau",
"parentId": "cmisbzwva00pyzfddjn62jei3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ujnu0p2m090qu8cwa3vr4gau",
"inchikey": "FLMNWVXAEGUVNY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(N)cc2F)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwva00q0zfddowcnx7bj",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "wztzv3c2x4ih5aunzfp4b33w",
"parentId": "cmisbzwva00pyzfddjn62jei3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwv900pvzfdd97i98tm9",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "mn102833saijgdswg8odj3s2",
"parentId": "cmisbzwv900pszfddk6mab4i8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mn102833saijgdswg8odj3s2",
"inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N",
"smiles": "NCCO"
},
"children": []
}
]
},
{
"id": "cmisbzwv900ptzfdd35m13np5",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "nfkbglohfaod3comkhx7gtzz",
"parentId": "cmisbzwv900przfdd9nxk8lp2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130196982A1;0287;1401284\",\"rsmi\":\"Cl[c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][cH:14]1.[CH3:1][C@H:2]1[CH2:3][O:4][CH2:5][CH2:6][NH:7]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][C@H:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "nfkbglohfaod3comkhx7gtzz",
"inchikey": "NOKWPLSCENSNSZ-ZETCQYMHSA-N",
"smiles": "C[C@H]1COCCN1c1ccnc(Cl)n1"
},
"children": [
{
"id": "cmisbzwv900pwzfdddo38xqlf",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "nhtymhni9ui08b390wyb60lg",
"parentId": "cmisbzwv900ptzfdd35m13np5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "SFWWGMKXCYLZEG-YFKPBYRVSA-N",
"smiles": "C[C@H]1COCCN1"
},
"children": []
},
{
"id": "cmisbzwva00pxzfdd2pvl1fbq",
"routeId": "cmisbzwv800pqzfdde0rcs71i",
"moleculeId": "qjtwukkrny5wal6i480tkaj9",
"parentId": "cmisbzwv900ptzfdd35m13np5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BTTNYQZNBZNDOR-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)n1"
},
"children": []
}
]
}
]
}
}