Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCC(N(C)C)CC1
InChiKey
QPIVINFQUAIASJ-UHFFFAOYSA-N
Route Content Hash
7af59beb0f24ca7e914382450f42e0330b38f846e9ee4e593d6a9c9dbe834063
Route Signature
8c8e85bf4ce4edbeadcdd2ace4a0dd4140a91265ee97b52315524eaadf1c970d
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dc002r0a8ddkc1trvo0",
"signature": "f8e38b6416dd4bcb508b440d1dc8b5b8b01f6e34c89884a2a9a581c10bc78648",
"contentHash": "77db9915db6f4dc3ebf1461122fe668c9972bb6e1ba46db28aa54c8d6e30b87c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0dbz02qxa8ddnp2vn3tc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00132",
"moleculeId": "o6fk1txfukfh0vaks26xpig6",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o6fk1txfukfh0vaks26xpig6",
"inchikey": "QPIVINFQUAIASJ-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCC(N(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0dc102r1a8dd9zhf0f8n",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "o6fk1txfukfh0vaks26xpig6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150105390A1;0313;1678127\",\"rsmi\":\"O=[C:7]1[CH2:6][CH:5]=[C:4]([c:3]2[c:2]([CH3:1])[cH:23][c:19]([N+:20](=[O:21])[O-:22])[c:14]([O:15][CH:16]([CH3:17])[CH3:18])[cH:13]2)[CH2:12][CH2:11]1.[NH:8]([CH3:9])[CH3:10]>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CO.ClCCl.[Na+]>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][CH:7]([N:8]([CH3:9])[CH3:10])[CH2:11][CH2:12]2)[cH:13][c:14]([O:15][CH:16]([CH3:17])[CH3:18])[c:19]([N+:20](=[O:21])[O-:22])[cH:23]1\"}",
"molecule": {
"id": "o6fk1txfukfh0vaks26xpig6",
"inchikey": "QPIVINFQUAIASJ-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCC(N(C)C)CC1"
},
"children": [
{
"id": "cmisc0dc102r2a8ddeobga0cf",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc0dc102r1a8dd9zhf0f8n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc0dc102r3a8ddgqax1czt",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "qx10hcqnny0q1nx6n0ujw87p",
"parentId": "cmisc0dc102r1a8dd9zhf0f8n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150105390A1;0311;1678126\",\"rsmi\":\"C1C[O:8][C:7]2(O1)[CH2:6][CH:5]=[C:4]([c:3]1[c:2]([CH3:1])[cH:21][c:17]([N+:18](=[O:19])[O-:20])[c:12]([O:13][CH:14]([CH3:15])[CH3:16])[cH:11]1)[CH2:10][CH2:9]2>CCCCCC.CCOC(C)=O.ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][C:7](=[O:8])[CH2:9][CH2:10]2)[cH:11][c:12]([O:13][CH:14]([CH3:15])[CH3:16])[c:17]([N+:18](=[O:19])[O-:20])[cH:21]1\"}",
"molecule": {
"id": "qx10hcqnny0q1nx6n0ujw87p",
"inchikey": "NTJCGBIVWNNDBD-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCC(=O)CC1"
},
"children": [
{
"id": "cmisc0dc102r4a8ddsdkubhqy",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "dd1t2kwcdz6cb2mus57gl973",
"parentId": "cmisc0dc102r3a8ddgqax1czt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150105390A1;0309;1678125\",\"rsmi\":\"CC1(C)OB([c:3]2[c:2]([CH3:1])[cH:24][c:20]([N+:21](=[O:22])[O-:23])[c:15]([O:16][CH:17]([CH3:18])[CH3:19])[cH:14]2)OC1(C)C.O=S(=O)(O[C:4]1=[CH:5][CH2:6][C:7]2([CH2:8][CH2:9]1)[O:10][CH2:11][CH2:12][O:13]2)C(F)(F)F>C1CCOC1.CCCCCC.CCOC(C)=O.O.O=P(O)(O)O.[K+].[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3]([C:4]2=[CH:5][CH2:6][C:7]3([CH2:8][CH2:9]2)[O:10][CH2:11][CH2:12][O:13]3)[cH:14][c:15]([O:16][CH:17]([CH3:18])[CH3:19])[c:20]([N+:21](=[O:22])[O-:23])[cH:24]1\"}",
"molecule": {
"id": "dd1t2kwcdz6cb2mus57gl973",
"inchikey": "OFNHAUQUQYSACN-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c(OC(C)C)cc1C1=CCC2(CC1)OCCO2"
},
"children": [
{
"id": "cmisc0dc102r5a8ddwxjq1mh1",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "gw3tvwcdhydf6g9xwv93pbqu",
"parentId": "cmisc0dc102r4a8ddsdkubhqy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150105390A1;0221;1678094\",\"rsmi\":\"CC1(C)OB([B:4]2[O:5][C:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[O:12]2)OC1(C)C.Cl[c:3]1[c:2]([CH3:1])[cH:23][c:19]([N+:20](=[O:21])[O-:22])[c:14]([O:15][CH:16]([CH3:17])[CH3:18])[cH:13]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1COCCO1.CC(=O)O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[CH3:1][c:2]1[c:3]([B:4]2[O:5][C:6]([CH3:7])([CH3:8])[C:9]([CH3:10])([CH3:11])[O:12]2)[cH:13][c:14]([O:15][CH:16]([CH3:17])[CH3:18])[c:19]([N+:20](=[O:21])[O-:22])[cH:23]1\"}",
"molecule": {
"id": "gw3tvwcdhydf6g9xwv93pbqu",
"inchikey": "YMBCAHKUERVDCC-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c(OC(C)C)cc1B1OC(C)(C)C(C)(C)O1"
},
"children": [
{
"id": "cmisc0dc102r7a8dd7bmg69hy",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0dc102r5a8ddwxjq1mh1",
"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": "cmisc0dc102r8a8ddmgkk6e4k",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "w7m8rhw243x7t70rd0zu7ju1",
"parentId": "cmisc0dc102r5a8ddwxjq1mh1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150105390A1;0219;1678093\",\"rsmi\":\"F[c:6]1[cH:5][c:3]([Cl:4])[c:2]([CH3:1])[cH:15][c:11]1[N+:12](=[O:13])[O-:14].[OH:7][CH:8]([CH3:9])[CH3:10]>O=C(O)O.[Cs+].[Cs+]>[CH3:1][c:2]1[c:3]([Cl:4])[cH:5][c:6]([O:7][CH:8]([CH3:9])[CH3:10])[c:11]([N+:12](=[O:13])[O-:14])[cH:15]1\"}",
"molecule": {
"id": "w7m8rhw243x7t70rd0zu7ju1",
"inchikey": "BXIHEXKVDALKGM-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c(OC(C)C)cc1Cl"
},
"children": [
{
"id": "cmisc0dc202r9a8ddtnuvip5n",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc0dc102r8a8ddmgkk6e4k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"children": []
},
{
"id": "cmisc0dc202raa8dd043mys2t",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "fzyve86h4sb2g65xdx3raptf",
"parentId": "cmisc0dc102r8a8ddmgkk6e4k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fzyve86h4sb2g65xdx3raptf",
"inchikey": "YXVJHZWHPLOEAP-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c(F)cc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0dc102r6a8ddlkqaj9dx",
"routeId": "cmisc0dc002r0a8ddkc1trvo0",
"moleculeId": "pc5sh0ma9e3g46c8b0cfegnv",
"parentId": "cmisc0dc102r4a8ddsdkubhqy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pc5sh0ma9e3g46c8b0cfegnv",
"inchikey": "NOLMGELTBIIGOL-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OC1=CCC2(CC1)OCCO2)C(F)(F)F"
},
"children": []
}
]
}
]
}
]
}
}