Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCc1cccnc1)Nc1ccc(-c2nn(CCN3CCCCC3)c3ccccc23)cc1
InChiKey
BVGWAWMZKDBHHX-UHFFFAOYSA-N
Route Signature
54cf0ead0a3ef3056df93a58e93fab2a38dc3c83103a135254a3cf3e8b02fabc
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07r900tj5idd815vcy7s",
"signature": "54cf0ead0a3ef3056df93a58e93fab2a38dc3c83103a135254a3cf3e8b02fabc",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07r900ti5idda0z2apfm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02509",
"moleculeId": "qi4hs4xs927xyd0pg23isrns",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qi4hs4xs927xyd0pg23isrns",
"inchikey": "BVGWAWMZKDBHHX-UHFFFAOYSA-N",
"smiles": "O=C(NCc1cccnc1)Nc1ccc(-c2nn(CCN3CCCCC3)c3ccccc23)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ra00tk5iddblu754ee",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "qi4hs4xs927xyd0pg23isrns",
"parentId": null,
"reactionStepId": "c3rlgj6nnr9g50ftt8yfahfv",
"isLeaf": false,
"molecule": {
"id": "qi4hs4xs927xyd0pg23isrns",
"inchikey": "BVGWAWMZKDBHHX-UHFFFAOYSA-N",
"smiles": "O=C(NCc1cccnc1)Nc1ccc(-c2nn(CCN3CCCCC3)c3ccccc23)cc1"
},
"reactionStep": {
"id": "c3rlgj6nnr9g50ftt8yfahfv",
"reactionHash": "f20c2486d25cf1edb51a5799adaad4779922f61edf137c66740d33a3c44b7755",
"template": null,
"metadata": "{\"ID\":\"US20140349989A1;0400;1619464\",\"rsmi\":\"CC1(C)OB([c:15]2[cH:14][cH:13][c:12]([NH:11][C:2](=[O:1])[NH:3][CH2:4][c:5]3[cH:6][cH:7][cH:8][n:9][cH:10]3)[cH:34][cH:33]2)OC1(C)C.I[c:16]1[n:17][n:18]([CH2:19][CH2:20][N:21]2[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]2)[c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]12>CCO.COCCOC.O=C(O)O.[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][n:9][cH:10]1)[NH:11][c:12]1[cH:13][cH:14][c:15](-[c:16]2[n:17][n:18]([CH2:19][CH2:20][N:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]3)[c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]23)[cH:33][cH:34]1\"}"
},
"children": [
{
"id": "cmisc07ra00tl5idd5kmkp3w0",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "bqa0acyyqfuyqfxxgtvlzs9g",
"parentId": "cmisc07ra00tk5iddblu754ee",
"reactionStepId": "t6nid5n6ibxyg4mfhsc3q3jg",
"isLeaf": false,
"molecule": {
"id": "bqa0acyyqfuyqfxxgtvlzs9g",
"inchikey": "SZCVHKGAAOZQJC-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(NC(=O)NCc3cccnc3)cc2)OC1(C)C"
},
"reactionStep": {
"id": "t6nid5n6ibxyg4mfhsc3q3jg",
"reactionHash": "b5914f458aa7e81e4d5e2b149b427be0f4474ca011dbaa937697c734de6869f2",
"template": null,
"metadata": "{\"ID\":\"US20140349989A1;0397;1619461\",\"rsmi\":\"ClC(Cl)(Cl)O[C:11](Cl)=[O:12].[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:21][cH:22]2)[O:23][C:24]1([CH3:25])[CH3:26].[NH2:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][n:19][cH:20]1>CCN(CC)CC.ClCCl>[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][c:15]3[cH:16][cH:17][cH:18][n:19][cH:20]3)[cH:21][cH:22]2)[O:23][C:24]1([CH3:25])[CH3:26]\"}"
},
"children": [
{
"id": "cmisc07ra00tn5idd9p6i31t7",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "pn1ibfjjletcnvu3hhfdp6ck",
"parentId": "cmisc07ra00tl5idd5kmkp3w0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pn1ibfjjletcnvu3hhfdp6ck",
"inchikey": "ZANPJXNYBVVNSD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(N)cc2)OC1(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07rb00to5idd63z0p0s6",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "rk6h88h8mwtxxzfytbc9h5qn",
"parentId": "cmisc07ra00tl5idd5kmkp3w0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rk6h88h8mwtxxzfytbc9h5qn",
"inchikey": "HDOUGSFASVGDCS-UHFFFAOYSA-N",
"smiles": "NCc1cccnc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07rb00tp5idd0jp4n0ym",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "jx7h9l9zz68icr64dbq7puq7",
"parentId": "cmisc07ra00tl5idd5kmkp3w0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jx7h9l9zz68icr64dbq7puq7",
"inchikey": "HCUYBXPSSCRKRF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OC(Cl)(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc07ra00tm5iddr4fl8vyw",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "v95t74sz5q41ale01tgaovnh",
"parentId": "cmisc07ra00tk5iddblu754ee",
"reactionStepId": "yy19cle3tf7pcaumpqbvz3fz",
"isLeaf": false,
"molecule": {
"id": "v95t74sz5q41ale01tgaovnh",
"inchikey": "NXPDFQGHEPOHIF-UHFFFAOYSA-N",
"smiles": "Ic1nn(CCN2CCCCC2)c2ccccc12"
},
"reactionStep": {
"id": "yy19cle3tf7pcaumpqbvz3fz",
"reactionHash": "0784efa415d5205156a0aa9e2f0d64225d1eaa1b2fc409fb2265e95801401edc",
"template": null,
"metadata": "{\"ID\":\"US20140349989A1;0399;1619463\",\"rsmi\":\"Cl[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1.[I:1][c:2]1[n:3][nH:4][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12>CN(C)C=O.Cl.O.[HH].[Na+]>[I:1][c:2]1[n:3][n:4]([CH2:5][CH2:6][N:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12\"}"
},
"children": [
{
"id": "cmisc07rb00tq5iddgr9ulzhs",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "vu2tc8y0n31dh0067xkepvd1",
"parentId": "cmisc07ra00tm5iddr4fl8vyw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vu2tc8y0n31dh0067xkepvd1",
"inchikey": "WNRWEBKEQARBKV-UHFFFAOYSA-N",
"smiles": "ClCCN1CCCCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07rb00tr5idd5k8gxn74",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "cmt2oskz7skuqr1p4io2h4q5",
"parentId": "cmisc07ra00tm5iddr4fl8vyw",
"reactionStepId": "psojk9eac48572rr6n1hyiw4",
"isLeaf": false,
"molecule": {
"id": "cmt2oskz7skuqr1p4io2h4q5",
"inchikey": "UDKYMMQGPNFWDA-UHFFFAOYSA-N",
"smiles": "Ic1n[nH]c2ccccc12"
},
"reactionStep": {
"id": "psojk9eac48572rr6n1hyiw4",
"reactionHash": "1b3f0439a99589d428f01503c1c18ed300d1073bdc7c2597dcecd1877d042d28",
"template": null,
"metadata": "{\"ID\":\"US20140349989A1;0398;1619462\",\"rsmi\":\"I[I:1].[cH:2]1[n:3][nH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12>CN(C)C=O.O.O=C(O)O.O=S(O)(O)=S.[K+].[K+].[Na+].[Na+]>[I:1][c:2]1[n:3][nH:4][c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]12\"}"
},
"children": [
{
"id": "cmisc07rb00ts5idd4jip96gr",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc07rb00tr5idd5k8gxn74",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07rb00tt5iddfhaovb7h",
"routeId": "cmisc07r900tj5idd815vcy7s",
"moleculeId": "ffwurs0lsach9hgptvg3k86o",
"parentId": "cmisc07rb00tr5idd5k8gxn74",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ffwurs0lsach9hgptvg3k86o",
"inchikey": "BAXOFTOLAUCFNW-UHFFFAOYSA-N",
"smiles": "c1ccc2n[nH]cc2c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}