Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1
InChiKey
FSLONWVRMTTYPU-UHFFFAOYSA-N
Route Signature
1bc01e7e63ba9d1cc73174a98de3d9aa24e47eb961d28fadf1cd9c18e37ab93f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzwy00yx19dde88gk59k",
"signature": "1bc01e7e63ba9d1cc73174a98de3d9aa24e47eb961d28fadf1cd9c18e37ab93f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cuz00msa8ddvdxw8w3m",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08698",
"moleculeId": "ecvgsx08f0n75s4smeqy6lte",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ecvgsx08f0n75s4smeqy6lte",
"inchikey": "FSLONWVRMTTYPU-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzwz00yy19dd9ycflwww",
"routeId": "cmisbzzwy00yx19dde88gk59k",
"moleculeId": "ecvgsx08f0n75s4smeqy6lte",
"parentId": null,
"reactionStepId": "agcixhozc3aie6jh66aawe9p",
"isLeaf": false,
"molecule": {
"id": "ecvgsx08f0n75s4smeqy6lte",
"inchikey": "FSLONWVRMTTYPU-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(N2CCC2)c(Cl)c1"
},
"reactionStep": {
"id": "agcixhozc3aie6jh66aawe9p",
"reactionHash": "82b574e62ed09d8225062a33ec36febd4f55130ef1065f095a927537bbd8d712",
"template": null,
"metadata": "{\"ID\":\"US20150259327A1;0339;1751752\",\"rsmi\":\"F[c:10]1[c:8]([Cl:9])[cH:7][c:6]([O:5][c:4]2[c:3]([C:2]#[N:1])[cH:31][c:19]([S:20](=[O:21])(=[O:22])[NH:23][c:24]3[n:25][cH:26][c:27]([F:28])[cH:29][cH:30]3)[cH:18][cH:17]2)[cH:16][n:15]1.[NH:11]1[CH2:12][CH2:13][CH2:14]1>CS(C)=O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([N:11]3[CH2:12][CH2:13][CH2:14]3)[n:15][cH:16]2)[cH:17][cH:18][c:19]([S:20](=[O:21])(=[O:22])[NH:23][c:24]2[n:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:31]1\"}"
},
"children": [
{
"id": "cmisbzzwz00yz19ddd4sms076",
"routeId": "cmisbzzwy00yx19dde88gk59k",
"moleculeId": "otcpnqwlb9waih9tem26xhpj",
"parentId": "cmisbzzwz00yy19dd9ycflwww",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "otcpnqwlb9waih9tem26xhpj",
"inchikey": "HONIICLYMWZJFZ-UHFFFAOYSA-N",
"smiles": "C1CNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzx000z019ddhri8r0u1",
"routeId": "cmisbzzwy00yx19dde88gk59k",
"moleculeId": "v9ijd33yjfo4u2euf0807ayd",
"parentId": "cmisbzzwz00yy19dd9ycflwww",
"reactionStepId": "ls5xjvmg5xl9biggxy0e1t7k",
"isLeaf": false,
"molecule": {
"id": "v9ijd33yjfo4u2euf0807ayd",
"inchikey": "WUNOURIWQLGIDO-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cnc(F)c(Cl)c1"
},
"reactionStep": {
"id": "ls5xjvmg5xl9biggxy0e1t7k",
"reactionHash": "b89d57942f3e80a31433781cd3768a6ed3ecd0866965a30c21ff533bcc4b4c40",
"template": null,
"metadata": "{\"ID\":\"US20150259327A1;0336;1751751\",\"rsmi\":\"F[c:4]1[c:3]([C:2]#[N:1])[cH:28][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[n:22][cH:23][c:24]([F:25])[cH:26][cH:27]2)[cH:15][cH:14]1.[OH:5][c:6]1[cH:7][c:8]([Cl:9])[c:10]([F:11])[n:12][cH:13]1>>[N:1]#[C:2][c:3]1[c:4]([O:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([F:11])[n:12][cH:13]2)[cH:14][cH:15][c:16]([S:17](=[O:18])(=[O:19])[NH:20][c:21]2[n:22][cH:23][c:24]([F:25])[cH:26][cH:27]2)[cH:28]1\"}"
},
"children": [
{
"id": "cmisbzzx000z119ddtwanl87h",
"routeId": "cmisbzzwy00yx19dde88gk59k",
"moleculeId": "hfya2p4b7dav5y6oth0uuj88",
"parentId": "cmisbzzx000z019ddhri8r0u1",
"reactionStepId": "vj0h3pr59sfrk6cj33uvi08b",
"isLeaf": false,
"molecule": {
"id": "hfya2p4b7dav5y6oth0uuj88",
"inchikey": "GFYWXIIGCSEULX-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1F"
},
"reactionStep": {
"id": "vj0h3pr59sfrk6cj33uvi08b",
"reactionHash": "8d593c4c5686599736acf5ca9b098c2d994cd4fb14ec43d49bc8bc6459827016",
"template": null,
"metadata": "{\"ID\":\"US20150259327A1;0406;1751756\",\"rsmi\":\"Cl[S:9]([c:8]1[cH:7][cH:6][c:4]([F:5])[c:3]([C:2]#[N:1])[cH:20]1)(=[O:10])=[O:11].[NH2:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1>ClCCl.c1ccncc1>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[cH:20]1\"}"
},
"children": [
{
"id": "cmisbzzx000z319dd5w208suu",
"routeId": "cmisbzzwy00yx19dde88gk59k",
"moleculeId": "b6sytdpuspey3b65xu7svd2y",
"parentId": "cmisbzzx000z119ddtwanl87h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b6sytdpuspey3b65xu7svd2y",
"inchikey": "KDVZADPGGPBAAK-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(S(=O)(=O)Cl)ccc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzx100z419ddvs87jlb8",
"routeId": "cmisbzzwy00yx19dde88gk59k",
"moleculeId": "o24ech9pszd2b8qyo8ua2clm",
"parentId": "cmisbzzx000z119ddtwanl87h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "o24ech9pszd2b8qyo8ua2clm",
"inchikey": "YJTXQLYMECWULH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cn1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzx000z219ddvdhgkylg",
"routeId": "cmisbzzwy00yx19dde88gk59k",
"moleculeId": "t33e0dnstrdnf02y96pzm5q3",
"parentId": "cmisbzzx000z019ddhri8r0u1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "t33e0dnstrdnf02y96pzm5q3",
"inchikey": "IETLNKVWDZYCPN-UHFFFAOYSA-N",
"smiles": "Oc1cnc(F)c(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}