Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCc2ccc(F)cc2NC(=O)C1
InChiKey
VTNZMBJCYKLOAZ-UHFFFAOYSA-N
Route Signature
15265d0baf647a19b426f6cf90dc0a33c8eb2eb766de5cd1d74603a249d7d29f
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00i1039n19ddls5tphj3",
"signature": "15265d0baf647a19b426f6cf90dc0a33c8eb2eb766de5cd1d74603a249d7d29f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00i1039m19dd0rg7tty6",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00269",
"moleculeId": "jrt5qws1n6803ahhjd126634",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jrt5qws1n6803ahhjd126634",
"inchikey": "VTNZMBJCYKLOAZ-UHFFFAOYSA-N",
"smiles": "CN1CCc2ccc(F)cc2NC(=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00i2039o19dd02nsn76z",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "jrt5qws1n6803ahhjd126634",
"parentId": null,
"reactionStepId": "h4dfd048fwte4yab679z441j",
"isLeaf": false,
"molecule": {
"id": "jrt5qws1n6803ahhjd126634",
"inchikey": "VTNZMBJCYKLOAZ-UHFFFAOYSA-N",
"smiles": "CN1CCc2ccc(F)cc2NC(=O)C1"
},
"reactionStep": {
"id": "h4dfd048fwte4yab679z441j",
"reactionHash": "6c2e541190f8f17c322e8242e696b43201dfbe93e5136d5cd91db3ebdf328f49",
"template": null,
"metadata": "{\"ID\":\"US20040034005A1;0236;132713\",\"rsmi\":\"O=[N+:12]([O-])[c:6]1[c:5]([CH2:4][CH2:3][N:2]([CH3:1])[CH2:15][C:13](O)=[O:14])[cH:11][cH:10][c:8]([F:9])[cH:7]1>C(=NC1CCCCC1)=NC1CCCCC1.CO.[H][H].[Pt]>[CH3:1][N:2]1[CH2:3][CH2:4][c:5]2[c:6]([cH:7][c:8]([F:9])[cH:10][cH:11]2)[NH:12][C:13](=[O:14])[CH2:15]1\"}"
},
"children": [
{
"id": "cmisc00i3039p19ddoq81zt2v",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "wpw4nm0mjzymm5es2vib69rs",
"parentId": "cmisc00i2039o19dd02nsn76z",
"reactionStepId": "m44m6g6vqit8fk9kawvx7ip9",
"isLeaf": false,
"molecule": {
"id": "wpw4nm0mjzymm5es2vib69rs",
"inchikey": "GAQNHAPFVBRWLG-UHFFFAOYSA-N",
"smiles": "CN(CCc1ccc(F)cc1[N+](=O)[O-])CC(=O)O"
},
"reactionStep": {
"id": "m44m6g6vqit8fk9kawvx7ip9",
"reactionHash": "f8179b1a0fb41be743cff67fb54953f8ccbc54cb61ede9ed73081a3bce155b67",
"template": null,
"metadata": "{\"ID\":\"US20040034005A1;0235;132712\",\"rsmi\":\"CC[O:18][C:16]([CH2:15][N:2]([CH3:1])[CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1)=[O:17]>Br.CC#N>[CH3:1][N:2]([CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1)[CH2:15][C:16](=[O:17])[OH:18]\"}"
},
"children": [
{
"id": "cmisc00i3039q19ddcft69zr7",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "zfpl94d837ziynrcu2z2a6xd",
"parentId": "cmisc00i3039p19ddoq81zt2v",
"reactionStepId": "bf34nfhbd4ga65ij6jvyua61",
"isLeaf": false,
"molecule": {
"id": "zfpl94d837ziynrcu2z2a6xd",
"inchikey": "ZHAOXJRHBPIUQC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN(C)CCc1ccc(F)cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "bf34nfhbd4ga65ij6jvyua61",
"reactionHash": "bbe8ded2d4ab8bff7c0cf69806775864f626bd6126bcabfb770b06439a49711c",
"template": null,
"metadata": "{\"ID\":\"US20040034005A1;0234;132711\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH:7]([CH3:8])[CH2:9][CH2:10][c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]([F:18])[cH:19][cH:20]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][N:7]([CH3:8])[CH2:9][CH2:10][c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]([F:18])[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc00i3039r19dd5uavzjs2",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc00i3039q19ddcft69zr7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00i3039s19ddhrmqu9px",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "qv78r0yuo1fvwyq84nw23vdc",
"parentId": "cmisc00i3039q19ddcft69zr7",
"reactionStepId": "llngjbdjenz2jus2yqhcexzl",
"isLeaf": false,
"molecule": {
"id": "qv78r0yuo1fvwyq84nw23vdc",
"inchikey": "UIGDKZUHSCIUFU-UHFFFAOYSA-N",
"smiles": "CNCCc1ccc(F)cc1[N+](=O)[O-]"
},
"reactionStep": {
"id": "llngjbdjenz2jus2yqhcexzl",
"reactionHash": "79fef749b0aa965bb1cd70729bdce2e9e4c318f8573627f093e2d79f78765258",
"template": null,
"metadata": "{\"ID\":\"US20040034005A1;0233;132710\",\"rsmi\":\"Br[CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1.[CH3:1][NH2:2]>C1CCOC1>[CH3:1][NH:2][CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc00i3039t19ddwzygw6ok",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc00i3039s19ddhrmqu9px",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00i3039u19dd0kbsgned",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "b41m3zlcklujpq8ufyypm8xu",
"parentId": "cmisc00i3039s19ddhrmqu9px",
"reactionStepId": "b3csim72ekmlpcsod5vejdi0",
"isLeaf": false,
"molecule": {
"id": "b41m3zlcklujpq8ufyypm8xu",
"inchikey": "YIXZYPAWKOJADQ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)ccc1CCBr"
},
"reactionStep": {
"id": "b3csim72ekmlpcsod5vejdi0",
"reactionHash": "deeb0a48395c52bee5e238af7a351ea1edcff43a5d3c1608633a9dcdd8b3d267",
"template": null,
"metadata": "{\"ID\":\"US20040034005A1;0232;132709\",\"rsmi\":\"BrC(Br)(Br)[Br:8].O[CH2:7][CH2:6][c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:13][c:11]([F:12])[cH:10][cH:9]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([CH2:6][CH2:7][Br:8])[cH:9][cH:10][c:11]([F:12])[cH:13]1\"}"
},
"children": [
{
"id": "cmisc00i3039v19ddbhauhlzr",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc00i3039u19dd0kbsgned",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00i4039w19ddx17k6i8r",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "pudhsrw0sl1ordde4dm3bm39",
"parentId": "cmisc00i3039u19dd0kbsgned",
"reactionStepId": "w1jeiujhd4uv7lnerhoxztnv",
"isLeaf": false,
"molecule": {
"id": "pudhsrw0sl1ordde4dm3bm39",
"inchikey": "ORYNFHRBOIYIPE-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)ccc1CCO"
},
"reactionStep": {
"id": "w1jeiujhd4uv7lnerhoxztnv",
"reactionHash": "ffb154b15a4b044c09655ecbb03d9ffe859c3743de28d31b5efecae2fdf2e7ce",
"template": null,
"metadata": "{\"ID\":\"US20040034005A1;0231;132708\",\"rsmi\":\"[CH2:7]=[O:8].[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([CH3:6])[cH:9][cH:10][c:11]([F:12])[cH:13]1>CCO.CS(C)=O.Cl.O.[K+].O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([CH2:6][CH2:7][OH:8])[cH:9][cH:10][c:11]([F:12])[cH:13]1\"}"
},
"children": [
{
"id": "cmisc00i4039x19ddlnn4va2w",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc00i4039w19ddx17k6i8r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00i4039y19ddhbyvqphv",
"routeId": "cmisc00i1039n19ddls5tphj3",
"moleculeId": "ntf306idy7cihwh0h5avaaw3",
"parentId": "cmisc00i4039w19ddx17k6i8r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ntf306idy7cihwh0h5avaaw3",
"inchikey": "SKWTUNAAJNDEIK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(F)cc1[N+](=O)[O-]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}