Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(C)c3[nH]2)S1
InChiKey
XSVHTPVAQUXSQK-UHFFFAOYSA-N
Route Signature
6eab4a3605abf0678250177f7f1c7b3060e6c0c603c3a0bffa49dd09911017b7
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aqr036z7qddc8pj24hm",
"signature": "6eab4a3605abf0678250177f7f1c7b3060e6c0c603c3a0bffa49dd09911017b7",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aqr036y7qddudztiuul",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06564",
"moleculeId": "veji0azume9vecl7bse4i86x",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "veji0azume9vecl7bse4i86x",
"inchikey": "XSVHTPVAQUXSQK-UHFFFAOYSA-N",
"smiles": "CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(C)c3[nH]2)S1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aqs03707qdd2h59czi9",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "veji0azume9vecl7bse4i86x",
"parentId": null,
"reactionStepId": "n32m7mkhsrszp2fsnvzqeoq2",
"isLeaf": false,
"molecule": {
"id": "veji0azume9vecl7bse4i86x",
"inchikey": "XSVHTPVAQUXSQK-UHFFFAOYSA-N",
"smiles": "CNC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(C)c3[nH]2)S1"
},
"reactionStep": {
"id": "n32m7mkhsrszp2fsnvzqeoq2",
"reactionHash": "68fb45acfd167d9ed4895c093a21dd5e5044fd6f8242113eb19ecce2d988a19c",
"template": null,
"metadata": "{\"ID\":\"US20120035163A1;1280;1176703\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][N:8]=[C:9]([c:10]2[cH:11][c:12]3[cH:13][c:14]([O:15][c:16]4[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]4)[cH:26][c:27]([CH3:28])[c:29]3[nH:30]2)[S:31]1.[CH3:1][NH2:2]>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.O.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][CH:6]1[CH2:7][N:8]=[C:9]([c:10]2[cH:11][c:12]3[cH:13][c:14]([O:15][c:16]4[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]4)[cH:26][c:27]([CH3:28])[c:29]3[nH:30]2)[S:31]1\"}"
},
"children": [
{
"id": "cmisc0aqs03717qddnw5ys7px",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0aqs03707qdd2h59czi9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aqt03727qdd7sh4p0jj",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "bpblk27qwa7s4lh0ilaxhkoq",
"parentId": "cmisc0aqs03707qdd2h59czi9",
"reactionStepId": "ns74iwuqfgmufp6vq3gwchuj",
"isLeaf": false,
"molecule": {
"id": "bpblk27qwa7s4lh0ilaxhkoq",
"inchikey": "RQJDXPVYWZJALK-UHFFFAOYSA-N",
"smiles": "Cc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12"
},
"reactionStep": {
"id": "ns74iwuqfgmufp6vq3gwchuj",
"reactionHash": "8441e926a2d08eb1388c34be82d6cb052f2589d1cf170c92d8d1b99be6259753",
"template": null,
"metadata": "{\"ID\":\"US20120035163A1;1272;1176701\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][CH:9]1[CH2:8][N:7]=[C:6]([c:5]2[nH:4][c:3]3[c:2]([CH3:1])[cH:30][c:18]([O:19][c:20]4[cH:21][cH:22][c:23]([S:24]([CH3:25])(=[O:26])=[O:27])[n:28][cH:29]4)[cH:17][c:16]3[cH:15]2)[S:14]1)=[O:12]>C1CCOC1.CO.[K+].O>[CH3:1][c:2]1[c:3]2[nH:4][c:5]([C:6]3=[N:7][CH2:8][CH:9]([CH2:10][C:11](=[O:12])[OH:13])[S:14]3)[cH:15][c:16]2[cH:17][c:18]([O:19][c:20]2[cH:21][cH:22][c:23]([S:24]([CH3:25])(=[O:26])=[O:27])[n:28][cH:29]2)[cH:30]1\"}"
},
"children": [
{
"id": "cmisc0aqt03737qdds3lolgx2",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "nptsn6fr2fnexs4t4nzdimx6",
"parentId": "cmisc0aqt03727qdd7sh4p0jj",
"reactionStepId": "m3jl48axh94ux9dx4qz4blje",
"isLeaf": false,
"molecule": {
"id": "nptsn6fr2fnexs4t4nzdimx6",
"inchikey": "KZKZDBUOXOGGQN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(C)c3[nH]2)S1"
},
"reactionStep": {
"id": "m3jl48axh94ux9dx4qz4blje",
"reactionHash": "5de2d401a3385f489c5b1f78afe2bb4ce5d4390708f59465a9f4ac6ab526f8cc",
"template": null,
"metadata": "{\"ID\":\"US20120035163A1;1268;1176700\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH3:8].[NH2:9][C:10]([c:11]1[cH:12][c:13]2[cH:14][c:15]([O:16][c:17]3[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]3)[cH:27][c:28]([CH3:29])[c:30]2[nH:31]1)=[S:32]>C1CCOC1.CCCCP(CCCC)CCCC.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][N:9]=[C:10]([c:11]2[cH:12][c:13]3[cH:14][c:15]([O:16][c:17]4[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]4)[cH:27][c:28]([CH3:29])[c:30]3[nH:31]2)[S:32]1\"}"
},
"children": [
{
"id": "cmisc0aqt03747qddjnlbcbpl",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "oh2qp3xg02ygkz181vos4sns",
"parentId": "cmisc0aqt03737qdds3lolgx2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oh2qp3xg02ygkz181vos4sns",
"inchikey": "FCJJZKCJURDYNF-UHFFFAOYSA-N",
"smiles": "CC#CC(=O)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aqt03757qddm314ek4u",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "w2pk3oja7vi0lm56vhmzk4hk",
"parentId": "cmisc0aqt03737qdds3lolgx2",
"reactionStepId": "rwxub6nnszzzszq3hrp2jzfs",
"isLeaf": false,
"molecule": {
"id": "w2pk3oja7vi0lm56vhmzk4hk",
"inchikey": "JEVGRQUNMLUQLK-UHFFFAOYSA-N",
"smiles": "Cc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12"
},
"reactionStep": {
"id": "rwxub6nnszzzszq3hrp2jzfs",
"reactionHash": "ad246d290ab02c7362edae1d15801df65df78321df905c2a17c22a1097c6c037",
"template": null,
"metadata": "{\"ID\":\"US20120035163A1;0974;1176643\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:8])S2)cc1.O=[C:6]([c:5]1[nH:4][c:3]2[c:2]([CH3:1])[cH:24][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[n:22][cH:23]3)[cH:11][c:10]2[cH:9]1)[NH2:7]>C1CCOC1>[CH3:1][c:2]1[c:3]2[nH:4][c:5]([C:6]([NH2:7])=[S:8])[cH:9][c:10]2[cH:11][c:12]([O:13][c:14]2[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[n:22][cH:23]2)[cH:24]1\"}"
},
"children": [
{
"id": "cmisc0aqt03767qdd0iicwxuc",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisc0aqt03757qddm314ek4u",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aqt03777qdd06fh6lls",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "su0ornk3l9gt80tdpsyhx7rq",
"parentId": "cmisc0aqt03757qddm314ek4u",
"reactionStepId": "cqsa0zvw54zfxg9fvjikoeam",
"isLeaf": false,
"molecule": {
"id": "su0ornk3l9gt80tdpsyhx7rq",
"inchikey": "MHHRUXXHTRMWGE-UHFFFAOYSA-N",
"smiles": "Cc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=O)[nH]c12"
},
"reactionStep": {
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"reactionHash": "e5e4356ea519cd6de63f31dbedcc07bd54e76b370c65d7cba9c0f1a2f13dd239",
"template": null,
"metadata": "{\"ID\":\"US20120035163A1;0972;1176642\",\"rsmi\":\"O[C:6]([c:5]1[nH:4][c:3]2[c:2]([CH3:1])[cH:24][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[n:22][cH:23]3)[cH:11][c:10]2[cH:9]1)=[O:8].[NH3:7]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]2[nH:4][c:5]([C:6]([NH2:7])=[O:8])[cH:9][c:10]2[cH:11][c:12]([O:13][c:14]2[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[n:22][cH:23]2)[cH:24]1\"}"
},
"children": [
{
"id": "cmisc0aqt03787qddjb9cx7tq",
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"moleculeId": "redh0xrz4st9cdpnzj8b0irh",
"parentId": "cmisc0aqt03777qdd06fh6lls",
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"molecule": {
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"smiles": "Cc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(=O)O)[nH]c12"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20120035163A1;0970;1176641\",\"rsmi\":\"CC[O:8][C:6]([c:5]1[nH:4][c:3]2[c:2]([CH3:1])[cH:24][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[n:22][cH:23]3)[cH:11][c:10]2[cH:9]1)=[O:7]>C1CCOC1.CO.[K+].O>[CH3:1][c:2]1[c:3]2[nH:4][c:5]([C:6](=[O:7])[OH:8])[cH:9][c:10]2[cH:11][c:12]([O:13][c:14]2[cH:15][cH:16][c:17]([S:18]([CH3:19])(=[O:20])=[O:21])[n:22][cH:23]2)[cH:24]1\"}"
},
"children": [
{
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"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "pwzkght6gcs607h2ohhahp6u",
"parentId": "cmisc0aqt03787qddjb9cx7tq",
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"isLeaf": true,
"molecule": {
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"inchikey": "RWWHOUXLTRNFQU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(Oc3ccc(S(C)(=O)=O)nc3)cc(C)c2[nH]1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0aqt03797qddtqwnp577",
"routeId": "cmisc0aqr036z7qddc8pj24hm",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0aqt03777qdd06fh6lls",
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"molecule": {
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"smiles": "N"
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"children": []
}
]
}
]
}
]
}
]
}
]
}
}