Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00kw03la19ddka3953vk",
"signature": "9341c3aa625a3cd897c7eba49c7758306d00b85b1500759dddef511f37ccb120",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kw03l919dd67w8pijh",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00975",
"moleculeId": "kvs5b7f1caf9f0j7xopitjb1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kvs5b7f1caf9f0j7xopitjb1",
"inchikey": "HTBLBHHGZZBQSS-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C3=NOC4(CCCCC4)C3)cnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kx03lb19ddvkg9seaq",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "kvs5b7f1caf9f0j7xopitjb1",
"parentId": null,
"reactionStepId": "wy3imwubhhrbpouk2hd79xfj",
"isLeaf": false,
"molecule": {
"id": "kvs5b7f1caf9f0j7xopitjb1",
"inchikey": "HTBLBHHGZZBQSS-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C3=NOC4(CCCCC4)C3)cnc21"
},
"reactionStep": {
"id": "wy3imwubhhrbpouk2hd79xfj",
"reactionHash": "1b995a451d102abb41633022401e3ae77cfbd20e7957eae10e934308c6c39bbd",
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0109;827832\",\"rsmi\":\"[C:14]1(=[CH2:20])[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]1[n:8][cH:9][c:10]([CH:11]=[N:12][OH:13])[c:21]2[NH:22][CH:23]1[CH2:24][CH2:25]1>C1CCOC1.[Na+].OCl>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]1[n:8][cH:9][c:10]([C:11]1=[N:12][O:13][C:14]3([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[CH2:20]1)[c:21]2[NH:22][CH:23]1[CH2:24][CH2:25]1\"}"
},
"children": [
{
"id": "cmisc00kx03lc19ddm5adutm0",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "fquyr1brxqrgm7gqy5cey4do",
"parentId": "cmisc00kx03lb19ddvkg9seaq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fquyr1brxqrgm7gqy5cey4do",
"inchikey": "YULMNMJFAZWLLN-UHFFFAOYSA-N",
"smiles": "C=C1CCCCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00kx03ld19ddtookwgkv",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "x2wm3wbfbxae9ips2ylq4h3g",
"parentId": "cmisc00kx03lb19ddvkg9seaq",
"reactionStepId": "yvftkuxxvrq9wlc1a1anaci2",
"isLeaf": false,
"molecule": {
"id": "x2wm3wbfbxae9ips2ylq4h3g",
"inchikey": "HBWKCUWXXHRWAO-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C=NO)cnc21"
},
"reactionStep": {
"id": "yvftkuxxvrq9wlc1a1anaci2",
"reactionHash": "854038524e4a623452018db6c3b6bea7c092383c631009fb4804af150dfe5572",
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0104;827831\",\"rsmi\":\"O=[CH:13][c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:18]2[n:17][cH:16]1.[NH2:14][OH:15]>CC(=O)O.CCO.Cl.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([CH:13]=[N:14][OH:15])[cH:16][n:17][c:18]12\"}"
},
"children": [
{
"id": "cmisc00kx03le19ddq0vbnflm",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "ujnn87xp8lavf9o0cj2v6apc",
"parentId": "cmisc00kx03ld19ddtookwgkv",
"reactionStepId": "qdo2vxrd3oznc8qjj65ewuhv",
"isLeaf": false,
"molecule": {
"id": "ujnn87xp8lavf9o0cj2v6apc",
"inchikey": "KAFIDEYOEYNCFW-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C=O)cnc21"
},
"reactionStep": {
"id": "qdo2vxrd3oznc8qjj65ewuhv",
"reactionHash": "17a0002a363cf270458a83e44681d0e0897c420415a88021205adf80e4b43560",
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0099;827830\",\"rsmi\":\"CON(C)[C:13]([c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:17]2[n:16][cH:15]1)=[O:14]>COCCO[AlH]OCCOC.Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([CH:13]=[O:14])[cH:15][n:16][c:17]12\"}"
},
"children": [
{
"id": "cmisc00kx03lg19ddyyzjhp9c",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "rgy6j0sxrxqi0n14f0whaidp",
"parentId": "cmisc00kx03le19ddq0vbnflm",
"reactionStepId": "nwj7envowde6y4r7lgoq6s20",
"isLeaf": false,
"molecule": {
"id": "rgy6j0sxrxqi0n14f0whaidp",
"inchikey": "RNYKJZDYJNBQKR-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C(=O)N(C)OC)cnc21"
},
"reactionStep": {
"id": "nwj7envowde6y4r7lgoq6s20",
"reactionHash": "c448b30612e3cef753c29ba317c1cdc4326a92b5ea46c038d7104dbcc0767584",
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0094;827829\",\"rsmi\":\"O[C:13]([c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:21]2[n:20][cH:19]1)=[O:14].[NH:15]([CH3:16])[O:17][CH3:18]>CCN=C=NCCCN(C)C.CN(C)C=O.CN1CCOCC1.Cl.Cl.O.Oc1cccc2[nH]nnc12>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([C:13](=[O:14])[N:15]([CH3:16])[O:17][CH3:18])[cH:19][n:20][c:21]12\"}"
},
"children": [
{
"id": "cmisc00kx03lh19ddfil2tf86",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "na78rtteegy6l8nuldlk514m",
"parentId": "cmisc00kx03lg19ddyyzjhp9c",
"reactionStepId": "cokycx82sr4j06nm9mce6smw",
"isLeaf": false,
"molecule": {
"id": "na78rtteegy6l8nuldlk514m",
"inchikey": "GWFMYGFZLDQWHP-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C(=O)O)cnc21"
},
"reactionStep": {
"id": "cokycx82sr4j06nm9mce6smw",
"reactionHash": "f382a64cf503a71a2786927b0e12390d2c3f6361692e15049331bcf73b8f306a",
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0089;827828\",\"rsmi\":\"CC[O:15][C:13]([c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:18]2[n:17][cH:16]1)=[O:14]>CCO.O.[Na+].O>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([C:13](=[O:14])[OH:15])[cH:16][n:17][c:18]12\"}"
},
"children": [
{
"id": "cmisc00kx03lj19ddrmk64uu3",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "bfw62nqimpwale350lxp269n",
"parentId": "cmisc00kx03lh19ddfil2tf86",
"reactionStepId": "fur5mmeryzfrwopqdab88b12",
"isLeaf": false,
"molecule": {
"id": "bfw62nqimpwale350lxp269n",
"inchikey": "BGAIHLXXDKWJJX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1NC1CC1"
},
"reactionStep": {
"id": "fur5mmeryzfrwopqdab88b12",
"reactionHash": "b3939ee9a2fe52cd4021ade1f49f4ae07c593f25cf0c951a4948964e8639f212",
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0084;827827\",\"rsmi\":\"Cl[c:11]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][n:8][c:9]2[c:10]1[cH:16][n:17][n:18]2[CH2:19][CH3:20].[NH2:12][CH:13]1[CH2:14][CH2:15]1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]2[c:10]([c:11]1[NH:12][CH:13]1[CH2:14][CH2:15]1)[cH:16][n:17][n:18]2[CH2:19][CH3:20]\"}"
},
"children": [
{
"id": "cmisc00ky03lk19ddh68w0ldm",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "k69tbu1aeqnwlh2yibtvry3s",
"parentId": "cmisc00kx03lj19ddrmk64uu3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "k69tbu1aeqnwlh2yibtvry3s",
"inchikey": "RCQMGWFLFNPCJC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ky03ll19ddu1sd9rzk",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisc00kx03lj19ddrmk64uu3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00kx03li19dddecwnq3w",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisc00kx03lg19ddyyzjhp9c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00kx03lf19dd8ac5jrk8",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00kx03ld19ddtookwgkv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}SMILES
CCn1ncc2c(NC3CC3)c(C3=NOC4(CCCCC4)C3)cnc21
InChiKey
HTBLBHHGZZBQSS-UHFFFAOYSA-N
Route Signature
9341c3aa625a3cd897c7eba49c7758306d00b85b1500759dddef511f37ccb120