Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nccc(-c3ccc(CCNCc4ccc5c(n4)NC(=O)CS5)cn3)c2n1
InChiKey
UZLBCGZTYPLEFO-UHFFFAOYSA-N
Route Content Hash
3d2a5976d083599b762e65f90adfc37cdf3f839a8048e6dc9b25bd06942bb613
Route Signature
355856001e6db88a575e16836e6ed3b245bf89c9be1cd3026b5c65aa227730b9
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07x301fe5iddzx5s9nqy",
"signature": "355856001e6db88a575e16836e6ed3b245bf89c9be1cd3026b5c65aa227730b9",
"contentHash": "3d2a5976d083599b762e65f90adfc37cdf3f839a8048e6dc9b25bd06942bb613",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07x301fd5iddzh3x074w",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01121",
"moleculeId": "iclqhnwoknhhofwnx1ptyfes",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "iclqhnwoknhhofwnx1ptyfes",
"inchikey": "UZLBCGZTYPLEFO-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(-c3ccc(CCNCc4ccc5c(n4)NC(=O)CS5)cn3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07x401ff5iddm5b5587w",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "iclqhnwoknhhofwnx1ptyfes",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004710A1;0180;419129\",\"rsmi\":\"O=[CH:18][c:19]1[n:20][c:21]2[c:22]([cH:23][cH:24]1)[S:25][CH2:26][C:27](=[O:28])[NH:29]2.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([CH2:15][CH2:16][NH2:17])[cH:30][n:31]3)[c:32]2[n:33]1>CCO.ClCCl.O=S(=O)(O)O.B.[Na+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([CH2:15][CH2:16][NH:17][CH2:18][c:19]4[n:20][c:21]5[c:22]([cH:23][cH:24]4)[S:25][CH2:26][C:27](=[O:28])[NH:29]5)[cH:30][n:31]3)[c:32]2[n:33]1\"}",
"molecule": {
"id": "iclqhnwoknhhofwnx1ptyfes",
"inchikey": "UZLBCGZTYPLEFO-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(-c3ccc(CCNCc4ccc5c(n4)NC(=O)CS5)cn3)c2n1"
},
"children": [
{
"id": "cmisc07x401fg5iddxzn9onme",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "zxj5u9fl79k3so5klno3z5od",
"parentId": "cmisc07x401ff5iddm5b5587w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004710A1;0179;419128\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([CH2:15][C:16]#[N:17])[cH:18][n:19]3)[c:20]2[n:21]1>B.C1CCOC1.C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([CH2:15][CH2:16][NH2:17])[cH:18][n:19]3)[c:20]2[n:21]1\"}",
"molecule": {
"id": "zxj5u9fl79k3so5klno3z5od",
"inchikey": "BFLNFGLXTWIZSH-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(-c3ccc(CCN)cn3)c2n1"
},
"children": [
{
"id": "cmisc07x501fi5iddtmmrkwgr",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "nraf4y67u5s2ehjoonmszvc2",
"parentId": "cmisc07x401fg5iddxzn9onme",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004710A1;0178;419127\",\"rsmi\":\"Br[CH2:15][c:14]1[cH:13][cH:12][c:11](-[c:10]2[cH:9][cH:8][n:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[n:21][c:20]32)[n:19][cH:18]1.[CH:16]#[N:17]>CCO.O.[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][c:14]([CH2:15][C:16]#[N:17])[cH:18][n:19]3)[c:20]2[n:21]1\"}",
"molecule": {
"id": "nraf4y67u5s2ehjoonmszvc2",
"inchikey": "VPRLODMDCJOONC-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(-c3ccc(CC#N)cn3)c2n1"
},
"children": [
{
"id": "cmisc07x501fk5idda3qkhsju",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc07x501fi5iddtmmrkwgr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc07x501fl5iddup053kqi",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "voef7hl2onjuwcfl0pro97ro",
"parentId": "cmisc07x501fi5iddtmmrkwgr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004710A1;0177;419126\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[CH3:1][O:2][c:3]1[n:4][c:5]2[c:6](-[c:7]3[n:8][cH:9][c:10]([CH3:11])[cH:13][cH:14]3)[cH:15][cH:16][n:17][c:18]2[cH:19][cH:20]1>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][O:2][c:3]1[n:4][c:5]2[c:6](-[c:7]3[n:8][cH:9][c:10]([CH2:11][Br:12])[cH:13][cH:14]3)[cH:15][cH:16][n:17][c:18]2[cH:19][cH:20]1\"}",
"molecule": {
"id": "voef7hl2onjuwcfl0pro97ro",
"inchikey": "FXYCEEGLMDGDII-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(-c3ccc(CBr)cn3)c2n1"
},
"children": [
{
"id": "cmisc07x501fn5iddjl1jg1l9",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "jphdj41cb59ldnq06kfvaxug",
"parentId": "cmisc07x501fl5iddup053kqi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jphdj41cb59ldnq06kfvaxug",
"inchikey": "NFGSWWBTBKUUPK-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(-c3ccc(C)cn3)c2n1"
},
"children": []
},
{
"id": "cmisc07x501fo5iddajc5i12z",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc07x501fl5iddup053kqi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc07x401fh5iddn216cvn2",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "cdy1pco1w0c6h0apsac9mmu3",
"parentId": "cmisc07x401ff5iddm5b5587w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004710A1;0142;419104\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2>C1CCOC1.ClCCl.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2\"}",
"molecule": {
"id": "cdy1pco1w0c6h0apsac9mmu3",
"inchikey": "VEPGNAIYGRUSIA-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2c(n1)NC(=O)CS2"
},
"children": [
{
"id": "cmisc07x501fj5idd1a5sbyho",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "plf6fs1ive9vtyae45n1coe0",
"parentId": "cmisc07x401fh5iddn216cvn2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004710A1;0141;419103\",\"rsmi\":\"O=[C:9]([c:8]1[n:7][c:6]2[c:5]([cH:12][cH:11]1)[S:4][CH2:3][C:2](=[O:1])[NH:13]2)[OH:10]>C1CCOC1.CC(C)COC(=O)Cl.CCN(CC)CC>[O:1]=[C:2]1[CH2:3][S:4][c:5]2[c:6]([n:7][c:8]([CH2:9][OH:10])[cH:11][cH:12]2)[NH:13]1\"}",
"molecule": {
"id": "plf6fs1ive9vtyae45n1coe0",
"inchikey": "QKCZJBYIJRYYFB-UHFFFAOYSA-N",
"smiles": "O=C1CSc2ccc(CO)nc2N1"
},
"children": [
{
"id": "cmisc07x501fm5iddbkvlm1i5",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "zk28poh8kt326go9nc1orxpz",
"parentId": "cmisc07x501fj5idd1a5sbyho",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004710A1;0140;419102\",\"rsmi\":\"C[O:11][C:9]([c:8]1[n:7][c:6]2[c:5]([cH:13][cH:12]1)[S:4][CH2:3][C:2](=[O:1])[NH:14]2)=[O:10]>C1COCCO1.O.[Na+].O>[O:1]=[C:2]1[CH2:3][S:4][c:5]2[c:6]([n:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[NH:14]1\"}",
"molecule": {
"id": "zk28poh8kt326go9nc1orxpz",
"inchikey": "SZHYPQDQYNLZJP-UHFFFAOYSA-N",
"smiles": "O=C1CSc2ccc(C(=O)O)nc2N1"
},
"children": [
{
"id": "cmisc07x501fp5iddtrbm7cgv",
"routeId": "cmisc07x301fe5iddzx5s9nqy",
"moleculeId": "s0u34jrvhplc84jxr9wxjwx1",
"parentId": "cmisc07x501fm5iddbkvlm1i5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s0u34jrvhplc84jxr9wxjwx1",
"inchikey": "UIAHQILQYROVCF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(n1)NC(=O)CS2"
},
"children": []
}
]
}
]
}
]
}
]
}
}