Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2F)CC1
InChiKey
SMTCMAHEFDSMPT-DEOSSOPVSA-N
Route Content Hash
9389d896a19a132562a431bcd7515251617b76eb283f8e9de65bc49bb1782910
Route Signature
d001c90c943302813c0570730cda17a334c3d5bd3dffa2747b339b2cc100830b
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ps00o75iddny4uqpbb",
"signature": "d001c90c943302813c0570730cda17a334c3d5bd3dffa2747b339b2cc100830b",
"contentHash": "9389d896a19a132562a431bcd7515251617b76eb283f8e9de65bc49bb1782910",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pr00o65idd4q5au11t",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01174",
"moleculeId": "q01rnccwojh9fs3h6xn9cfon",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "q01rnccwojh9fs3h6xn9cfon",
"inchikey": "SMTCMAHEFDSMPT-DEOSSOPVSA-N",
"smiles": "CN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ps00o85iddnexqpgau",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "q01rnccwojh9fs3h6xn9cfon",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259350A1;0191;1752764\",\"rsmi\":\"O=[CH:6][c:7]1[c:8]([F:9])[cH:10][c:11](-[c:12]2[cH:13][n:14][c:15]([N:16]3[CH2:17][CH2:18][O:19][C@H:20]([CH2:21][n:22]4[n:23][n:24][c:25]5[n:26][cH:27][c:28](-[c:29]6[cH:30][n:31]([CH3:32])[n:33][cH:34]6)[n:35][c:36]45)[CH2:37]3)[n:38][cH:39]2)[cH:40][cH:41]1.[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:42][CH2:43]1>CC(=O)O.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:6][c:7]2[c:8]([F:9])[cH:10][c:11](-[c:12]3[cH:13][n:14][c:15]([N:16]4[CH2:17][CH2:18][O:19][C@H:20]([CH2:21][n:22]5[n:23][n:24][c:25]6[n:26][cH:27][c:28](-[c:29]7[cH:30][n:31]([CH3:32])[n:33][cH:34]7)[n:35][c:36]56)[CH2:37]4)[n:38][cH:39]3)[cH:40][cH:41]2)[CH2:42][CH2:43]1\"}",
"molecule": {
"id": "q01rnccwojh9fs3h6xn9cfon",
"inchikey": "SMTCMAHEFDSMPT-DEOSSOPVSA-N",
"smiles": "CN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2F)CC1"
},
"children": [
{
"id": "cmisc07ps00o95iddne09dqa4",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisc07ps00o85iddnexqpgau",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisc07ps00oa5iddlxdtmsjj",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "u489snrl1re6zu2a1vefblky",
"parentId": "cmisc07ps00o85iddnexqpgau",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259350A1;0188;1752763\",\"rsmi\":\"Br[c:19]1[cH:18][n:17][c:16]([N:15]2[CH2:14][C@@H:13]([CH2:12][n:11]3[n:10][n:9][c:8]4[n:7][cH:6][c:5](-[c:4]5[cH:3][n:2]([CH3:1])[n:37][cH:36]5)[n:35][c:34]43)[O:33][CH2:32][CH2:31]2)[n:30][cH:29]1.CC1(C)OB([c:20]2[cH:21][c:22]([F:23])[c:24]([CH:25]=[O:26])[cH:27][cH:28]2)OC1(C)C>C1COCCO1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][n:7][c:8]3[n:9][n:10][n:11]([CH2:12][C@@H:13]4[CH2:14][N:15]([c:16]5[n:17][cH:18][c:19](-[c:20]6[cH:21][c:22]([F:23])[c:24]([CH:25]=[O:26])[cH:27][cH:28]6)[cH:29][n:30]5)[CH2:31][CH2:32][O:33]4)[c:34]3[n:35]2)[cH:36][n:37]1\"}",
"molecule": {
"id": "u489snrl1re6zu2a1vefblky",
"inchikey": "OYKAIDBTPSQFTF-IBGZPJMESA-N",
"smiles": "Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(-c6ccc(C=O)c(F)c6)cn5)CCO4)c3n2)cn1"
},
"children": [
{
"id": "cmisc07ps00ob5iddiyebqwfy",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "fsotgkra6rcyv03f02ysdv9s",
"parentId": "cmisc07ps00oa5iddlxdtmsjj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259350A1;0181;1752761\",\"rsmi\":\"Br[c:6]1[cH:7][c:8]([F:9])[c:10]([CH:11]=[O:12])[cH:13][cH:14]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:16]([CH3:17])([CH3:18])[O:15]2)OC1(C)C>C1COCCO1.Cl[Pd]Cl.[Fe+2].[Fe+2]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([F:9])[c:10]([CH:11]=[O:12])[cH:13][cH:14]2)[O:15][C:16]1([CH3:17])[CH3:18]\"}",
"molecule": {
"id": "fsotgkra6rcyv03f02ysdv9s",
"inchikey": "IIFHCQXSBTZOCF-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(C=O)c(F)c2)OC1(C)C"
},
"children": [
{
"id": "cmisc07pt00od5iddix93ypyy",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07ps00ob5iddiyebqwfy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07pt00oe5iddbu3dxrvt",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "bk8q7zex2uqqxrc3s3ouhrd7",
"parentId": "cmisc07ps00ob5iddiyebqwfy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bk8q7zex2uqqxrc3s3ouhrd7",
"inchikey": "UPCARQPLANFGQJ-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Br)cc1F"
},
"children": []
}
]
},
{
"id": "cmisc07pt00oc5iddghon2hpn",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "lliertuh5f9bpqh6oyqznyrh",
"parentId": "cmisc07ps00oa5iddlxdtmsjj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259350A1;0083;1752731\",\"rsmi\":\"CC(C)(C)OC(=O)[N:15]1[CH2:14][C@@H:13]([CH2:12][n:11]2[n:10][n:9][c:8]3[n:7][cH:6][c:5](-[c:4]4[cH:3][n:2]([CH3:1])[n:29][cH:28]4)[n:27][c:26]32)[O:25][CH2:24][CH2:23]1.Cl[c:16]1[n:17][cH:18][c:19]([Br:20])[cH:21][n:22]1>CCN(C(C)C)C(C)C.CCO>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][n:7][c:8]3[n:9][n:10][n:11]([CH2:12][C@@H:13]4[CH2:14][N:15]([c:16]5[n:17][cH:18][c:19]([Br:20])[cH:21][n:22]5)[CH2:23][CH2:24][O:25]4)[c:26]3[n:27]2)[cH:28][n:29]1\"}",
"molecule": {
"id": "lliertuh5f9bpqh6oyqznyrh",
"inchikey": "OACQJTYDWJKWTP-ZDUSSCGKSA-N",
"smiles": "Cn1cc(-c2cnc3nnn(C[C@@H]4CN(c5ncc(Br)cn5)CCO4)c3n2)cn1"
},
"children": [
{
"id": "cmisc07pt00of5iddwjfzw20p",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "r14i6w6w26slf4z16j73phb8",
"parentId": "cmisc07pt00oc5iddghon2hpn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r14i6w6w26slf4z16j73phb8",
"inchikey": "XPGIBDJXEVAVTO-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Br)cn1"
},
"children": []
},
{
"id": "cmisc07pt00og5idd6h8o2b5g",
"routeId": "cmisc07ps00o75iddny4uqpbb",
"moleculeId": "ls3mfostrwcaar6nb9hxy3oo",
"parentId": "cmisc07pt00oc5iddghon2hpn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ls3mfostrwcaar6nb9hxy3oo",
"inchikey": "FNEZMLYCVFWFIZ-ZDUSSCGKSA-N",
"smiles": "Cn1cc(-c2cnc3nnn(C[C@@H]4CN(C(=O)OC(C)(C)C)CCO4)c3n2)cn1"
},
"children": []
}
]
}
]
}
]
}
}