Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@H]1NC(=O)N(c2cnc(Oc3ccc(C)c4c3C3(CC3)CO4)nc2)C1=O
InChiKey
LWGBRPAONSBLOJ-CYBMUJFWSA-N
Route Content Hash
28da0bb3cb552387d52351963c3f3dfc43bb07874b5cabdfefabcf31c97a4d8f
Route Signature
b7ef19e332a92ef87a0814b308bacd2aaf2a09611ba595c6c59b4c3525f48210
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0axj03yp7qddq85eghpk",
"signature": "b7ef19e332a92ef87a0814b308bacd2aaf2a09611ba595c6c59b4c3525f48210",
"contentHash": "28da0bb3cb552387d52351963c3f3dfc43bb07874b5cabdfefabcf31c97a4d8f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0axj03yo7qddqmxub7c2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01522",
"moleculeId": "esyane1xbnsr2tsxk7i4qjyl",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "esyane1xbnsr2tsxk7i4qjyl",
"inchikey": "LWGBRPAONSBLOJ-CYBMUJFWSA-N",
"smiles": "CC[C@H]1NC(=O)N(c2cnc(Oc3ccc(C)c4c3C3(CC3)CO4)nc2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0axl03yq7qddaeqvn2q0",
"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "esyane1xbnsr2tsxk7i4qjyl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336936A1;0340;1790246\",\"rsmi\":\"ClC(Cl)(Cl)O[C:5](OC(Cl)(Cl)Cl)=[O:6].[CH3:1][CH2:2][C@@H:3]([NH2:4])[C:27]([NH:7][c:8]1[cH:9][n:10][c:11]([O:12][c:13]2[cH:14][cH:15][c:16]([CH3:17])[c:18]3[c:19]2[C:20]2([CH2:21][CH2:22]2)[CH2:23][O:24]3)[n:25][cH:26]1)=[O:28]>ClCCl>[CH3:1][CH2:2][C@H:3]1[NH:4][C:5](=[O:6])[N:7]([c:8]2[cH:9][n:10][c:11]([O:12][c:13]3[cH:14][cH:15][c:16]([CH3:17])[c:18]4[c:19]3[C:20]3([CH2:21][CH2:22]3)[CH2:23][O:24]4)[n:25][cH:26]2)[C:27]1=[O:28]\"}",
"molecule": {
"id": "esyane1xbnsr2tsxk7i4qjyl",
"inchikey": "LWGBRPAONSBLOJ-CYBMUJFWSA-N",
"smiles": "CC[C@H]1NC(=O)N(c2cnc(Oc3ccc(C)c4c3C3(CC3)CO4)nc2)C1=O"
},
"children": [
{
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"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "ibofljnv3znp509e7yukbej8",
"parentId": "cmisc0axl03yq7qddaeqvn2q0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336936A1;0268;1790227\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:4][C@H:3]([CH2:2][CH3:1])[C:5](=[O:6])[NH:7][c:8]1[cH:9][n:10][c:11]([O:12][c:13]2[cH:14][cH:15][c:16]([CH3:17])[c:18]3[c:19]2[C:20]2([CH2:21][CH2:22]2)[CH2:23][O:24]3)[n:25][cH:26]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][C@@H:3]([NH2:4])[C:5](=[O:6])[NH:7][c:8]1[cH:9][n:10][c:11]([O:12][c:13]2[cH:14][cH:15][c:16]([CH3:17])[c:18]3[c:19]2[C:20]2([CH2:21][CH2:22]2)[CH2:23][O:24]3)[n:25][cH:26]1\"}",
"molecule": {
"id": "ibofljnv3znp509e7yukbej8",
"inchikey": "MHYKPTLWFPVUCD-CYBMUJFWSA-N",
"smiles": "CC[C@@H](N)C(=O)Nc1cnc(Oc2ccc(C)c3c2C2(CC2)CO3)nc1"
},
"children": [
{
"id": "cmisc0axl03yt7qddkoioxc80",
"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "rze3b9doxul38qbwkej2bp0z",
"parentId": "cmisc0axl03yr7qddgurqz5sa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336936A1;0265;1790226\",\"rsmi\":\"O[C:12]([C@@H:3]([CH2:2][CH3:1])[NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])=[O:13].[NH2:14][c:15]1[cH:16][n:17][c:18]([O:19][c:20]2[cH:21][cH:22][c:23]([CH3:24])[c:25]3[c:26]2[C:27]2([CH2:28][CH2:29]2)[CH2:30][O:31]3)[n:32][cH:33]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][C@@H:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[C:12](=[O:13])[NH:14][c:15]1[cH:16][n:17][c:18]([O:19][c:20]2[cH:21][cH:22][c:23]([CH3:24])[c:25]3[c:26]2[C:27]2([CH2:28][CH2:29]2)[CH2:30][O:31]3)[n:32][cH:33]1\"}",
"molecule": {
"id": "rze3b9doxul38qbwkej2bp0z",
"inchikey": "BOUQJVHQAIJSOA-MRXNPFEDSA-N",
"smiles": "CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc(C)c3c2C2(CC2)CO3)nc1"
},
"children": [
{
"id": "cmisc0axl03yu7qddkvsc7rtq",
"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "icl2am5d3mu99zls7qb61ie5",
"parentId": "cmisc0axl03yt7qddkoioxc80",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "icl2am5d3mu99zls7qb61ie5",
"inchikey": "PNFVIPIQXAIUAY-ZCFIWIBFSA-N",
"smiles": "CC[C@@H](N=C(O)OC(C)(C)C)C(=O)O"
},
"children": []
},
{
"id": "cmisc0axl03yv7qddgxrtibce",
"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "lpgray47ts84mhxzjgoi5qr8",
"parentId": "cmisc0axl03yt7qddkoioxc80",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336936A1;0262;1790225\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][n:8][c:7]([O:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[c:15]3[c:14]2[C:18]2([CH2:17][O:16]3)[CH2:19][CH2:20]2)[n:13][cH:12]1>C1CCOC1.O.Cl.N>[CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[n:8][cH:9][c:10]([NH2:11])[cH:12][n:13]2)[c:14]2[c:15]1[O:16][CH2:17][C:18]21[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "lpgray47ts84mhxzjgoi5qr8",
"inchikey": "LOHVEMWJPFFJJJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ncc(N)cn2)c2c1OCC21CC1"
},
"children": [
{
"id": "cmisc0axm03yw7qddcvpe9isz",
"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "irmlzyl7ylx04rq30524zbn4",
"parentId": "cmisc0axl03yv7qddgxrtibce",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336936A1;0259;1790224\",\"rsmi\":\"Cl[c:7]1[n:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[c:16]2[c:17]1[O:18][CH2:19][C:20]21[CH2:21][CH2:22]1>CC#N>[CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[n:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15]2)[c:16]2[c:17]1[O:18][CH2:19][C:20]21[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "irmlzyl7ylx04rq30524zbn4",
"inchikey": "HHNPIIBIWQMWBU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ncc([N+](=O)[O-])cn2)c2c1OCC21CC1"
},
"children": [
{
"id": "cmisc0axm03yx7qdd35ekgj0x",
"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "txdnhis9l50ro072hy5f5r6l",
"parentId": "cmisc0axm03yw7qddcvpe9isz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336936A1;0244;1790219\",\"rsmi\":\"COC[O:11][c:10]1[c:9]2[c:3]([c:2]([CH3:1])[cH:13][cH:12]1)[O:4][CH2:5][C:6]21[CH2:7][CH2:8]1>CCO.Cl.O>[CH3:1][c:2]1[c:3]2[c:9]([c:10]([OH:11])[cH:12][cH:13]1)[C:6]1([CH2:5][O:4]2)[CH2:7][CH2:8]1\"}",
"molecule": {
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"inchikey": "LLYNXXLRUNWGKK-UHFFFAOYSA-N",
"smiles": "Cc1ccc(O)c2c1OCC21CC1"
},
"children": [
{
"id": "cmisc0axm03yz7qddyc8g6tm4",
"routeId": "cmisc0axj03yp7qddq85eghpk",
"moleculeId": "yqi121vip30u6q4ifqaiyy8j",
"parentId": "cmisc0axm03yx7qdd35ekgj0x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336936A1;0241;1790218\",\"rsmi\":\"O[CH2:15][C:12]1([c:11]2[c:5]([O:4][CH2:3][O:2][CH3:1])[cH:6][cH:7][c:8]([CH3:9])[c:10]2[OH:16])[CH2:13][CH2:14]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C>[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8]([CH3:9])[c:10]2[c:11]1[C:12]1([CH2:13][CH2:14]1)[CH2:15][O:16]2\"}",
"molecule": {
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"smiles": "COCOc1ccc(C)c2c1C1(CC1)CO2"
},
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{
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"molecule": {
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"smiles": "COCOc1ccc(C)c(O)c1C1(CO)CC1"
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}
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}
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},
{
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"molecule": {
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"smiles": "O=[N+]([O-])c1cnc(Cl)nc1"
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}
]
},
{
"id": "cmisc0axl03ys7qdd51s47y6s",
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"molecule": {
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"inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N",
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
"children": []
}
]
}
}