Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCc2ccc(-c3nnn[nH]3)cc2)c1
InChiKey
AKUZRACTTUPIQG-ZFESHMOZSA-N
Route Content Hash
ea9b24090c65d01652498fc582e75ce97d261893731a6dfd3d74842c6e2630be
Route Signature
a707b9a5ede4fe3eda5ee10101a7440edcd0c632ca4f093545083208af223da4
Synthesis route with 11 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1500tvxvdd2sz1wepo",
"signature": "a707b9a5ede4fe3eda5ee10101a7440edcd0c632ca4f093545083208af223da4",
"contentHash": "ea9b24090c65d01652498fc582e75ce97d261893731a6dfd3d74842c6e2630be",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzt1500tuxvddbpz6xoxk",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-070/190",
"moleculeId": "k6e3ellypv2hvlk65y5b5tgv",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "k6e3ellypv2hvlk65y5b5tgv",
"inchikey": "AKUZRACTTUPIQG-ZFESHMOZSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCc2ccc(-c3nnn[nH]3)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1500twxvddehvewthh",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "k6e3ellypv2hvlk65y5b5tgv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "k6e3ellypv2hvlk65y5b5tgv",
"inchikey": "AKUZRACTTUPIQG-ZFESHMOZSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCc2ccc(-c3nnn[nH]3)cc2)c1"
},
"children": [
{
"id": "cmisbzt1500txxvddyqpx5b1x",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "xsjlv5q0w887crfykjekyswb",
"parentId": "cmisbzt1500twxvddehvewthh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "xsjlv5q0w887crfykjekyswb",
"inchikey": "HULRHYPYKPCFMD-HLFYWILQSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCc2ccc(C#N)cc2)c1"
},
"children": [
{
"id": "cmisbzt1600tzxvdd36j8xvis",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "fhilw7auys9hnmck1qa7f721",
"parentId": "cmisbzt1500txxvddyqpx5b1x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "fhilw7auys9hnmck1qa7f721",
"inchikey": "YKMMTGRBWWISEG-NOCHOARKSA-N",
"smiles": "COCCCc1cc(O)cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1"
},
"children": [
{
"id": "cmisbzt1600u1xvddhjdiatfs",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "ertrftu7r3wyxilqk5t5uxig",
"parentId": "cmisbzt1600tzxvdd36j8xvis",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ertrftu7r3wyxilqk5t5uxig",
"inchikey": "DSLSZIAAVAEXPF-RGULYWFUSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt1600u2xvddd2zsndo8",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "ahv60ns51tce4g9x49uv8kzm",
"parentId": "cmisbzt1600u1xvddhjdiatfs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ahv60ns51tce4g9x49uv8kzm",
"inchikey": "ABEJXIORFKFSFW-UHFFFAOYSA-N",
"smiles": "COCCCc1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt1600u4xvddj7riiw84",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "szzrua2m6ry1n3nn59fra5xn",
"parentId": "cmisbzt1600u2xvddd2zsndo8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "szzrua2m6ry1n3nn59fra5xn",
"inchikey": "LBOKSPQEKOIZOW-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt1600u6xvddxa07a8x3",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "bd7tnibzmz2liugbtjoflodh",
"parentId": "cmisbzt1600u4xvddj7riiw84",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bd7tnibzmz2liugbtjoflodh",
"inchikey": "WZPLVNJXNFSLJG-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(C=O)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisbzt1700u9xvddap13ngm7",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt1600u6xvddxa07a8x3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt1700uaxvddrkgnp4f6",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "kcowuqx4qqekpkor23g3t6iy",
"parentId": "cmisbzt1600u6xvddxa07a8x3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kcowuqx4qqekpkor23g3t6iy",
"inchikey": "UBMFGSPAKDXXHX-NSCUHMNNSA-N",
"smiles": "COC/C=C/c1cc(O)cc(C=O)c1"
},
"children": [
{
"id": "cmisbzt1700udxvddoexss8xs",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "k8gc02k597e4es7tn5lso8ry",
"parentId": "cmisbzt1700uaxvddrkgnp4f6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k8gc02k597e4es7tn5lso8ry",
"inchikey": "FBAOFKFCKHJXRU-VOTSOKGWSA-N",
"smiles": "COC/C=C/B1OC(C)(C)C(C)(C)O1"
},
"children": []
},
{
"id": "cmisbzt1700uexvdd6ptneq8y",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "ew9rdycv30iwrnmbnwbifqrn",
"parentId": "cmisbzt1700uaxvddrkgnp4f6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ew9rdycv30iwrnmbnwbifqrn",
"inchikey": "XVFGERBEZKEGSS-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)cc(Br)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt1700u7xvdd42lbiw78",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisbzt1600u4xvddj7riiw84",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt1600u3xvddmcfweuig",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "ss108c4ejpfsmlk0cduqnlm0",
"parentId": "cmisbzt1600u1xvddhjdiatfs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ss108c4ejpfsmlk0cduqnlm0",
"inchikey": "GONLYRMGJFKCOI-UXHICEINSA-N",
"smiles": "Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)cc2)c(Cl)c1"
},
"children": [
{
"id": "cmisbzt1600u5xvdd6nr5571f",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "tpll2zy7e176mswctsdr6cq6",
"parentId": "cmisbzt1600u3xvddmcfweuig",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tpll2zy7e176mswctsdr6cq6",
"inchikey": "CITVZDKVSLEOAE-RTWAWAEBSA-N",
"smiles": "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"children": [
{
"id": "cmisbzt1700u8xvdd3x519h20",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "b12gam0crvdzg5li53bjp1gh",
"parentId": "cmisbzt1600u5xvdd6nr5571f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "b12gam0crvdzg5li53bjp1gh",
"inchikey": "CITVZDKVSLEOAE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"children": [
{
"id": "cmisbzt1700ubxvdd8m01p5f6",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "amuou27nc8vj4f12coj0b4p0",
"parentId": "cmisbzt1700u8xvdd3x519h20",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "amuou27nc8vj4f12coj0b4p0",
"inchikey": "APYFOIIJKIAIFF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO)cc1"
},
"children": [
{
"id": "cmisbzt1800ufxvddkj5y2wdg",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "cfji76vtr23gwuky1fa99ofo",
"parentId": "cmisbzt1700ubxvdd8m01p5f6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cfji76vtr23gwuky1fa99ofo",
"inchikey": "VBAXKRRTCMIGER-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO[Si](C)(C)C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisbzt1800ugxvddryjgc59t",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "m2lczyve75dewqqtvp0a2d7m",
"parentId": "cmisbzt1800ufxvddkj5y2wdg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "m2lczyve75dewqqtvp0a2d7m",
"inchikey": "KGUAKEPKGLCDCP-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=C(c2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
"id": "cmisbzt1800uhxvddwehvwhvo",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "hpi838ryidj2h317gcovrnn3",
"parentId": "cmisbzt1800ugxvddryjgc59t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "hpi838ryidj2h317gcovrnn3",
"inchikey": "XQQJFOBOGNCTRJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(Br)cc1"
},
"children": [
{
"id": "cmisbzt1800ujxvdd7334myd7",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt1800uhxvddwehvwhvo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt1800ukxvddicxp0n50",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "hqvi6fpjgqaatpmx6yrx9r0c",
"parentId": "cmisbzt1800uhxvddwehvwhvo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hqvi6fpjgqaatpmx6yrx9r0c",
"inchikey": "QYIOGYCRGNHDNK-UHFFFAOYSA-N",
"smiles": "OCCOc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzt1800uixvddv3mgc93x",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "umf30mwrhwj9qee0v31euay5",
"parentId": "cmisbzt1800ugxvddryjgc59t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umf30mwrhwj9qee0v31euay5",
"inchikey": "LQMZSVRCDYSUIJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt1700ucxvddb131o0v9",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "h5jixo8vj2jkftenvm7fig90",
"parentId": "cmisbzt1700u8xvdd3x519h20",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h5jixo8vj2jkftenvm7fig90",
"inchikey": "YXEOEPYIBGTLML-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)c(O)c(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzt1600u0xvddv5vzgi7p",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "mzdppuipj2hwo54d8c9b43op",
"parentId": "cmisbzt1500txxvddyqpx5b1x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mzdppuipj2hwo54d8c9b43op",
"inchikey": "KGLCJUZLNDBRMF-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)ccc1C#N"
},
"children": []
}
]
},
{
"id": "cmisbzt1500tyxvdd0kp35sqh",
"routeId": "cmisbzt1500tvxvdd2sz1wepo",
"moleculeId": "rexa319bfgu6pllvn6kd0sic",
"parentId": "cmisbzt1500twxvddehvewthh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rexa319bfgu6pllvn6kd0sic",
"inchikey": "SEDZOYHHAIAQIW-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)N=[N+]=[N-]"
},
"children": []
}
]
}
}