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(OCCC(C)(C)C(=O)O)c1
InChiKey
OFZCBYXQFFZHMV-AMAPPZPBSA-N
Route Signature
f9c6b59eb38d430ba74b1edcf066dba1945a1105e945a3a3e62c60bafb53ae88
Synthesis route with 11 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5w01dxxvddmkvs46pc",
"signature": "f9c6b59eb38d430ba74b1edcf066dba1945a1105e945a3a3e62c60bafb53ae88",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzt5w01dwxvdd1qlny3yq",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-119/190",
"moleculeId": "r4ut0n2a5x8lleyj6iz6nr39",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "r4ut0n2a5x8lleyj6iz6nr39",
"inchikey": "OFZCBYXQFFZHMV-AMAPPZPBSA-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(OCCC(C)(C)C(=O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5x01dyxvdd2yyoprlm",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "r4ut0n2a5x8lleyj6iz6nr39",
"parentId": null,
"reactionStepId": "txq6o8n3w1g2vz7emewio127",
"isLeaf": false,
"molecule": {
"id": "r4ut0n2a5x8lleyj6iz6nr39",
"inchikey": "OFZCBYXQFFZHMV-AMAPPZPBSA-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(OCCC(C)(C)C(=O)O)c1"
},
"reactionStep": {
"id": "txq6o8n3w1g2vz7emewio127",
"reactionHash": "b5adc7625c34f00fce9eec6330ad1ef6a0e6bcae6c1d86b7c9a020756761c2f8",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5x01dzxvddam6suq99",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "yy1a79yklzb50jesddbmcgbc",
"parentId": "cmisbzt5x01dyxvdd2yyoprlm",
"reactionStepId": "wuj51j79k07wm1v8mepa66jc",
"isLeaf": false,
"molecule": {
"id": "yy1a79yklzb50jesddbmcgbc",
"inchikey": "SKAFCBXHWYFYSO-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(OCCC(C)(C)C(=O)OC)c1"
},
"reactionStep": {
"id": "wuj51j79k07wm1v8mepa66jc",
"reactionHash": "d4fd0cf58941d35b7c019bb07bf0b3e067b85e6e91569e93ca818c764b250dd3",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5x01e0xvddc5dfvxr6",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "pmpt83el35pe6x8l155r2eqi",
"parentId": "cmisbzt5x01dzxvddam6suq99",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pmpt83el35pe6x8l155r2eqi",
"inchikey": "UNOIUIVUMLPSGG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5x01e1xvddhpidt82p",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "fhilw7auys9hnmck1qa7f721",
"parentId": "cmisbzt5x01dzxvddam6suq99",
"reactionStepId": "hj0mha4of9wxeshfxo789z1y",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "hj0mha4of9wxeshfxo789z1y",
"reactionHash": "4e095c566e3dc63d95846739a607aac8fb89ca3fc6934b2d8a30e6985d9356b1",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5x01e2xvdd1inbjaix",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "ertrftu7r3wyxilqk5t5uxig",
"parentId": "cmisbzt5x01e1xvddhpidt82p",
"reactionStepId": "mty106mf0ubueib6il97gf5j",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "mty106mf0ubueib6il97gf5j",
"reactionHash": "7f0428ec00cd64af18d43ed8b6c23641bce9b7416db4f68271cb13c9b597ed68",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5x01e3xvddifh9j9fr",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "ahv60ns51tce4g9x49uv8kzm",
"parentId": "cmisbzt5x01e2xvdd1inbjaix",
"reactionStepId": "n0f5p14hbj9rf0qucmj9tkc0",
"isLeaf": false,
"molecule": {
"id": "ahv60ns51tce4g9x49uv8kzm",
"inchikey": "ABEJXIORFKFSFW-UHFFFAOYSA-N",
"smiles": "COCCCc1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"reactionStep": {
"id": "n0f5p14hbj9rf0qucmj9tkc0",
"reactionHash": "488a4160a01f35829e47fb59abb72c25d52b84f9520cc28776c952b9924e17ff",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5x01e5xvdd9gz56v27",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "szzrua2m6ry1n3nn59fra5xn",
"parentId": "cmisbzt5x01e3xvddifh9j9fr",
"reactionStepId": "phuutgrrt5h9z5ortth3k8bv",
"isLeaf": false,
"molecule": {
"id": "szzrua2m6ry1n3nn59fra5xn",
"inchikey": "LBOKSPQEKOIZOW-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"reactionStep": {
"id": "phuutgrrt5h9z5ortth3k8bv",
"reactionHash": "66ef59ba2feec77e6fd731e0a227fb354bd8bbabb77bea92ab40851e0840fba4",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5y01e7xvddafgb4poo",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "bd7tnibzmz2liugbtjoflodh",
"parentId": "cmisbzt5x01e5xvdd9gz56v27",
"reactionStepId": "uy0ak6ivwsfv4rvnf23qj9vi",
"isLeaf": false,
"molecule": {
"id": "bd7tnibzmz2liugbtjoflodh",
"inchikey": "WZPLVNJXNFSLJG-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(C=O)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"reactionStep": {
"id": "uy0ak6ivwsfv4rvnf23qj9vi",
"reactionHash": "9640e50b8cff4b03843f3e59a4bef297cd287203b0111fc892db65fa77521e9b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5y01eaxvddk28uo9qz",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt5y01e7xvddafgb4poo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5y01ebxvdd7dnk9jon",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "kcowuqx4qqekpkor23g3t6iy",
"parentId": "cmisbzt5y01e7xvddafgb4poo",
"reactionStepId": "rmvva5etztcjao2kncjpd7gj",
"isLeaf": false,
"molecule": {
"id": "kcowuqx4qqekpkor23g3t6iy",
"inchikey": "UBMFGSPAKDXXHX-NSCUHMNNSA-N",
"smiles": "COC/C=C/c1cc(O)cc(C=O)c1"
},
"reactionStep": {
"id": "rmvva5etztcjao2kncjpd7gj",
"reactionHash": "0060613182618d0384b5a6eee22d210c1a8e0e4cdb5ef27c973181d5853b329c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5z01eexvddz6eb73pm",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "k8gc02k597e4es7tn5lso8ry",
"parentId": "cmisbzt5y01ebxvdd7dnk9jon",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "k8gc02k597e4es7tn5lso8ry",
"inchikey": "FBAOFKFCKHJXRU-VOTSOKGWSA-N",
"smiles": "COC/C=C/B1OC(C)(C)C(C)(C)O1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5z01efxvddbierau8k",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "ew9rdycv30iwrnmbnwbifqrn",
"parentId": "cmisbzt5y01ebxvdd7dnk9jon",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ew9rdycv30iwrnmbnwbifqrn",
"inchikey": "XVFGERBEZKEGSS-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)cc(Br)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt5y01e8xvdd433rj922",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisbzt5x01e5xvdd9gz56v27",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt5x01e4xvdddwyb67pe",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "ss108c4ejpfsmlk0cduqnlm0",
"parentId": "cmisbzt5x01e2xvdd1inbjaix",
"reactionStepId": "a8h15h78xjaymegebqrtbzu5",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "a8h15h78xjaymegebqrtbzu5",
"reactionHash": "fb4e9883a6c75289fed122bb6e79ec78b80dcb2e35c51cbd0163785e2ae2ec8b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5y01e6xvdd4l0s2vy8",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "tpll2zy7e176mswctsdr6cq6",
"parentId": "cmisbzt5x01e4xvdddwyb67pe",
"reactionStepId": "pzzmx77g93xw9om3wdftd29c",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "pzzmx77g93xw9om3wdftd29c",
"reactionHash": "983761a95db901d43378474c4f22ee6d7be9d4f42c3dd1678f98f1e7f449fbc0",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5y01e9xvddu2veghnl",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "b12gam0crvdzg5li53bjp1gh",
"parentId": "cmisbzt5y01e6xvdd4l0s2vy8",
"reactionStepId": "hz98uoo87u7z2otq8jhrgktn",
"isLeaf": false,
"molecule": {
"id": "b12gam0crvdzg5li53bjp1gh",
"inchikey": "CITVZDKVSLEOAE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1"
},
"reactionStep": {
"id": "hz98uoo87u7z2otq8jhrgktn",
"reactionHash": "c0946ae38d04f4f1b63971230cf83ac9cd14bb9e145b491d76679b3b57778e18",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5y01ecxvdd3znhekae",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "amuou27nc8vj4f12coj0b4p0",
"parentId": "cmisbzt5y01e9xvddu2veghnl",
"reactionStepId": "s2iypy06f2fsos4rky9fbomt",
"isLeaf": false,
"molecule": {
"id": "amuou27nc8vj4f12coj0b4p0",
"inchikey": "APYFOIIJKIAIFF-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCO)cc1"
},
"reactionStep": {
"id": "s2iypy06f2fsos4rky9fbomt",
"reactionHash": "79d2d3ea511b174f481ec409757e40489373bba52615d9603761af7893b78356",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5z01egxvddua6wdwy2",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "cfji76vtr23gwuky1fa99ofo",
"parentId": "cmisbzt5y01ecxvdd3znhekae",
"reactionStepId": "q2c0v6ty8g5a0h43p0yqlcwg",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "q2c0v6ty8g5a0h43p0yqlcwg",
"reactionHash": "026db54b90b89009811b8e62d4ff092ae2db154c705aabda8230962ac404cc97",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5z01ehxvddm64qihf8",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "m2lczyve75dewqqtvp0a2d7m",
"parentId": "cmisbzt5z01egxvddua6wdwy2",
"reactionStepId": "asafznbk2khk4oe9ucmfu3z2",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "asafznbk2khk4oe9ucmfu3z2",
"reactionHash": "6aa885e5a8d9851787da148c8ab60053411be98af7b9c1e2fc34af2350f07340",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5z01eixvdd9fd7ur80",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "hpi838ryidj2h317gcovrnn3",
"parentId": "cmisbzt5z01ehxvddm64qihf8",
"reactionStepId": "zdw1eu8rkgz598bh3d82dn65",
"isLeaf": false,
"molecule": {
"id": "hpi838ryidj2h317gcovrnn3",
"inchikey": "XQQJFOBOGNCTRJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(Br)cc1"
},
"reactionStep": {
"id": "zdw1eu8rkgz598bh3d82dn65",
"reactionHash": "4c8e86d2cf54c4dbd37a22d907c6946eb80ba35d6a154e4d68e0e85b3c0736bf",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt5z01ekxvddz9aq8ons",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt5z01eixvdd9fd7ur80",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt5z01elxvddn0t12at0",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "hqvi6fpjgqaatpmx6yrx9r0c",
"parentId": "cmisbzt5z01eixvdd9fd7ur80",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hqvi6fpjgqaatpmx6yrx9r0c",
"inchikey": "QYIOGYCRGNHDNK-UHFFFAOYSA-N",
"smiles": "OCCOc1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt5z01ejxvddy6lvv64n",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "umf30mwrhwj9qee0v31euay5",
"parentId": "cmisbzt5z01ehxvddm64qihf8",
"reactionStepId": null,
"isLeaf": true,
"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"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzt5y01edxvddh1lb37do",
"routeId": "cmisbzt5w01dxxvddmkvs46pc",
"moleculeId": "h5jixo8vj2jkftenvm7fig90",
"parentId": "cmisbzt5y01e9xvddu2veghnl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h5jixo8vj2jkftenvm7fig90",
"inchikey": "YXEOEPYIBGTLML-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)c(O)c(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}