reaction_id
stringlengths 36
36
| dataset_id
stringclasses 330
values | proto
stringlengths 780
136k
| dataset_name
stringclasses 328
values | dataset_description
stringclasses 326
values | inputs_smiles
listlengths 1
42
| products_smiles
listlengths 0
250
| doi
null |
|---|---|---|---|---|---|---|---|
ord-56b1f4bfeebc4b8ab990b9804e798aa7
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=C(C=C(C=C3)F)F)C(=O)OCC)Br",
"CC(C)N1CCNCC1"
] |
[
"CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=C(C=C(C=C3)F)F)C(=O)OCC)N4CCN(CC4)C(C)C"
] | null |
ord-1169cbe9fa064a879ac34b2e524a4e69
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1=CC=C(C=C1)I",
"CN1C=NC2=C1C=C(C(=C2F)N)C(=O)OC"
] |
[
"CN1C=NC2=C1C=C(C(=C2F)NC3=CC=CC=C3)C(=O)OC"
] | null |
ord-13992005c22d4673aa802b5e140076e8
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1=CC=C(C=C1)I",
"CN1C=NC2=C1C=C(C(=C2F)N)C(=O)OC"
] |
[
"CN1C=NC2=C1C=C(C(=C2F)NC3=CC=CC=C3)C(=O)OC"
] | null |
ord-a36b48917c9942d1a34637511773ee1f
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1=CC=C(C=C1)I",
"CN1C=NC2=C1C=C(C(=C2F)N)C(=O)OC"
] |
[
"CN1C=NC2=C1C=C(C(=C2F)NC3=CC=CC=C3)C(=O)OC"
] | null |
ord-5fc624fd97b7430eafbe8dcc049d170b
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"CC(=O)N(C)C",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)Cl)C",
"C1=CC(=CC=C1N)S(=O)(=O)N"
] |
[
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)N)C"
] | null |
ord-c34e3f2a76e4462999414a169b276944
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"CC(=O)N(C)C",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)Cl)C",
"C1=CC(=CC=C1N)S(=O)(=O)N"
] |
[
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)N)C"
] | null |
ord-5853dba403864121802609ae67a6fbe4
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"CC(=O)N(C)C",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)Cl)C",
"C1=CC(=CC=C1N)S(=O)(=O)N"
] |
[
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)N)C"
] | null |
ord-0c597cbe4940491092243bda6c97b98c
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"CC(=O)N(C)C",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)Cl)C",
"C1=CC(=CC=C1N)S(=O)(=O)N"
] |
[
"CC1=NC(=C(C=C1)OC2=CC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)N)C"
] | null |
ord-b3c4a680709749268aeba07b670223ef
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C=NC=C1Br)Br",
"CC(=O)N1CCNCC1"
] |
[
"CC(=O)N1CCN(CC1)C2=CC(=CN=C2)Br"
] | null |
ord-fa122fe6774f45c5b7a107c1460052d3
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
ChYIARIOcmVhY3Rpb24gaW5kZXgaAjEyClIIBRINcmVhY3Rpb24gdHlwZRo/MS4zLjIgW04tYXJ5bGF0aW9uIHdpdGggQXItWF0gQ2hsb3JvIEJ1Y2h3YWxkLUhhcnR3aWcgYW1pbmF0aW9uEjcKBWFtaW5lEi4KLAobCAIaF0MxPUNDKD1DQz1DMU4pTjJDPUNOPUMyEgkSBw0mHeU5GAEYASAAEkwKC2FyeWwgaGFsaWRlEj0KOwoqCAIaJkNOMUNDKE9DMj1DKEMxKUM9Q0MoPU4yKUNsKUMzPUNDPUNDPUMzEgkSBw0mHeU5GAEYASAAEoEBChBtZXRhbCBhbmQgbGlnYW5kEm0KQAovCAIaK0MxQ0NDKENDMSlQKEMyQ0NDQ0MyKUMzPUNDPUNDPUMzQzQ9Q0M9Q0M9QzQSCRIHDYVKNzgYARgEIAAKKQoYCAIaFENDKD1PKU8uQ0MoPU8pTy5bUGRdEgkSBw2FSjc4GAEYBCAAEigKB1NvbHZlbnQSHQobCgoIAhoGQ09DQ09DEgkaBw0K1yM7GAEYAyAAEjoKBEJhc2USMgowCh8IAhobQyg9TykoW08tXSlbTy1dLltDcytdLltDcytdEgkSBw1OtKs6GAEYAiAAIhAKDhIMDQAAyEIVAAAgQRgBKrcHSrQHW1JlYWN0YW50c10sIDgtY2hsb3JvLTQtbWV0aHlsLTItcGhlbnlsLTIsMyw0LDUtdGV0cmFoeWRyb3B5cmlkb1szLDItZl1bMSw0XW94YXplcGluZSAoMC4xMjAgZywgMC40NCBtbW9sKSwgUGFsbGFkaXVtKElJKSBhY2V0YXRlICg5LjgxIG1nLCAwLjA0IG1tb2wpLCAyLShEaWN5Y2xvaGV4eWxwaG9zcGhpbm8pYmlwaGVueWwgKDAuMDE1IGcsIDAuMDQgbW1vbCkgYW5kIENlc2l1bSBjYXJib25hdGUgKDAuNDI3IGcsIDEuMzEgbW1vbCkgaW4gRE1FICgyLjUgbUwpIHdlcmUgcGxhY2VkIGluIGEgbWljcm93YXZlIHZpYWwgYW5kIGZsdXNoZWQgd2l0aCBhcmdvbi4gVGhlIHJlYWN0aW9uIG1peHR1cmUgd2FzIHRoZW4gcnVuIGluIHRoZSBtaWNyb3dhdmUgYXQgMTAwwrBDIGZvciAxIGhyLiBSZWFjdGlvbiBub3QgY29tcGxldGUuIFJ1biBmb3IgYW5vdGhlciAzMCBtaW51dGVzIGluIHRoZSBtaWNyb3dhdmUuIFN0aWxsIG5vdCBjb21wbGV0ZS4gQWRkZWQgMC4xIGVxIG9mIFBhbGxhZGl1bShJSSlhY2V0YXRlIGFuZCAwLjEgZXEgb2YgMi0oRGljeWNsb2hleHlscGhvc3BoaW5vKWJpcGhlbnlsIGFuZCBsZXQgdGhlIHJlYWN0aW9uIG1peHR1cmUgcnVuIGluIHRoZSBtaWNyb3dhdmUgZm9yIGFkZGl0aW9uYWwgNDUgbWludXRlcy4gUmVhY3Rpb24gY29tcGxldGUuIFRoZSByZWFjdGlvbiBtaXh0dXJlIHdhcyBmaWx0cmF0ZWQgdGhyb3VnaCBjZWxpdGUgYW5kIHRoZSBmaWx0cmF0ZSB3YXMgY29uY2VudHJhdGVkLiBUaGUgY3J1ZGUgcHJvZHVjdCB3YXMgcHVyaWZpZWQgYnkgcHJlcGFyYXRpdmUgY2hyb21hdG9ncmFwaHkgZ2l2aW5nIDAuMDcyIGcgKDQxJSkgb2YgdGhlIHByb2R1Y3QuICBOLSg0LSgxSC1pbWlkYXpvbC0xLXlsKXBoZW55bCktNC1tZXRoeWwtMi1waGVueWwtMiwzLDQsNS10ZXRyYWh5ZHJvcHlyaWRvWzMsMi1mXVsxLDRdb3hhemVwaW4tOC1hbWluZSAgQlIaUAo/CAIaO0NOMUNDKE9DMj1DKEMxKUM9Q0MoPU4yKU5DMz1DQz1DKEM9QzMpTjRDPUNOPUM0KUM1PUNDPUNDPUM1EAEaCRADQgUNSOElQjgISqwCCg0iC0FzdHJhWmVuZWNhGgwKCjA1LzE4LzIwMDkyTWh0dHBzOi8vY2hlbXJ4aXYub3JnL2VuZ2FnZS9jaGVtcnhpdi9hcnRpY2xlLWRldGFpbHMvNjBjOWUzZjM3NzkyYTIzYmZkYjJkNDcxOkIKGQoXMTAvMTkvMjAyMSwgMTI6MTY6MjUgUE0SJRIKQm96aGFvIE5hbiIKTm90cmUgRGFtZSoLYm5hbkBuZC5lZHVCegoaChhGcmkgT2N0IDIyIDIyOjE5OjU1IDIwMjESKwoOZ2l0aHViLWFjdGlvbnMqGWdpdGh1Yi1hY3Rpb25zQGdpdGh1Yi5jb20aL0F1dG9tYXRpYyB1cGRhdGVzIGZyb20gdGhlIHN1Ym1pc3Npb24gcGlwZWxpbmUuUiRvcmQtZmExMjJmZTY3NzRmNDVjNWI3YTEwN2MxNDYwMDUyZDM=
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COCCOC",
"C1CCC(CC1)P(C2CCCCC2)C3=CC=CC=C3C4=CC=CC=C4",
"CC(=O)O.CC(=O)O.[Pd]",
"CN1CC(OC2=C(C1)C=CC(=N2)Cl)C3=CC=CC=C3",
"C1=CC(=CC=C1N)N2C=CN=C2"
] |
[
"CN1CC(OC2=C(C1)C=CC(=N2)NC3=CC=C(C=C3)N4C=CN=C4)C5=CC=CC=C5"
] | null |
ord-8ce809cf74f44b02a581dcd94f0c1ae0
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COCCOC",
"C1CCC(CC1)P(C2CCCCC2)C3=CC=CC=C3C4=CC=CC=C4",
"CC(=O)O.CC(=O)O.[Pd]",
"CC(=O)N1CC(OC2=C(C1)C=CC(=N2)Cl)C3=CN=CC=C3",
"CC1=CN(C=N1)C2=C(C=C(C=C2)N)OC"
] |
[
"CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(CN(CC(O4)C5=CN=CC=C5)C(=O)C)C=C3)OC"
] | null |
ord-373fd601db1247b0b18c34bca387c3a4
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COCCOC",
"C1CCC(CC1)P(C2CCCCC2)C3=CC=CC=C3C4=CC=CC=C4",
"CC(=O)O.CC(=O)O.[Pd]",
"CN1CC(OC2=C(C1)C=CC(=N2)Cl)C3=CN=CC=C3",
"CC1=CN(C=N1)C2=C(C=C(C=C2)N)OC"
] |
[
"CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(CN(CC(O4)C5=CN=CC=C5)C)C=C3)OC"
] | null |
ord-79caf81165b848e5b1765189056bb075
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1=CN=C(C=C1F)Cl",
"CC(C)(C)OC(=O)N"
] |
[
"CC(C)(C)OC(=O)NC1=NC=CC(=C1)F"
] | null |
ord-4695ad3979554c448a445867cc030440
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C1CCC2=NCCCN2CC1",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1=CC2=NC=C(N2C=C1)C3=NC(=NC=C3Cl)Cl",
"COC1=C(C=CC(=C1)C=O)N"
] |
[
"COC1=C(C=CC(=C1)C=O)NC2=NC=C(C(=N2)C3=CN=C4N3C=CC=C4)Cl"
] | null |
ord-56220a6924fb4d7e8ff752a004488872
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8",
"[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Br)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-b9ea1ddb99074c47af3b567d6c34306c
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"CC1=CC=CC=C1P(C2=CC=CC=C2C)C3=CC=CC=C3C",
"[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Br)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-572b233d6c664fada44bd8d3bb48fc2f
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3",
"[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Br)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-2c710cb7fbbd4d70b492cf6ab2e6cbf5
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"CC(C1CCCC1P(C2CCCCC2)C3CCCCC3)P(C(C)(C)C)C(C)(C)C.C1CCCC1.[Fe]",
"[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Br)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-ea29507936c14849a1aa88403efb7090
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Br)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-28a0ca5c779744199b5c278aec8fa826
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"COC1=C(C(=CC=C1)OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4",
"[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Br)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-3e57b5a0d75c4f5d9c22ce74626f60c3
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"CC(=O)N(C)C",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CC(=O)NC1=NC=CC(=C1)Cl",
"C1OC2=C(O1)C(=C(C=C2)Cl)N"
] |
[
"CC(=O)NC1=NC=CC(=C1)NC2=C(C=CC3=C2OCO3)Cl"
] | null |
ord-bc24f3de1ac64e7e96966f7efd955e5c
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
ChYIARIOcmVhY3Rpb24gaW5kZXgaAjI2ClAIBRINcmVhY3Rpb24gdHlwZRo9MS4zLjQgW04tYXJ5bGF0aW9uIHdpdGggQXItWF0gSW9kbyBCdWNod2FsZC1IYXJ0d2lnIGFtaW5hdGlvbhI5CgVhbWluZRIwCi4KHQgCGhlDTjFDQ0MyPUMoQzE9TylDKD1DQz1DMilOEgkSBw3i6ZU8GAEYASAAEjoKC2FyeWwgaGFsaWRlEisKKQoYCAIaFEMxPUMoQyg9Q049QzFDbClDbClJEgkSBw3i6ZU8GAEYASAAEqsBChBtZXRhbCBhbmQgbGlnYW5kEpYBCmkKWAgCGlRDQzEoQzI9QyhDKD1DQz1DMilQKEMzPUNDPUNDPUMzKUM0PUNDPUNDPUM0KU9DNT1DMUM9Q0M9QzVQKEM2PUNDPUNDPUM2KUM3PUNDPUNDPUM3KUMSCRIHDZzc7zoYARgEIAAKKQoYCAIaFENDKD1PKU8uQ0MoPU8pTy5bUGRdEgkSBw1lVm86GAEYBCAAEioKB1NvbHZlbnQSHwodCgwIAhoIQzFDT0NDTzESCRoHDc3MzD0YARgDIAASOgoEQmFzZRIyCjAKHwgCGhtDKD1PKShbTy1dKVtPLV0uW0NzK10uW0NzK10SCRIHDfd14DwYARgCIAAiEAoOEgwNAADIQhUAACBBGAEqpgdKowdkaWFjZXRveHlwYWxsYWRpdW0gKDAuMjA1IGcsIDAuOTEgbW1vbCkgd2FzIGFkZGVkIHRvIGEgc3RpcnJlZCBzdXNwZW5zaW9uIG9mIDIsNS1kaWNobG9yby00LWlvZG9weXJpZGluZSAoNSBnLCAxOC4yNiBtbW9sKSwgOC1hbWluby0yLW1ldGh5bC0zLDQtZGloeWRyb2lzb3F1aW5vbGluLTEoMkgpLW9uZSAoMy4yMiBnLCAxOC4yNiBtbW9sKSwgKDksOS1kaW1ldGh5bC05SC14YW50aGVuZS00LDUtZGl5bCliaXMoZGlwaGVueWxwaG9zcGhpbmUpICgxLjA1NiBnLCAxLjgzIG1tb2wpIGFuZCBjZXNpdW0gY2FyYm9uYXRlICg4LjkyIGcsIDI3LjM4IG1tb2wpIGRpc3NvbHZlZCBpbiAxLDQtZGlveGFuZSAoMTAwIG1MKS4gVGhlIHJlc3VsdGluZyBzdXNwZW5zaW9uIHdhcyBkZWdhc3NlZCAoMyB0aW1lcykgd2l0aCBuaXRyb2dlbiBhbmQgd2FzIHN0aXJyZWQgYXQgMTAwwrBDIGZvciAxNiBob3Vycy4gVGhlIHJlYWN0aW9uIG1peHR1cmUgd2FzIGFsbG93ZWQgdG8gY29vbCB0byByb29tIHRlbXBlcmF0dXJlLCBkaWx1dGVkIHdpdGggRENNICgxMDAgbUwpIGFuZCBmaWx0ZXJlZC4gVGhlIHJlc2lkdWUgd2FzIHdhc2hlZCB3aXRoIERDTS4gVGhlIGZpbHRyYXRlcyB3YXMgY29tYmluZWQgZXZhcG9yYXRlZCB0byBkcnluZXNzLiBUaGUgY3J1ZGUgcHJvZHVjdCB3YXMgcHVyaWZpZWQgYnkgZmxhc2ggY2hyb21hdG9ncmFwaHkgb24gc2lsaWNhIGdlbCBlbHV0aW5nIHdpdGggMCB0byAxMCUgZXRoeWwgYWNldGF0ZSBpbiBkaWNobG9yb21ldGhhbmUuIFRoZSBzb2x2ZW50IHdhcyBldmFwb3JhdGVkIHRvIGRyeW5lc3MgdG8gYWZmb3JkIDgtKDIsNS1kaWNobG9yb3B5cmlkaW4tNC15bGFtaW5vKS0yLW1ldGh5bC0zLDQtZGloeWRyb2lzb3F1aW5vbGluLTEoMkgpLW9uZSAoMi41MDAgZywgNDIuNSAlKSBhcyBhIHBhbGUgeWVsbG93IHNvbGlkLiAgQkEaPwouCAIaKkNOMUNDQzI9QyhDMT1PKUMoPUNDPUMyKU5DMz1DQyg9TkM9QzNDbClDbBABGgkQA0IFDQAAKkI4CEqsAgoNIgtBc3RyYVplbmVjYRoMCgoxMC8wOS8yMDA4Mk1odHRwczovL2NoZW1yeGl2Lm9yZy9lbmdhZ2UvY2hlbXJ4aXYvYXJ0aWNsZS1kZXRhaWxzLzYwYzllM2YzNzc5MmEyM2JmZGIyZDQ3MTpCChkKFzEwLzE5LzIwMjEsIDEyOjE2OjI1IFBNEiUSCkJvemhhbyBOYW4iCk5vdHJlIERhbWUqC2JuYW5AbmQuZWR1QnoKGgoYRnJpIE9jdCAyMiAyMjoxOTo1NSAyMDIxEisKDmdpdGh1Yi1hY3Rpb25zKhlnaXRodWItYWN0aW9uc0BnaXRodWIuY29tGi9BdXRvbWF0aWMgdXBkYXRlcyBmcm9tIHRoZSBzdWJtaXNzaW9uIHBpcGVsaW5lLlIkb3JkLWJjMjRmM2RlMWFjNjRlN2U5Njk2NmY3ZWZkOTU1ZTVj
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CN1CCC2=C(C1=O)C(=CC=C2)N"
] |
[
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3Cl)Cl"
] | null |
ord-702aadae7425481bab668d630b5a0a21
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CN1CCC2=C(C1=O)C(=CC=C2)N"
] |
[
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3Cl)Cl"
] | null |
ord-b62d19842af048f4873fe9a01ff50f3b
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CN1CCC2=C(C1=O)C(=CC=C2)N"
] |
[
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3Cl)Cl"
] | null |
ord-d1c742201cbe4cf0aa1fbc6e2537aa34
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
ChYIARIOcmVhY3Rpb24gaW5kZXgaAjI5ClAIBRINcmVhY3Rpb24gdHlwZRo9MS4zLjQgW04tYXJ5bGF0aW9uIHdpdGggQXItWF0gSW9kbyBCdWNod2FsZC1IYXJ0d2lnIGFtaW5hdGlvbhI5CgVhbWluZRIwCi4KHQgCGhlDTjFDQ0MyPUMoQzE9TylDKD1DQz1DMilOEgkSBw08TlE9GAEYASAAEjoKC2FyeWwgaGFsaWRlEisKKQoYCAIaFEMxPUMoQyg9Q049QzFDbClDbClJEgkSBw08TlE9GAEYASAAEqsBChBtZXRhbCBhbmQgbGlnYW5kEpYBCmkKWAgCGlRDQzEoQzI9QyhDKD1DQz1DMilQKEMzPUNDPUNDPUMzKUM0PUNDPUNDPUM0KU9DNT1DMUM9Q0M9QzVQKEM2PUNDPUNDPUM2KUM3PUNDPUNDPUM3KUMSCRIHDclxpzsYARgEIAAKKQoYCAIaFENDKD1PKU8uQ0MoPU8pTy5bUGRdEgkSBw3nHSc7GAEYBCAAEioKB1NvbHZlbnQSHwodCgwIAhoIQzFDT0NDTzESCRoHDZqZmT4YARgDIAASOgoEQmFzZRIyCjAKHwgCGhtDKD1PKShbTy1dKVtPLV0uW0NzK10uW0NzK10SCRIHDXbgnD0YARgCIAAiEAoOEgwNAADIQhUAACBBGAEqqgdKpwdkaWFjZXRveHlwYWxsYWRpdW0gKDAuNTczIGcsIDIuNTUgbW1vbCkgd2FzIGFkZGVkIHRvIGEgc3RpcnJlZCBzdXNwZW5zaW9uIG9mIDIsNS1kaWNobG9yby00LWlvZG9weXJpZGluZSAoMTMuOTkgZywgNTEuMDcgbW1vbCksIDgtYW1pbm8tMi1tZXRoeWwtMyw0LWRpaHlkcm9pc29xdWlub2xpbi0xKDJIKS1vbmUgKDkgZywgNTEuMDcgbW1vbCksICg5LDktZGltZXRoeWwtOUgteGFudGhlbmUtNCw1LWRpeWwpYmlzKGRpcGhlbnlscGhvc3BoaW5lKSAoMi45NiBnLCA1LjExIG1tb2wpIGFuZCBjZXNpdW0gY2FyYm9uYXRlICgyNC45NiBnLCA3Ni42MSBtbW9sKSBkaXNzb2x2ZWQgaW4gMSw0LWRpb3hhbmUgKDMwMCBtTCkuIFRoZSByZXN1bHRpbmcgc3VzcGVuc2lvbiB3YXMgZGVnYXNzZWQgKDMgdGltZXMpIHdpdGggbml0cm9nZW4gYW5kIHdhcyBzdGlycmVkIGF0IDEwMMKwQyBmb3IgMTYgaG91cnMuIFRoZSByZWFjdGlvbiBtaXh0dXJlIHdhcyBhbGxvd2VkIHRvIGNvb2wgdG8gcm9vbSB0ZW1wZXJhdHVyZSwgZGlsdXRlZCB3aXRoIERDTSAoMTAwIG1MKSBhbmQgZmlsdGVyZWQuIFRoZSByZXNpZHVlIHdhcyB3YXNoZWQgd2l0aCBEQ00uIFRoZSBmaWx0cmF0ZXMgd2FzIGNvbWJpbmVkIGFuZCBldmFwb3JhdGVkIHRvIGRyeW5lc3MuIFRoZSBjcnVkZSBwcm9kdWN0IHdhcyBwdXJpZmllZCBieSBmbGFzaCBjaHJvbWF0b2dyYXBoeSBvbiBzaWxpY2EgZ2VsIGVsdXRpbmcgd2l0aCAwIHRvIDEwJSBldGh5bCBhY2V0YXRlIGluIGRpY2hsb3JvbWV0aGFuZS4gVGhlIHNvbHZlbnQgd2FzIGV2YXBvcmF0ZWQgdG8gZHJ5bmVzcyB0byBhZmZvcmQgOC0oMiw1LWRpY2hsb3JvcHlyaWRpbi00LXlsYW1pbm8pLTItbWV0aHlsLTMsNC1kaWh5ZHJvaXNvcXVpbm9saW4tMSgySCktb25lICg5LjgwIGcsIDU5LjYgJSkgYXMgYSBjbGVhciB3aGl0ZSBzb2xpZC4gIEJBGj8KLggCGipDTjFDQ0MyPUMoQzE9TylDKD1DQz1DMilOQzM9Q0MoPU5DPUMzQ2wpQ2wQARoJEANCBQ0zM25COAhKrAIKDSILQXN0cmFaZW5lY2EaDAoKMDkvMTYvMjAwODJNaHR0cHM6Ly9jaGVtcnhpdi5vcmcvZW5nYWdlL2NoZW1yeGl2L2FydGljbGUtZGV0YWlscy82MGM5ZTNmMzc3OTJhMjNiZmRiMmQ0NzE6QgoZChcxMC8xOS8yMDIxLCAxMjoxNjoyNSBQTRIlEgpCb3poYW8gTmFuIgpOb3RyZSBEYW1lKgtibmFuQG5kLmVkdUJ6ChoKGEZyaSBPY3QgMjIgMjI6MTk6NTUgMjAyMRIrCg5naXRodWItYWN0aW9ucyoZZ2l0aHViLWFjdGlvbnNAZ2l0aHViLmNvbRovQXV0b21hdGljIHVwZGF0ZXMgZnJvbSB0aGUgc3VibWlzc2lvbiBwaXBlbGluZS5SJG9yZC1kMWM3NDIyMDFjYmU0Y2YwYWExZmJjNmUyNTM3YWEzNA==
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CN1CCC2=C(C1=O)C(=CC=C2)N"
] |
[
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3Cl)Cl"
] | null |
ord-f766bf8ef3f8450eb6d323fd10519896
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CONC(=O)C1=CC=CC=C1N"
] |
[
"CONC(=O)C1=CC=CC=C1NC2=CC(=NC=C2Cl)Cl"
] | null |
ord-aaefdd638c464adeb91c856ec0ce39ed
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CONC(=O)C1=CC=CC=C1N"
] |
[
"CONC(=O)C1=CC=CC=C1NC2=CC(=NC=C2Cl)Cl"
] | null |
ord-b94a4cbc1fbd4100843834a92096e35b
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CNC(=O)C1=CC=CC=C1N"
] |
[
"CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2Cl)Cl"
] | null |
ord-36d41d697d8f415b8c7cc3a381080785
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1=C(C(=CN=C1Cl)Cl)I",
"CNC(=O)C1=CC=CC=C1N"
] |
[
"CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2Cl)Cl"
] | null |
ord-2a024728550642b2b2e2724a7387802d
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CC(C)(C)[O-].[K+]",
"C1COCCO1",
"CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Cl)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-68a2d19644de420ea283722f281ee146
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CC(C)(C)[O-].[K+]",
"C1COCCO1",
"CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1CC2=CC(=C(C=C2)Cl)F",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=C(C=C(C=C4)CN5CCOCC5)F"
] | null |
ord-9f0febad39ec4abd95b00a68a93da5f3
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C[C@@H](C1=NC=C(C=N1)F)NC2=NC(=NC(=N2)Cl)N3CCOCC3",
"CC1=CN=C(S1)N"
] |
[
"CC1=CN=C(S1)NC2=NC(=NC(=N2)N3CCOCC3)N[C@@H](C)C4=NC=C(C=N4)F"
] | null |
ord-80e16f813a4348d09194009ae04f2217
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C#N)Cl",
"CC1=NN(C=C1N)C"
] |
[
"CC1=NN(C=C1NC2=NC=C(C(=C2)NC3=CC=CC=C3C(=O)NC)C#N)C"
] | null |
ord-d012fdccb17647d4838efd4e1491311e
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C#N)Cl",
"CN1C(=CC(=N1)OC)N"
] |
[
"CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C#N)NC3=CC(=NN3C)OC"
] | null |
ord-2e4132c3c32149d3a68cd64301eacce5
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3C#N)Cl",
"CC1=NN(C=C1N)C"
] |
[
"CC1=NN(C=C1NC2=NC=C(C(=C2)NC3=CC=CC4=C3C(=O)N(CC4)C)C#N)C"
] | null |
ord-1d37196fb74e494d823157202193321f
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
ChYIARIOcmVhY3Rpb24gaW5kZXgaAjQ1ClIIBRINcmVhY3Rpb24gdHlwZRo/MS4zLjIgW04tYXJ5bGF0aW9uIHdpdGggQXItWF0gQ2hsb3JvIEJ1Y2h3YWxkLUhhcnR3aWcgYW1pbmF0aW9uEi4KBWFtaW5lEiUKIwoSCAIaDkNDMT1OTihDPUMxTilDEgkSBw2sxac5GAEYASAAElEKC2FyeWwgaGFsaWRlEkIKQAovCAIaK0NOMUNDQzI9QyhDMT1PKUMoPUNDPUMyKU5DMz1DQyg9TkM9QzNDI04pQ2wSCRIHDazFJzkYARgBIAASlQEKEG1ldGFsIGFuZCBsaWdhbmQSgAEKUwpCCAIaPkNDKEMxQ0NDQzFQKEMyQ0NDQ0MyKUMzQ0NDQ0MzKVAoQyhDKShDKUMpQyhDKShDKUMuQzFDQ0NDMS5bRmVdEgkSBw2sxac3GAEYBCAACikKGAgCGhRDQyg9TylPLkNDKD1PKU8uW1BkXRIJEgcNlb9WNxgBGAQgABIoCgdTb2x2ZW50Eh0KGwoKCAIaBkNPQ0NPQxIJGgcNbxKDOhgBGAMgABI2CgRCYXNlEi4KLAobCAIaF0MxPUNDPUMoQz1DMSlbTy1dLltOYStdEgkSBw2sxSc5GAEYAiAAIhAKDhIMDQAAFkMVAAAgQRgBKvkHSvYHMSwzLWRpbWV0aHlsLTFILXB5cmF6b2wtNC1hbWluZSAoMzUuNSBtZywgMC4zMiBtbW9sKSwgNi1jaGxvcm8tNC0oMi1tZXRoeWwtMS1veG8tMSwyLDMsNC10ZXRyYWh5ZHJvaXNvcXVpbm9saW4tOC15bGFtaW5vKW5pY290aW5vbml0cmlsZSAoNTAgbWcsIDAuMTYgbW1vbClzb2RpdW0gcGhlbm9sYXRlICgxOC41NiBtZywgMC4xNiBtbW9sKSwoUiktKC0pLTEtWyhTKS0yLShESUNZQ0xPSEVYWUxQSE9TUEhJTk8pRkVSUk9DRU5ZTF1FVEhZTERJLVQtIEJVVFlMUEhPU1BISU5FICg4Ljc0IG1nLCAwLjAyIG1tb2wpIGFuZCBkaWFjZXRveHlwYWxsYWRpdW0gKDIuODcgbWcsIDAuMDEgbW1vbCkgd2VyZSBzdXNwZW5kZWQgaW4gRE1FICgxIG1MKSBhbmQgc2VhbGVkIGludG8gYSBtaWNyb3dhdmUgdHViZS4gVGhlIHJlYWN0aW9uIHdhcyBoZWF0ZWQgdG8gMTUwIMKwQyBmb3IgMzAgbWludXRlcyBpbiB0aGUgbWljcm93YXZlIHJlYWN0b3IgYW5kIGNvb2xlZCB0byBSVC4gIExDTVMgaW5kaWNhdGVkIDQ3JSBwcm9kdWN0LCB+OCUgZGltZXIsIH44JSBoeWRyb2x5c2VkIFN0YXJ0aW5nIG1hdGVyaWFsICwgU3RhcnRpbmcgbWF0ZXJpYWwgMjUlIGFuZCBhbiB1bmtub3duIDE3JSBAIDIuNjYgYW5kIHVua25vd24gMTIlIEAgMC43Ny4gIFNhbXBsZSBjb21iaW5lZCB3aXRoIGVuMDE1MjEtMDI3IGFuZCBlbjAxNTIxLTAzNCwgU0NYJ2QgYW5kIHNlbnQgdG8gcHVyaWZpY2F0aW9uIGdyb3VwLiBUaGUgY3J1ZGUgcHJvZHVjdCB3YXMgcHVyaWZpZWQgYnkgcHJlcGFyYXRpdmUgYmFzaWMgSFBMQy4gRnJhY3Rpb25zIGNvbnRhaW5pbmcgdGhlIGRlc2lyZWQgY29tcG91bmQgd2VyZSBldmFwb3JhdGVkIHRvIGRyeW5lc3MgdG8gYWZmb3JkIDYtKDEsMy1kaW1ldGh5bC0xSC1weXJhem9sLTQteWxhbWlubyktNC0oMi1tZXRoeWwtMS1veG8tMSwyLDMsNC10ZXRyYWh5ZHJvaXNvcXVpbm9saW4tOC15bGFtaW5vKW5pY290aW5vbml0cmlsZSAoMzQuMCBtZywgNTQuOSAlKSBhcyBhIGJyb3duIHNvbGlkLiAgQlAaTgo9CAIaOUNDMT1OTihDPUMxTkMyPU5DPUMoQyg9QzIpTkMzPUNDPUNDND1DM0MoPU8pTihDQzQpQylDI04pQxABGgkQA0IFDVyPW0I4CEqsAgoNIgtBc3RyYVplbmVjYRoMCgowNS8xMi8yMDA4Mk1odHRwczovL2NoZW1yeGl2Lm9yZy9lbmdhZ2UvY2hlbXJ4aXYvYXJ0aWNsZS1kZXRhaWxzLzYwYzllM2YzNzc5MmEyM2JmZGIyZDQ3MTpCChkKFzEwLzE5LzIwMjEsIDEyOjE2OjI1IFBNEiUSCkJvemhhbyBOYW4iCk5vdHJlIERhbWUqC2JuYW5AbmQuZWR1QnoKGgoYRnJpIE9jdCAyMiAyMjoxOTo1NSAyMDIxEisKDmdpdGh1Yi1hY3Rpb25zKhlnaXRodWItYWN0aW9uc0BnaXRodWIuY29tGi9BdXRvbWF0aWMgdXBkYXRlcyBmcm9tIHRoZSBzdWJtaXNzaW9uIHBpcGVsaW5lLlIkb3JkLTFkMzcxOTZmYjc0ZTQ5NGQ4MjMxNTcyMDIxOTMzMjFm
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C1=CC=C(C=C1)[O-].[Na+]",
"COCCOC",
"CC(C1CCCC1P(C2CCCCC2)C3CCCCC3)P(C(C)(C)C)C(C)(C)C.C1CCCC1.[Fe]",
"CC(=O)O.CC(=O)O.[Pd]",
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3C#N)Cl",
"CC1=NN(C=C1N)C"
] |
[
"CC1=NN(C=C1NC2=NC=C(C(=C2)NC3=CC=CC4=C3C(=O)N(CC4)C)C#N)C"
] | null |
ord-13885c2618b74db2ba86072bda25f3e4
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COCCOC",
"CC(C1CCCC1P(C2CCCCC2)C3CCCCC3)P(C(C)(C)C)C(C)(C)C.C1CCCC1.[Fe]",
"CC(=O)O.CC(=O)O.[Pd]",
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3C#N)Cl",
"CC1=NN(C=C1N)C"
] |
[
"CC1=NN(C=C1NC2=NC=C(C(=C2)NC3=CC=CC4=C3C(=O)N(CC4)C)C#N)C"
] | null |
ord-b116c54708694e71a57141a571bf1abd
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"COCCOC",
"CC(C1CCCC1P(C2CCCCC2)C3CCCCC3)P(C(C)(C)C)C(C)(C)C.C1CCCC1.[Fe]",
"CC(=O)O.CC(=O)O.[Pd]",
"CN1CCC2=C(C1=O)C(=CC=C2)NC3=CC(=NC=C3C#N)Cl",
"CC1=NN(C=C1N)C"
] |
[
"CC1=NN(C=C1NC2=NC=C(C(=C2)NC3=CC=CC4=C3C(=O)N(CC4)C)C#N)C"
] | null |
ord-1aa2de1a9b014f58b717c720b31e4a66
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C1CCC2=NCCCN2CC1",
"CC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd]",
"C1OC2=C(C(=CN=C2O1)Cl)N",
"C1CC1C(=O)NC2=NC=CC(=C2)Cl"
] |
[
"C1CC1C(=O)NC2=NC=CC(=C2)NC3=C4C(=NC=C3Cl)OCO4"
] | null |
ord-e3d1bf887b8743b5ab0b5887f32d7a64
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1OC2=C(C(=CN=C2O1)Cl)N",
"C1CC1C(=O)NC2=NC=CC(=C2)Cl"
] |
[
"C1CC1C(=O)NC2=NC=CC(=C2)NC3=C4C(=NC=C3Cl)OCO4"
] | null |
ord-53e4c550d2a942e0b2b88b16dae21b0b
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1OC2=C(C(=CN=C2O1)Cl)N",
"C1CC1C(=O)NC2=NC=CC(=C2)Cl"
] |
[
"C1CC1C(=O)NC2=NC=CC(=C2)NC3=C4C(=NC=C3Cl)OCO4"
] | null |
ord-97d4ec8781d24990b921a4f59e0aac9e
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1OC2=C(C(=CN=C2O1)Cl)N",
"C1CC1C(=O)NC2=NC=CC(=C2)Cl"
] |
[
"C1CC1C(=O)NC2=NC=CC(=C2)NC3=C4C(=NC=C3Cl)OCO4"
] | null |
ord-43b38b44db094a5e90893913a2fe3478
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"C1OC2=C(C(=CN=C2O1)Cl)N",
"C1CC1C(=O)NC2=NC=CC(=C2)Cl"
] |
[
"C1CC1C(=O)NC2=NC=CC(=C2)NC3=C4C(=NC=C3Cl)OCO4"
] | null |
ord-69adc3b86d5e4e688ca79adbe7928bc5
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"CC1=CC=CC=C1",
"C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=CC=C7)C8=CC=CC=C8",
"CC(=O)O.CC(=O)O.[Pd]",
"C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=C5C(=C(C=C4)I)C6=CC=CC=C6S5",
"CCN1CCNCC1"
] |
[
"CCN1CCN(CC1)C2=C3C4=CC=CC=C4SC3=C(C=C2)C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7"
] | null |
ord-8dc05311ad5340e693477414d5741a5e
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=C5C(=C(C=C4)I)C6=CC=CC=C6S5",
"CCN1CCNCC1"
] |
[
"CCN1CCN(CC1)C2=C3C4=CC=CC=C4SC3=C(C=C2)C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7"
] | null |
ord-8b6e9d49ac804667b43344fcaf4ab862
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"COC1=C(C=C(C=C1)Br)[N+](=O)[O-]",
"CC(=O)N1CCNCC1"
] |
[
"CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)OC)[N+](=O)[O-]"
] | null |
ord-7efc5b9774d04fb09dba803fb4f7b480
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"COC1=C(C=C(C=C1)Br)[N+](=O)[O-]",
"CC(=O)N1CCNCC1"
] |
[
"CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)OC)[N+](=O)[O-]"
] | null |
ord-56a1dc90e93f4e37a4c4dceba5d45c4e
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
ChYIARIOcmVhY3Rpb24gaW5kZXgaAjYzClEIBRINcmVhY3Rpb24gdHlwZRo+MS4zLjEgW04tYXJ5bGF0aW9uIHdpdGggQXItWF0gQnJvbW8gQnVjaHdhbGQtSGFydHdpZyBhbWluYXRpb24SLgoFYW1pbmUSJQojChIIAhoOQ0MoPU8pTjFDQ05DQzESCRIHDWiu0zsYARgBIAASRQoLYXJ5bCBoYWxpZGUSNgo0CiMIAhofQ09DMT1DKEM9QyhDPUMxKUJyKVtOK10oPU8pW08tXRIJEgcNaK7TOxgBGAEgABKrAQoQbWV0YWwgYW5kIGxpZ2FuZBKWAQppClgIAhpUQ0MxKEMyPUMoQyg9Q0M9QzIpUChDMz1DQz1DQz1DMylDND1DQz1DQz1DNClPQzU9QzFDPUNDPUM1UChDNj1DQz1DQz1DNilDNz1DQz1DQz1DNylDEgkSBw16bEs6GAEYBCAACikKGAgCGhRDQyg9TylPLkNDKD1PKU8uW1BkXRIJEgcNSIcHOhgBGAQgABIqCgdTb2x2ZW50Eh8KHQoMCAIaCEMxQ09DQ08xEgkaBw0K16M8GAEYAyAAEjoKBEJhc2USMgowCh8IAhobQyg9TykoW08tXSlbTy1dLltDcytdLltDcytdEgkSBw16bEs6GAEYAiAAIhAKDhIMDQAA8EIVAAAgQRgBKrwFSrkFNC1icm9tby0xLW1ldGhveHktMi1uaXRyb2JlbnplbmUgKDEuNSBnLCA2LjQ2IG1tb2wpLCAxLShwaXBlcmF6aW4tMS15bClldGhhbm9uZSAoMC44MjkgZywgNi40NiBtbW9sKSwgQ0VTSVVNIENBUkJPTkFURSAoNC4yMSBnLCAxMi45MyBtbW9sKSwgWEFOVFBIT1MgKDAuNDQ5IGcsIDAuNzggbW1vbCkgYW5kIFBkT0FjMiAoMC4xMTYgZywgMC41MiBtbW9sKSB3ZXJlIHN1c3BlbmRlZCBpbiBkaW94YW5lICgyMCBtbCkgYW5kIHNlYWxlZCBpbnRvIGEgbWljcm93YXZlIHR1YmUuIFRoZSByZWFjdGlvbiB3YXMgaGVhdGVkIHRvIDEyMCDCsEMgZm9yIDkwIG1pbnV0ZXMgaW4gdGhlIG1pY3Jvd2F2ZSByZWFjdG9yIGFuZCBjb29sZWQgdG8gUlQuIFRoZSByZWFjdGlvbiBtaXh0dXJlIHdhcyBmaWx0ZXJlZCB0aHJvdWdoIGNlbGl0ZSB3aXRoIGV0aHlsIGFjZXRhdGUgKDUwIG1MKS4gVGhlIGZpbHRyYXRlIHdhcyBldmFwb3JhdGVkIHRvIGRyeW5lc3MuIFRoZSBjcnVkZSBwcm9kdWN0IHdhcyBwdXJpZmllZCBieSBmbGFzaCBzaWxpY2EgY2hyb21hdG9ncmFwaHkgaW4gRXRPQWMuIFB1cmUgZnJhY3Rpb25zIHdlcmUgZXZhcG9yYXRlZCB0byBkcnluZXNzIHRvIGFmZm9yZCAxLSg0LSg0LW1ldGhveHktMy1uaXRyb3BoZW55bClwaXBlcmF6aW4tMS15bClldGhhbm9uZSAoMC4wMjIgZywgMS4yMTggJSkgYXMgYSBicm93biBzb2xpZC4gIEJEGkIKMQgCGi1DQyg9TylOMUNDTihDQzEpQzI9Q0MoPUMoQz1DMilPQylbTitdKD1PKVtPLV0QARoJEANCBQ32KJw/OAhKrAIKDSILQXN0cmFaZW5lY2EaDAoKMTAvMDYvMjAwOTJNaHR0cHM6Ly9jaGVtcnhpdi5vcmcvZW5nYWdlL2NoZW1yeGl2L2FydGljbGUtZGV0YWlscy82MGM5ZTNmMzc3OTJhMjNiZmRiMmQ0NzE6QgoZChcxMC8xOS8yMDIxLCAxMjoxNjoyNSBQTRIlEgpCb3poYW8gTmFuIgpOb3RyZSBEYW1lKgtibmFuQG5kLmVkdUJ6ChoKGEZyaSBPY3QgMjIgMjI6MTk6NTUgMjAyMRIrCg5naXRodWItYWN0aW9ucyoZZ2l0aHViLWFjdGlvbnNAZ2l0aHViLmNvbRovQXV0b21hdGljIHVwZGF0ZXMgZnJvbSB0aGUgc3VibWlzc2lvbiBwaXBlbGluZS5SJG9yZC01NmExZGM5MGU5M2Y0ZTM3YTRjNGRjZWJhNWQ0NWM0ZQ==
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"COC1=C(C=C(C=C1)Br)[N+](=O)[O-]",
"CC(=O)N1CCNCC1"
] |
[
"CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)OC)[N+](=O)[O-]"
] | null |
ord-05f07a62b42e4c23af01e32b4f5a3985
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"COC1=C(C=C(C=C1)Br)[N+](=O)[O-]",
"CC(=O)N1CCNCC1"
] |
[
"CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)OC)[N+](=O)[O-]"
] | null |
ord-48707410a8f646d7ad65813e3cef2505
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CC(C)(C)[O-].[Na+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"CONC(=O)C1=CC=CC=C1NC2=CC(=NC=C2Cl)Cl",
"CC1=NN(C=C1N)C"
] |
[
"CC1=NN(C=C1NC2=NC=C(C(=C2)NC3=CC=CC=C3C(=O)NOC)Cl)C"
] | null |
ord-d5a89652aac64eea875d9bd85a60b6b2
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
ChYIARIOcmVhY3Rpb24gaW5kZXgaAjY2ClEIBRINcmVhY3Rpb24gdHlwZRo+MS4zLjEgW04tYXJ5bGF0aW9uIHdpdGggQXItWF0gQnJvbW8gQnVjaHdhbGQtSGFydHdpZyBhbWluYXRpb24SLAoFYW1pbmUSIwohChAIAhoMQ0MxQ05DQyhOMSlDEgkSBw3/BYI5GAEYASAAElwKC2FyeWwgaGFsaWRlEk0KSwo6CAIaNkNPQzE9QyhDPUNDKD1DMSlCcilOQzI9TkM9QyhDKD1OMilDMz1DTj1DNE4zQz1DQz1DNClDbBIJEgcN/wWCORgBGAEgABKrAQoQbWV0YWwgYW5kIGxpZ2FuZBKWAQppClgIAhpUQ0MxKEMyPUMoQyg9Q0M9QzIpUChDMz1DQz1DQz1DMylDND1DQz1DQz1DNClPQzU9QzFDPUNDPUM1UChDNj1DQz1DQz1DNilDNz1DQz1DQz1DNylDEgkSBw36wyY3GAEYBCAACikKGAgCGhRDQyg9TylPLkNDKD1PKU8uW1BkXRIJEgcN+sOmNhgBGAQgABIqCgdTb2x2ZW50Eh8KHQoMCAIaCEMxQ09DQ08xEgkaBw1vEgM7GAEYAyAAEjoKBEJhc2USMgowCh8IAhobQyg9TykoW08tXSlbTy1dLltDcytdLltDcytdEgkSBw1/hyI7GAEYAiAAIhAKDhIMDQAADEMVAAAgQRgBKu4DSusDTi0oNC1icm9tby0yLW1ldGhveHlwaGVueWwpLTUtY2hsb3JvLTQtKGltaWRhem9bMSwyLWFdcHlyaWRpbi0zLXlsKXB5cmltaWRpbi0yLWFtaW5lICgxMDcgbWcsIDAuMjUgbW1vbCksIDIsNi1kaW1ldGh5bHBpcGVyYXppbmUgKDI4LjQgbWcsIDAuMjUgbW1vbCksICg5LDktZGltZXRoeWwtOUgteGFudGhlbmUtNCw1LWRpeWwpYmlzKGRpcGhlbnlscGhvc3BoaW5lKSAoNS43NSBtZywgOS45NCDCtW1vbCksIGRpYWNldG94eXBhbGxhZGl1bSAoMS4xMTYgbWcsIDQuOTcgwrVtb2wpIGFuZCBjZXNpdW0gY2FyYm9uYXRlICgxNjIgbWcsIDAuNTAgbW1vbCkgd2VyZSBzdXNwZW5kZWQgaW4gMSw0LWRpb3hhbmUgKDIgbUwpIC4gVGhlIHJlYWN0aW9uIHdhcyBwdXJnZWQgd2l0aCBuaXRyb2dlbiBhbmQgaGVhdGVkIHRvIDE0MCDCsEMgZm9yIDYgaG91cnMgaW4gYW4gb2lsIGJhdGguICBDb250cm9sIExDL01TIDogbm8gdHJhY2VzIG9mIGV4cGVjdGVkIHByb2R1Y3QuICBCWRpXCkYIAhpCQ0MxQ04oQ0MoTjEpQylDMj1DQyg9QyhDPUMyKU5DMz1OQz1DKEMoPU4zKUM0PUNOPUM1TjRDPUNDPUM1KUNsKU9DEAEaCRADQgUNAAAAADgISqwCCg0iC0FzdHJhWmVuZWNhGgwKCjAzLzI4LzIwMDgyTWh0dHBzOi8vY2hlbXJ4aXYub3JnL2VuZ2FnZS9jaGVtcnhpdi9hcnRpY2xlLWRldGFpbHMvNjBjOWUzZjM3NzkyYTIzYmZkYjJkNDcxOkIKGQoXMTAvMTkvMjAyMSwgMTI6MTY6MjUgUE0SJRIKQm96aGFvIE5hbiIKTm90cmUgRGFtZSoLYm5hbkBuZC5lZHVCegoaChhGcmkgT2N0IDIyIDIyOjE5OjU1IDIwMjESKwoOZ2l0aHViLWFjdGlvbnMqGWdpdGh1Yi1hY3Rpb25zQGdpdGh1Yi5jb20aL0F1dG9tYXRpYyB1cGRhdGVzIGZyb20gdGhlIHN1Ym1pc3Npb24gcGlwZWxpbmUuUiRvcmQtZDVhODk2NTJhYWM2NGVlYTg3NWQ5YmQ4NWE2MGI2YjI=
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"COC1=C(C=CC(=C1)Br)NC2=NC=C(C(=N2)C3=CN=C4N3C=CC=C4)Cl",
"CC1CNCC(N1)C"
] |
[
"CC1CN(CC(N1)C)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)C4=CN=C5N4C=CC=C5)Cl)OC"
] | null |
ord-7e36385bcc0c400fb6d43f0b2d0257ca
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"CC(=O)O.CC(=O)O.[Pd]",
"CC1=CN=C(N=C1C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC=C4)Cl",
"CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)N)OC"
] |
[
"CC1=CN=C(N=C1C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC=C4)NC5=C(C=C(C=C5)N6CCN(CC6)C(=O)C)OC"
] | null |
ord-f88e9fa13a294cdea3238d7489919aa6
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"C(=O)([O-])[O-].[Cs+].[Cs+]",
"C1COCCO1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1CC2=CC=C(C=C2)Br",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=CC=C(C=C4)CN5CCOCC5"
] | null |
ord-d9c01183b125484eaefa04bec0d028ca
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1CC2=CC=C(C=C2)Br",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=CC=C(C=C4)CN5CCOCC5"
] | null |
ord-834b5e1dd58a47728397e6966452dba7
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1CC2=CC=C(C=C2)Br",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=CC=C(C=C4)CN5CCOCC5"
] | null |
ord-dd820c31fef4456fb96fcbe0cfbfed80
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
ChYIARIOcmVhY3Rpb24gaW5kZXgaAjgwClEIBRINcmVhY3Rpb24gdHlwZRo+MS4zLjEgW04tYXJ5bGF0aW9uIHdpdGggQXItWF0gQnJvbW8gQnVjaHdhbGQtSGFydHdpZyBhbWluYXRpb24SQwoFYW1pbmUSOgo4CicIAhojQ0MxPU5DPUMoTjFDMkNDT0NDMilDMz1OQyg9TkM9QzNGKU4SCRIHDSDwQDkYARgBIAASPgoLYXJ5bCBoYWxpZGUSLwotChwIAhoYQzFDT0NDTjFDQzI9Q0M9QyhDPUMyKUJyEgkSBw0LYEo5GAEYASAAEoUCChBtZXRhbCBhbmQgbGlnYW5kEvABClMKQggCGj5DQyhDKUMxPUNDKD1DKEMoPUMxKUMoQylDKUMyPUNDPUNDPUMyUChDM0NDQ0NDMylDNENDQ0NDNClDKEMpQxIJEgcNs1kaNxgBGAQgAAqYAQqGAQgCGoEBQzE9Q0M9QyhDPUMxKS9DPUMvQyg9TykvQz1DL0MyPUNDPUNDPUMyLkMxPUNDPUMoQz1DMSkvQz1DL0MoPU8pL0M9Qy9DMj1DQz1DQz1DMi5DMT1DQz1DKEM9QzEpL0M9Qy9DKD1PKS9DPUMvQzI9Q0M9Q0M9QzIuW1BkXS5bUGRdEgkSBw2UwKQ2GAEYBCAAEi0KB1NvbHZlbnQSIgogCg8IAhoLQ0NDQ09DKD1PKUMSCRoHDfrt6zoYARgDIAASMgoEQmFzZRIqCigKFwgCGhNDQ0MoQykoQylbTy1dLltOYStdEgkSBw0DJJo5GAEYAiAAIhAKDhIMDQAAyEIVAAAgQRgBKpMFSpAFVHJpcyhkaWJlbnp5bGlkZW5lYWNldG9uZSlkaXBhbGxhZGl1bSgwKSAoNC41IG1nLCA0LjkxIMK1bW9sKSBhbmQgMi1EaWN5Y2xvaGV4eWxwaG9zcGhpbm8tMicsNCcsNictdHJpaXNvcHJvcHlsYmlwaGVueWwgKDQuMzggbWcsIDkuMjAgwrVtb2wpIHdlcmUgZGlzc29sdmVkIGluIGJ1dHlsIGFjZXRhdGUgKDEuOCBtTCkgaW4gYSAxMCBtTCBTY2hsZW5rIHR1YmUgYW5kIGFjdGl2YXRlZCBhdCAxMDAgwrBDIGZvciA2IG1pbiB1bmRlciBhcmdvbi4gVGhlbiA1LWZsdW9yby00LSgyLW1ldGh5bC0xLSh0ZXRyYWh5ZHJvLTJILXB5cmFuLTQteWwpLTFILWltaWRhem9sLTUteWwpcHlyaW1pZGluLTItYW1pbmUgKDUxIG1nLCAwLjE4IG1tb2wpLCA0LSg0LWJyb21vYmVuenlsKW1vcnBob2xpbmUgKDQ5LjUgbWcsIDAuMTkgbW1vbCkgYW5kIFNvZGl1bSB0ZXJ0LXBlbnRveGlkZSAoMzIuNCBtZywgMC4yOSBtbW9sKSB3ZXJlIGFkZGVkLiBJdCB3YXMgZGVnYXNzZWQgYWdhaW4gYW5kIHN0aXJyZWQgYXQgMTAwIMKwQyB1bmRlciBhcmdvbi4gIFRoZSByZWFjdGlvbiB3YXMgZm9sbG93ZWQgYnkgSFBMQy4gQWZ0ZXIgNC41IGggbm8gY29udmVyc2lvbiB3YXMgb2JzZXJ2ZWQuIEhlbmNlIHRoZSB3aG9sZSByZWFjdGlvbiBtaXh0dXJlIHdhcyBkaXNjYXJkZWQuICBCUBpOCj0IAho5Q0MxPU5DPUMoTjFDMkNDT0NDMilDMz1OQyg9TkM9QzNGKU5DND1DQz1DKEM9QzQpQ041Q0NPQ0M1EAEaCRADQgUNAAAAADgISqwCCg0iC0FzdHJhWmVuZWNhGgwKCjA0LzA3LzIwMDgyTWh0dHBzOi8vY2hlbXJ4aXYub3JnL2VuZ2FnZS9jaGVtcnhpdi9hcnRpY2xlLWRldGFpbHMvNjBjOWUzZjM3NzkyYTIzYmZkYjJkNDcxOkIKGQoXMTAvMTkvMjAyMSwgMTI6MTY6MjUgUE0SJRIKQm96aGFvIE5hbiIKTm90cmUgRGFtZSoLYm5hbkBuZC5lZHVCegoaChhGcmkgT2N0IDIyIDIyOjE5OjU1IDIwMjESKwoOZ2l0aHViLWFjdGlvbnMqGWdpdGh1Yi1hY3Rpb25zQGdpdGh1Yi5jb20aL0F1dG9tYXRpYyB1cGRhdGVzIGZyb20gdGhlIHN1Ym1pc3Npb24gcGlwZWxpbmUuUiRvcmQtZGQ4MjBjMzFmZWY0NDU2ZmI5NmZjYmUwY2ZiZmVkODA=
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CCCCOC(=O)C",
"CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1CC2=CC=C(C=C2)Br",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=CC=C(C=C4)CN5CCOCC5"
] | null |
ord-cd2546f9579b48aea10fbe2e69f5f598
|
ord_dataset-00005539a1e04c809a9a78647bea649c
|
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
|
750 AstraZeneca ELN dataset
|
This dataset includes 750 Buchwald-Hartwig reactions generated from AstraZeneca ELN which is used in yield prediction work: 10.26434/chemrxiv.14589498.v2
|
[
"CCC(C)(C)[O-].[Na+]",
"CC1=CC=CC=C1",
"CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C",
"C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.[Pd].[Pd]",
"C1COCCN1CC2=CC=C(C=C2)Br",
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)N"
] |
[
"CC1=NC=C(N1C2CCOCC2)C3=NC(=NC=C3F)NC4=CC=C(C=C4)CN5CCOCC5"
] | null |
End of preview. Expand
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Size of downloaded dataset files:
4.05 GB
Size of the auto-converted Parquet files:
4.05 GB
Number of rows:
2,376,120