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retrocomposite-data

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csv
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Tags:
chemistry
retrosynthesis
synplanner
reaction-rules
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Protolaw commited on
Commit
e4e575d
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verified ·
1 Parent(s): eb5c301

Publish n1-n5-composites-inchi-v1

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Files changed (50) hide show
  1. .gitattributes +11 -0
  2. releases/n1-n5-composites-inchi-v1/payload/cohorts/n5_molecule_index.jsonl +3 -0
  3. releases/n1-n5-composites-inchi-v1/payload/cohorts/n5_segment_index.jsonl +3 -0
  4. releases/n1-n5-composites-inchi-v1/payload/cohorts/occurrence_audit.jsonl +3 -0
  5. releases/n1-n5-composites-inchi-v1/payload/cohorts/patent_disjoint/composite.manifest.json +10 -0
  6. releases/n1-n5-composites-inchi-v1/payload/cohorts/patent_disjoint/composite.tsv +0 -0
  7. releases/n1-n5-composites-inchi-v1/payload/cohorts/patent_disjoint/composite_policy_data.tsv +0 -0
  8. releases/n1-n5-composites-inchi-v1/payload/cohorts/patent_disjoint/composite_records.jsonl +3 -0
  9. releases/n1-n5-composites-inchi-v1/payload/cohorts/patent_disjoint/preparation.json +163 -0
  10. releases/n1-n5-composites-inchi-v1/payload/cohorts/patent_disjoint/support.json +0 -0
  11. releases/n1-n5-composites-inchi-v1/payload/cohorts/preparation.json +181 -0
  12. releases/n1-n5-composites-inchi-v1/payload/cohorts/primary/composite.manifest.json +10 -0
  13. releases/n1-n5-composites-inchi-v1/payload/cohorts/primary/composite.tsv +0 -0
  14. releases/n1-n5-composites-inchi-v1/payload/cohorts/primary/composite_policy_data.tsv +0 -0
  15. releases/n1-n5-composites-inchi-v1/payload/cohorts/primary/composite_records.jsonl +3 -0
  16. releases/n1-n5-composites-inchi-v1/payload/cohorts/primary/preparation.json +163 -0
  17. releases/n1-n5-composites-inchi-v1/payload/cohorts/primary/support.json +0 -0
  18. releases/n1-n5-composites-inchi-v1/payload/cohorts/reference_errors.jsonl +0 -0
  19. releases/n1-n5-composites-inchi-v1/payload/cohorts/route_audit.jsonl +3 -0
  20. releases/n1-n5-composites-inchi-v1/payload/cohorts/selection.json +0 -0
  21. releases/n1-n5-composites-inchi-v1/payload/cohorts/shared_tactics.json +3 -0
  22. releases/n1-n5-composites-inchi-v1/payload/single_step/policy_product_normalization.jsonl +22 -0
  23. releases/n1-n5-composites-inchi-v1/payload/single_step/preparation.json +53 -0
  24. releases/n1-n5-composites-inchi-v1/payload/single_step/reaction_provenance.jsonl +3 -0
  25. releases/n1-n5-composites-inchi-v1/payload/single_step/reactions.smi +3 -0
  26. releases/n1-n5-composites-inchi-v1/payload/single_step/single_step.audit.tsv +1 -0
  27. releases/n1-n5-composites-inchi-v1/payload/single_step/single_step.errors.tsv +1 -0
  28. releases/n1-n5-composites-inchi-v1/payload/single_step/single_step.manifest.json +11 -0
  29. releases/n1-n5-composites-inchi-v1/payload/single_step/single_step.stereo.jsonl +3 -0
  30. releases/n1-n5-composites-inchi-v1/payload/single_step/single_step.tsv +0 -0
  31. releases/n1-n5-composites-inchi-v1/payload/single_step/single_step_policy_data.native.tsv +0 -0
  32. releases/n1-n5-composites-inchi-v1/payload/single_step/single_step_policy_data.tsv +0 -0
  33. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/assets/composite.manifest.json +10 -0
  34. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/assets/composite.tsv +0 -0
  35. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/assets/composite_policy_data.tsv +0 -0
  36. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/assignments.jsonl +0 -0
  37. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/preparation.json +46 -0
  38. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/split.json +4688 -0
  39. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/train.tsv +0 -0
  40. releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/validation.tsv +300 -0
  41. releases/n1-n5-composites-inchi-v1/payload/splits/primary/assets/composite.manifest.json +10 -0
  42. releases/n1-n5-composites-inchi-v1/payload/splits/primary/assets/composite.tsv +0 -0
  43. releases/n1-n5-composites-inchi-v1/payload/splits/primary/assets/composite_policy_data.tsv +0 -0
  44. releases/n1-n5-composites-inchi-v1/payload/splits/primary/assignments.jsonl +0 -0
  45. releases/n1-n5-composites-inchi-v1/payload/splits/primary/preparation.json +46 -0
  46. releases/n1-n5-composites-inchi-v1/payload/splits/primary/split.json +6414 -0
  47. releases/n1-n5-composites-inchi-v1/payload/splits/primary/train.tsv +0 -0
  48. releases/n1-n5-composites-inchi-v1/payload/splits/primary/validation.tsv +424 -0
  49. releases/n1-n5-composites-inchi-v1/payload/splits/single_step/assets/single_step.manifest.json +11 -0
  50. releases/n1-n5-composites-inchi-v1/payload/splits/single_step/assets/single_step.tsv +0 -0
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releases/n1-n5-composites-inchi-v1/payload/single_step/single_step_policy_data.tsv ADDED
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4681
+ "schema": "retrocomposite-grouped-split/2",
4682
+ "seed": 42,
4683
+ "source_assets": "/Users/almazgil/Developer/projects/retrocomposite/data/releases/n1-n5-composites-inchi-v1/cohorts/patent_disjoint",
4684
+ "source_manifest_sha256": "6589ffa262406a294ba750709c32f980fadb9f816d17bb09902ec4e792d1c410",
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+ "status": "ready",
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+ "train_rows": 2689,
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+ "validation_rows": 299
4688
+ }
releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/train.tsv ADDED
The diff for this file is too large to render. See raw diff
 
releases/n1-n5-composites-inchi-v1/payload/splits/patent_disjoint/validation.tsv ADDED
@@ -0,0 +1,300 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ product_smiles rule_id
2
+ C1CC1N(C)Cc2c(ccc(C#Cc3ccc(cc3)CC(=O)OC)c2)C(=O)OC(C)C 6
3
+ c1cc(ccc1Cl)C#Cc2ccc(c(C#N)n2)N 6
4
+ C1(Cl)CCOc2cc(ccc12)F 17
5
+ Clc1cc2c(cc1)[nH]c(c2)C(=O)NC3Cc4ccccc4N(CCO)C3=O 26
6
+ c1cnccc1N2CCC(CC2)CO 28
7
+ FC(F)(F)c1ccc(cc1)CCC=O 37
8
+ Clc1cnc(Oc2cccc(CBr)c2)cc1 71
9
+ O=S(=O)(c1ccc(c(c1)Cl)CBr)C 72
10
+ O=S(=O)(c1c(CO)ccc(Br)c1)C 83
11
+ c1cc([N+]([O-])=O)cc(F)c1Oc2c3c(ncc2)cc(C(Cl)=O)s3 106
12
+ FC(F)(F)COc1ccc(cc1)N=C=S 119
13
+ CC(C)(C)OC(N1Cc2c(cccc2C1)C#N)=O 134
14
+ c1cc(ccc1)CN2CC3C(CC(C2)C3)=O 165
15
+ C1C(CC1N)(c2ncccc2)C#N 176
16
+ C1C(CC1N)(c2ncccc2)C#N 177
17
+ C1CC(c2cccc(C)c12)N 183
18
+ c1(cc(F)c(cc1)F)C(N)C(C)O 185
19
+ CC(C)(C)OC(=O)NC(CC(C)C)C(N1C(CC)CCC1C(N)=O)=O 186
20
+ C1C(CC1N=[N+]=[N-])(c2ncccc2)C#N 208
21
+ CC(C)(C)OC(=O)NCCCCCC(C)O 212
22
+ CC(C)(C)OC(NC(CCc1ccc(cc1)Br)C(C)O)=O 212
23
+ C1CC(CCN1C)c2c3c(cc4c(N(CC4)C(C)=O)c3)[nH]c2 225
24
+ CC(C)CCCC(CC(C)=O)C 244
25
+ CC(C)(C)OC(=O)NCC(=O)N1CCN(CC1)C(CN2C(c3c(cccc3)S2)=O)=O 257
26
+ C1CN(CCC1Nc2nc(N)c(C(c3cc(ccc3)F)=O)s2)C(C)=O 259
27
+ C1COCCN1C(=O)C2N(C(CN(C2)S(=O)(=O)c3ccc4c([nH]cc4Cl)c3)=O)CC5CCN(CC5)C=6C=CC(=O)N(C)N=6 264
28
+ C1CC2CCC1N2C(C(C)(C)c3ccc4[nH]c(-c5cc(C)cc(C)c5)c(C(C)CNC(=O)OC(C)(C)C)c4c3)=O 266
29
+ C1COCCN1C(=O)CN2N=Nc3c(C(=O)N)ncn3C2=O 266
30
+ CC(C)CC1c2c(cc(cc2)Cl)C(CN(C1=O)CC(N3CCC(CC3)C(OCC)=O)=O)c4c(cccc4)Br 266
31
+ CC(C)(C)OC(N1CCCCC1C(=O)NC(Cc2cnc(cc2)Br)C(=O)N)=O 273
32
+ CC(C)(C)OC(C(C1C(CC)CCN1)N2CCCC2C(=O)NC(CCSC)C(=O)OC)=O 277
33
+ CC(C)CC(c1csc(n1)-c2ccccc2)C(=O)NCC#N 280
34
+ CC(C)(C)OC(=O)NCC(N1CCC(CC1)(C(=O)NCc2c(cccn2)C)CO)=O 282
35
+ CC(C)(C)OC(NCCOCCOCCNC(=O)COc1c(OC)cc(C=CC(=O)OC)cc1)=O 289
36
+ c1cc(ccc1F)-c2oc(C)c(CC(NCC3CN(C(c4cc(Cl)c(Cl)cc4)=O)CCO3)=O)n2 290
37
+ n1c(n(Cc2c(F)cccc2Cl)c3C(N(C(=O)N(c13)C)C)=O)N4CCCC(C(NCCO)=O)C4 290
38
+ c1cc(ccc1)C=2C=CN(CCC(C)(S(=O)(=O)C)C(NO)=O)C(=O)C=2C 294
39
+ c1cc(ccc1)C=2C=CN(CCC(C)(S(=O)(=O)C)C(NO)=O)C(=O)C=2C 295
40
+ c1cc(ccc1)C=2C=CN(C(=O)C=2C)CCC(C)(C(NOC3CCCCO3)=O)S(=O)(=O)C 296
41
+ O(CC)C(=O)C(C(OCC)=O)CC(c1ccc(cc1)-c2ccc(cc2)NC(CCCC)=O)=O 306
42
+ c1cc(ccc1NC(=O)CCCl)Nc2nc(c(cn2)Br)Nc3ccccc3 306
43
+ c1cc(ccc1NC(N2CC(C3(C(=O)Nc4cc(Cl)ccc34)Cc5cccc(c5)Cl)CCC2)=O)NC(C)=O 306
44
+ c1c(-n2ccnc2)cccc1NC(C)=O 309
45
+ c1c(C)c(c(cc1-c2nc3ccc(cc3c(O)n2)NC(C)=O)C)O 309
46
+ c1cc(ccc1)NC(=O)C2CCN(CC2)Cc3ccc(cc3)-c4nc5c(cc4-c6ccccc6)cnc7n5nc(C)c7 310
47
+ CC(C)[Si](C(C)C)(C(C)C)OCC(c1ccccc1)C(Nc2cc3c(cncc3)cc2)=O 311
48
+ CC(C)(C)OC(NCCC(Nc1ccc2c(n(S(=O)(=O)c3c4c(cccc4)ccc3)nc2)c1)=O)=O 312
49
+ Brc1cccc(Br)c1COC(C)=O 321
50
+ C1CC(CCC1CCCCC)CBr 347
51
+ C(OC)(=O)NC1(C(CC#N)C1)c2cc([N+]([O-])=O)ccc2 352
52
+ c1cc(ccc1C2CCC(CC2)CCCCCOC)Cl 358
53
+ c1cc(ccc1)-c2cnn3cc(-c4ccc(cc4)CCCO)cnc23 361
54
+ C1CN(CCC1(CN2CCN(CC2)Cc3ccccc3)c4ccccc4)C 383
55
+ C(CN1CCC2N3c4c(C2C1)cc(-c5c(c(Cl)ccc5)Cl)cc4CCC3)C 385
56
+ c1cc(ccc1CC=2c3c(cccc3)C(N(N=2)CC4CCCN4CCN5C(c6c(C5=O)cccc6)=O)=O)Cl 385
57
+ C1CN(CCN1c2ccc(cc2)OCCOC)CCN3C4N=C5N(N)C=NC(=C5N4N(C)C3=O)c6ccco6 387
58
+ C1CN(CCO1)CCCc2cc(c3n2ncnc3N)Br 387
59
+ CC(C)(C)n1nc(CCCN2CCN(CC2)c3ccc(cc3)Cl)cc1-c4ccc(cc4)Cl 387
60
+ C1COCCN1CC2Cc3ccccc3CN2C(=O)OCc4ccccc4 391
61
+ CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCC(CC2)Oc3c(cc(F)cc3)C#N 393
62
+ C1CN(CCN1CCn2ccc3c4nc(-c5occc5)nn4c(nc23)N)C(Cc6ccc(cc6F)F)=O 395
63
+ FC(F)(F)C(N(c1ccc(CCC(OCC)=O)c(F)c1)Cc2ccc3c(c2C)N(CCN4CCCCC4)CCC3)=O 395
64
+ CC(C)(CNC(c1ccc(c(Cl)c1)Cl)=O)NCCC=C 411
65
+ CC(C)(C)OC(=O)N1C(CNCc2ccccc2Cl)(CCC1)C 419
66
+ C1c2ccccc2CC1NCCCC3N(CCCC3)Cc4ccccc4 427
67
+ c1cc(ccc1CCNC)-n2c3c(c(C)cc(C)n3)nc2CC 427
68
+ CC(C)(C)OC(N1CCC(CC1)(CN)F)=O 452
69
+ CC(C)(C)[Si](C)(C)OCCC(O)C1=CC(N(C=C1)C2=CC(C)(C)Oc3c2cc(C#N)cc3)=O 477
70
+ c1c2n(CC)cc(c2ccc1OCC)C#N 484
71
+ c1cc(ccc1Cc2c(sc(c2)Br)Cl)OCCC 484
72
+ CC(C)(C)OC(=O)NCCOc1ccc2c(c1)C(C(N3CCCC3)CC2)Cc4cc(c(cc4)Cl)Cl 491
73
+ c1cc(ccc1OCCCCc2cc(OC(=O)C)ccc2)CCN3C(OC(c4ccc5OC(C)(C)OCc5c4)C3)=O 493
74
+ CC(C)(C)OC(=O)N1CC(CC(CO)C1)N(C(=O)c2nc3c(cc(cc3)F)n2CCCCOC)CC(C)C 497
75
+ C1C(CCC(=C1)CCCCC)CO 499
76
+ O=S(=O)(c1cccc(OC)c1)NCCCO 499
77
+ c1cc(ccc1)CC(O)C=CC2N(CCCCCl)C(CC2)=O 519
78
+ CC(C)(C)[Si](C)(C)OC(CCCC(C=CC1C(OC2CCCCO2)CC(Cl)C1CCCc3ccc(C(OC)=O)s3)O)C 520
79
+ c1cc(ccc1)CC(O)C=CC2N(CCCCCl)C(CC2)=O 520
80
+ c1cc(ccc1)CC(=O)C=CC2CCC(N2CCCCCl)=O 521
81
+ CC(C)(C)OC(NC(CCCC)C=O)=O 533
82
+ c1cc(ccc1)CC(C=O)NC(OCC)=O 533
83
+ CC(C)(C)OC(NC(C=O)C(C)C)=O 534
84
+ c1cc(ccc1OCC(=O)N2CCCC(C(OCC)=O)C2)-c3ccc(cc3)C#N 560
85
+ C1CN(CCC1COc2cc3ncnc(c3cc2OC)Nc4c5c(ncc4Cl)OCO5)C(CN(C)C)=O 562
86
+ CC(C)(C)C(C)C(=O)N1CCC(CC1)c2c3c(ncc(NC(=O)c4cccc(C#N)c4)c3C)n(C)c2 562
87
+ C1CC1(C#N)C(=O)N2CCC(C)C(N(c3c4c([nH]cc4)ncn3)C)C2 564
88
+ c1nc(ncc1-c2c(cccc2)F)-n3c4cc(C(N5CCC(OC)C5)=O)ccc4c(S(C)=O)c3 584
89
+ CC(C)(C)OC(NC1C2C1CN(C2)C(c3ccc(cc3)NC(c4ccc(cc4)F)=O)=O)=O 585
90
+ CC(C)(Oc1ccc2c(c(C(=O)OCc3ccccc3)c(C)[nH]2)c1)C(N(CC)CC)=O 588
91
+ CN(C)CC1(CCCCC1)c2cc(c(Cl)cc2)Cl 605
92
+ C1N(CCC1COC(=O)Nc2ccccc2Br)C 610
93
+ CC(C)(C)OC(=O)N1CCC(N(CCCCN(C2Cc3c(CC2)ccc(OC)c3)CCC)CC1)=O 620
94
+ c1ccccc1COC(=O)NC(c2ccccc2)CN3CC(CC3)OCCOCCOCCOCCOCCOC 622
95
+ C1CC(CCN1CCC2c3ccccc3OCC2)NC(C)=O 624
96
+ C1CC(CCN1CCCCn2cnc3c2cccc3)N4c5c(cccc5)NC4=O 624
97
+ C1CCN(C1)CCN(C)CCSC2CCC3(C)C(CCC4C5(CCC(c6ccoc6)C5(CCC34)C)O)C2 624
98
+ c1cc(ccc1C#N)NC(C(=O)OCC)c2c(F)c(OC3CCN(CC3)CCO)cc(OCC)c2 627
99
+ O=S(=O)(c1ccc(cc1)NC(=O)CC2CCN(CC2)CCO)C 630
100
+ CC(C)(C)OC(=O)N(Cc1cc(ccc1I)Br)CC 643
101
+ O=S(=O)(N1C(C(OCC)=O)CN(CC1)Cc2ccc(cc2)Br)c3ccc(cc3)OCC#CC 646
102
+ C1CN(CCC1CNc2nc3c(C(=O)OC)cccc3[nH]2)Cc4cc(Cl)cc(c4O)Cl 647
103
+ CC(C)Nc1cc(Nc2cc3c(ncs3)cc2)ncc1-c4nnc(o4)NC5CCN(CC5)S(=O)(=O)C 666
104
+ C1CCCC1CC(C(NC2CCCN(S(=O)(=O)c3ccccn3)CC2O)=O)NC(=O)c4occc4 668
105
+ CC(C)(C)OC(=O)N1CCC(CC1)N2C(Nc3c2cc(C4CC4)cc3F)=O 689
106
+ N1(c2cc(C)ccc2NC1=O)C(CCC)CC(OCC)=O 689
107
+ c12CN(C(=O)c1cccc2[N+]([O-])=O)CCOC 690
108
+ C1(COCC(C)N1CCNC(C2CCCCN2c3nc4c(cccc4)o3)=O)C 711
109
+ CC(C)(CO)NC(=O)C(Oc1ccc2c(cc(Br)cn2)c1)SC 711
110
+ C1CN(CCO1)CC(C)(C)NC(=O)Cn2nc(-c3cn(nn3)Cc4ccc(cc4)OC)cc2Cc5ccc(cc5)F 712
111
+ CC(C)(C)OC(N(CC(NCC)=O)CCCN1C(=CSC1=Nc2c(cc(cc2)Cl)OC)c3ccc(cc3)F)=O 713
112
+ CC1(C)OC(=O)Nc2c1cc(-c3n(c(cc3)C#N)CC(NCCc4ccc(OC)c(OCC)c4)=O)cc2 716
113
+ CC(C)(C)OC(NCC(=O)NC(C(=O)NC)Cc1ccccc1)=O 719
114
+ C1CN(CCN1c2nccc(NC(=O)NCCC)c2)CC 726
115
+ c1cc(ccc1)C(N2CC(C2)CCOc3ccc(cc3)NC(=O)NC)C 726
116
+ FC(F)(F)c1n(C)c2cc(ccc2c1C(NC)=O)OC 743
117
+ C1CN(CCC1CNc2[nH]c3cccc(C(=O)NC(C)C)c3n2)Cc4cc(Cl)cc(c4O)Cl 744
118
+ c12cc(C)ccc1c3c(c(N)n2)ncc(c3)CCc4ccc(cc4C)C(NC)=O 748
119
+ c1c(ccc(Oc2cc(C(NC)=O)ccc2[N+]([O-])=O)c1F)F 748
120
+ c1cc(ccc1-c2[nH]c(-c3ccccn3)c(-c4ccc5c(c4)OCO5)n2)C(NC)=O 748
121
+ CC(C)CC(Sc1ccc(cc1)Br)c2ccc(cc2)C(NCCC(=O)OC)=O 749
122
+ c1cc(ccc1CC(=O)Nc2cccc3cccnc23)C(NCCCCCCC(OC)=O)=O 749
123
+ O=S(=O)(c1cccc2nsnc12)Nc3c(C(=O)NCC(c4cc(Cl)c(cc4)Cl)C)cc(Cl)cc3 753
124
+ Fc1cc(cc(F)c1)OCCNC 760
125
+ c1(ccccc1OC)OC(CNCCCc2c3cc(ccc3[nH]c2)F)C 760
126
+ c1cc(ccc1Cl)CCNCC(O)C 760
127
+ c1ccccc1C(n2ccc3ccccc23)CCNC 760
128
+ c1cc(ccc1CCNCC2Cc3c(CC2)cccc3)OC 762
129
+ CC(C)(C)n1nc(cc1CC(C)C)CNCCN2CCN(CC2)c3c(C)cc(C)cc3 763
130
+ O=S(=O)(C)c1c(ccc(Br)c1)CNC 770
131
+ O=S(=O)(NCCOCCOc1ccc2c3c(c(nc2c1)N)nc(CCC)s3)C 779
132
+ CC(C)(C)OC(=O)N1C(CC(Nc2ccc(cc2[N+](=O)[O-])Br)C1)CO 785
133
+ CC(C)(C)OC(NCCNc1c2c(ncc1[N+](=O)[O-])cc(OCc3ccccc3)cc2)=O 789
134
+ c1cc(ccc1)-c2cc(NC(C)CCCN(CC)CC)c3c(cccc3)n2 789
135
+ CC(C)(C)OC(=O)Nc1c2c(ncn1)n(-c3cccc(c3)NC)c(c2-c4ccc(cc4)Cl)Cl 798
136
+ C(C)OC(N1CCc2c(ccc3CCC(OC)c23)CC1)=O 811
137
+ CC(C)OC(Cc1c(cc(cc1)[N+](=O)[O-])[N+]([O-])=O)=O 814
138
+ CC(C)(C)OC(NC(C(=O)OC1CCCC1)CCOc2cccc(c2)[N+]([O-])=O)=O 840
139
+ c1cc(ccc1OCC(C#N)(CCCC)C)O 841
140
+ FC(F)(F)c1c(Br)c(ncn1)OCC 849
141
+ O=S(=O)(CCC)N1CCC(CC1)(c2ncccc2)C#N 860
142
+ CC(C)(C)OC(=O)NC(CSC)C 875
143
+ CC(C)(C)[Si](C)(C)Oc1cc(ccc1)-c2ccccc2[N+]([O-])=O 882
144
+ c1cc(ccc1C)S(=O)(=O)OCCCCCC2CCN(CC2)C(=O)OCc3ccccc3 898
145
+ CC(C)(C)OC(=O)N1CC(C1)n2nccc2-c3cc(ccc3O)C(F)(F)F 958
146
+ C1CN(CCN1C)c2nc(SC3CCN(CC3)C(=O)C=C)nc(c2)Nc4ncc(C#N)s4 965
147
+ C1CN(CCO1)CCCOc2c(NC(=O)C=C)cc3c(c2)ncnc3N(C(C)=O)c4ccc(F)c(c4)Cl 968
148
+ CC(C)(C)c1cc(O)c(cc1OC(C(C)(C)C)=O)CC=C 972
149
+ o1c2c(c(c1CC)C)c(O)c(cc2)CC=C 972
150
+ C1CC1C=C(C(N2CCCC2Cn3c4c(c(n3)-c5c(F)cc(cc5)Oc6cccc(F)c6F)c(N)ncn4)=O)C#N 1001
151
+ c1ccccc1COCC2C(CC=CC2)CC#N 1005
152
+ Brc1cc(cc(Br)c1)CC#N 1008
153
+ C(Cc1cc2nccnc2cc1)#N 1011
154
+ c1ccccc1C2C=CCC(NC(=O)C(NC(=O)C(O)CC(C)C)CC(C)C)C(=O)N2CCOC 1076
155
+ c1c(c([N+]([O-])=O)ccc1)CCN 1111
156
+ S(CCOc1ccccc1NN)C 1140
157
+ c1cc(ccc1-c2ncc(nc2)O)N 1142
158
+ Clc1c(c(F)ccc1N)Cl 1145
159
+ FC(F)(F)c1cnc(-c2c(c(O)c(cc2F)Cl)N)c(Cl)c1 1147
160
+ C1CC(CCC1O)Oc2cc3CCC(Oc3cc2)c4ccccc4 1183
161
+ N#Cc1ccc2cc(cc(-c3c4ccccc4ccc3)c2n1)NC(=O)OCC 1210
162
+ CC(C)(NC(C(SC)Oc1ccc2c(cc(Br)cn2)c1)=O)C=NOCCCC 1246
163
+ c1cc(ccc1C#Cc2ncccc2)C(C(=O)Nc3sccn3)CC4CCCC4 1325
164
+ FC(F)(F)C(=O)N(Cc1ccnc2ccccc12)C3CC(Cc4ccccc4)N(CC3)C(=O)c5c(cccc5Cl)Cl 1349
165
+ c1cc(ccc1)C2COCC(N2)=O 1359
166
+ O=S(=O)(C)NC(c1ccc(c(Cl)c1)OCc2cc(F)c(cc2)F)=O 1391
167
+ C1CC(CCC12OCCO2)c3c(cc(OCOC)cc3)OCOC 1461
168
+ c1cc(ccc1OCCCN(C)C)C(Cl)=O 1485
169
+ Clc1cc(cc(Cl)c1OCCCCCCCCCCCC)C(Cl)=O 1487
170
+ c1(C(=O)Cl)cc2c(C(=O)c3c(O2)cccc3)cc1 1487
171
+ C(Cl)(=O)c1ccc(C#N)cc1C 1491
172
+ C1CCN(C1)C(=O)c2ccc3c(c2)Oc4c(cccc4)C3=O 1496
173
+ C1CCN(C1)C(=O)c2ccc3c(c2)Oc4c(cccc4)C3=O 1497
174
+ CC(C)(C)OC(NC1CN(CCC1)C(c2ccc(c(c2)[N+](=O)[O-])NC)=O)=O 1497
175
+ c1cc(ccc1C(N(C)C)=O)CNC(N2C(C)CN(c3ccc(c(Cl)c3)C#N)C(C)C2)=O 1497
176
+ c1cc(ccc1C(=O)N2c3ccccc3CCc4ccccc4C2)NC(c5c(cccc5)C)=O 1503
177
+ C1CC(CCN1C(N)=N)CNC(=O)c2cc(OCCc3c(Cl)cc(Cl)cc3)c(OC)cc2 1511
178
+ CC(C)(C)OC(N1CCC(CC1)Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)O)ccn2)=O 1511
179
+ c1cc(ccc1C(NCc2c(nc(C)cc2C)O)=O)C(C)OCC 1511
180
+ c1cc(ccc1C(c2cc(OC)c(OC)cc2)=O)C(NCCOc3cc(ccc3)C#N)=O 1511
181
+ c1cc(ccc1CN2c3c(C(=O)N(C2=O)Cc4ccc(cc4)C(NCC5COC5)=O)cccc3)C 1511
182
+ c1nc(ncc1C)C2(CC2)NC(c3ccc(C)c(c3)-c4cc5c(c(-c6ccc(cc6)F)oc5cc4)C(=O)NC)=O 1511
183
+ Clc1ccc(c(Cl)c1)CCNC(c2ccc3c(c2)ccn3-c4ccc(CC(OC)=O)cc4C#N)=O 1513
184
+ C1C2CC3CC(CC1C3N(CC(COc4ccccc4C(NCc5ccc(cc5)C6(N=N6)C(F)(F)F)=O)O)C)C2 1514
185
+ c1cc(ccc1)CCNC(=O)c2ccccc2NC(=O)c3ccc(OC)c(Cl)c3 1514
186
+ c1cc(ccc1C(Nc2ccc(cc2)N3C4C(CC3)N(C)CC4)=O)OCCCC 1527
187
+ c1cc(ccc1C(OCC)=O)NC(c2ccc3c(N(S(=O)(=O)c4c(OC)ccc(Cl)c4)CCO3)c2)=O 1532
188
+ c1cc(ccc1NC(c2ccc3c(c2)C(C)(C)CCC3(C)C)=O)C(Nc4c(N)cccc4)=O 1532
189
+ c1ccccc1NC(=O)c2c(Cl)cccc2C 1534
190
+ c1cc(cc(OCCC)c1OC)CBr 1553
191
+ c1cc(ccc1CN2C(=O)N(N=C(OC)C2=O)c3c(CC#N)cccc3)Cl 1557
192
+ c1ccccc1Sc2ccc(cc2C)CC#N 1557
193
+ Cc1cccc(C)c1COc2cccc(CC#N)c2C 1559
194
+ c1cc(ccc1CC2SC(NC2=O)=O)OCCN(c3nc4ccccc4s3)C 1563
195
+ c1(c(c(c(OC)c(c1C)CC[N+]([O-])=O)C)C)OC 1568
196
+ c1cc(CC[N+](=O)[O-])cc(C)c1OC 1568
197
+ c1(c(c(c(OC)c(CCN)c1C)C)C)OC 1572
198
+ c1cc(cc(C)c1OC)CCN 1572
199
+ c1(c(c(c(OC)c(CCN)c1C)C)C)OC 1575
200
+ c1cc(cc(C)c1OC)CCN 1575
201
+ c1cc(ccc1)-c2oc(C)c(n2)COc3ccc(cc3)CCl 1585
202
+ c1cc(ccc1)C(OCCOc2cccc(CN3CC(Nc4c5ccncc5ccc4)CC3)c2)=O 1596
203
+ C1CN(CCN1Cc2cc(ccc2OCc3ccccc3)C=O)c4ccccc4 1601
204
+ C1COCCN1Cc2cc3c(cc2)n(c(CN(C(=O)c4c(ccc(F)c4)F)CCC)n3)CCC 1601
205
+ c1cc(ccc1CN2CCC(CC2)c3nnc([nH]3)-c4cnc(cc4)OC)-c5c(cc6c(ccnc6O)n5)-c7ccccc7 1601
206
+ c1ccccc1CCNCc2c(OCCCN3CCOCC3)c(OC)ccc2 1616
207
+ Cc1cc(cc(C)c1OC)CO 1642
208
+ c1cc(ccc1)CN2c3cc(ccc3OCC2)Cc4c(C(C)C)ccc(Br)c4 1645
209
+ O=Cc1c(N)cccc1OC 1662
210
+ c1(cc(cc(C)c1OC)C=O)C 1665
211
+ c1(cc(c(C)cc1)Br)C=O 1666
212
+ c1cc(ccc1-c2ccc(cc2C)N3C(CCC3)=O)C(OC)=O 1681
213
+ C1CN(CCN1c2ccc(C(Nc3c4c(n[nH]3)ccc(Cc5cc(F)cc(c5)F)c4)=O)c(NC6CCOCC6)c2)C 1682
214
+ CN(C)CCOc1ccccc1NC(=S)N 1688
215
+ CN(C)CCOc1ccccc1NC(=S)N 1689
216
+ c1ccccc1C(NC(=S)Nc2ccccc2OCCN(C)C)=O 1690
217
+ C1(C)CN(CC(C)N1)CC(=O)Nc2cccc(c2C)F 1694
218
+ Clc1cc(cc(Cl)c1N2C=3C(=C(N2)C(C)C)C(=O)N=C(Cc4ccc(cc4)NC(=O)CN5CCNCC5)N=3)Cl 1694
219
+ C1C2CC3CC1CC(C2)(C3)C(Nc4ccc5nc(N)sc5c4)=O 1701
220
+ CC(C)(C)CC1NC(C(C12c3c(cc(cc3)Cl)NC2=O)c4cc(Cl)cc(c4)F)C(Nc5c(cc(cc5)C#N)OC)=O 1701
221
+ O=S(=O)(CC)N1CCN(CC1)c2ccc(cc2)NC(C3CCc4cc(OC)cc(N5CCN(CC5)C)c4O3)=O 1701
222
+ C1CC(CCC1)C(=O)Nc2cc(ccc2)CCN3CCN(CC3)c4cccc5c4ccc(C)n5 1702
223
+ CC(C)(C)[Si](C)(C)OCC(C(=O)OC)N1C(c2cccc(c2C=C1)NC(C(C)c3ccc(cc3)Cl)=O)=O 1703
224
+ CC(C)(CO)c1n(c2cc(F)c(cc2c1)NC(=O)C3(CC3)c4cc5OC(F)(F)Oc5cc4)CC6OC(C)(C)OC6 1703
225
+ c1cc(ccc1)C(c2ccccc2)C(Nc3ccc(cc3)S(=O)(=O)N(CC)CC)=O 1703
226
+ c1cc(ccc1Oc2ccccc2)CC(Nc3cc4c(nn(c4)CCN(C)C)cc3)=O 1703
227
+ c1cc(ccc1-c2nn(CC)cc2-c3c4cc[nH]c4ncc3)NC(=O)OC 1722
228
+ CC(C)(C)c1cc(c(OC)c(CO)c1)NC(=O)OCC(Cl)(Cl)Cl 1723
229
+ C1C2(CC1)C(=N)NC(CS2(=O)=O)(c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F)C 1731
230
+ c1c(Cl)c(c(cc1)Cl)C(Nc2ccc(cc2)CC(NC(=S)C3(CCCC3)CCCCS(=O)(=O)C)C(=O)OC)=O 1740
231
+ c1ccccc1C(=O)Nc2ccc(cc2)CN3CC=C(CCC(OC)=O)C3=O 1740
232
+ c1(cccc(NC(CCC)=O)c1)NC(=O)c2cccc(Cl)c2 1741
233
+ C1CN(CCN1C(C)=O)c2ccc(NS(=O)(=O)C)c(c2)C 1756
234
+ CC(C)(C)C1C(=C(C=2N=S(C)(c3cc(ccc3N=2)NS(=O)(=O)C)=O)C(N1Cc4cc(Cl)c(cc4)F)=O)O 1756
235
+ CC(C)(C)c1ccc(cc1)CN2C(=O)N(CCC2)Cc3ccc(cc3)NS(=O)(=O)C 1756
236
+ CC(C)(C)c1ccc(cc1)CN2c3c(N(Cc4ccc(cc4)NS(=O)(=O)C)C2=O)cccc3 1756
237
+ O=S(=O)(C)Nc1ccc2c(c1)C3=NC=C(C(OCC)=O)C(=O)N3C=C2C 1756
238
+ O=S(=O)(Nc1ccc2c(c(C(=O)C)c[nH]2)c1)c3ccccc3 1760
239
+ c1nc2c(c(Nc3cc(c(Cl)cc3Cl)OC)c1C#N)cc4cc(c(OCCCl)cc4c2)OC 1769
240
+ O=S(=O)(c1c(Nc2nc(Nc3c(OC(C)C)cc(c(Br)c3)C)ncc2C)cccc1)C(C)C 1775
241
+ c1cc(ccc1Cl)C2c3nc(nc(c3CC2)N(C)C)Nc4cc(OC)c(cc4)-n5cc(nc5)Cl 1775
242
+ FC(F)(F)c1c(Cl)nc(nc1)Nc2ccc(cc2)C(=O)OCc3ccccc3 1776
243
+ c1cc(ccc1N2CCN(CC2)C)Nc3nc4N(Cc5ccccc5Br)C(=O)C=Cc4cn3 1777
244
+ N(=C=S)c1c(c(ccc1Cl)OC)Cl 1783
245
+ c1cc(ccc1CC(=O)OC)Oc2cc(N=C=S)ccc2 1783
246
+ CC(C)(C)OC(=O)N1CCC(Oc2ccc(cc2)F)C1 1787
247
+ c1cc(ccc1)-c2c(cc(cc2)-c3nc4cc(c(OC(C)=O)cc4c(O)n3)OC)F 1788
248
+ CC(C)(C)OC(N1CC(c2cc(OCC3CC3)ccc2C1)O)=O 1797
249
+ O=S1(=O)CCCN1c2ccc(cc2)-c3c(c4c(cc(OCCN5CCOCC5)cc4)n3CC)C#N 1800
250
+ CC(C)(C)C(=O)OCN1C=Nc2cc(c(cc2C1=O)OC)OCCCBr 1801
251
+ C1CN(CCC1CCCOc2cc(C)c(c(C)c2)Br)c3nc(C(C)C)no3 1802
252
+ FC(F)(F)Oc1ccc(cc1)C#CCCCOc2cc(C)c(cc2OC)OC(C)(C)C(=O)OC 1808
253
+ FC(F)(F)S(=O)(=O)Oc1ccc2C=C(c3cc(Cl)ccc3)N(CC(=O)NC(C)C)C(c2c1)=O 1827
254
+ CC(C)(C)[Si](C)(C)Oc1cc(ccc1)Sc2cc3C=C(C)C(C)(C)Oc3cc2 1829
255
+ Cc1cc(cc(C)c1Oc2ccc(OC)c(Oc3ccccc3)c2)[N+]([O-])=O 1830
256
+ Clc1cccc(c1)-c2noc(C)c2CO 1879
257
+ c1cc(ccc1-c2nc3N(CCCCCCC(=O)OCC)CCCc3nc2-c4ccc(cc4)C)C 1915
258
+ c1cc(ccc1C#N)Nc2c3CCC(c3ncn2)OC 1921
259
+ C1CC1Cc2nc(ncc2-c3nc(NC4COCCC4)ncc3)N 1927
260
+ c1cc(ccc1F)C2CCc3c2nc(Nc4ccc(-n5nc(nc5)C)c(OC)c4)nc3NC 1929
261
+ C1CCN(C1)c2c3cc(c(cc3nc(c2)C)OCc4ccccc4)Br 1945
262
+ c1cc(ccc1-c2nc3C(C)(C)OCc3c(N4CC5CCC(C4)O5)n2)Br 1946
263
+ FC(F)(F)c1ccc(cc1)C#Cc2ccc(cc2)OC3OCCCC3 1971
264
+ c1ccccc1COc2ccc(Cl)cc2Cn3nc(cc3C)C#N 1976
265
+ CN(C)c1n(Cc2ccccc2F)nc(c1)C#N 1978
266
+ c1cc(ccc1C)C2CCCN2c3nc(cc(Nc4sc(C#N)cn4)n3)C(NC(C)CO)=O 1998
267
+ c1(cccnc1OCC(C)F)Nc2c3c(c(sc3ncn2)C(NCCO)=O)C 1999
268
+ c1cc2c(cc1C(=O)c3c(F)cc(OC)cc3)ccc(OC)c2 2012
269
+ c1c(OC(C)=O)cc(cc1)CCCCO 2025
270
+ CC(C)(C)N1c2ccc(CCCO)cc2C(=O)C(C(NCc3ccc(cc3)Cl)=O)=C1 2026
271
+ O(COC)c1ccc2ccc(nc2c1C#N)CO 2038
272
+ c1c2c(c([N+](=O)[O-])c(OCOC)c1)nc(CO)cc2 2038
273
+ c1(C)cc(nc(Cl)n1)C=NO 2053
274
+ c1(C)cc(nc(Cl)n1)C=O 2057
275
+ C1(C(Nc2c(c(Cl)c(cc2N1)Cl)C#N)=O)=O 2060
276
+ CCCCCCCCCCCCc1ccc(O)c(c1)N 2072
277
+ Nc1c2c(ccc1)cnc(c2)COC 2072
278
+ C1C2(CC1)S(=O)(=O)CC(NC2=N)(c3cc(ccc3F)N)C 2074
279
+ c1c(c(cc(F)c1Br)O)N 2074
280
+ c1cc2c(CCC(NC(CC)=O)C2)c(N)c1OC 2076
281
+ FC(F)(F)c1ccc(C)c(c1)N 2078
282
+ c1cc(ccc1OS(=O)(=O)C)CCOc2ccc(cc2)CC(OCCCCCC)C(=O)OC 2100
283
+ CC(C)(C)OC(NCc1ccc(cc1)-c2cccc(OCCCCOCc3ccccc3)c2)=O 2101
284
+ C[Si](C)(C)CCOCn1c2c(c(C=O)n1)cc(cc2)-c3cc(cnc3)NC(=O)C(C)(C)C 2112
285
+ c12c(N(C(=O)O1)C)cc(cc2)-c3cnccc3C(C)O 2112
286
+ CN(C)S(=O)(=O)c1c(cc(cc1)-c2c(ccc(NC(=O)C3(CC3)c4cc5OCOc5cc4)c2)C)C(O)=O 2117
287
+ C(C)N(CC)C(=O)c1c(c2c(c(-c3ccc(cc3)OC)c1)cccc2)OC 2119
288
+ CC(C)(CC1(CC(N(C(C)c2ccc(cc2)-c3ccc(O)nc3)CC1)=O)c4ccccc4)O 2131
289
+ C1CN(CCC1=O)c2cccc(-c3ccnc(Cl)n3)c2 2142
290
+ c1(C=O)cc(c(C)cc1)-c2ccnc(Cl)n2 2142
291
+ C(=O)(OC)C(C)c1c(F)cc(Br)c(c1)F 2148
292
+ c1cc(C(C)C(O)=O)cc(N)c1N 2155
293
+ Nc1c(O)c(Cl)cc(F)c1N2N=NN(CCCF)C2=O 2204
294
+ C1COCCN1c2nn3cc(NC(c4c(cnn4C)C(N5CC(C5)F)=O)=O)ccc3n2 2241
295
+ C1CC1NC(c2cnn3ccc(nc23)N4C(c5cc(cc(OCCOC)c5)F)CCC4)=O 2278
296
+ c1cc(ccc1)-c2c(COc3ccc(cn3)C(NC(CO)C)=O)c(on2)C 2293
297
+ C1CN(CCN1C)c2ncc(cc2)C(=O)NCc3ccccc3 2294
298
+ CC(C)(C)OC(=O)NCC(c1ncc(C(=O)NCc2ccccc2)cc1)O 2294
299
+ FC(F)(F)c1c(cccc1)-c2n(C)cc(C(Nc3ccc(cc3)S(=O)(=O)C)=O)c2C 2296
300
+ O=S(=O)(Nc1cn(c(C#N)c1)C)C 2304
releases/n1-n5-composites-inchi-v1/payload/splits/primary/assets/composite.manifest.json ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "input_sha256": "b8ae66286106db9695e20a0cfd80e65e3d661ab8eddc2e37102bce5f5fbb0aa4",
3
+ "policy_compatibility": "requires this exact ordered vocabulary",
4
+ "preserve_stereo": false,
5
+ "reaction_indices_semantics": "zero-based unique product/rule training-pair indices",
6
+ "rule_count": 3185,
7
+ "rules_sha256": "af1b14fbeca412af9a72d5259150b04adb214729b9aeeaadd2cb8a9903fe5c5c",
8
+ "schema": "synplan-rules/2",
9
+ "stereo_schema": 1
10
+ }
releases/n1-n5-composites-inchi-v1/payload/splits/primary/assets/composite.tsv ADDED
The diff for this file is too large to render. See raw diff
 
releases/n1-n5-composites-inchi-v1/payload/splits/primary/assets/composite_policy_data.tsv ADDED
The diff for this file is too large to render. See raw diff
 
releases/n1-n5-composites-inchi-v1/payload/splits/primary/assignments.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
releases/n1-n5-composites-inchi-v1/payload/splits/primary/preparation.json ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "implementation": {
3
+ "identity.py": "373e417ec6647a82879f9377845a5fd555cfba89eeaa89fbab1dc096139f5b2a",
4
+ "splitting.py": "8b6fd9b1ef8ccd00effec63257f9f2155a7355d47a9f79dc8b0b0b430b5e219d"
5
+ },
6
+ "inputs": [
7
+ {
8
+ "path": "/Users/almazgil/Developer/projects/retrocomposite/data/releases/n1-n5-composites-inchi-v1/cohorts/primary/preparation.json",
9
+ "sha256": "776b6d10757d2bc56bda53b41cb4a60fb0a15e5ead2ac37450922ac6593ab22c"
10
+ },
11
+ {
12
+ "path": "/Users/almazgil/Developer/projects/retrocomposite/data/releases/n1-n5-composites-inchi-v1/cohorts/preparation.json",
13
+ "sha256": "6eb8305855b81a4eb8ba6b144ae7390e259a8b3823516874dc32c8ff2fafd88d"
14
+ },
15
+ {
16
+ "path": "/Users/almazgil/Developer/projects/retrocomposite/data/releases/n1-n5-composites-inchi-v1/cohorts/primary/support.json",
17
+ "sha256": "1ec9af703f97b8fad2505b066b1ce3337e9e1a05df2995c6cefd8060f9757194"
18
+ },
19
+ {
20
+ "path": "/Users/almazgil/Developer/projects/retrocomposite/data/releases/n1-n5-composites-inchi-v1/cohorts/primary/composite.tsv",
21
+ "sha256": "af1b14fbeca412af9a72d5259150b04adb214729b9aeeaadd2cb8a9903fe5c5c"
22
+ },
23
+ {
24
+ "path": "/Users/almazgil/Developer/projects/retrocomposite/data/releases/n1-n5-composites-inchi-v1/cohorts/primary/composite_policy_data.tsv",
25
+ "sha256": "fc8f97c59009672ea6d6c3eb90c7928f6c0306ecbcca1cec5a5eda9115bfc1d7"
26
+ }
27
+ ],
28
+ "kind": "grouped-split",
29
+ "outputs": {
30
+ "assets/composite.manifest.json": "9d5316b542c8b0ddf05b8ef2a6c2c981e4066c8ba4eaa8f448baef9686cc21a7",
31
+ "assets/composite.tsv": "af1b14fbeca412af9a72d5259150b04adb214729b9aeeaadd2cb8a9903fe5c5c",
32
+ "assets/composite_policy_data.tsv": "fc8f97c59009672ea6d6c3eb90c7928f6c0306ecbcca1cec5a5eda9115bfc1d7",
33
+ "assignments.jsonl": "2926154da97c191d252d95bab391f3d5111bb2ac855bad58bf9c094ee081a24a",
34
+ "split.json": "ad52d8cd5aa6e67b7959c3fb41eeca2388ac6f033a8aec62ece9bbbbbc644d41",
35
+ "train.tsv": "a407298cbc1572f75560a55cfdd877ed883cccd95fd8fdd94ec8da5a1df61d9d",
36
+ "validation.tsv": "d1216c827f7642557f28af6b4fb702be1d37c96143a459b8e7d00d0190ef9d61"
37
+ },
38
+ "schema": "retrocomposite-preparation/1",
39
+ "software": {
40
+ "SynPlanner": "1.8.0",
41
+ "chython-synplan": "1.108",
42
+ "retrocomposite": "0.1.0",
43
+ "route-inspector": "3.0.0.dev0"
44
+ },
45
+ "stereo": "ignored"
46
+ }
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+ "source_assets": "/Users/almazgil/Developer/projects/retrocomposite/data/releases/n1-n5-composites-inchi-v1/cohorts/primary",
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+ "source_manifest_sha256": "776b6d10757d2bc56bda53b41cb4a60fb0a15e5ead2ac37450922ac6593ab22c",
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+ "status": "ready",
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+ "train_rows": 3809,
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+ "validation_rows": 423
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+ }
releases/n1-n5-composites-inchi-v1/payload/splits/primary/train.tsv ADDED
The diff for this file is too large to render. See raw diff
 
releases/n1-n5-composites-inchi-v1/payload/splits/primary/validation.tsv ADDED
@@ -0,0 +1,424 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ product_smiles rule_id
2
+ C1CC1N(C)Cc2c(ccc(C#Cc3ccc(cc3)CC(=O)OC)c2)C(=O)OC(C)C 8
3
+ c1cc(ccc1Cl)C#Cc2ccc(c(C#N)n2)N 8
4
+ C1(Cl)CCOc2cc(ccc12)F 22
5
+ Clc1cc2c(cc1)[nH]c(c2)C(=O)NC3Cc4ccccc4N(CCO)C3=O 31
6
+ FC(F)(F)c1ccc(cc1)CCC=O 42
7
+ Clc1cnc(Oc2cccc(CBr)c2)cc1 94
8
+ O=S(=O)(c1ccc(c(c1)Cl)CBr)C 96
9
+ O=S(=O)(c1c(CO)ccc(Br)c1)C 109
10
+ FC(F)(F)COc1ccc(cc1)N=C=S 157
11
+ CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OCC=C)C#N 168
12
+ CC(C)(C)OC(N1Cc2c(cccc2C1)C#N)=O 178
13
+ O=S1(=O)N(c2ccc(cc2)Cl)C(=O)N(c3cc(OC(C)C)ccc13)C 209
14
+ c1cc(ccc1)CN2CC3C(CC(C2)C3)=O 212
15
+ C1CC(CCN1c2ccc([N+](=O)[O-])c(OC)c2)N3CC(CCC3)O 223
16
+ C1C(CC1N)(c2ncccc2)C#N 228
17
+ C1C(CC1N)(c2ncccc2)C#N 229
18
+ c1(cc(F)c(cc1)F)C(N)C(C)O 238
19
+ CC(C)(C)OC(=O)NC(CC(C)C)C(N1C(CC)CCC1C(N)=O)=O 240
20
+ CC(C)(C)OC(N1C(C(N2C(C#N)CCC2)=O)C3CC1C(OCC(N)=O)C3)=O 240
21
+ CC(C)(C)OC(NCc1c(c2c(ccc(OCCCCC(=O)N)c2)nc1CC(C)C)-c3ccc(cc3)C)=O 240
22
+ C1C(CC1N=[N+]=[N-])(c2ncccc2)C#N 267
23
+ FC(F)(F)C(C(C)(C)C(c1ccccc1)c2ccc3c(cnn3-c4ccc(cc4)F)c2)O 269
24
+ C1CC(CCC1O)(C)O 270
25
+ CC(C)(C)OC(NC(CCc1ccc(cc1)Br)C(C)O)=O 271
26
+ C1CC(CCN1C)c2c3c(cc4c(N(CC4)C(C)=O)c3)[nH]c2 297
27
+ CC(C)CCCC(CC(C)=O)C 323
28
+ CC(C)(C)OC(N1CC(C1)N2CCN(CC2)C(CNc3c(OC)cc(Cl)c(I)c3)=O)=O 339
29
+ CC(C)(C)OC(=O)NCC(=O)N1CCN(CC1)C(CN2C(c3c(cccc3)S2)=O)=O 340
30
+ C1CN(CCC1Nc2nc(N)c(C(c3cc(ccc3)F)=O)s2)C(C)=O 343
31
+ c1(cccc(F)c1Oc2ccc(cc2)-c3c4c(n(CC5CCCN5C(=O)CC#N)n3)ncnc4N)F 344
32
+ C1CCN1C(=O)Cc2ccc(cc2)OCCC3C(C4CCN(CC4)c5onc(C(C)C)n5)C3 350
33
+ C1COCCN1C(=O)C2N(C(CN(C2)S(=O)(=O)c3ccc4c([nH]cc4Cl)c3)=O)CC5CCN(CC5)C=6C=CC(=O)N(C)N=6 350
34
+ C1COCCN1C(=O)CN2N=Nc3c(C(=O)N)ncn3C2=O 352
35
+ CC(C)CC1c2c(cc(cc2)Cl)C(CN(C1=O)CC(N3CCC(CC3)C(OCC)=O)=O)c4c(cccc4)Br 352
36
+ CC(C)(C)OC(N1CCCCC1C(=O)NC(Cc2cnc(cc2)Br)C(=O)N)=O 362
37
+ CC(C)(C)OC(C(C1C(CC)CCN1)N2CCCC2C(=O)NC(CCSC)C(=O)OC)=O 366
38
+ CC(C)(C)OC(=O)NCC(N1CCC(CC1)(C(=O)NCc2c(cccn2)C)CO)=O 372
39
+ c1cc(ccc1F)C2CC2NC(CCCC(NC(=O)c3ccc(cc3)F)C(=O)N4CCN(CC4)C)=O 372
40
+ CC(C)(C)OC(NCCOCCOCCNC(=O)COc1c(OC)cc(C=CC(=O)OC)cc1)=O 380
41
+ c1cc(ccc1F)-c2oc(C)c(CC(NCC3CN(C(c4cc(Cl)c(Cl)cc4)=O)CCO3)=O)n2 381
42
+ n1c(n(Cc2c(F)cccc2Cl)c3C(N(C(=O)N(c13)C)C)=O)N4CCCC(C(NCCO)=O)C4 381
43
+ c1cc(ccc1)C=2C=CN(CCC(C)(S(=O)(=O)C)C(NO)=O)C(=O)C=2C 386
44
+ c1cc(ccc1)C=2C=CN(CCC(C)(S(=O)(=O)C)C(NO)=O)C(=O)C=2C 387
45
+ c1cc(ccc1)C=2C=CN(C(=O)C=2C)CCC(C)(C(NOC3CCCCO3)=O)S(=O)(=O)C 389
46
+ O(CC)C(=O)C(C(OCC)=O)CC(c1ccc(cc1)-c2ccc(cc2)NC(CCCC)=O)=O 404
47
+ c1cc(ccc1NC(N2CC(C3(C(=O)Nc4cc(Cl)ccc34)Cc5cccc(c5)Cl)CCC2)=O)NC(C)=O 404
48
+ c1c(-n2ccnc2)cccc1NC(C)=O 407
49
+ c1c(C)c(c(cc1-c2nc3ccc(cc3c(O)n2)NC(C)=O)C)O 407
50
+ c1cc(ccc1)NC(=O)C2CCN(CC2)Cc3ccc(cc3)-c4nc5c(cc4-c6ccccc6)cnc7n5nc(C)c7 408
51
+ CC(C)[Si](C(C)C)(C(C)C)OCC(c1ccccc1)C(Nc2cc3c(cncc3)cc2)=O 409
52
+ Brc1cccc(Br)c1COC(C)=O 422
53
+ C1CC(CCC1CCCCC)CBr 460
54
+ C(OC)(=O)NC1(C(CC#N)C1)c2cc([N+]([O-])=O)ccc2 468
55
+ c1cc(ccc1C2CCC(CC2)CCCCCOC)Cl 478
56
+ c1cc(ccc1)-c2cnn3cc(-c4ccc(cc4)CCCO)cnc23 481
57
+ C1CN(CCC1(CN2CCN(CC2)Cc3ccccc3)c4ccccc4)C 509
58
+ C(CN1CCC2N3c4c(C2C1)cc(-c5c(c(Cl)ccc5)Cl)cc4CCC3)C 512
59
+ C1CN(CCN1CCCCC23c4c(NC2=O)cccc4CCC3)C5c6c(cccc6)CCCC5 512
60
+ c1cc(ccc1CC=2c3c(cccc3)C(N(N=2)CC4CCCN4CCN5C(c6c(C5=O)cccc6)=O)=O)Cl 512
61
+ C1CCN(C1)CC2CCN(CC2)C(CC3C(=O)NC=CN3S(=O)(=O)c4cc(C)c(Cl)cc4C)=O 514
62
+ CC(C)(C)n1nc(CCCN2CCN(CC2)c3ccc(cc3)Cl)cc1-c4ccc(cc4)Cl 514
63
+ CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCC(CC2)Oc3c(cc(F)cc3)C#N 522
64
+ C1CN(CCN1CCn2ccc3c4nc(-c5occc5)nn4c(nc23)N)C(Cc6ccc(cc6F)F)=O 524
65
+ C1CN(CCO1)CC2Oc3c(ccc(S(=O)(=O)C)c3)CC2 524
66
+ FC(F)(F)C(N(c1ccc(CCC(OCC)=O)c(F)c1)Cc2ccc3c(c2C)N(CCN4CCCCC4)CCC3)=O 524
67
+ CC(C)(CNC(c1ccc(c(Cl)c1)Cl)=O)NCCC=C 548
68
+ CC(C)(C)OC(=O)N1CCC(CC1)(Cc2ccc(cc2)F)CNC3CC3c4ccccc4 556
69
+ CC(C)(C)OC(=O)N1C(CNCc2ccccc2Cl)(CCC1)C 559
70
+ CC(C)(C)OC(=O)N1CCC(CC1)(Cc2ccc(cc2)F)CNC3CC3c4ccccc4 559
71
+ O=S1(=O)c2c(C(c3ccccc3)NC(CC)(C1)CCCC)cc(c(CCCNCCS(=O)(=O)O)c2)OC 559
72
+ C1c2ccccc2CC1NCCCC3N(CCCC3)Cc4ccccc4 567
73
+ c1cc(ccc1CCNC)-n2c3c(c(C)cc(C)n3)nc2CC 567
74
+ CC(OC1CC2C(C(CCC2(C)C1=C)C3(C)C(COC(=O)C)CC(OC(=O)C)CC3)CN=[N+]=[N-])=O 574
75
+ c1cc(ccc1CCCCN=[N+]=[N-])OC 575
76
+ CC(C)(C)OC(N1CCC(CC1)(CN)F)=O 595
77
+ CC(C)(C)[Si](C)(C)OCCC(O)C1=CC(N(C=C1)C2=CC(C)(C)Oc3c2cc(C#N)cc3)=O 621
78
+ CC(C)(COC)C1Cc2c(C3=CC(C(=CN13)C(OCC)=O)=O)cc(OC)c(OCCOCC)c2 633
79
+ c1c2n(CC)cc(c2ccc1OCC)C#N 635
80
+ c1cc(ccc1Cc2c(sc(c2)Br)Cl)OCCC 635
81
+ CC(C)(C)OC(=O)NCCOc1ccc2c(c1)C(C(N3CCCC3)CC2)Cc4cc(c(cc4)Cl)Cl 643
82
+ c1cc(ccc1OCCCCc2cc(OC(=O)C)ccc2)CCN3C(OC(c4ccc5OC(C)(C)OCc5c4)C3)=O 645
83
+ C1C(CCC(=C1)CCCCC)CO 652
84
+ O=S(=O)(c1cccc(OC)c1)NCCCO 652
85
+ CC(C)(C)OC(N1CC(C1)COS(=O)(=O)C)=O 659
86
+ c1cc(ccc1)CC(O)C=CC2N(CCCCCl)C(CC2)=O 677
87
+ c1cc(ccc1)CC(O)C=CC2N(CCCCCl)C(CC2)=O 678
88
+ c1cc(ccc1)CC(=O)C=CC2CCC(N2CCCCCl)=O 679
89
+ c1cc(ccc1C(=O)OC)CCC(CCC2(CC2)CC(OCC)=O)C=Cc3c(O)cccc3 681
90
+ c1cc(ccc1C(=O)OC)CCC(CCC2(CC2)CC(OCC)=O)C=Cc3c(O)cccc3 683
91
+ c1cc(ccc1C(=O)OC)CCC(C=O)CCC2(CC2)CC(OCC)=O 689
92
+ CC(C)(C)OC(NC(CCCC)C=O)=O 691
93
+ c1cc(ccc1)CC(C=O)NC(OCC)=O 691
94
+ CC(C)(C)OC(=O)N1CCC(CC1)(Cc2ccc(cc2)F)C=O 692
95
+ CC(C)(C)OC(NC(C=O)C(C)C)=O 692
96
+ CC(C)(C)OC(NC(C=O)CC(C(C)C)Cc1cc2c(cccc2OCCOC)cc1)=O 693
97
+ c1cc(ccc1-n2nc3CCN(CCc3c2)C4CCC4)NS(=O)(=O)C 711
98
+ c1cc(ccc1OCC(=O)N2CCCC(C(OCC)=O)C2)-c3ccc(cc3)C#N 724
99
+ CC(C)CC1c2c(cc(cc2)Cl)C(CN(C1=O)CC(N3CCC(CC3)CC(=O)OCC)=O)c4c(cccc4)Br 725
100
+ C1CN(CCC1COc2cc3ncnc(c3cc2OC)Nc4c5c(ncc4Cl)OCO5)C(CN(C)C)=O 727
101
+ C1CC1(C#N)C(=O)N2CCC(C)C(N(c3c4c([nH]cc4)ncn3)C)C2 729
102
+ C1CC(CCC1C(=O)N2CCC(CC2)N(C)C)Nc3nc(ccn3)-n4ccc5c4cccc5OCCCS(=O)(=O)C 730
103
+ c1nc(ncc1-c2c(cccc2)F)-n3c4cc(C(N5CCC(OC)C5)=O)ccc4c(S(C)=O)c3 762
104
+ CC(C)(C)OC(NC1C2C1CN(C2)C(c3ccc(cc3)NC(c4ccc(cc4)F)=O)=O)=O 763
105
+ CC(C)(C)OC(NC1Cc2c(CC1)ccc(OCCCC(=O)N(C)C)c2)=O 771
106
+ CC(C)(Oc1ccc2c(c(C(=O)OCc3ccccc3)c(C)[nH]2)c1)C(N(CC)CC)=O 771
107
+ C(C)N(CC)CCC1(C=CCC=C1)c2ccccc2 794
108
+ CN(C)CC1(CCCCC1)c2cc(c(Cl)cc2)Cl 795
109
+ c1ccc2CN(Cc2c1)C(=O)c3nc(nc4ccc(cc34)-c5c(CN(CC)CC)ccc(F)c5)N 802
110
+ c1cc(ccc1SCCCN2CCC(CC2)c3c4c(n(c3CC)-c5ccccc5)cc(F)cc4)F 815
111
+ CC(C)(C)OC(=O)N1CCC(N(CCCCN(C2Cc3c(CC2)ccc(OC)c3)CCC)CC1)=O 819
112
+ c1ccccc1COC(=O)NC(c2ccccc2)CN3CC(CC3)OCCOCCOCCOCCOCCOC 821
113
+ C1CC(CCN1CCC2c3ccccc3OCC2)NC(C)=O 823
114
+ C1CC(CCN1CCCCn2cnc3c2cccc3)N4c5c(cccc5)NC4=O 823
115
+ C1CCN(C1)CCN(C)CCSC2CCC3(C)C(CCC4C5(CCC(c6ccoc6)C5(CCC34)C)O)C2 823
116
+ c1(cccs1)C(c2cccs2)(C(OC3CCC(CC3)N(C)CCO)=O)O 826
117
+ c1cc(ccc1C#N)NC(C(=O)OCC)c2c(F)c(OC3CCN(CC3)CCO)cc(OCC)c2 826
118
+ C1CN(CCC1)CCCN2CCC(CC2)CCCN3C(=O)c4c(N=C3C)c(OC)ccc4 830
119
+ O=S(=O)(c1ccc(cc1)NC(=O)CC2CCN(CC2)CCO)C 830
120
+ CC(C)(C)OC(=O)N(Cc1cc(ccc1I)Br)CC 856
121
+ FC(F)(F)c1ccc(cc1)CN2CCC3(CC2)CN(CC3)C(c4ccc(cc4)-c5oc6c(C(C)C)cc(C#N)cc6n5)=O 860
122
+ O=S(=O)(N1C(C(OCC)=O)CN(CC1)Cc2ccc(cc2)Br)c3ccc(cc3)OCC#CC 860
123
+ C1CN(CCC1CNc2nc3c(C(=O)OC)cccc3[nH]2)Cc4cc(Cl)cc(c4O)Cl 862
124
+ c12c(CN(Cc3cccc4c3OCO4)C1)c(Nc5cc6c(nc5)cccc6)ncn2 862
125
+ C1COCCN1c2c3c(cc(CN4CCC(CC4)C(=O)NC)s3)nc(Cl)n2 875
126
+ CC(C)(C)OC(=O)N(C)Cc1cc([nH]c1)-c2ccccc2F 877
127
+ CC(C)Nc1cc(Nc2cc3c(ncs3)cc2)ncc1-c4nnc(o4)NC5CCN(CC5)S(=O)(=O)C 887
128
+ C1CCCC1CC(C(NC2CCCN(S(=O)(=O)c3ccccn3)CC2O)=O)NC(=O)c4occc4 889
129
+ O=C1c2cc(c(cc2N(C=C1C(O)=O)CC)N3CCNC(COCCCCCCCCCCCC)C3)F 898
130
+ C1C(CN1c2nc(-c3cc(ncc3)Cl)cc4c2ccnc4)C(O)=O 904
131
+ N1(c2cc(C)ccc2NC1=O)C(CCC)CC(OCC)=O 919
132
+ c1(cc(CN2Cc3c(Cl)nccc3C2=O)cnc1-n4nccc4)C 921
133
+ c1([N+]([O-])=O)ccc2C(=O)N(Cc2c1)C 924
134
+ c12CN(C(=O)c1cccc2[N+]([O-])=O)CCOC 924
135
+ c1cc(ccc1CC(=O)O)CC(=O)NCCCc2c(nc(N)nc2C)NCCCCC 950
136
+ C1(COCC(C)N1CCNC(C2CCCCN2c3nc4c(cccc4)o3)=O)C 952
137
+ CC(C)(CO)NC(=O)C(Oc1ccc2c(cc(Br)cn2)c1)SC 952
138
+ C1CN(CCO1)CC(C)(C)NC(=O)Cn2nc(-c3cn(nn3)Cc4ccc(cc4)OC)cc2Cc5ccc(cc5)F 953
139
+ CC1(C)OC(=O)Nc2c1cc(-c3n(c(cc3)C#N)CC(NCCc4ccc(OC)c(OCC)c4)=O)cc2 960
140
+ FC(F)(F)c1ccc(cc1)N(C(=O)c2ccc(c(c2)C)CNC(=O)C3CCN(CC3)CCC(C)(C)C)C 962
141
+ CC(C)(C)OC(NCC(=O)NC(C(=O)NC)Cc1ccccc1)=O 964
142
+ COc1cc2c3c([nH]c2cc1)CC(C(=O)NC)C3 965
143
+ C1CN(CCC1NC(=O)c2cc(-c3sccc3)on2)CCSc4nc5cc(ccc5nc4)OC 985
144
+ FC(F)(F)c1n(C)c2cc(ccc2c1C(NC)=O)OC 996
145
+ C1CN(CCC1CNc2[nH]c3cccc(C(=O)NC(C)C)c3n2)Cc4cc(Cl)cc(c4O)Cl 997
146
+ O=C(NC1c2c(cccn2)C(N=[N+]=[N-])C(c3c(c(ccc3)F)F)CC1)c4cnc5c(c4)CC6(c7cccnc7NC6=O)C5 997
147
+ c12cc(C)ccc1c3c(c(N)n2)ncc(c3)CCc4ccc(cc4C)C(NC)=O 1002
148
+ c1c(ccc(Oc2cc(C(NC)=O)ccc2[N+]([O-])=O)c1F)F 1002
149
+ CC(C)(C)OC(NC(c1c(c(c2c(n1)ccc(c2)F)C(NC(C)C)=O)-c3ccccc3)C)=O 1003
150
+ CC(C)CC(Sc1ccc(cc1)Br)c2ccc(cc2)C(NCCC(=O)OC)=O 1003
151
+ c1cc(ccc1CC(=O)Nc2cccc3cccnc23)C(NCCCCCCC(OC)=O)=O 1003
152
+ C1CC2CCN1CCN2c3ncc([N+](=O)[O-])c(C(=O)NCC(C)(C)CO)c3 1010
153
+ O=S(=O)(c1cccc2nsnc12)Nc3c(C(=O)NCC(c4cc(Cl)c(cc4)Cl)C)cc(Cl)cc3 1010
154
+ O=C(n1ccc2cc(Oc3ncnc(N)c3)ccc12)NC 1011
155
+ Fc1cc(cc(F)c1)OCCNC 1019
156
+ c1(ccccc1OC)OC(CNCCCc2c3cc(ccc3[nH]c2)F)C 1019
157
+ c1cc(ccc1Cl)CCNCC(O)C 1019
158
+ c1ccccc1C(n2ccc3ccccc23)CCNC 1019
159
+ c1cc(ccc1CCNCC2Cc3c(CC2)cccc3)OC 1022
160
+ CC(C)(C)n1nc(cc1CC(C)C)CNCCN2CCN(CC2)c3c(C)cc(C)cc3 1024
161
+ C1CC(CCN1CCSc2nc3cc(OC)ccc3nc2)NCc4cc5OCCOc5cc4 1027
162
+ O=S(=O)(C)c1c(ccc(Br)c1)CNC 1033
163
+ O=S(=O)(NCCC1CCN(CC1)c2c3sc(C(N)=O)cc3nc(C)n2)C 1043
164
+ O=S(=O)(NCCOCCOc1ccc2c3c(c(nc2c1)N)nc(CCC)s3)C 1043
165
+ CC(C)(C)OC(=O)N1C(CC(Nc2ccc(cc2[N+](=O)[O-])Br)C1)CO 1050
166
+ O=C(c1c(ccc(C)c1)-c2cnn(C)c2)N3CCCC(C)C3CNc4ccc(cn4)C#N 1052
167
+ CC(C)(C)OC(NCCNc1c2c(ncc1[N+](=O)[O-])cc(OCc3ccccc3)cc2)=O 1058
168
+ c1cc(ccc1)-c2cc(NC(C)CCCN(CC)CC)c3c(cccc3)n2 1058
169
+ c1ccccc1-c2c(C(NC)=O)c3c(nc2C(Nc4c(c(N)ncn4)C#N)C)cccn3 1067
170
+ CC(C)(C)OC(=O)Nc1c2c(ncn1)n(-c3cccc(c3)NC)c(c2-c4ccc(cc4)Cl)Cl 1070
171
+ C(C)OC(N1CCc2c(ccc3CCC(OC)c23)CC1)=O 1087
172
+ CC(C)OC(Cc1c(cc(cc1)[N+](=O)[O-])[N+]([O-])=O)=O 1091
173
+ CC(C)(C)OC(N1C(COC)CN(C(=O)c2cc(OC)c(c(c2)OC)OC)CC1)=O 1110
174
+ c1(cc(cc(C)c1[N+](=O)[O-])COCC)C 1118
175
+ CC(C)(C)OC(NC(C(=O)OC1CCCC1)CCOc2cccc(c2)[N+]([O-])=O)=O 1128
176
+ c1cc(ccc1OCC(C#N)(CCCC)C)O 1129
177
+ FC(F)(F)c1c(Br)c(ncn1)OCC 1138
178
+ O=S(=O)(CCC)N1CCC(CC1)(c2ncccc2)C#N 1149
179
+ O=S(=O)(CC)Nc1c(F)c(C(=O)c2c[nH]c3ncncc23)ccc1 1157
180
+ CC(C)(C)OC(=O)NC(CSC)C 1170
181
+ CC(C)(C)[Si](C)(C)Oc1cc(ccc1)-c2ccccc2[N+]([O-])=O 1178
182
+ c1cc(ccc1C)S(=O)(=O)OCCCCCC2CCN(CC2)C(=O)OCc3ccccc3 1198
183
+ c1cc(ccc1F)Oc2ccc(cc2)CCNc3ncc(c(O)n3)Cc4cnc(nc4)OC 1203
184
+ FC(F)(F)c1ccc(cc1)CON=C(c2ccc(cc2)OCc3nnc(C)o3)C 1245
185
+ CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OCC=C)c2[nH]nnn2 1260
186
+ C1CN(CCN1C)c2nc(SC3CCN(CC3)C(=O)C=C)nc(c2)Nc4ncc(C#N)s4 1288
187
+ c1cc(ccc1Oc2c(cc(cn2)N3CCC4(C3)CN(C(=O)C=C)CC4)C(=O)N)Oc5cc(ccc5)F 1288
188
+ C1CN(CCO1)CCCOc2c(NC(=O)C=C)cc3c(c2)ncnc3N(C(C)=O)c4ccc(F)c(c4)Cl 1293
189
+ CN(C)C1CN(c2c(cc(Nc3nc(-c4c5ccccc5n(c4)C)ccn3)c(c2)OC)NC(C=C)=O)CC1 1293
190
+ CC(C)(C)c1cc(O)c(cc1OC(C(C)(C)C)=O)CC=C 1300
191
+ o1c2c(c(c1CC)C)c(O)c(cc2)CC=C 1300
192
+ C1C2CC3CC1CC(C2)(C3)CCOCCOCCN=[N+]=[N-] 1322
193
+ c1(cccc(F)c1Oc2ccc(cc2)-c3c4c(N)ncnc4n(CC5N(CCC5)C(C(=CC6CC6)C#N)=O)n3)F 1331
194
+ c1(cccc(F)c1Oc2ccc(cc2)-c3c4c(N)ncnc4n(CC5N(CCC5)C(C(=CC6CC6)C#N)=O)n3)F 1332
195
+ Brc1cc(cc(Br)c1)CC#N 1343
196
+ C(Cc1cc2nccnc2cc1)#N 1347
197
+ C1CC(CCC1C(OC)=O)C#N 1348
198
+ c1cc(ccc1)COC(=O)N2CCCC(CN=[N+]=[N-])C2 1391
199
+ c1cc(ccc1CCN=[N+]=[N-])CCOC2OCCCC2 1391
200
+ Oc1c(cc(F)cc1)C2(C(N(CCCCC)c3ccccc23)=O)CO 1440
201
+ c1ccccc1C2C=CCC(NC(=O)C(NC(=O)C(O)CC(C)C)CC(C)C)C(=O)N2CCOC 1451
202
+ c1cc(ccc1CC(C(=O)NC(CC2=CCCC2)C(=O)C3(CO3)C)NC(=O)C(NC(=O)Cc4sc(N)nc4)C)OC 1452
203
+ c1c(c([N+]([O-])=O)ccc1)CCN 1493
204
+ c1cc(ccc1)COC(N2CCCC(CN)C2)=O 1495
205
+ c1cc(ccc1CCOC2OCCCC2)CCN 1495
206
+ c1cc(ccc1)COC(N2CCCC(CN)C2)=O 1496
207
+ c1cc(ccc1CCOC2OCCCC2)CCN 1496
208
+ S(CCOc1ccccc1NN)C 1528
209
+ c1cc(ccc1-c2ncc(nc2)O)N 1530
210
+ Clc1c(c(F)ccc1N)Cl 1533
211
+ FC(F)(F)c1cnc(-c2c(c(O)c(cc2F)Cl)N)c(Cl)c1 1536
212
+ c1ccccc1Nc2nn(cn2)-c3cc(N)ncc3 1538
213
+ C1CC(CCC1O)Oc2cc3CCC(Oc3cc2)c4ccccc4 1581
214
+ CC(C)(C)OC(=O)C(C)(C)Oc1ccccc1CCC(=O)NCCOc2ccc(cc2)Cl 1592
215
+ c1cc(ccc1N2C(c3c(c(ccc3)C)C2=O)=O)CC(C(OCC)=O)NC(=O)c4c(cc(cc4Cl)-c5[nH]nnn5)Cl 1606
216
+ c1cc(ccc1-c2c3c(n(C)c(-c4ccccc4)c3C)ccc2)OCC(=O)OC 1609
217
+ N#Cc1ccc2cc(cc(-c3c4ccccc4ccc3)c2n1)NC(=O)OCC 1623
218
+ CC(C)(C)c1c(c(C=Cc2ccc(cc2CO)NS(=O)(=O)C)cc(c1)N3C(=O)NC(C=C3)=O)OC 1657
219
+ CC(C)(NC(C(SC)Oc1ccc2c(cc(Br)cn2)c1)=O)C=NOCCCC 1672
220
+ C1C(CC1)C(N2CC(Nc3c(cnc(-c4c[nH]c5ncc(cc45)Cl)n3)F)CCC2)=O 1693
221
+ c1cnccc1-c2ccc(cc2)C(C(Nc3ncccc3)=O)CC4CCCC4 1781
222
+ C1CC(CCO1)OC(c2cc(c(cc2)Cl)Cl)C(=O)Nc3sccn3 1783
223
+ c1cc(ccc1C#Cc2ncccc2)C(C(=O)Nc3sccn3)CC4CCCC4 1783
224
+ c1ccccc1COc2ccc(cc2)C(C(=O)Nc3sccn3)CC4CCCC4 1783
225
+ C1CC1C(C(Nc2ccc(cc2)Cl)=O)Oc3c4c(cccc4)ccc3 1787
226
+ FC(F)(F)c1cc(NC(=O)c2ccncc2)c(N3c4c(cccc4)CC3)cc1 1800
227
+ c1(c(ccnc1Cl)NC(=O)c2c(Cl)cccc2F)F 1801
228
+ C(c1ccc(Cl)c(c1)C(=O)O)C(=O)O 1815
229
+ FC(F)(F)C(=O)N(Cc1ccnc2ccccc12)C3CC(Cc4ccccc4)N(CC3)C(=O)c5c(cccc5Cl)Cl 1824
230
+ C1CCCN1CCc2cc(C=O)[nH]c2 1859
231
+ c1cc(ccc1)-c2c(C=O)cc(cc2)Br 1867
232
+ FC(F)(F)c1ccc(c([N+]([O-])=O)c1)S(=O)(=O)Nc2c3c(c(cc2)F)cccn3 1876
233
+ O=S(=O)(C)NC(c1ccc(c(Cl)c1)OCc2cc(F)c(cc2)F)=O 1884
234
+ FC(F)(F)c1ccc2c(c(cnc2c1)CCl)O 1894
235
+ c1ccccc1CCCc2cn(nn2)-c3sc(C(NCc4cnccc4)=O)c(C)n3 1915
236
+ CC(C)CN1C(N(CC1)c2nc(c(C(=O)NCc3ccn(C)n3)s2)C)=O 1916
237
+ CC1(C)OB(OC1(C)C)c2ccc(cc2)Oc3c(cccc3F)F 1922
238
+ CC1(C)OB(OC1(C)C)c2ccc(cc2)Oc3c(cccc3F)F 1923
239
+ c1(cccc(F)c1Oc2ccc(cc2)I)F 1926
240
+ FC(F)(F)c1ccc2S(=O)(=O)Nc3c4c(cccn4)c(cc3-c2c1)F 1937
241
+ c1cc(CNc2nc(SC)ncc2C=O)cc(Cl)c1OC 1960
242
+ c1cc(ccc1-c2cc(c(cc2)OC)C(C)=O)C#N 1993
243
+ c1cc(ccc1OCCCN(C)C)C(Cl)=O 2017
244
+ Clc1cc(cc(Cl)c1OCCCCCCCCCCCC)C(Cl)=O 2019
245
+ c1(C(=O)Cl)cc2c(C(=O)c3c(O2)cccc3)cc1 2019
246
+ C(Cl)(=O)c1ccc(C#N)cc1C 2023
247
+ C1CN(CCC1)CCOC2CCN(CC2)C(c3c(ccc(c3)Cc4c5c(c(O)nn4)cccc5)F)=O 2026
248
+ C1CCN(C1)C(=O)c2ccc3c(c2)Oc4c(cccc4)C3=O 2029
249
+ C1CCN(C1)C(=O)c2ccc3c(c2)Oc4c(cccc4)C3=O 2030
250
+ CC(C)(C)OC(NC1CN(CCC1)C(c2ccc(c(c2)[N+](=O)[O-])NC)=O)=O 2030
251
+ CC(C)(C)OC(c1ccc(cc1[N+](=O)[O-])C(=O)N2CCCCC2)=O 2030
252
+ c1cc(ccc1C(N(C)C)=O)CNC(N2C(C)CN(c3ccc(c(Cl)c3)C#N)C(C)C2)=O 2030
253
+ CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(c3ccc(cc3)-c4oc5c(C(C)C)cc(C#N)cc5n4)=O)C2 2034
254
+ c1cc(ccc1C(=O)N2c3ccccc3CCc4ccccc4C2)NC(c5c(cccc5)C)=O 2036
255
+ C1CC(CCN1C(N)=N)CNC(=O)c2cc(OCCc3c(Cl)cc(Cl)cc3)c(OC)cc2 2047
256
+ CC(C)(C)OC(N1CCC(CC1)Nc2cc(C(=O)NCC(CN3CCc4ccccc4C3)O)ccn2)=O 2047
257
+ FC(F)(F)CC(C)CNC(=O)c1cc2c(Cc3c(OC)cc(C(=O)NS(=O)(=O)c4ccccc4C)cc3)cn(C)c2cc1 2047
258
+ c1cc(ccc1C(NCc2c(nc(C)cc2C)O)=O)C(C)OCC 2047
259
+ c1cc(ccc1C(c2cc(OC)c(OC)cc2)=O)C(NCCOc3cc(ccc3)C#N)=O 2047
260
+ c1nc(ncc1C)C2(CC2)NC(c3ccc(C)c(c3)-c4cc5c(c(-c6ccc(cc6)F)oc5cc4)C(=O)NC)=O 2047
261
+ c1ccccc1CNC(c2cccc(c2)-c3ccc(cc3)C=C4SC(=O)NC4=O)=O 2048
262
+ Clc1ccc(c(Cl)c1)CCNC(c2ccc3c(c2)ccn3-c4ccc(CC(OC)=O)cc4C#N)=O 2050
263
+ C1C2CC3CC(CC1C3N(CC(COc4ccccc4C(NCc5ccc(cc5)C6(N=N6)C(F)(F)F)=O)O)C)C2 2051
264
+ CC(C)Oc1ccc(C#C)cc1C(NC(CO)Cc2c[nH]c3ccccc23)=O 2051
265
+ Cc1cc(cc(C)c1-c2ccc(cc2)C(C)C)OC(c3ccc(cc3)C(=O)NCC(O)C(OC)=O)C(C)C 2051
266
+ c1cc(ccc1)CCNC(=O)c2ccccc2NC(=O)c3ccc(OC)c(Cl)c3 2051
267
+ c1cc(ccc1NC(CCc2cc3c(OCO3)cc2)=O)C(NN=C4c5c(ccc(c5)Br)NC4=O)=O 2055
268
+ O=S(=O)(c1ccccc1C)NC(c2ccc(Cc3c4c(ccc(c4)C(OC)=O)n(C)c3)c(OC)c2)=O 2059
269
+ c1cc(ccc1C(Nc2ccc(cc2)N3C4C(CC3)N(C)CC4)=O)OCCCC 2067
270
+ c1cc(ccc1C(OCC)=O)NC(c2ccc3c(N(S(=O)(=O)c4c(OC)ccc(Cl)c4)CCO3)c2)=O 2072
271
+ c1cc(ccc1NC(c2ccc3c(c2)C(C)(C)CCC3(C)C)=O)C(Nc4c(N)cccc4)=O 2072
272
+ c1(ccc(OC)cc1OC)-c2cccc(C(Nc3ccccc3-c4sc(CC(OC)=O)cc4)=O)c2 2074
273
+ c1cc(ccc1OC(=O)C)CBr 2095
274
+ c1cc(cc(OCCC)c1OC)CBr 2100
275
+ c1cc(ccc1CN2C(=O)N(N=C(OC)C2=O)c3c(CC#N)cccc3)Cl 2105
276
+ c1ccccc1Sc2ccc(cc2C)CC#N 2105
277
+ c1(c(c(c(OC)c(c1C)CC[N+]([O-])=O)C)C)OC 2117
278
+ c1cc(CC[N+](=O)[O-])cc(C)c1OC 2117
279
+ c1(c(c(c(OC)c(CCN)c1C)C)C)OC 2123
280
+ c1cc(cc(C)c1OC)CCN 2123
281
+ c1(c(c(c(OC)c(CCN)c1C)C)C)OC 2126
282
+ c1cc(cc(C)c1OC)CCN 2126
283
+ c1cc(ccc1)-c2oc(C)c(n2)COc3ccc(cc3)CCl 2138
284
+ ClCc1c(F)ccc(I)c1C 2139
285
+ C1CC(CCN1Cc2cc(OCC)c(c(OCC)c2)F)Nc3nc4c(ccc(OCC#N)c4)o3 2155
286
+ c1cc(ccc1)C(OCCOc2cccc(CN3CC(Nc4c5ccncc5ccc4)CC3)c2)=O 2155
287
+ C1CC(CCN1Cc2cc(OCC)c(c(OCC)c2)F)Nc3nc4c(ccc(OCC#N)c4)o3 2160
288
+ C1CN(CCN1Cc2cc(ccc2OCc3ccccc3)C=O)c4ccccc4 2160
289
+ C1COCCN1Cc2cc3c(cc2)n(c(CN(C(=O)c4c(ccc(F)c4)F)CCC)n3)CCC 2160
290
+ c1cc(ccc1CN2CCC(CC2)c3nnc([nH]3)-c4cnc(cc4)OC)-c5c(cc6c(ccnc6O)n5)-c7ccccc7 2160
291
+ C1CN(CCC1c2c3cc(cc(C(=O)N)c3[nH]c2)-c4cc(ccc4)CN(C)CCS(=O)(=O)C)S(=O)(=O)CC 2162
292
+ CN(C)Cc1cc(Cc2c(NCCCCC)nc(N)nc2C)ccc1 2162
293
+ c1cc(ccc1)CN(C)Cc2ccc([N+](=O)[O-])c(c2)OC 2162
294
+ FC(F)(F)c1ccc(cc1)N(C(=O)c2ccc(c(c2)C)CNC(=O)C3CCN(CC3)CCC(C)(C)C)C 2169
295
+ c1cc(ccc1C=2C=CC(N(N=2)Cc3cc(NC(OCC)=O)ccc3)=O)CNC(CNC(C)=O)=O 2169
296
+ C1CC1NCc2ccc(cc2OC(CC=C)C)C 2175
297
+ c1ccccc1CCNCc2c(OCCCN3CCOCC3)c(OC)ccc2 2179
298
+ C(C)c1cc(cc(CC)c1-c2cc(COc3cc4OCC(CC(OC)=O)c4cc3)ccc2)OCCCS(=O)(=O)C 2200
299
+ c1ccc(OCc2nc3c(cccc3)cc2)cc1COc4cc(ccc4)C#N 2209
300
+ C(O)c1c(F)ccc(I)c1C 2216
301
+ Cc1cc(cc(C)c1OC)CO 2216
302
+ c1cc(ccc1)CN2c3cc(ccc3OCC2)Cc4c(C(C)C)ccc(Br)c4 2223
303
+ O=Cc1c2c(cc(CCOC)c1)cccc2 2247
304
+ c1(cc(cc(C)c1OC)C=O)C 2247
305
+ c1(cc(c(C)cc1)Br)C=O 2248
306
+ C1CN(CCN1c2ccc(C(Nc3c4c(n[nH]3)ccc(Cc5cc(F)cc(c5)F)c4)=O)c(NC6CCOCC6)c2)C 2284
307
+ CC(=O)Nc1cccc(c1)-c2sc(nc2C(=O)OC)C 2286
308
+ CN(C)CCOc1ccccc1NC(=S)N 2290
309
+ CN(C)CCOc1ccccc1NC(=S)N 2291
310
+ c1ccccc1C(NC(=S)Nc2ccccc2OCCN(C)C)=O 2292
311
+ C1(C)CN(CC(C)N1)CC(=O)Nc2cccc(c2C)F 2297
312
+ Clc1cc(cc(Cl)c1N2C=3C(=C(N2)C(C)C)C(=O)N=C(Cc4ccc(cc4)NC(=O)CN5CCNCC5)N=3)Cl 2297
313
+ FC(F)(F)c1cc(C#N)ccc1NC(=O)C(C2CCCCC2)n3c(nc4cc(F)c(F)cc34)-c5ccc(cc5)Cl 2303
314
+ C1C2CC3CC1CC(C2)(C3)C(Nc4ccc5nc(N)sc5c4)=O 2305
315
+ CC(C)(C)CC1NC(C(C12c3c(cc(cc3)Cl)NC2=O)c4cc(Cl)cc(c4)F)C(Nc5c(cc(cc5)C#N)OC)=O 2305
316
+ C1CC(CCC1)C(=O)Nc2cc(ccc2)CCN3CCN(CC3)c4cccc5c4ccc(C)n5 2306
317
+ c1ccccc1C(CC)C(Nc2ccc(c(C(=O)N)c2)I)=O 2306
318
+ CC(C)(CO)c1n(c2cc(F)c(cc2c1)NC(=O)C3(CC3)c4cc5OC(F)(F)Oc5cc4)CC6OC(C)(C)OC6 2307
319
+ c1cc(ccc1)C(c2ccccc2)C(Nc3ccc(cc3)S(=O)(=O)N(CC)CC)=O 2307
320
+ c1cc(ccc1Oc2ccccc2)CC(Nc3cc4c(nn(c4)CCN(C)C)cc3)=O 2307
321
+ FC(F)(F)c1nn(-c2ccccc2)c(c1)NC(=O)Nc3cccc(Sc4ncnc5cc(OC)c(cc45)OC)c3 2323
322
+ CN(C)CCNc1ncc2C=C(C(=O)N(c2n1)OC)c3cc(NC(=O)Nc4cc(c(cc4)OC)Cl)ccc3Cl 2325
323
+ CC(C)OC(Nc1c(C(OC)=O)ccc(Br)c1)=O 2332
324
+ c1cc(ccc1-c2nn(CC)cc2-c3c4cc[nH]c4ncc3)NC(=O)OC 2332
325
+ CC(C)(C)c1cc(c(OC)c(CO)c1)NC(=O)OCC(Cl)(Cl)Cl 2333
326
+ C1C2(CC1)C(=N)NC(CS2(=O)=O)(c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F)C 2343
327
+ CC(C)(C)c1nc(cc(c1)C(=O)Nc2ccc(c(-n3ccn4c3cc(-c5cccnc5)n4)c2)C)Cl 2349
328
+ CN(C)c1nc(nc(N(C)C)c1CC(OC)=O)Cc2ccc(cc2)NC(c3ccc(cc3)C(F)(F)F)=O 2353
329
+ c1c(Cl)c(c(cc1)Cl)C(Nc2ccc(cc2)CC(NC(=S)C3(CCCC3)CCCCS(=O)(=O)C)C(=O)OC)=O 2353
330
+ c1(cccc(NC(CCC)=O)c1)NC(=O)c2cccc(Cl)c2 2354
331
+ C1CN(CCN1C(C)=O)c2ccc(NS(=O)(=O)C)c(c2)C 2378
332
+ CC(C)(C)C1C(=C(C=2N=S(C)(c3cc(ccc3N=2)NS(=O)(=O)C)=O)C(N1Cc4cc(Cl)c(cc4)F)=O)O 2378
333
+ CC(C)(C)OC(=O)N(Cc1cc(c(-c2ccc(cc2)NS(=O)(=O)C)cc1)C)CCC(C)C 2378
334
+ CC(C)(C)c1ccc(cc1)CN2C(=O)N(CCC2)Cc3ccc(cc3)NS(=O)(=O)C 2378
335
+ CC(C)(C)c1ccc(cc1)CN2c3c(N(Cc4ccc(cc4)NS(=O)(=O)C)C2=O)cccc3 2378
336
+ O=S(=O)(C)Nc1ccc2c(c1)C3=NC=C(C(OCC)=O)C(=O)N3C=C2C 2378
337
+ O=S(=O)(Nc1ccc2c(c(C(=O)C)c[nH]2)c1)c3ccccc3 2382
338
+ O=S(=O)(Nc1n[nH]c2ccc(NS(=O)(=O)c3cc(F)ccc3)cc12)C 2382
339
+ O=S(=O)(c1c(Cl)cccc1)Nc2cccc(c2)OCCc3ccc(cc3)C#N 2382
340
+ c1cc(ccc1)Sc2ccc(C)cc2Nc3ccnc4nc(C)ccc34 2390
341
+ c1cc(ccc1)Sc2ccc(C)cc2Nc3ccnc4nc(C)ccc34 2391
342
+ O=S(=O)(Cc1cc(Nc2nc(c(cn2)F)-c3c(cc(c(F)c3)F)F)cc(c1)F)CCC 2400
343
+ O=S(=O)(c1c(Nc2nc(Nc3c(OC(C)C)cc(c(Br)c3)C)ncc2C)cccc1)C(C)C 2400
344
+ c1cc(ccc1Cl)C2c3nc(nc(c3CC2)N(C)C)Nc4cc(OC)c(cc4)-n5cc(nc5)Cl 2400
345
+ C1CC(CCN1c2cc(OC)c(Nc3nc(c4c(n(C5OCCCC5)cn4)n3)NC6CCCCC6)cc2)N7CCCC(C7)O 2401
346
+ c1cc(ccc1C2c3c(CC2)c(N4CC(F)(F)C4)nc(Nc5ccc(-n6cnc(Cl)n6)c(OC)c5)n3)F 2401
347
+ c1cc(ccc1N2CCN(CC2)C)Nc3nc4N(Cc5ccccc5Br)C(=O)C=Cc4cn3 2403
348
+ N(=C=S)c1c(c(ccc1Cl)OC)Cl 2411
349
+ c1cc(ccc1CC(=O)OC)Oc2cc(N=C=S)ccc2 2411
350
+ CC(C)(C)OC(=O)N1CCC(Oc2ccc(cc2)F)C1 2419
351
+ c1cc(ccc1)-c2c(cc(cc2)-c3nc4cc(c(OC(C)=O)cc4c(O)n3)OC)F 2421
352
+ CC(C)(C)OC(N1CC(c2cc(OCC3CC3)ccc2C1)O)=O 2435
353
+ CC(C)(C)[Si](C)(C)OCCOc1c(c(-c2c(F)ccc(n2)C(=O)OC)c(cc1)F)F 2435
354
+ c1ccccc1CCCOc2cc(ccc2OC)C3CNC(=O)C3 2435
355
+ c1cc(ccc1OCCCN2CCCC2)-c3c4ccccc4nc5CCCCc35 2438
356
+ O=S1(=O)CCCN1c2ccc(cc2)-c3c(c4c(cc(OCCN5CCOCC5)cc4)n3CC)C#N 2439
357
+ c1cc(ccc1OCCCO)C(c2c[nH]c3c2cccc3)=O 2439
358
+ CC(C)(C)C(=O)OCN1C=Nc2cc(c(cc2C1=O)OC)OCCCBr 2440
359
+ C1CN(CCC1CCCOc2cc(C)c(c(C)c2)Br)c3nc(C(C)C)no3 2441
360
+ CC(C)(C)OC(n1c2c(c(CN(C)CCN(C)C(=O)OC(C)(C)C)n1)c(ccc2)OCCCC3OC(C)(C)OC3)=O 2447
361
+ FC(F)(F)Oc1ccc(cc1)C#CCCCOc2cc(C)c(cc2OC)OC(C)(C)C(=O)OC 2447
362
+ c1(c(F)c(C(O)=O)c(cc1)Cl)OCc2c(F)cccc2 2461
363
+ c12cc(C)ccc1c3c(c(N)n2)ncc(c3)CCc4ccc(OCc5cc(I)ccc5)cc4C 2461
364
+ c1cc(ccc1COc2ccc3c(c2)c4CCC(c4[nH]3)CC(OCC)=O)-c5csnn5 2465
365
+ FC(F)(F)S(=O)(=O)Oc1ccc2C=C(c3cc(Cl)ccc3)N(CC(=O)NC(C)C)C(c2c1)=O 2471
366
+ CC(C)(C)[Si](C)(C)Oc1cc(ccc1)Sc2cc3C=C(C)C(C)(C)Oc3cc2 2474
367
+ Cc1cc(cc(C)c1Oc2ccc(OC)c(Oc3ccccc3)c2)[N+]([O-])=O 2475
368
+ c1(cc(Oc2cc3c(cc2)C(N(CO3)C)=O)cc(c1)OC4CCOC4)C(=O)Nc5ncc(C)nc5 2478
369
+ C1N(CC1)C(=O)c2cnc(cc2)Oc3cc(C(Nc4nn(C)cc4)=O)cc(OC(C)COC)c3 2481
370
+ COCCN(CCOC)c1c([N+](=O)[O-])cc(-c2onc(-c3ccccc3OC)n2)cc1 2518
371
+ Clc1cccc(c1)-c2noc(C)c2CO 2561
372
+ C1COCCN1CC(O)CN2CCc3c(C2=O)c(c([nH]3)C=C4c5cc(c(cc5NC4=O)NC(=O)CO)F)C 2564
373
+ c1cc(ccc1-c2nc3N(CCCCCCC(=O)OCC)CCCc3nc2-c4ccc(cc4)C)C 2616
374
+ c1cc(ccc1C#N)Nc2c3CCC(c3ncn2)OC 2628
375
+ C1CC1Cc2nc(ncc2-c3nc(NC4COCCC4)ncc3)N 2634
376
+ c1cc(ccc1F)-c2nc3c(nccn3c2-c4ccnc(n4)NC5CC5)C 2634
377
+ c1cc(ccc1F)C2CCc3c2nc(Nc4ccc(-n5nc(nc5)C)c(OC)c4)nc3NC 2636
378
+ C1CCN(C1)c2c3cc(c(cc3nc(c2)C)OCc4ccccc4)Br 2657
379
+ c1cc(ccc1-c2nc3C(C)(C)OCc3c(N4CC5CCC(C4)O5)n2)Br 2658
380
+ FC(F)(F)c1ccc(cc1)C#Cc2ccc(cc2)OC3OCCCC3 2694
381
+ c1cc(ccc1)COc2c(cc(cc2C)C#Cc3cc(cc(c3C=O)OC)OC)C 2694
382
+ c1ccccc1COc2ccc(Cl)cc2Cn3nc(cc3C)C#N 2705
383
+ CN(C)c1n(Cc2ccccc2F)nc(c1)C#N 2707
384
+ c1cc(ccc1C)C2CCCN2c3nc(cc(Nc4sc(C#N)cn4)n3)C(NC(C)CO)=O 2731
385
+ c1(cccnc1OCC(C)F)Nc2c3c(c(sc3ncn2)C(NCCO)=O)C 2734
386
+ c1ccccc1-c2ccc(cc2)C(=O)Nc3ccsc3C(NCCN4CCCCC4)=O 2734
387
+ c1cc2c(cc1C(=O)c3c(F)cc(OC)cc3)ccc(OC)c2 2750
388
+ c1c(OC(C)=O)cc(cc1)CCCCO 2765
389
+ CC(C)(C)N1c2ccc(CCCO)cc2C(=O)C(C(NCc3ccc(cc3)Cl)=O)=C1 2766
390
+ O(COC)c1ccc2ccc(nc2c1C#N)CO 2779
391
+ c1c2c(c([N+](=O)[O-])c(OCOC)c1)nc(CO)cc2 2779
392
+ c1(C)cc(nc(Cl)n1)C=NO 2796
393
+ c1(C)cc(nc(Cl)n1)C=O 2800
394
+ C1(C(Nc2c(c(Cl)c(cc2N1)Cl)C#N)=O)=O 2803
395
+ CCCCCCCCCCCCc1ccc(O)c(c1)N 2821
396
+ C1C2(CC1)S(=O)(=O)CC(NC2=N)(c3cc(ccc3F)N)C 2823
397
+ c1c(c(cc(F)c1Br)O)N 2823
398
+ c1cc2c(CCC(NC(CC)=O)C2)c(N)c1OC 2826
399
+ FC(F)(F)c1ccc(C)c(c1)N 2828
400
+ c1cnccc1NC(c2cc(Nc3cc(C(NCCCN4CCCCC4)=O)ccc3)ccc2)=O 2844
401
+ c1cc(ccc1OS(=O)(=O)C)CCOc2ccc(cc2)CC(OCCCCCC)C(=O)OC 2861
402
+ FC(F)(F)c1ccc(cc1)-c2nc(c(CCOc3ccc(CCC(OCC)=O)c4ccccc34)cc2)C 2866
403
+ FC(F)(F)c1[nH]c2c(Br)cccc2c1CCCOc3cc(C)c(c(C)c3)Cl 2869
404
+ C[Si](C)(C)CCOCn1c2c(c(C=O)n1)cc(cc2)-c3cc(cnc3)NC(=O)C(C)(C)C 2882
405
+ C1CN(CCN1C)c2cc(nc(N)n2)N3Cc4cc(-c5cc6N(C(COc6cc5)=O)C)ccc4CC3C 2884
406
+ c1cc(ccc1OC)-c2cccc(c2)OCC(O)CN3CCc4c(C3)cccc4 2884
407
+ CN(C)S(=O)(=O)c1c(cc(cc1)-c2c(ccc(NC(=O)C3(CC3)c4cc5OCOc5cc4)c2)C)C(O)=O 2887
408
+ C1CN(CCC1=O)c2cccc(-c3ccnc(Cl)n3)c2 2924
409
+ c1(C=O)cc(c(C)cc1)-c2ccnc(Cl)n2 2924
410
+ C(=O)(OC)C(C)c1c(F)cc(Br)c(c1)F 2931
411
+ COc1cc(c(F)cc1)-c2ccc(cc2I)C(=O)OC 2936
412
+ c1cc(C(C)C(O)=O)cc(N)c1N 2938
413
+ C1CCCC(n2c(OC)nc3c(nc(OC(CC)C)nc23)N)O1 2974
414
+ Nc1c(O)c(Cl)cc(F)c1N2N=NN(CCCF)C2=O 2999
415
+ C1COCCN1c2nn3cc(NC(c4c(cnn4C)C(N5CC(C5)F)=O)=O)ccc3n2 3059
416
+ CC(C)n1ncc2c(N3CC4CCC(C3)O4)nc(nc12)-c5ccc(cc5)[N+](=O)[O-] 3064
417
+ CC(C)(O)CNC(c1ccc(Cn2c(c(c(n2)C)-c3cc(c(C#N)cc3)Cl)C)cn1)=O 3083
418
+ c1cc(ccc1)COc2cc(OC3CCOC3)cc(c2)C(Nc4cnc(cn4)C)=O 3114
419
+ C1CC1NC(c2cnn3ccc(nc23)N4C(c5cc(cc(OCCOC)c5)F)CCC4)=O 3117
420
+ c1cc(ccc1)-c2c(COc3ccc(cn3)C(NC(CO)C)=O)c(on2)C 3143
421
+ C1CN(CCN1C)c2ncc(cc2)C(=O)NCc3ccccc3 3145
422
+ CC(C)(C)OC(=O)NCC(c1ncc(C(=O)NCc2ccccc2)cc1)O 3145
423
+ FC(F)(F)c1c(cccc1)-c2n(C)cc(C(Nc3ccc(cc3)S(=O)(=O)C)=O)c2C 3148
424
+ O=S(=O)(Nc1cn(c(C#N)c1)C)C 3160
releases/n1-n5-composites-inchi-v1/payload/splits/single_step/assets/single_step.manifest.json ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "chython_version": "1.108",
3
+ "input_sha256": "e8ffb9ba9837a6e19f269fefe6bb1b5c2c4b3b097fed783ebd505897572d1cbd",
4
+ "policy_compatibility": "requires the exact ordered rule vocabulary used for training",
5
+ "preserve_stereo": false,
6
+ "rule_count": 11209,
7
+ "rules_sha256": "479d34a98d8e670f889f6ee29405a802d432a97bd1a4280d0b9bdd98642d3ac5",
8
+ "schema": "synplan-rules/2",
9
+ "source_stereo_file": "single_step.stereo.jsonl",
10
+ "stereo_schema": 1
11
+ }
releases/n1-n5-composites-inchi-v1/payload/splits/single_step/assets/single_step.tsv ADDED
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