783 lines
21 KiB
JSON
783 lines
21 KiB
JSON
{
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",": 489,
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";": 488,
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
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|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
"[RDKit:fr_C_O]": 412,
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
"[RDKit:fr_Ndealkylation1]": 421,
|
|
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|
|
"[RDKit:fr_Nhpyrrole]": 423,
|
|
"[RDKit:fr_SH]": 424,
|
|
"[RDKit:fr_aldehyde]": 425,
|
|
"[RDKit:fr_alkyl_carbamate]": 426,
|
|
"[RDKit:fr_alkyl_halide]": 427,
|
|
"[RDKit:fr_allylic_oxid]": 428,
|
|
"[RDKit:fr_amide]": 429,
|
|
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|
|
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|
|
"[RDKit:fr_aryl_methyl]": 432,
|
|
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|
|
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|
|
"[RDKit:fr_barbitur]": 435,
|
|
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|
|
"[RDKit:fr_benzodiazepine]": 437,
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
"[RDKit:fr_imide]": 450,
|
|
"[RDKit:fr_isocyan]": 451,
|
|
"[RDKit:fr_isothiocyan]": 452,
|
|
"[RDKit:fr_ketone]": 453,
|
|
"[RDKit:fr_ketone_Topliss]": 454,
|
|
"[RDKit:fr_lactam]": 455,
|
|
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|
|
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|
|
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|
|
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|
|
"[RDKit:fr_nitro]": 460,
|
|
"[RDKit:fr_nitro_arom]": 461,
|
|
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|
|
"[RDKit:fr_nitroso]": 463,
|
|
"[RDKit:fr_oxazole]": 464,
|
|
"[RDKit:fr_oxime]": 465,
|
|
"[RDKit:fr_para_hydroxylation]": 466,
|
|
"[RDKit:fr_phenol]": 467,
|
|
"[RDKit:fr_phenol_noOrthoHbond]": 468,
|
|
"[RDKit:fr_phos_acid]": 469,
|
|
"[RDKit:fr_phos_ester]": 470,
|
|
"[RDKit:fr_piperdine]": 471,
|
|
"[RDKit:fr_piperzine]": 472,
|
|
"[RDKit:fr_priamide]": 473,
|
|
"[RDKit:fr_prisulfonamd]": 474,
|
|
"[RDKit:fr_pyridine]": 475,
|
|
"[RDKit:fr_quatN]": 476,
|
|
"[RDKit:fr_sulfide]": 477,
|
|
"[RDKit:fr_sulfonamd]": 478,
|
|
"[RDKit:fr_sulfone]": 479,
|
|
"[RDKit:fr_term_acetylene]": 480,
|
|
"[RDKit:fr_tetrazole]": 481,
|
|
"[RDKit:fr_thiazole]": 482,
|
|
"[RDKit:fr_thiocyan]": 483,
|
|
"[RDKit:fr_thiophene]": 484,
|
|
"[RDKit:fr_unbrch_alkane]": 485,
|
|
"[RDKit:fr_urea]": 486,
|
|
"[RDKit:qed]": 487,
|
|
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|
|
"[SPAN]": 844,
|
|
"[SPM_AAD(PAIR)]": 536,
|
|
"[SPM_AAD]": 512,
|
|
"[SPM_DDD(PAIR)]": 535,
|
|
"[SPM_DDD]": 511,
|
|
"[SPM_XYZ(PAIR)]": 537,
|
|
"[SPM_XYZ]": 513,
|
|
"[SUB]": 849,
|
|
"[VALUE]": 845,
|
|
"[XYZ]": 846,
|
|
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|
|
"[mGLM_pro_val]": 503,
|
|
"[mMLM(PAIR)]": 517,
|
|
"[mMLM]": 493,
|
|
"[mPGLM_smi_pro(PAIR)]": 531,
|
|
"[mPGLM_smi_pro]": 507,
|
|
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|
|
"[mPGLM_smi_val]": 508,
|
|
"[mPLM(PAIR)]": 520,
|
|
"[mPLM]": 496,
|
|
"[mPPLM(PAIR)]": 523,
|
|
"[mPPLM]": 499,
|
|
"[mPPM(PAIR)]": 534,
|
|
"[mPPM]": 510,
|
|
"[sGLM_pro(PAIR)]": 525,
|
|
"[sGLM_pro]": 501,
|
|
"[sGLM_smi(PAIR)]": 524,
|
|
"[sGLM_smi]": 500,
|
|
"[sGLM_val(PAIR)]": 526,
|
|
"[sGLM_val]": 502,
|
|
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|
|
"[sMLM_pro]": 491,
|
|
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|
|
"[sMLM_smi]": 490,
|
|
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|
|
"[sMLM_val]": 492,
|
|
"[sPGLM_pro(PAIR)]": 529,
|
|
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|
|
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|
|
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|
|
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|
|
"[sPGLM_val]": 506,
|
|
"[sPLM_pro_val(PAIR)]": 519,
|
|
"[sPLM_pro_val]": 495,
|
|
"[sPLM_smi(PAIR)]": 518,
|
|
"[sPLM_smi]": 494,
|
|
"[sPPLM_pro_val(PAIR)]": 522,
|
|
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|
|
"[sPPLM_smi(PAIR)]": 521,
|
|
"[sPPLM_smi]": 497,
|
|
"[sPPM(PAIR)]": 533,
|
|
"[sPPM]": 509
|
|
}
|