Results

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Compound	Pathway ID	Description	Score	Rank
[1] Untitled Original SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 Prepared SMILES: Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1	hsa04610	Complement and coagulation cascades	0.000609749	1
	hsa04510	Focal adhesion	0.000538741	2
	hsa03320	PPAR signaling pathway	0.000471158	3
	hsa04915	Estrogen signaling pathway	0.000446583	4
	hsa00100	Steroid biosynthesis	0.0004457	5
	hsa04151	PI3K-Akt signaling pathway	0.000443021	6
	hsa04974	Protein digestion and absorption	0.000436855	7
	hsa04978	Mineral absorption	0.000426835	8
	hsa04640	Hematopoietic cell lineage	0.00042081	9
	hsa04612	Antigen processing and presentation	0.000377481	10
	hsa04216	Ferroptosis	0.000347326	11
	hsa04115	p53 signaling pathway	0.00031562	12
	hsa04924	Renin secretion	0.000307018	13
	hsa04657	IL-17 signaling pathway	0.000299224	14
	hsa04010	MAPK signaling pathway	0.000289375	15
	hsa04062	Chemokine signaling pathway	0.000269014	16
	hsa04670	Leukocyte transendothelial migration	0.00026564	17
	hsa04015	Rap1 signaling pathway	0.000261684	18
	hsa04066	HIF-1 signaling pathway	0.00025266	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000251977	20
	hsa04218	Cellular senescence	0.000250897	21
	hsa00480	Glutathione metabolism	0.000243471	22
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000242787	23
	hsa04918	Thyroid hormone synthesis	0.000242087	24
	hsa00380	Tryptophan metabolism	0.000240429	25
	hsa04668	TNF signaling pathway	0.00023843	26
	hsa04972	Pancreatic secretion	0.000237992	27
	hsa04923	Regulation of lipolysis in adipocytes	0.000236784	28
	hsa04068	FoxO signaling pathway	0.000236411	29
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000234903	30
	hsa00010	Glycolysis / Gluconeogenesis	0.000233494	31
	hsa04520	Adherens junction	0.000228744	32
	hsa00340	Histidine metabolism	0.000227012	33
	hsa04960	Aldosterone-regulated sodium reabsorption	0.00022476	34
	hsa04210	Apoptosis	0.000223118	35
	hsa04913	Ovarian steroidogenesis	0.000219511	36
	hsa04979	Cholesterol metabolism	0.000216621	37
	hsa04971	Gastric acid secretion	0.000212863	38
	hsa04970	Salivary secretion	0.000210998	39
	hsa00910	Nitrogen metabolism	0.000208975	40
	hsa04310	Wnt signaling pathway	0.000207548	41
	hsa04110	Cell cycle	0.000204893	42
	hsa04926	Relaxin signaling pathway	0.000204481	43
	hsa04350	TGF-beta signaling pathway	0.000201952	44
	hsa00051	Fructose and mannose metabolism	0.000196769	45
	hsa04540	Gap junction	0.000192187	46
	hsa00350	Tyrosine metabolism	0.000191394	47
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000191364	48
	hsa00900	Terpenoid backbone biosynthesis	0.000189046	49
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.000185504	50
[2] Untitled Original SMILES: CN1C2=C(NC=N2)C(=O)N(C)C1=O Prepared SMILES: Cn1c(=O)n(C)c2c(c1=O)[nH]cn2	hsa04610	Complement and coagulation cascades	0.000600499	1
	hsa04510	Focal adhesion	0.000528114	2
	hsa03320	PPAR signaling pathway	0.000470217	3
	hsa04915	Estrogen signaling pathway	0.000441749	4
	hsa00100	Steroid biosynthesis	0.000438801	5
	hsa04151	PI3K-Akt signaling pathway	0.000438403	6
	hsa04974	Protein digestion and absorption	0.000433521	7
	hsa04978	Mineral absorption	0.000423638	8
	hsa04640	Hematopoietic cell lineage	0.000412408	9
	hsa04612	Antigen processing and presentation	0.000366433	10
	hsa04216	Ferroptosis	0.000346646	11
	hsa04115	p53 signaling pathway	0.000315598	12
	hsa04924	Renin secretion	0.000301325	13
	hsa04657	IL-17 signaling pathway	0.000293486	14
	hsa04010	MAPK signaling pathway	0.00028861	15
	hsa04062	Chemokine signaling pathway	0.000267405	16
	hsa04015	Rap1 signaling pathway	0.000259635	17
	hsa04670	Leukocyte transendothelial migration	0.000257301	18
	hsa04066	HIF-1 signaling pathway	0.000251629	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000250516	20
	hsa04218	Cellular senescence	0.000242317	21
	hsa00480	Glutathione metabolism	0.000240144	22
	hsa04923	Regulation of lipolysis in adipocytes	0.000237796	23
	hsa04668	TNF signaling pathway	0.000237636	24
	hsa00380	Tryptophan metabolism	0.000237599	25
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000236748	26
	hsa04918	Thyroid hormone synthesis	0.000235215	27
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000234661	28
	hsa04972	Pancreatic secretion	0.000234455	29
	hsa04068	FoxO signaling pathway	0.000232194	30
	hsa00010	Glycolysis / Gluconeogenesis	0.000228957	31
	hsa04520	Adherens junction	0.000228394	32
	hsa04979	Cholesterol metabolism	0.000226907	33
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000226234	34
	hsa04210	Apoptosis	0.000220897	35
	hsa04913	Ovarian steroidogenesis	0.000215332	36
	hsa00340	Histidine metabolism	0.000212482	37
	hsa00910	Nitrogen metabolism	0.000212234	38
	hsa04350	TGF-beta signaling pathway	0.000207566	39
	hsa04971	Gastric acid secretion	0.000207152	40
	hsa04110	Cell cycle	0.000206527	41
	hsa04970	Salivary secretion	0.000204632	42
	hsa04310	Wnt signaling pathway	0.000204566	43
	hsa04926	Relaxin signaling pathway	0.000202573	44
	hsa00051	Fructose and mannose metabolism	0.00019501	45
	hsa04540	Gap junction	0.000191833	46
	hsa00982	Drug metabolism - cytochrome P450	0.000191644	47
	hsa04614	Renin-angiotensin system	0.000191588	48
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.000188688	49
	hsa00350	Tyrosine metabolism	0.000182273	50
[3] Untitled Original SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O Prepared SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00870266	Known
	hsa04612	Antigen processing and presentation	0.00713448	Known
	hsa00010	Glycolysis / Gluconeogenesis	0.0068884	Known
	hsa04610	Complement and coagulation cascades	0.00668417	Known
	hsa03320	PPAR signaling pathway	0.00655231	Known
	hsa00100	Steroid biosynthesis	0.00651495	Known
	hsa04670	Leukocyte transendothelial migration	0.00645638	Known
	hsa04974	Protein digestion and absorption	0.00624713	Known
	hsa04915	Estrogen signaling pathway	0.00613091	Known
	hsa04510	Focal adhesion	0.00609403	1
	hsa04216	Ferroptosis	0.00599871	Known
	hsa04151	PI3K-Akt signaling pathway	0.00574475	2
	hsa04062	Chemokine signaling pathway	0.00560814	Known
	hsa04960	Aldosterone-regulated sodium reabsorption	0.00556303	Known
	hsa04640	Hematopoietic cell lineage	0.00535561	3
	hsa04978	Mineral absorption	0.00513019	4
	hsa04066	HIF-1 signaling pathway	0.00508271	5
	hsa04115	p53 signaling pathway	0.00498665	6
	hsa04010	MAPK signaling pathway	0.00488857	7
	hsa04657	IL-17 signaling pathway	0.00480755	8
	hsa00480	Glutathione metabolism	0.0047968	9
	hsa04015	Rap1 signaling pathway	0.00460748	10
	hsa04924	Renin secretion	0.0046049	11
	hsa04668	TNF signaling pathway	0.00458815	12
	hsa04218	Cellular senescence	0.00451249	13
	hsa04964	Proximal tubule bicarbonate reclamation	0.00433999	14
	hsa04210	Apoptosis	0.00433378	15
	hsa00051	Fructose and mannose metabolism	0.00431216	16
	hsa04068	FoxO signaling pathway	0.00430222	17
	hsa04918	Thyroid hormone synthesis	0.00429297	18
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.00425981	19
	hsa00982	Drug metabolism - cytochrome P450	0.00424401	20
	hsa00380	Tryptophan metabolism	0.0041363	21
	hsa04520	Adherens junction	0.00408716	22
	hsa00340	Histidine metabolism	0.00401666	23
	hsa04110	Cell cycle	0.00398176	24
	hsa04970	Salivary secretion	0.00387866	25
	hsa04926	Relaxin signaling pathway	0.00387508	26
	hsa00030	Pentose phosphate pathway	0.00387252	27
	hsa04064	NF-kappa B signaling pathway	0.00385875	28
	hsa04810	Regulation of actin cytoskeleton	0.00381412	29
	hsa04972	Pancreatic secretion	0.00380125	30
	hsa04923	Regulation of lipolysis in adipocytes	0.00378053	31
	hsa04919	Thyroid hormone signaling pathway	0.00371234	32
	hsa04350	TGF-beta signaling pathway	0.00370217	33
	hsa00330	Arginine and proline metabolism	0.00368559	34
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.00368107	35
	hsa00350	Tyrosine metabolism	0.00368084	36
	hsa04540	Gap junction	0.00367891	37
	hsa04971	Gastric acid secretion	0.00358911	38
	hsa04913	Ovarian steroidogenesis	0.0035308	39
	hsa04979	Cholesterol metabolism	0.00347848	40
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.00335032	41
	hsa04621	NOD-like receptor signaling pathway	0.00331536	42
	hsa04625	C-type lectin receptor signaling pathway	0.00331319	43
	hsa04152	AMPK signaling pathway	0.00331303	44
	hsa04380	Osteoclast differentiation	0.00330876	45
	hsa04976	Bile secretion	0.00329486	46
	hsa00900	Terpenoid backbone biosynthesis	0.00319783	47
	hsa04659	Th17 cell differentiation	0.00318213	48
	hsa04012	ErbB signaling pathway	0.00317266	49
	hsa00140	Steroid hormone biosynthesis	0.00310668	50
[4] Untitled Original SMILES: CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O Prepared SMILES: Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1	hsa04610	Complement and coagulation cascades	0.00060814	1
	hsa04510	Focal adhesion	0.000532228	2
	hsa03320	PPAR signaling pathway	0.000470837	3
	hsa00100	Steroid biosynthesis	0.000458222	4
	hsa04915	Estrogen signaling pathway	0.000447281	5
	hsa04151	PI3K-Akt signaling pathway	0.000440873	6
	hsa04974	Protein digestion and absorption	0.000435622	7
	hsa04978	Mineral absorption	0.000430626	8
	hsa04640	Hematopoietic cell lineage	0.000416674	9
	hsa04612	Antigen processing and presentation	0.000379933	10
	hsa04216	Ferroptosis	0.00034711	11
	hsa04115	p53 signaling pathway	0.00031673	12
	hsa04924	Renin secretion	0.000302782	13
	hsa04657	IL-17 signaling pathway	0.0002989	14
	hsa04010	MAPK signaling pathway	0.00029106	15
	hsa04062	Chemokine signaling pathway	0.000267274	16
	hsa04670	Leukocyte transendothelial migration	0.00026195	17
	hsa04015	Rap1 signaling pathway	0.000259233	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000252342	19
	hsa04066	HIF-1 signaling pathway	0.00025164	20
	hsa04218	Cellular senescence	0.000251217	21
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000241875	22
	hsa00480	Glutathione metabolism	0.000240763	23
	hsa04972	Pancreatic secretion	0.00024003	24
	hsa04918	Thyroid hormone synthesis	0.000240023	25
	hsa04668	TNF signaling pathway	0.000239035	26
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000238877	27
	hsa00380	Tryptophan metabolism	0.000237117	28
	hsa04068	FoxO signaling pathway	0.000235754	29
	hsa04923	Regulation of lipolysis in adipocytes	0.000235371	30
	hsa04520	Adherens junction	0.000233721	31
	hsa00340	Histidine metabolism	0.000230409	32
	hsa00010	Glycolysis / Gluconeogenesis	0.00023024	33
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000226651	34
	hsa04210	Apoptosis	0.000223072	35
	hsa04913	Ovarian steroidogenesis	0.000217813	36
	hsa04979	Cholesterol metabolism	0.000216729	37
	hsa04970	Salivary secretion	0.000212838	38
	hsa04971	Gastric acid secretion	0.00021134	39
	hsa00910	Nitrogen metabolism	0.00020702	40
	hsa04110	Cell cycle	0.000205731	41
	hsa04310	Wnt signaling pathway	0.000205385	42
	hsa04350	TGF-beta signaling pathway	0.000205312	43
	hsa04926	Relaxin signaling pathway	0.000204879	44
	hsa00051	Fructose and mannose metabolism	0.000198652	45
	hsa00350	Tyrosine metabolism	0.000194549	46
	hsa00900	Terpenoid backbone biosynthesis	0.000193174	47
	hsa04540	Gap junction	0.000192547	48
	hsa00982	Drug metabolism - cytochrome P450	0.000191549	49
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000191005	50
[5] Untitled Original SMILES: CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12 Prepared SMILES: Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1	hsa04510	Focal adhesion	0.00687596	Known
	hsa04151	PI3K-Akt signaling pathway	0.00683429	Known
	hsa04115	p53 signaling pathway	0.0067804	Known
	hsa04610	Complement and coagulation cascades	0.00670015	Known
	hsa03320	PPAR signaling pathway	0.00656614	Known
	hsa04216	Ferroptosis	0.00650208	Known
	hsa04915	Estrogen signaling pathway	0.00645915	Known
	hsa04110	Cell cycle	0.00640843	Known
	hsa04657	IL-17 signaling pathway	0.00631921	Known
	hsa04010	MAPK signaling pathway	0.00630066	Known
	hsa04218	Cellular senescence	0.00626107	Known
	hsa04670	Leukocyte transendothelial migration	0.00620055	Known
	hsa04068	FoxO signaling pathway	0.00601344	Known
	hsa04974	Protein digestion and absorption	0.00588795	1
	hsa04668	TNF signaling pathway	0.00554469	2
	hsa04066	HIF-1 signaling pathway	0.00541032	3
	hsa04640	Hematopoietic cell lineage	0.0053467	4
	hsa04978	Mineral absorption	0.0052511	5
	hsa04210	Apoptosis	0.00523117	6
	hsa00480	Glutathione metabolism	0.00503802	7
	hsa04015	Rap1 signaling pathway	0.00498233	8
	hsa04924	Renin secretion	0.00490183	9
	hsa04612	Antigen processing and presentation	0.00486866	10
	hsa00100	Steroid biosynthesis	0.00483794	11
	hsa00010	Glycolysis / Gluconeogenesis	0.00475173	12
	hsa04350	TGF-beta signaling pathway	0.00466175	13
	hsa04062	Chemokine signaling pathway	0.00457972	14
	hsa04520	Adherens junction	0.0045475	15
	hsa04960	Aldosterone-regulated sodium reabsorption	0.00440625	16
	hsa04918	Thyroid hormone synthesis	0.00438336	17
	hsa04064	NF-kappa B signaling pathway	0.0043047	18
	hsa00380	Tryptophan metabolism	0.00424948	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.00422284	20
	hsa04926	Relaxin signaling pathway	0.00421837	21
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.00417621	22
	hsa04919	Thyroid hormone signaling pathway	0.00412868	23
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.00408447	24
	hsa00051	Fructose and mannose metabolism	0.00407227	25
	hsa00330	Arginine and proline metabolism	0.00405935	26
	hsa04970	Salivary secretion	0.00399572	27
	hsa00340	Histidine metabolism	0.00399306	28
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.00398141	29
	hsa04810	Regulation of actin cytoskeleton	0.00397893	30
	hsa04540	Gap junction	0.00393521	31
	hsa04923	Regulation of lipolysis in adipocytes	0.00387883	32
	hsa00030	Pentose phosphate pathway	0.00385955	33
	hsa04380	Osteoclast differentiation	0.00385726	34
	hsa04625	C-type lectin receptor signaling pathway	0.00378144	35
	hsa04012	ErbB signaling pathway	0.0037493	36
	hsa04152	AMPK signaling pathway	0.00372802	37
	hsa04621	NOD-like receptor signaling pathway	0.00370718	38
	hsa04310	Wnt signaling pathway	0.00367792	39
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00362517	40
	hsa04972	Pancreatic secretion	0.0036121	41
	hsa04659	Th17 cell differentiation	0.0035784	42
	hsa04971	Gastric acid secretion	0.00352933	43
	hsa04913	Ovarian steroidogenesis	0.0034123	44
	hsa00350	Tyrosine metabolism	0.00338436	45
	hsa00250	Alanine, aspartate and glutamate metabolism	0.00330328	46
	hsa00260	Glycine, serine and threonine metabolism	0.00327152	47
	hsa04925	Aldosterone synthesis and secretion	0.00322809	48
	hsa04976	Bile secretion	0.00317813	49
	hsa04979	Cholesterol metabolism	0.00313089	50
[6] Untitled Original SMILES: [H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2 Prepared SMILES: COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C	hsa04978	Mineral absorption	0.0206855	Known
	hsa04610	Complement and coagulation cascades	0.00589577	1
	hsa04216	Ferroptosis	0.00580029	2
	hsa04915	Estrogen signaling pathway	0.00555631	3
	hsa04510	Focal adhesion	0.00551979	4
	hsa04974	Protein digestion and absorption	0.0053938	5
	hsa04151	PI3K-Akt signaling pathway	0.0053376	6
	hsa04964	Proximal tubule bicarbonate reclamation	0.0053115	7
	hsa04960	Aldosterone-regulated sodium reabsorption	0.00505594	8
	hsa03320	PPAR signaling pathway	0.00500097	9
	hsa04640	Hematopoietic cell lineage	0.00484461	10
	hsa04115	p53 signaling pathway	0.00469981	11
	hsa04924	Renin secretion	0.00446208	12
	hsa04218	Cellular senescence	0.00441499	13
	hsa04066	HIF-1 signaling pathway	0.00426851	14
	hsa04668	TNF signaling pathway	0.00422363	15
	hsa00100	Steroid biosynthesis	0.00417911	16
	hsa04010	MAPK signaling pathway	0.00415598	17
	hsa04657	IL-17 signaling pathway	0.00415543	18
	hsa04612	Antigen processing and presentation	0.00409578	19
	hsa04970	Salivary secretion	0.00408404	20
	hsa00480	Glutathione metabolism	0.00408277	21
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.00405759	22
	hsa00010	Glycolysis / Gluconeogenesis	0.00400187	23
	hsa04972	Pancreatic secretion	0.0039988	24
	hsa04918	Thyroid hormone synthesis	0.00396587	25
	hsa00030	Pentose phosphate pathway	0.00395039	26
	hsa04068	FoxO signaling pathway	0.00394733	27
	hsa04971	Gastric acid secretion	0.00377979	28
	hsa04210	Apoptosis	0.0037654	29
	hsa04919	Thyroid hormone signaling pathway	0.0037209	30
	hsa00330	Arginine and proline metabolism	0.00361089	31
	hsa04062	Chemokine signaling pathway	0.00360415	32
	hsa04064	NF-kappa B signaling pathway	0.00357729	33
	hsa04670	Leukocyte transendothelial migration	0.00356728	34
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.00356021	35
	hsa04926	Relaxin signaling pathway	0.00355239	36
	hsa04520	Adherens junction	0.00348337	37
	hsa04015	Rap1 signaling pathway	0.00348019	38
	hsa04110	Cell cycle	0.00344207	39
	hsa04350	TGF-beta signaling pathway	0.0034284	40
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.00340437	41
	hsa00051	Fructose and mannose metabolism	0.00331244	42
	hsa00340	Histidine metabolism	0.00330755	43
	hsa04923	Regulation of lipolysis in adipocytes	0.00327597	44
	hsa00250	Alanine, aspartate and glutamate metabolism	0.00318239	45
	hsa00350	Tyrosine metabolism	0.00313794	46
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00310255	47
	hsa04152	AMPK signaling pathway	0.0030722	48
	hsa04979	Cholesterol metabolism	0.00305098	49
	hsa00360	Phenylalanine metabolism	0.00303547	50
[7] Untitled Original SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 Prepared SMILES: OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	hsa04610	Complement and coagulation cascades	0.00061814	1
	hsa04510	Focal adhesion	0.000525509	2
	hsa03320	PPAR signaling pathway	0.00047628	3
	hsa00100	Steroid biosynthesis	0.000475368	4
	hsa04915	Estrogen signaling pathway	0.000446787	5
	hsa04151	PI3K-Akt signaling pathway	0.00043915	6
	hsa04974	Protein digestion and absorption	0.000437638	7
	hsa04978	Mineral absorption	0.000436327	8
	hsa04640	Hematopoietic cell lineage	0.000426299	9
	hsa04612	Antigen processing and presentation	0.00037523	10
	hsa04216	Ferroptosis	0.000342951	11
	hsa04115	p53 signaling pathway	0.000314268	12
	hsa04657	IL-17 signaling pathway	0.000307694	13
	hsa04924	Renin secretion	0.000296287	14
	hsa04010	MAPK signaling pathway	0.000281022	15
	hsa04062	Chemokine signaling pathway	0.000261327	16
	hsa04015	Rap1 signaling pathway	0.000252242	17
	hsa04066	HIF-1 signaling pathway	0.000250626	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000250382	19
	hsa04670	Leukocyte transendothelial migration	0.000249336	20
	hsa04218	Cellular senescence	0.000248517	21
	hsa04520	Adherens junction	0.000242222	22
	hsa04068	FoxO signaling pathway	0.000240211	23
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000238403	24
	hsa04668	TNF signaling pathway	0.000232398	25
	hsa04918	Thyroid hormone synthesis	0.0002311	26
	hsa00380	Tryptophan metabolism	0.000230125	27
	hsa04923	Regulation of lipolysis in adipocytes	0.00022992	28
	hsa04972	Pancreatic secretion	0.000229808	29
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000229455	30
	hsa04913	Ovarian steroidogenesis	0.000226715	31
	hsa00480	Glutathione metabolism	0.000225483	32
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.0002247	33
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000223276	34
	hsa00010	Glycolysis / Gluconeogenesis	0.000215513	35
	hsa04970	Salivary secretion	0.000215139	36
	hsa04210	Apoptosis	0.000213436	37
	hsa00910	Nitrogen metabolism	0.000212825	38
	hsa00900	Terpenoid backbone biosynthesis	0.000210289	39
	hsa04979	Cholesterol metabolism	0.000210201	40
	hsa04310	Wnt signaling pathway	0.000208304	41
	hsa00340	Histidine metabolism	0.000206779	42
	hsa04350	TGF-beta signaling pathway	0.000206416	43
	hsa04971	Gastric acid secretion	0.000205268	44
	hsa04926	Relaxin signaling pathway	0.000202385	45
	hsa04110	Cell cycle	0.000198017	46
	hsa00051	Fructose and mannose metabolism	0.000195952	47
	hsa04672	Intestinal immune network for IgA production	0.000193706	48
	hsa04614	Renin-angiotensin system	0.000192734	49
	hsa04540	Gap junction	0.000190137	50
[8] Untitled Original SMILES: CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21 Prepared SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)CCN(CC5)CC(C)C	hsa04610	Complement and coagulation cascades	0.00060894	1
	hsa04510	Focal adhesion	0.000526508	2
	hsa03320	PPAR signaling pathway	0.000469233	3
	hsa00100	Steroid biosynthesis	0.00045652	4
	hsa04915	Estrogen signaling pathway	0.000446474	5
	hsa04151	PI3K-Akt signaling pathway	0.000442259	6
	hsa04974	Protein digestion and absorption	0.000440744	7
	hsa04978	Mineral absorption	0.000430554	8
	hsa04640	Hematopoietic cell lineage	0.000416777	9
	hsa04612	Antigen processing and presentation	0.000370225	10
	hsa04216	Ferroptosis	0.000352458	11
	hsa04115	p53 signaling pathway	0.000314507	12
	hsa04657	IL-17 signaling pathway	0.000309029	13
	hsa04924	Renin secretion	0.000302262	14
	hsa04010	MAPK signaling pathway	0.000290924	15
	hsa04062	Chemokine signaling pathway	0.000267871	16
	hsa04015	Rap1 signaling pathway	0.000259769	17
	hsa04066	HIF-1 signaling pathway	0.000258047	18
	hsa04670	Leukocyte transendothelial migration	0.000255708	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000251713	20
	hsa04218	Cellular senescence	0.000250592	21
	hsa04068	FoxO signaling pathway	0.000246346	22
	hsa04520	Adherens junction	0.000244169	23
	hsa04668	TNF signaling pathway	0.000242867	24
	hsa04923	Regulation of lipolysis in adipocytes	0.000242175	25
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000240209	26
	hsa00380	Tryptophan metabolism	0.000238076	27
	hsa04918	Thyroid hormone synthesis	0.000236859	28
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000235415	29
	hsa00480	Glutathione metabolism	0.000234576	30
	hsa04972	Pancreatic secretion	0.000231475	31
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00023051	32
	hsa00910	Nitrogen metabolism	0.000226492	33
	hsa00010	Glycolysis / Gluconeogenesis	0.0002244	34
	hsa04913	Ovarian steroidogenesis	0.000223669	35
	hsa04210	Apoptosis	0.000220031	36
	hsa04979	Cholesterol metabolism	0.000219959	37
	hsa04310	Wnt signaling pathway	0.000216926	38
	hsa04970	Salivary secretion	0.000216456	39
	hsa04926	Relaxin signaling pathway	0.000210835	40
	hsa04350	TGF-beta signaling pathway	0.000210635	41
	hsa00340	Histidine metabolism	0.000210109	42
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000207222	43
	hsa04971	Gastric acid secretion	0.000206753	44
	hsa04110	Cell cycle	0.000203848	45
	hsa04540	Gap junction	0.000197947	46
	hsa00051	Fructose and mannose metabolism	0.000197319	47
	hsa04614	Renin-angiotensin system	0.000196559	48
	hsa00350	Tyrosine metabolism	0.000192328	49
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.000186452	50
[9] Untitled Original SMILES: CC(=O)NCCCS(O)(=O)=O Prepared SMILES: CC(=O)NCCCS(=O)(=O)O	hsa04610	Complement and coagulation cascades	0.000516585	1
	hsa04510	Focal adhesion	0.00046404	2
	hsa00100	Steroid biosynthesis	0.00041312	3
	hsa03320	PPAR signaling pathway	0.000398407	4
	hsa04974	Protein digestion and absorption	0.000394476	5
	hsa04915	Estrogen signaling pathway	0.000378701	6
	hsa04151	PI3K-Akt signaling pathway	0.000376627	7
	hsa04978	Mineral absorption	0.000374977	8
	hsa04640	Hematopoietic cell lineage	0.000364402	9
	hsa04612	Antigen processing and presentation	0.000336616	10
	hsa04216	Ferroptosis	0.000295642	11
	hsa04115	p53 signaling pathway	0.000273572	12
	hsa04924	Renin secretion	0.000265086	13
	hsa04657	IL-17 signaling pathway	0.00025685	14
	hsa04010	MAPK signaling pathway	0.000248229	15
	hsa00910	Nitrogen metabolism	0.000233322	16
	hsa04062	Chemokine signaling pathway	0.000227863	17
	hsa00920	Sulfur metabolism	0.000224459	18
	hsa04923	Regulation of lipolysis in adipocytes	0.000224297	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000220303	20
	hsa04672	Intestinal immune network for IgA production	0.000218235	21
	hsa04015	Rap1 signaling pathway	0.000217708	22
	hsa04066	HIF-1 signaling pathway	0.000215525	23
	hsa04668	TNF signaling pathway	0.000211678	24
	hsa04218	Cellular senescence	0.000211618	25
	hsa04670	Leukocyte transendothelial migration	0.000211436	26
	hsa04068	FoxO signaling pathway	0.000210097	27
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000208339	28
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000206087	29
	hsa00480	Glutathione metabolism	0.000205036	30
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000202152	31
	hsa04520	Adherens junction	0.000200388	32
	hsa04918	Thyroid hormone synthesis	0.000200385	33
	hsa04972	Pancreatic secretion	0.000197831	34
	hsa00380	Tryptophan metabolism	0.000196888	35
	hsa04913	Ovarian steroidogenesis	0.000193452	36
	hsa04970	Salivary secretion	0.000191134	37
	hsa00900	Terpenoid backbone biosynthesis	0.000184917	38
	hsa04210	Apoptosis	0.000184801	39
	hsa00010	Glycolysis / Gluconeogenesis	0.000184688	40
	hsa04971	Gastric acid secretion	0.000180416	41
	hsa04979	Cholesterol metabolism	0.000179885	42
	hsa04926	Relaxin signaling pathway	0.000176945	43
	hsa04110	Cell cycle	0.000175426	44
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000171757	45
	hsa04310	Wnt signaling pathway	0.000165771	46
	hsa00340	Histidine metabolism	0.000165642	47
	hsa00051	Fructose and mannose metabolism	0.000164943	48
	hsa04350	TGF-beta signaling pathway	0.000163115	49
	hsa04611	Platelet activation	0.000160622	50
[10] Untitled Original SMILES: CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1 Prepared SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C	hsa04657	IL-17 signaling pathway	0.0114048	Known
	hsa04216	Ferroptosis	0.010736	Known
	hsa04668	TNF signaling pathway	0.00680686	1
	hsa03320	PPAR signaling pathway	0.00639988	2
	hsa04115	p53 signaling pathway	0.00635731	3
	hsa04915	Estrogen signaling pathway	0.00631074	4
	hsa04610	Complement and coagulation cascades	0.0062625	5
	hsa04151	PI3K-Akt signaling pathway	0.0061506	6
	hsa04974	Protein digestion and absorption	0.00610012	7
	hsa04510	Focal adhesion	0.00604296	8
	hsa04010	MAPK signaling pathway	0.00597987	9
	hsa04978	Mineral absorption	0.00579184	10
	hsa00480	Glutathione metabolism	0.00570236	11
	hsa04640	Hematopoietic cell lineage	0.00568644	12
	hsa04066	HIF-1 signaling pathway	0.00564069	13
	hsa04218	Cellular senescence	0.00560679	14
	hsa04110	Cell cycle	0.00560459	15
	hsa04068	FoxO signaling pathway	0.00529917	16
	hsa04210	Apoptosis	0.00523667	17
	hsa04350	TGF-beta signaling pathway	0.00513135	18
	hsa04612	Antigen processing and presentation	0.00510021	19
	hsa04064	NF-kappa B signaling pathway	0.00504498	20
	hsa04062	Chemokine signaling pathway	0.00500868	21
	hsa04621	NOD-like receptor signaling pathway	0.00489224	22
	hsa00100	Steroid biosynthesis	0.00487581	23
	hsa04918	Thyroid hormone synthesis	0.0048207	24
	hsa00010	Glycolysis / Gluconeogenesis	0.00481456	25
	hsa04015	Rap1 signaling pathway	0.00479548	26
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.00475653	27
	hsa00340	Histidine metabolism	0.0047392	28
	hsa04924	Renin secretion	0.00471975	29
	hsa04964	Proximal tubule bicarbonate reclamation	0.00470093	30
	hsa04380	Osteoclast differentiation	0.00447338	31
	hsa04960	Aldosterone-regulated sodium reabsorption	0.00434307	32
	hsa04625	C-type lectin receptor signaling pathway	0.00433474	33
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.00428126	34
	hsa00350	Tyrosine metabolism	0.00425856	35
	hsa04926	Relaxin signaling pathway	0.00424682	36
	hsa00030	Pentose phosphate pathway	0.00424137	37
	hsa04520	Adherens junction	0.00422246	38
	hsa00330	Arginine and proline metabolism	0.00422033	39
	hsa04659	Th17 cell differentiation	0.00421657	40
	hsa04919	Thyroid hormone signaling pathway	0.00411151	41
	hsa00380	Tryptophan metabolism	0.00405084	42
	hsa04913	Ovarian steroidogenesis	0.00400432	43
	hsa04970	Salivary secretion	0.00399676	44
	hsa04923	Regulation of lipolysis in adipocytes	0.0039963	45
	hsa04670	Leukocyte transendothelial migration	0.0039715	46
	hsa00051	Fructose and mannose metabolism	0.00394808	47
	hsa04540	Gap junction	0.00389697	48
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00381018	49
	hsa04310	Wnt signaling pathway	0.00365764	50
[11] Untitled Original SMILES: OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 Prepared SMILES: O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl	hsa04610	Complement and coagulation cascades	0.0006142	1
	hsa04510	Focal adhesion	0.000543167	2
	hsa03320	PPAR signaling pathway	0.00047438	3
	hsa04915	Estrogen signaling pathway	0.000450622	4
	hsa04151	PI3K-Akt signaling pathway	0.000449604	5
	hsa04974	Protein digestion and absorption	0.000440802	6
	hsa00100	Steroid biosynthesis	0.000436607	7
	hsa04978	Mineral absorption	0.000424911	8
	hsa04640	Hematopoietic cell lineage	0.000421538	9
	hsa04612	Antigen processing and presentation	0.000381175	10
	hsa04216	Ferroptosis	0.000351928	11
	hsa04115	p53 signaling pathway	0.000318015	12
	hsa04924	Renin secretion	0.00031226	13
	hsa04657	IL-17 signaling pathway	0.000303803	14
	hsa04010	MAPK signaling pathway	0.000290952	15
	hsa04670	Leukocyte transendothelial migration	0.000274248	16
	hsa04062	Chemokine signaling pathway	0.000271957	17
	hsa04015	Rap1 signaling pathway	0.000264639	18
	hsa04066	HIF-1 signaling pathway	0.000259894	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000258191	20
	hsa04218	Cellular senescence	0.000252994	21
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000248014	22
	hsa04918	Thyroid hormone synthesis	0.000246197	23
	hsa00480	Glutathione metabolism	0.000245731	24
	hsa04668	TNF signaling pathway	0.000243936	25
	hsa04923	Regulation of lipolysis in adipocytes	0.000242702	26
	hsa04068	FoxO signaling pathway	0.000242299	27
	hsa00380	Tryptophan metabolism	0.000240874	28
	hsa04972	Pancreatic secretion	0.000240372	29
	hsa00010	Glycolysis / Gluconeogenesis	0.00023731	30
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000232361	31
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000231526	32
	hsa04520	Adherens junction	0.000229468	33
	hsa00340	Histidine metabolism	0.00022783	34
	hsa04210	Apoptosis	0.000224769	35
	hsa04979	Cholesterol metabolism	0.000223317	36
	hsa04971	Gastric acid secretion	0.000218127	37
	hsa00910	Nitrogen metabolism	0.000214243	38
	hsa04970	Salivary secretion	0.000212428	39
	hsa04913	Ovarian steroidogenesis	0.000211388	40
	hsa04926	Relaxin signaling pathway	0.000206456	41
	hsa04110	Cell cycle	0.000206414	42
	hsa04310	Wnt signaling pathway	0.000206192	43
	hsa04350	TGF-beta signaling pathway	0.000204609	44
	hsa00051	Fructose and mannose metabolism	0.000200521	45
	hsa04540	Gap junction	0.000194854	46
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000193512	47
	hsa00350	Tyrosine metabolism	0.000191384	48
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.000187142	49
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.000185151	50
[12] Untitled Original SMILES: CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O Prepared SMILES: CCCCNc1cc(cc(c1Oc1ccccc1)S(=O)(=O)N)C(=O)O	hsa04662	B cell receptor signaling pathway	0.0415605	Known
	hsa01040	Biosynthesis of unsaturated fatty acids	0.0372168	Known
	hsa04611	Platelet activation	0.012536	Known
	hsa00100	Steroid biosynthesis	0.00760392	Known
	hsa00900	Terpenoid backbone biosynthesis	0.00750651	1
	hsa03320	PPAR signaling pathway	0.00625966	Known
	hsa04360	Axon guidance	0.00615747	2
	hsa04510	Focal adhesion	0.00614434	Known
	hsa04151	PI3K-Akt signaling pathway	0.00586792	Known
	hsa04915	Estrogen signaling pathway	0.00573881	Known
	hsa04610	Complement and coagulation cascades	0.00544497	3
	hsa04115	p53 signaling pathway	0.00532319	Known
	hsa04974	Protein digestion and absorption	0.00476374	4
	hsa04216	Ferroptosis	0.00473539	5
	hsa04640	Hematopoietic cell lineage	0.00472271	6
	hsa04670	Leukocyte transendothelial migration	0.00449297	7
	hsa00920	Sulfur metabolism	0.00441101	8
	hsa04015	Rap1 signaling pathway	0.00431537	9
	hsa04010	MAPK signaling pathway	0.00430135	10
	hsa04066	HIF-1 signaling pathway	0.00422768	11
	hsa04218	Cellular senescence	0.00420019	12
	hsa04924	Renin secretion	0.00418768	13
	hsa04657	IL-17 signaling pathway	0.00402724	14
	hsa04978	Mineral absorption	0.00402044	15
	hsa04520	Adherens junction	0.00399077	16
	hsa04810	Regulation of actin cytoskeleton	0.00398761	17
	hsa04976	Bile secretion	0.00398001	18
	hsa04068	FoxO signaling pathway	0.00388311	19
	hsa04210	Apoptosis	0.00388247	20
	hsa04926	Relaxin signaling pathway	0.00383642	21
	hsa04062	Chemokine signaling pathway	0.00381842	22
	hsa04668	TNF signaling pathway	0.00380074	23
	hsa04110	Cell cycle	0.00375802	24
	hsa00480	Glutathione metabolism	0.00374076	25
	hsa04612	Antigen processing and presentation	0.00369075	26
	hsa04919	Thyroid hormone signaling pathway	0.00355415	27
	hsa04960	Aldosterone-regulated sodium reabsorption	0.00351802	28
	hsa04918	Thyroid hormone synthesis	0.00350695	29
	hsa04923	Regulation of lipolysis in adipocytes	0.00350562	30
	hsa00010	Glycolysis / Gluconeogenesis	0.00349196	31
	hsa04152	AMPK signaling pathway	0.0034889	32
	hsa00380	Tryptophan metabolism	0.00348581	33
	hsa04964	Proximal tubule bicarbonate reclamation	0.00345996	34
	hsa04979	Cholesterol metabolism	0.0034462	35
	hsa04970	Salivary secretion	0.00344312	36
	hsa04972	Pancreatic secretion	0.00340504	37
	hsa04666	Fc gamma R-mediated phagocytosis	0.00334736	38
	hsa00350	Tyrosine metabolism	0.00328778	39
	hsa04540	Gap junction	0.0032619	40
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.00323195	41
	hsa00071	Fatty acid degradation	0.00321513	42
	hsa04064	NF-kappa B signaling pathway	0.00319935	43
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.00312606	44
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.00309186	45
	hsa04750	Inflammatory mediator regulation of TRP channels	0.00306732	46
	hsa04913	Ovarian steroidogenesis	0.00305799	47
	hsa04971	Gastric acid secretion	0.00305079	48
	hsa04625	C-type lectin receptor signaling pathway	0.00304574	49
	hsa00910	Nitrogen metabolism	0.00300752	50
[13] Untitled Original SMILES: [H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C Prepared SMILES: CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C	hsa04610	Complement and coagulation cascades	0.000609707	1
	hsa04510	Focal adhesion	0.000524192	2
	hsa03320	PPAR signaling pathway	0.000477963	3
	hsa00100	Steroid biosynthesis	0.000468881	4
	hsa04915	Estrogen signaling pathway	0.000447127	5
	hsa04151	PI3K-Akt signaling pathway	0.000438879	6
	hsa04974	Protein digestion and absorption	0.000438404	7
	hsa04978	Mineral absorption	0.000429674	8
	hsa04640	Hematopoietic cell lineage	0.000412851	9
	hsa04612	Antigen processing and presentation	0.00037322	10
	hsa04216	Ferroptosis	0.0003438	11
	hsa04115	p53 signaling pathway	0.000315387	12
	hsa04924	Renin secretion	0.000302139	13
	hsa04657	IL-17 signaling pathway	0.000298909	14
	hsa04010	MAPK signaling pathway	0.000285765	15
	hsa04062	Chemokine signaling pathway	0.000265082	16
	hsa04015	Rap1 signaling pathway	0.000256598	17
	hsa04670	Leukocyte transendothelial migration	0.000255866	18
	hsa04066	HIF-1 signaling pathway	0.000249303	19
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000248552	20
	hsa04964	Proximal tubule bicarbonate reclamation	0.000247784	21
	hsa04218	Cellular senescence	0.000246289	22
	hsa04520	Adherens junction	0.000242569	23
	hsa04068	FoxO signaling pathway	0.000241411	24
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.00023856	25
	hsa04923	Regulation of lipolysis in adipocytes	0.000234464	26
	hsa04918	Thyroid hormone synthesis	0.000233368	27
	hsa04668	TNF signaling pathway	0.000232954	28
	hsa00480	Glutathione metabolism	0.00023126	29
	hsa00380	Tryptophan metabolism	0.000230908	30
	hsa04972	Pancreatic secretion	0.000230752	31
	hsa00910	Nitrogen metabolism	0.000228089	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000227641	33
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000225725	34
	hsa04913	Ovarian steroidogenesis	0.000221355	35
	hsa04210	Apoptosis	0.000218249	36
	hsa04970	Salivary secretion	0.000216793	37
	hsa00340	Histidine metabolism	0.000215522	38
	hsa04979	Cholesterol metabolism	0.000213465	39
	hsa04350	TGF-beta signaling pathway	0.000211506	40
	hsa00900	Terpenoid backbone biosynthesis	0.000208671	41
	hsa04971	Gastric acid secretion	0.000205624	42
	hsa04926	Relaxin signaling pathway	0.000205266	43
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000203658	44
	hsa04310	Wnt signaling pathway	0.000202886	45
	hsa00051	Fructose and mannose metabolism	0.000201932	46
	hsa04110	Cell cycle	0.000200967	47
	hsa00982	Drug metabolism - cytochrome P450	0.000189917	48
	hsa04540	Gap junction	0.000189587	49
	hsa04614	Renin-angiotensin system	0.000187617	50
[14] Untitled Original SMILES: CC12CC3CC(C)(C1)CC(N)(C3)C2 Prepared SMILES: CC12CC3CC(C1)(C)CC(C2)(C3)N	hsa04610	Complement and coagulation cascades	0.000616939	1
	hsa04510	Focal adhesion	0.000534347	2
	hsa03320	PPAR signaling pathway	0.000484586	3
	hsa00100	Steroid biosynthesis	0.000470982	4
	hsa04915	Estrogen signaling pathway	0.000450946	5
	hsa04151	PI3K-Akt signaling pathway	0.000449111	6
	hsa04974	Protein digestion and absorption	0.000446497	7
	hsa04978	Mineral absorption	0.000440308	8
	hsa04640	Hematopoietic cell lineage	0.000417275	9
	hsa04612	Antigen processing and presentation	0.000399543	10
	hsa04216	Ferroptosis	0.000353527	11
	hsa04115	p53 signaling pathway	0.000319996	12
	hsa04657	IL-17 signaling pathway	0.000311567	13
	hsa04924	Renin secretion	0.000301801	14
	hsa04010	MAPK signaling pathway	0.000296457	15
	hsa04062	Chemokine signaling pathway	0.000273123	16
	hsa04520	Adherens junction	0.000267694	17
	hsa04964	Proximal tubule bicarbonate reclamation	0.000264304	18
	hsa04670	Leukocyte transendothelial migration	0.000263919	19
	hsa04015	Rap1 signaling pathway	0.000260034	20
	hsa04218	Cellular senescence	0.000259444	21
	hsa04066	HIF-1 signaling pathway	0.000258601	22
	hsa04972	Pancreatic secretion	0.000254505	23
	hsa04068	FoxO signaling pathway	0.000253569	24
	hsa00910	Nitrogen metabolism	0.000244587	25
	hsa04668	TNF signaling pathway	0.000241526	26
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000240157	27
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000239177	28
	hsa00480	Glutathione metabolism	0.000237828	29
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000236765	30
	hsa04923	Regulation of lipolysis in adipocytes	0.000235066	31
	hsa04918	Thyroid hormone synthesis	0.000233955	32
	hsa04913	Ovarian steroidogenesis	0.000229932	33
	hsa00380	Tryptophan metabolism	0.00022788	34
	hsa00010	Glycolysis / Gluconeogenesis	0.000227016	35
	hsa04350	TGF-beta signaling pathway	0.000225981	36
	hsa04210	Apoptosis	0.000219534	37
	hsa04970	Salivary secretion	0.000218795	38
	hsa00340	Histidine metabolism	0.000216565	39
	hsa00900	Terpenoid backbone biosynthesis	0.000216098	40
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000210806	41
	hsa04110	Cell cycle	0.000209567	42
	hsa04971	Gastric acid secretion	0.000209172	43
	hsa04926	Relaxin signaling pathway	0.000207987	44
	hsa04979	Cholesterol metabolism	0.000205555	45
	hsa04672	Intestinal immune network for IgA production	0.000198978	46
	hsa04310	Wnt signaling pathway	0.000198752	47
	hsa04614	Renin-angiotensin system	0.00019677	48
	hsa04540	Gap junction	0.000191607	49
	hsa00051	Fructose and mannose metabolism	0.000189934	50
[15] Untitled Original SMILES: [H]C(Cl)(Br)C(F)(F)F Prepared SMILES: ClC(C(F)(F)F)Br	hsa04610	Complement and coagulation cascades	0.000570827	1
	hsa04510	Focal adhesion	0.000513323	2
	hsa00100	Steroid biosynthesis	0.000434113	3
	hsa04915	Estrogen signaling pathway	0.000428648	4
	hsa04978	Mineral absorption	0.000426	5
	hsa03320	PPAR signaling pathway	0.000425538	6
	hsa04974	Protein digestion and absorption	0.00042292	7
	hsa04151	PI3K-Akt signaling pathway	0.000405952	8
	hsa04640	Hematopoietic cell lineage	0.000384987	9
	hsa04612	Antigen processing and presentation	0.000377423	10
	hsa04216	Ferroptosis	0.000330917	11
	hsa04115	p53 signaling pathway	0.000313942	12
	hsa04924	Renin secretion	0.00030106	13
	hsa04657	IL-17 signaling pathway	0.000289725	14
	hsa00910	Nitrogen metabolism	0.000289641	15
	hsa04010	MAPK signaling pathway	0.000287814	16
	hsa04670	Leukocyte transendothelial migration	0.000276687	17
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000275011	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000272408	19
	hsa04062	Chemokine signaling pathway	0.000257144	20
	hsa04666	Fc gamma R-mediated phagocytosis	0.000257053	21
	hsa04218	Cellular senescence	0.000248754	22
	hsa04668	TNF signaling pathway	0.000248377	23
	hsa04015	Rap1 signaling pathway	0.000247287	24
	hsa04066	HIF-1 signaling pathway	0.000245748	25
	hsa00340	Histidine metabolism	0.000244755	26
	hsa04923	Regulation of lipolysis in adipocytes	0.000241588	27
	hsa04918	Thyroid hormone synthesis	0.000240505	28
	hsa00900	Terpenoid backbone biosynthesis	0.000238789	29
	hsa00480	Glutathione metabolism	0.00023661	30
	hsa04068	FoxO signaling pathway	0.000236066	31
	hsa04972	Pancreatic secretion	0.000234345	32
	hsa04913	Ovarian steroidogenesis	0.000231747	33
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000231207	34
	hsa00350	Tyrosine metabolism	0.000226779	35
	hsa04210	Apoptosis	0.000222091	36
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000216063	37
	hsa00030	Pentose phosphate pathway	0.000215016	38
	hsa04350	TGF-beta signaling pathway	0.000213879	39
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.000212442	40
	hsa00010	Glycolysis / Gluconeogenesis	0.000210823	41
	hsa04971	Gastric acid secretion	0.000209949	42
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000209432	43
	hsa00380	Tryptophan metabolism	0.000209246	44
	hsa04520	Adherens junction	0.00020847	45
	hsa04721	Synaptic vesicle cycle	0.000206298	46
	hsa04970	Salivary secretion	0.000206176	47
	hsa04064	NF-kappa B signaling pathway	0.000193971	48
	hsa04926	Relaxin signaling pathway	0.00019339	49
	hsa00072	Synthesis and degradation of ketone bodies	0.000190847	50
[16] Untitled Original SMILES: CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 Prepared SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	hsa04610	Complement and coagulation cascades	0.000608077	1
	hsa04510	Focal adhesion	0.000520242	2
	hsa03320	PPAR signaling pathway	0.000470129	3
	hsa04915	Estrogen signaling pathway	0.000446246	4
	hsa04151	PI3K-Akt signaling pathway	0.000440532	5
	hsa00100	Steroid biosynthesis	0.000439981	6
	hsa04974	Protein digestion and absorption	0.000436097	7
	hsa04978	Mineral absorption	0.000427699	8
	hsa04640	Hematopoietic cell lineage	0.000409916	9
	hsa04612	Antigen processing and presentation	0.00037127	10
	hsa04216	Ferroptosis	0.000355101	11
	hsa04115	p53 signaling pathway	0.000313389	12
	hsa04657	IL-17 signaling pathway	0.000296945	13
	hsa04924	Renin secretion	0.000295972	14
	hsa04010	MAPK signaling pathway	0.000287737	15
	hsa04964	Proximal tubule bicarbonate reclamation	0.000264714	16
	hsa04062	Chemokine signaling pathway	0.000260551	17
	hsa04670	Leukocyte transendothelial migration	0.000259416	18
	hsa04015	Rap1 signaling pathway	0.000259288	19
	hsa04066	HIF-1 signaling pathway	0.00025547	20
	hsa04668	TNF signaling pathway	0.000244234	21
	hsa04923	Regulation of lipolysis in adipocytes	0.000243671	22
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000241905	23
	hsa04218	Cellular senescence	0.000241611	24
	hsa04068	FoxO signaling pathway	0.000239708	25
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000237593	26
	hsa00480	Glutathione metabolism	0.000237225	27
	hsa04520	Adherens junction	0.000236757	28
	hsa04918	Thyroid hormone synthesis	0.000236653	29
	hsa04972	Pancreatic secretion	0.000235463	30
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000231053	31
	hsa00910	Nitrogen metabolism	0.000229598	32
	hsa00380	Tryptophan metabolism	0.000229025	33
	hsa04979	Cholesterol metabolism	0.00022246	34
	hsa00340	Histidine metabolism	0.000222228	35
	hsa00010	Glycolysis / Gluconeogenesis	0.000219974	36
	hsa04210	Apoptosis	0.000218147	37
	hsa04350	TGF-beta signaling pathway	0.000212262	38
	hsa04970	Salivary secretion	0.000210906	39
	hsa04971	Gastric acid secretion	0.000210423	40
	hsa04913	Ovarian steroidogenesis	0.000206709	41
	hsa04926	Relaxin signaling pathway	0.000204287	42
	hsa04110	Cell cycle	0.000203749	43
	hsa00051	Fructose and mannose metabolism	0.000202817	44
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000199275	45
	hsa04672	Intestinal immune network for IgA production	0.000197566	46
	hsa04310	Wnt signaling pathway	0.000193683	47
	hsa04540	Gap junction	0.000192401	48
	hsa00900	Terpenoid backbone biosynthesis	0.000191959	49
	hsa00982	Drug metabolism - cytochrome P450	0.000191518	50
[17] Untitled Original SMILES: NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O Prepared SMILES: Cn1c(=O)n(C)c2c(c1=O)[nH]cn2	hsa04610	Complement and coagulation cascades	0.000600499	1
	hsa04510	Focal adhesion	0.000528114	2
	hsa03320	PPAR signaling pathway	0.000470217	3
	hsa04915	Estrogen signaling pathway	0.000441749	4
	hsa00100	Steroid biosynthesis	0.000438801	5
	hsa04151	PI3K-Akt signaling pathway	0.000438403	6
	hsa04974	Protein digestion and absorption	0.000433521	7
	hsa04978	Mineral absorption	0.000423638	8
	hsa04640	Hematopoietic cell lineage	0.000412408	9
	hsa04612	Antigen processing and presentation	0.000366433	10
	hsa04216	Ferroptosis	0.000346646	11
	hsa04115	p53 signaling pathway	0.000315598	12
	hsa04924	Renin secretion	0.000301325	13
	hsa04657	IL-17 signaling pathway	0.000293486	14
	hsa04010	MAPK signaling pathway	0.00028861	15
	hsa04062	Chemokine signaling pathway	0.000267405	16
	hsa04015	Rap1 signaling pathway	0.000259635	17
	hsa04670	Leukocyte transendothelial migration	0.000257301	18
	hsa04066	HIF-1 signaling pathway	0.000251629	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000250516	20
	hsa04218	Cellular senescence	0.000242317	21
	hsa00480	Glutathione metabolism	0.000240144	22
	hsa04923	Regulation of lipolysis in adipocytes	0.000237796	23
	hsa04668	TNF signaling pathway	0.000237636	24
	hsa00380	Tryptophan metabolism	0.000237599	25
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000236748	26
	hsa04918	Thyroid hormone synthesis	0.000235215	27
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000234661	28
	hsa04972	Pancreatic secretion	0.000234455	29
	hsa04068	FoxO signaling pathway	0.000232194	30
	hsa00010	Glycolysis / Gluconeogenesis	0.000228957	31
	hsa04520	Adherens junction	0.000228394	32
	hsa04979	Cholesterol metabolism	0.000226907	33
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000226234	34
	hsa04210	Apoptosis	0.000220897	35
	hsa04913	Ovarian steroidogenesis	0.000215332	36
	hsa00340	Histidine metabolism	0.000212482	37
	hsa00910	Nitrogen metabolism	0.000212234	38
	hsa04350	TGF-beta signaling pathway	0.000207566	39
	hsa04971	Gastric acid secretion	0.000207152	40
	hsa04110	Cell cycle	0.000206527	41
	hsa04970	Salivary secretion	0.000204632	42
	hsa04310	Wnt signaling pathway	0.000204566	43
	hsa04926	Relaxin signaling pathway	0.000202573	44
	hsa00051	Fructose and mannose metabolism	0.00019501	45
	hsa04540	Gap junction	0.000191833	46
	hsa00982	Drug metabolism - cytochrome P450	0.000191644	47
	hsa04614	Renin-angiotensin system	0.000191588	48
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.000188688	49
	hsa00350	Tyrosine metabolism	0.000182273	50
[18] Untitled Original SMILES: C1C2CNCC1C1=C2C=C2N=CC=NC2=C1 Prepared SMILES: N1CC2CC(C1)c1c2cc2c(c1)nccn2	hsa04610	Complement and coagulation cascades	0.000618839	1
	hsa04510	Focal adhesion	0.000540491	2
	hsa03320	PPAR signaling pathway	0.000487581	3
	hsa00100	Steroid biosynthesis	0.000474554	4
	hsa04915	Estrogen signaling pathway	0.000453961	5
	hsa04974	Protein digestion and absorption	0.000445784	6
	hsa04151	PI3K-Akt signaling pathway	0.000445454	7
	hsa04978	Mineral absorption	0.000441801	8
	hsa04640	Hematopoietic cell lineage	0.000422538	9
	hsa04612	Antigen processing and presentation	0.000371061	10
	hsa04216	Ferroptosis	0.000346685	11
	hsa04115	p53 signaling pathway	0.000326079	12
	hsa04924	Renin secretion	0.00030902	13
	hsa04657	IL-17 signaling pathway	0.000302135	14
	hsa04010	MAPK signaling pathway	0.000288613	15
	hsa04670	Leukocyte transendothelial migration	0.000274891	16
	hsa04062	Chemokine signaling pathway	0.00027256	17
	hsa04015	Rap1 signaling pathway	0.000262151	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000262125	19
	hsa04066	HIF-1 signaling pathway	0.000260931	20
	hsa04520	Adherens junction	0.000247642	21
	hsa04218	Cellular senescence	0.00024676	22
	hsa00480	Glutathione metabolism	0.000245509	23
	hsa04972	Pancreatic secretion	0.000244766	24
	hsa00380	Tryptophan metabolism	0.000242103	25
	hsa04068	FoxO signaling pathway	0.000239963	26
	hsa04668	TNF signaling pathway	0.000238574	27
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000237718	28
	hsa04918	Thyroid hormone synthesis	0.000236461	29
	hsa04923	Regulation of lipolysis in adipocytes	0.000231809	30
	hsa04979	Cholesterol metabolism	0.000231565	31
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000230979	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000230951	33
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00022877	34
	hsa04210	Apoptosis	0.000222092	35
	hsa04970	Salivary secretion	0.000218251	36
	hsa04350	TGF-beta signaling pathway	0.000213647	37
	hsa00340	Histidine metabolism	0.000212891	38
	hsa04971	Gastric acid secretion	0.000207838	39
	hsa04913	Ovarian steroidogenesis	0.000206487	40
	hsa04310	Wnt signaling pathway	0.00020568	41
	hsa04110	Cell cycle	0.000204669	42
	hsa00051	Fructose and mannose metabolism	0.000201563	43
	hsa04926	Relaxin signaling pathway	0.000201244	44
	hsa00910	Nitrogen metabolism	0.000195125	45
	hsa00140	Steroid hormone biosynthesis	0.000191322	46
	hsa00350	Tyrosine metabolism	0.000188752	47
	hsa04540	Gap junction	0.000186123	48
	hsa00900	Terpenoid backbone biosynthesis	0.000184944	49
	hsa00982	Drug metabolism - cytochrome P450	0.000184693	50
[19] Untitled Original SMILES: CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F Prepared SMILES: CN1C(=O)CN=C(c2c1ccc(c2)N(=O)=O)c1ccccc1F	hsa04610	Complement and coagulation cascades	0.000571098	1
	hsa04510	Focal adhesion	0.000506501	2
	hsa03320	PPAR signaling pathway	0.000440239	3
	hsa00100	Steroid biosynthesis	0.000433329	4
	hsa04915	Estrogen signaling pathway	0.000422758	5
	hsa04151	PI3K-Akt signaling pathway	0.000418571	6
	hsa04974	Protein digestion and absorption	0.000408907	7
	hsa04978	Mineral absorption	0.000404101	8
	hsa04640	Hematopoietic cell lineage	0.000397736	9
	hsa04612	Antigen processing and presentation	0.000350189	10
	hsa04216	Ferroptosis	0.000333347	11
	hsa04115	p53 signaling pathway	0.000300135	12
	hsa04924	Renin secretion	0.000291205	13
	hsa04657	IL-17 signaling pathway	0.000283246	14
	hsa04010	MAPK signaling pathway	0.00028244	15
	hsa04062	Chemokine signaling pathway	0.000254674	16
	hsa04015	Rap1 signaling pathway	0.000254406	17
	hsa04670	Leukocyte transendothelial migration	0.000246152	18
	hsa04218	Cellular senescence	0.00024083	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000239983	20
	hsa04923	Regulation of lipolysis in adipocytes	0.000239315	21
	hsa04066	HIF-1 signaling pathway	0.000239163	22
	hsa00380	Tryptophan metabolism	0.000237696	23
	hsa00480	Glutathione metabolism	0.000234354	24
	hsa04668	TNF signaling pathway	0.000231661	25
	hsa04068	FoxO signaling pathway	0.000231109	26
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000229461	27
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000229166	28
	hsa04918	Thyroid hormone synthesis	0.000228064	29
	hsa00340	Histidine metabolism	0.000227417	30
	hsa04913	Ovarian steroidogenesis	0.000227102	31
	hsa04972	Pancreatic secretion	0.000224481	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000219791	33
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000218125	34
	hsa04520	Adherens junction	0.000215249	35
	hsa04210	Apoptosis	0.000214894	36
	hsa00910	Nitrogen metabolism	0.000211381	37
	hsa00900	Terpenoid backbone biosynthesis	0.000211265	38
	hsa04979	Cholesterol metabolism	0.00020648	39
	hsa04310	Wnt signaling pathway	0.000202931	40
	hsa04970	Salivary secretion	0.000202919	41
	hsa04971	Gastric acid secretion	0.000198131	42
	hsa04110	Cell cycle	0.00019686	43
	hsa04926	Relaxin signaling pathway	0.000192517	44
	hsa04658	Th1 and Th2 cell differentiation	0.000190379	45
	hsa04540	Gap junction	0.000189059	46
	hsa00350	Tyrosine metabolism	0.00018886	47
	hsa04350	TGF-beta signaling pathway	0.000186286	48
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000186225	49
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.000185766	50
[20] Untitled Original SMILES: CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1 Prepared SMILES: CC1=CC(=O)N2C(O1)(c1ccccc1)c1cc(Cl)ccc1N(C(=O)C2)C	hsa04610	Complement and coagulation cascades	0.00061113	1
	hsa04510	Focal adhesion	0.000532255	2
	hsa03320	PPAR signaling pathway	0.000469894	3
	hsa00100	Steroid biosynthesis	0.000459679	4
	hsa04915	Estrogen signaling pathway	0.000447041	5
	hsa04151	PI3K-Akt signaling pathway	0.00044329	6
	hsa04974	Protein digestion and absorption	0.000439401	7
	hsa04978	Mineral absorption	0.000434277	8
	hsa04640	Hematopoietic cell lineage	0.000417603	9
	hsa04612	Antigen processing and presentation	0.000375736	10
	hsa04216	Ferroptosis	0.000351556	11
	hsa04115	p53 signaling pathway	0.000315093	12
	hsa04657	IL-17 signaling pathway	0.000304091	13
	hsa04924	Renin secretion	0.00030253	14
	hsa04010	MAPK signaling pathway	0.000290108	15
	hsa04062	Chemokine signaling pathway	0.000265871	16
	hsa04670	Leukocyte transendothelial migration	0.000260228	17
	hsa04015	Rap1 signaling pathway	0.000260019	18
	hsa04066	HIF-1 signaling pathway	0.000254837	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.0002545	20
	hsa04218	Cellular senescence	0.000251317	21
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000241755	22
	hsa04068	FoxO signaling pathway	0.000240107	23
	hsa04668	TNF signaling pathway	0.000239817	24
	hsa04918	Thyroid hormone synthesis	0.000239619	25
	hsa04923	Regulation of lipolysis in adipocytes	0.000239484	26
	hsa04520	Adherens junction	0.000238523	27
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00023723	28
	hsa00480	Glutathione metabolism	0.000236393	29
	hsa04972	Pancreatic secretion	0.00023512	30
	hsa00380	Tryptophan metabolism	0.000233173	31
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000230271	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000225971	33
	hsa00340	Histidine metabolism	0.000224189	34
	hsa04210	Apoptosis	0.00022202	35
	hsa04913	Ovarian steroidogenesis	0.000218926	36
	hsa04970	Salivary secretion	0.000214587	37
	hsa04979	Cholesterol metabolism	0.000213908	38
	hsa04310	Wnt signaling pathway	0.000211941	39
	hsa00910	Nitrogen metabolism	0.000211624	40
	hsa04971	Gastric acid secretion	0.000209706	41
	hsa04350	TGF-beta signaling pathway	0.000207248	42
	hsa04926	Relaxin signaling pathway	0.000207109	43
	hsa04110	Cell cycle	0.000204579	44
	hsa00051	Fructose and mannose metabolism	0.000197658	45
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000197127	46
	hsa04540	Gap junction	0.000195366	47
	hsa00350	Tyrosine metabolism	0.000194319	48
	hsa00900	Terpenoid backbone biosynthesis	0.000191585	49
	hsa00982	Drug metabolism - cytochrome P450	0.000191511	50
[21] Untitled Original SMILES: ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 Prepared SMILES: Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1	hsa04610	Complement and coagulation cascades	0.000604093	1
	hsa04510	Focal adhesion	0.000533438	2
	hsa03320	PPAR signaling pathway	0.000467128	3
	hsa00100	Steroid biosynthesis	0.000457926	4
	hsa04915	Estrogen signaling pathway	0.000441447	5
	hsa04151	PI3K-Akt signaling pathway	0.000438136	6
	hsa04974	Protein digestion and absorption	0.000433893	7
	hsa04978	Mineral absorption	0.000427187	8
	hsa04640	Hematopoietic cell lineage	0.000421442	9
	hsa04612	Antigen processing and presentation	0.00037757	10
	hsa04216	Ferroptosis	0.000340136	11
	hsa04115	p53 signaling pathway	0.00031553	12
	hsa04924	Renin secretion	0.000305005	13
	hsa04657	IL-17 signaling pathway	0.000294971	14
	hsa04010	MAPK signaling pathway	0.000286426	15
	hsa04062	Chemokine signaling pathway	0.000269577	16
	hsa04670	Leukocyte transendothelial migration	0.000261105	17
	hsa04015	Rap1 signaling pathway	0.000257933	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000251342	19
	hsa04066	HIF-1 signaling pathway	0.000249399	20
	hsa04218	Cellular senescence	0.000246818	21
	hsa00380	Tryptophan metabolism	0.000243177	22
	hsa00480	Glutathione metabolism	0.000242311	23
	hsa04918	Thyroid hormone synthesis	0.000236996	24
	hsa04972	Pancreatic secretion	0.000236452	25
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000236411	26
	hsa04668	TNF signaling pathway	0.000235323	27
	hsa04068	FoxO signaling pathway	0.00023324	28
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000233034	29
	hsa04923	Regulation of lipolysis in adipocytes	0.000231995	30
	hsa04520	Adherens junction	0.000229763	31
	hsa00340	Histidine metabolism	0.000226852	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000226647	33
	hsa04210	Apoptosis	0.000222526	34
	hsa04913	Ovarian steroidogenesis	0.000220797	35
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000220436	36
	hsa04979	Cholesterol metabolism	0.000218101	37
	hsa04971	Gastric acid secretion	0.000209828	38
	hsa04970	Salivary secretion	0.000209327	39
	hsa04310	Wnt signaling pathway	0.000203794	40
	hsa04110	Cell cycle	0.000202514	41
	hsa04926	Relaxin signaling pathway	0.000201617	42
	hsa04350	TGF-beta signaling pathway	0.000201021	43
	hsa00910	Nitrogen metabolism	0.000199573	44
	hsa00051	Fructose and mannose metabolism	0.000191571	45
	hsa04614	Renin-angiotensin system	0.000191429	46
	hsa00350	Tyrosine metabolism	0.00018967	47
	hsa00900	Terpenoid backbone biosynthesis	0.000188934	48
	hsa04540	Gap junction	0.000187527	49
	hsa00982	Drug metabolism - cytochrome P450	0.000185177	50
[22] Untitled Original SMILES: FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2 Prepared SMILES: Clc1ccc2c(c1)C(=NCC(=S)N2CC(F)(F)F)c1ccccc1F	hsa04610	Complement and coagulation cascades	0.000588401	1
	hsa04510	Focal adhesion	0.000523849	2
	hsa03320	PPAR signaling pathway	0.000451088	3
	hsa00100	Steroid biosynthesis	0.000434746	4
	hsa04915	Estrogen signaling pathway	0.000429549	5
	hsa04974	Protein digestion and absorption	0.000424634	6
	hsa04151	PI3K-Akt signaling pathway	0.000421636	7
	hsa04978	Mineral absorption	0.000412542	8
	hsa04640	Hematopoietic cell lineage	0.000409825	9
	hsa04612	Antigen processing and presentation	0.000367884	10
	hsa04216	Ferroptosis	0.000330872	11
	hsa04115	p53 signaling pathway	0.00030882	12
	hsa04924	Renin secretion	0.000297664	13
	hsa04657	IL-17 signaling pathway	0.000283021	14
	hsa04010	MAPK signaling pathway	0.0002793	15
	hsa04062	Chemokine signaling pathway	0.000261592	16
	hsa04670	Leukocyte transendothelial migration	0.000256561	17
	hsa04015	Rap1 signaling pathway	0.000251582	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000250396	19
	hsa00480	Glutathione metabolism	0.000244649	20
	hsa04066	HIF-1 signaling pathway	0.00024362	21
	hsa04218	Cellular senescence	0.000240836	22
	hsa00380	Tryptophan metabolism	0.000239798	23
	hsa04923	Regulation of lipolysis in adipocytes	0.000238444	24
	hsa04668	TNF signaling pathway	0.000234238	25
	hsa04918	Thyroid hormone synthesis	0.000232821	26
	hsa04972	Pancreatic secretion	0.000232408	27
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000231974	28
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000229796	29
	hsa04068	FoxO signaling pathway	0.0002275	30
	hsa04520	Adherens junction	0.000221677	31
	hsa00010	Glycolysis / Gluconeogenesis	0.000217513	32
	hsa04210	Apoptosis	0.000216303	33
	hsa00340	Histidine metabolism	0.000216119	34
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000216075	35
	hsa04979	Cholesterol metabolism	0.000211418	36
	hsa04970	Salivary secretion	0.000211208	37
	hsa04913	Ovarian steroidogenesis	0.000210856	38
	hsa00910	Nitrogen metabolism	0.000205116	39
	hsa04350	TGF-beta signaling pathway	0.000201735	40
	hsa04971	Gastric acid secretion	0.000197851	41
	hsa04310	Wnt signaling pathway	0.000197353	42
	hsa04110	Cell cycle	0.000194962	43
	hsa04926	Relaxin signaling pathway	0.00019335	44
	hsa00900	Terpenoid backbone biosynthesis	0.00018992	45
	hsa00350	Tyrosine metabolism	0.000188601	46
	hsa00051	Fructose and mannose metabolism	0.00018297	47
	hsa00982	Drug metabolism - cytochrome P450	0.000182832	48
	hsa04540	Gap junction	0.000179841	49
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.000177631	50
[23] Untitled Original SMILES: CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1 Prepared SMILES: CCCCCCCCc1ccc(cc1)CCC(CO)(CO)N	hsa04610	Complement and coagulation cascades	0.000614136	1
	hsa04510	Focal adhesion	0.000527209	2
	hsa00100	Steroid biosynthesis	0.000478465	3
	hsa03320	PPAR signaling pathway	0.000476535	4
	hsa04915	Estrogen signaling pathway	0.000448767	5
	hsa04151	PI3K-Akt signaling pathway	0.000443637	6
	hsa04974	Protein digestion and absorption	0.000441671	7
	hsa04978	Mineral absorption	0.00043793	8
	hsa04640	Hematopoietic cell lineage	0.000424073	9
	hsa04612	Antigen processing and presentation	0.000386672	10
	hsa04216	Ferroptosis	0.000343014	11
	hsa04115	p53 signaling pathway	0.000316841	12
	hsa04657	IL-17 signaling pathway	0.000312009	13
	hsa04924	Renin secretion	0.000297657	14
	hsa04010	MAPK signaling pathway	0.000285968	15
	hsa04062	Chemokine signaling pathway	0.000267217	16
	hsa04964	Proximal tubule bicarbonate reclamation	0.000260061	17
	hsa04066	HIF-1 signaling pathway	0.000257585	18
	hsa04670	Leukocyte transendothelial migration	0.000255835	19
	hsa04015	Rap1 signaling pathway	0.000253796	20
	hsa04520	Adherens junction	0.000253333	21
	hsa04068	FoxO signaling pathway	0.000253014	22
	hsa04218	Cellular senescence	0.000251707	23
	hsa00910	Nitrogen metabolism	0.000242979	24
	hsa04668	TNF signaling pathway	0.000241308	25
	hsa04672	Intestinal immune network for IgA production	0.000238016	26
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000237778	27
	hsa04923	Regulation of lipolysis in adipocytes	0.000234807	28
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000234545	29
	hsa04918	Thyroid hormone synthesis	0.000234133	30
	hsa04972	Pancreatic secretion	0.000233823	31
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000230766	32
	hsa00380	Tryptophan metabolism	0.000230049	33
	hsa00480	Glutathione metabolism	0.000226519	34
	hsa04913	Ovarian steroidogenesis	0.000221155	35
	hsa00010	Glycolysis / Gluconeogenesis	0.000218726	36
	hsa04970	Salivary secretion	0.00021775	37
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000217692	38
	hsa04350	TGF-beta signaling pathway	0.000216968	39
	hsa04210	Apoptosis	0.000215017	40
	hsa00340	Histidine metabolism	0.000211983	41
	hsa04979	Cholesterol metabolism	0.000211836	42
	hsa04971	Gastric acid secretion	0.000208536	43
	hsa00900	Terpenoid backbone biosynthesis	0.000207599	44
	hsa04926	Relaxin signaling pathway	0.000203033	45
	hsa04110	Cell cycle	0.000202356	46
	hsa00051	Fructose and mannose metabolism	0.000201267	47
	hsa04310	Wnt signaling pathway	0.000200291	48
	hsa04614	Renin-angiotensin system	0.000192229	49
	hsa04540	Gap junction	0.000187942	50
[24] Untitled Original SMILES: CC1=CC=C(NC(=O)C2(CC2)C2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC(=CC=C1)C(O)=O Prepared SMILES: O=C(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)Nc1ccc(c(n1)c1cccc(c1)C(=O)O)C	hsa04610	Complement and coagulation cascades	0.000609576	1
	hsa04510	Focal adhesion	0.000530273	2
	hsa03320	PPAR signaling pathway	0.000476213	3
	hsa04915	Estrogen signaling pathway	0.000448844	4
	hsa04151	PI3K-Akt signaling pathway	0.000444836	5
	hsa04974	Protein digestion and absorption	0.00044407	6
	hsa00100	Steroid biosynthesis	0.000434733	7
	hsa04978	Mineral absorption	0.000424631	8
	hsa04640	Hematopoietic cell lineage	0.000412437	9
	hsa04612	Antigen processing and presentation	0.000381196	10
	hsa04216	Ferroptosis	0.000355818	11
	hsa04115	p53 signaling pathway	0.000316974	12
	hsa04657	IL-17 signaling pathway	0.000302906	13
	hsa04924	Renin secretion	0.000302264	14
	hsa04010	MAPK signaling pathway	0.000290195	15
	hsa04670	Leukocyte transendothelial migration	0.000267202	16
	hsa04062	Chemokine signaling pathway	0.000265258	17
	hsa04015	Rap1 signaling pathway	0.000263322	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000263204	19
	hsa04066	HIF-1 signaling pathway	0.000259193	20
	hsa04218	Cellular senescence	0.000248869	21
	hsa04923	Regulation of lipolysis in adipocytes	0.000245838	22
	hsa04668	TNF signaling pathway	0.000245661	23
	hsa04068	FoxO signaling pathway	0.00024297	24
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000242729	25
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000242414	26
	hsa04918	Thyroid hormone synthesis	0.000240194	27
	hsa04520	Adherens junction	0.000237242	28
	hsa04972	Pancreatic secretion	0.000236089	29
	hsa00480	Glutathione metabolism	0.00023548	30
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000232554	31
	hsa00380	Tryptophan metabolism	0.000228685	32
	hsa00910	Nitrogen metabolism	0.00022853	33
	hsa00010	Glycolysis / Gluconeogenesis	0.000225434	34
	hsa04979	Cholesterol metabolism	0.000222382	35
	hsa04210	Apoptosis	0.000219019	36
	hsa00340	Histidine metabolism	0.000218961	37
	hsa04970	Salivary secretion	0.000214809	38
	hsa04350	TGF-beta signaling pathway	0.000213542	39
	hsa04913	Ovarian steroidogenesis	0.000209497	40
	hsa04971	Gastric acid secretion	0.000209357	41
	hsa04310	Wnt signaling pathway	0.000206059	42
	hsa04926	Relaxin signaling pathway	0.000205708	43
	hsa04110	Cell cycle	0.000204894	44
	hsa00051	Fructose and mannose metabolism	0.000200318	45
	hsa00350	Tyrosine metabolism	0.000194183	46
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000192905	47
	hsa00900	Terpenoid backbone biosynthesis	0.000192423	48
	hsa00982	Drug metabolism - cytochrome P450	0.000192275	49
	hsa04540	Gap junction	0.000192215	50
[25] Untitled Original SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(OC)C=C1)C1=NC=CC=N1 Prepared SMILES: CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C	hsa04610	Complement and coagulation cascades	0.000612038	1
	hsa04510	Focal adhesion	0.000520515	2
	hsa03320	PPAR signaling pathway	0.00047345	3
	hsa00100	Steroid biosynthesis	0.000470942	4
	hsa04915	Estrogen signaling pathway	0.000446764	5
	hsa04974	Protein digestion and absorption	0.00043097	6
	hsa04151	PI3K-Akt signaling pathway	0.000429874	7
	hsa04978	Mineral absorption	0.00042876	8
	hsa04640	Hematopoietic cell lineage	0.000412579	9
	hsa04612	Antigen processing and presentation	0.00036236	10
	hsa04216	Ferroptosis	0.000338146	11
	hsa04115	p53 signaling pathway	0.000317006	12
	hsa04924	Renin secretion	0.000297177	13
	hsa04657	IL-17 signaling pathway	0.000296976	14
	hsa04010	MAPK signaling pathway	0.000285658	15
	hsa04062	Chemokine signaling pathway	0.000266412	16
	hsa04015	Rap1 signaling pathway	0.000253022	17
	hsa04066	HIF-1 signaling pathway	0.00024893	18
	hsa04670	Leukocyte transendothelial migration	0.000248511	19
	hsa04218	Cellular senescence	0.000245917	20
	hsa00380	Tryptophan metabolism	0.000244944	21
	hsa04964	Proximal tubule bicarbonate reclamation	0.000244666	22
	hsa04068	FoxO signaling pathway	0.000241523	23
	hsa04520	Adherens junction	0.000238974	24
	hsa04918	Thyroid hormone synthesis	0.000234511	25
	hsa04668	TNF signaling pathway	0.000233889	26
	hsa00480	Glutathione metabolism	0.000231224	27
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000230676	28
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000229924	29
	hsa04972	Pancreatic secretion	0.000227688	30
	hsa04913	Ovarian steroidogenesis	0.000227295	31
	hsa04923	Regulation of lipolysis in adipocytes	0.000225885	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000224767	33
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000219385	34
	hsa04210	Apoptosis	0.000219152	35
	hsa00340	Histidine metabolism	0.000214896	36
	hsa04970	Salivary secretion	0.000213951	37
	hsa04979	Cholesterol metabolism	0.000213486	38
	hsa00910	Nitrogen metabolism	0.000208851	39
	hsa04350	TGF-beta signaling pathway	0.000207668	40
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000204383	41
	hsa04110	Cell cycle	0.000203671	42
	hsa00900	Terpenoid backbone biosynthesis	0.000203235	43
	hsa00051	Fructose and mannose metabolism	0.000202812	44
	hsa04926	Relaxin signaling pathway	0.000201596	45
	hsa04310	Wnt signaling pathway	0.000199449	46
	hsa04971	Gastric acid secretion	0.00019781	47
	hsa00350	Tyrosine metabolism	0.000186609	48
	hsa04540	Gap junction	0.000185662	49
	hsa04614	Renin-angiotensin system	0.000183616	50
[26] Untitled Original SMILES: OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2 Prepared SMILES: Oc1cccc2c1C(=O)c1c(C2)cccc1O	hsa04610	Complement and coagulation cascades	0.000639397	1
	hsa04510	Focal adhesion	0.000543436	2
	hsa03320	PPAR signaling pathway	0.000497409	3
	hsa04915	Estrogen signaling pathway	0.000463654	4
	hsa04151	PI3K-Akt signaling pathway	0.000461967	5
	hsa00100	Steroid biosynthesis	0.000457488	6
	hsa04974	Protein digestion and absorption	0.000448713	7
	hsa04640	Hematopoietic cell lineage	0.000430329	8
	hsa04978	Mineral absorption	0.000428892	9
	hsa04612	Antigen processing and presentation	0.000390371	10
	hsa04216	Ferroptosis	0.000364862	11
	hsa04115	p53 signaling pathway	0.000317958	12
	hsa04657	IL-17 signaling pathway	0.000313327	13
	hsa04924	Renin secretion	0.000311627	14
	hsa04010	MAPK signaling pathway	0.000290508	15
	hsa04066	HIF-1 signaling pathway	0.00027074	16
	hsa04670	Leukocyte transendothelial migration	0.000270652	17
	hsa04964	Proximal tubule bicarbonate reclamation	0.000266433	18
	hsa04015	Rap1 signaling pathway	0.000264107	19
	hsa04062	Chemokine signaling pathway	0.000260122	20
	hsa04218	Cellular senescence	0.000255897	21
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000252977	22
	hsa04068	FoxO signaling pathway	0.000252091	23
	hsa04918	Thyroid hormone synthesis	0.000249948	24
	hsa04668	TNF signaling pathway	0.000243257	25
	hsa04520	Adherens junction	0.000241364	26
	hsa04923	Regulation of lipolysis in adipocytes	0.000241341	27
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000239943	28
	hsa04972	Pancreatic secretion	0.000238075	29
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000235204	30
	hsa00010	Glycolysis / Gluconeogenesis	0.000233123	31
	hsa00051	Fructose and mannose metabolism	0.000231154	32
	hsa00480	Glutathione metabolism	0.000226454	33
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000222112	34
	hsa04970	Salivary secretion	0.000221374	35
	hsa04971	Gastric acid secretion	0.000220536	36
	hsa04210	Apoptosis	0.000218929	37
	hsa00380	Tryptophan metabolism	0.000218534	38
	hsa04979	Cholesterol metabolism	0.000218305	39
	hsa00900	Terpenoid backbone biosynthesis	0.000215279	40
	hsa04913	Ovarian steroidogenesis	0.000214762	41
	hsa04310	Wnt signaling pathway	0.000213564	42
	hsa04350	TGF-beta signaling pathway	0.000211306	43
	hsa00910	Nitrogen metabolism	0.000211268	44
	hsa04926	Relaxin signaling pathway	0.000210509	45
	hsa04540	Gap junction	0.000207272	46
	hsa00340	Histidine metabolism	0.000201563	47
	hsa04110	Cell cycle	0.000201423	48
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.000193915	49
	hsa00982	Drug metabolism - cytochrome P450	0.000193452	50
[27] Untitled Original SMILES: CNC(=O)C1=CC=C(C=C1F)N1C(=S)N(C(=O)C11CCC1)C1=CC(=C(N=C1)C#N)C(F)(F)F Prepared SMILES: CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C21CCC2)c1cnc(c(c1)C(F)(F)F)C#N	hsa04610	Complement and coagulation cascades	0.000588861	1
	hsa04510	Focal adhesion	0.00052184	2
	hsa03320	PPAR signaling pathway	0.000460159	3
	hsa04915	Estrogen signaling pathway	0.000434315	4
	hsa04151	PI3K-Akt signaling pathway	0.00043082	5
	hsa04974	Protein digestion and absorption	0.00043052	6
	hsa00100	Steroid biosynthesis	0.000421546	7
	hsa04978	Mineral absorption	0.000421513	8
	hsa04640	Hematopoietic cell lineage	0.000404694	9
	hsa04612	Antigen processing and presentation	0.000370949	10
	hsa04216	Ferroptosis	0.000342829	11
	hsa04115	p53 signaling pathway	0.000312669	12
	hsa04924	Renin secretion	0.000295256	13
	hsa04657	IL-17 signaling pathway	0.000290092	14
	hsa04010	MAPK signaling pathway	0.000282118	15
	hsa04062	Chemokine signaling pathway	0.00026056	16
	hsa04670	Leukocyte transendothelial migration	0.000257969	17
	hsa04964	Proximal tubule bicarbonate reclamation	0.000256536	18
	hsa04015	Rap1 signaling pathway	0.00025239	19
	hsa04066	HIF-1 signaling pathway	0.000248654	20
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000242667	21
	hsa04218	Cellular senescence	0.000241047	22
	hsa04923	Regulation of lipolysis in adipocytes	0.000238943	23
	hsa00480	Glutathione metabolism	0.000236866	24
	hsa04668	TNF signaling pathway	0.000234624	25
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000233824	26
	hsa04520	Adherens junction	0.000230696	27
	hsa04918	Thyroid hormone synthesis	0.000229784	28
	hsa04068	FoxO signaling pathway	0.000229564	29
	hsa04972	Pancreatic secretion	0.000227181	30
	hsa00380	Tryptophan metabolism	0.000225661	31
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000223237	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000219729	33
	hsa04210	Apoptosis	0.000218549	34
	hsa04979	Cholesterol metabolism	0.000217333	35
	hsa00340	Histidine metabolism	0.000216463	36
	hsa00910	Nitrogen metabolism	0.000213109	37
	hsa04970	Salivary secretion	0.000209744	38
	hsa04350	TGF-beta signaling pathway	0.000209286	39
	hsa04913	Ovarian steroidogenesis	0.000203238	40
	hsa04971	Gastric acid secretion	0.000199489	41
	hsa04926	Relaxin signaling pathway	0.000198113	42
	hsa04110	Cell cycle	0.000197071	43
	hsa04310	Wnt signaling pathway	0.000193294	44
	hsa00051	Fructose and mannose metabolism	0.00019266	45
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000191034	46
	hsa00900	Terpenoid backbone biosynthesis	0.000189973	47
	hsa00982	Drug metabolism - cytochrome P450	0.0001893	48
	hsa04540	Gap junction	0.000184915	49
	hsa00350	Tyrosine metabolism	0.000181456	50
[28] Untitled Original SMILES: COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC Prepared SMILES: COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)N(COP(=O)(O)O)C(=O)C(O3)(C)C)F)cc(c1OC)OC	hsa04610	Complement and coagulation cascades	0.000583848	1
	hsa04510	Focal adhesion	0.000506973	2
	hsa03320	PPAR signaling pathway	0.000452692	3
	hsa00100	Steroid biosynthesis	0.000436663	4
	hsa04915	Estrogen signaling pathway	0.000435461	5
	hsa04974	Protein digestion and absorption	0.000424757	6
	hsa04151	PI3K-Akt signaling pathway	0.000422816	7
	hsa04978	Mineral absorption	0.000410788	8
	hsa04640	Hematopoietic cell lineage	0.000398698	9
	hsa04612	Antigen processing and presentation	0.000360234	10
	hsa04216	Ferroptosis	0.000335758	11
	hsa04115	p53 signaling pathway	0.00030588	12
	hsa04657	IL-17 signaling pathway	0.000292113	13
	hsa04924	Renin secretion	0.000291337	14
	hsa04010	MAPK signaling pathway	0.0002828	15
	hsa04015	Rap1 signaling pathway	0.000256972	16
	hsa04062	Chemokine signaling pathway	0.000255571	17
	hsa04670	Leukocyte transendothelial migration	0.00025309	18
	hsa04964	Proximal tubule bicarbonate reclamation	0.000250047	19
	hsa04066	HIF-1 signaling pathway	0.000244326	20
	hsa04218	Cellular senescence	0.000242469	21
	hsa04668	TNF signaling pathway	0.000239719	22
	hsa04923	Regulation of lipolysis in adipocytes	0.000239694	23
	hsa04068	FoxO signaling pathway	0.000237332	24
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000236587	25
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000234259	26
	hsa04918	Thyroid hormone synthesis	0.000231619	27
	hsa00480	Glutathione metabolism	0.0002304	28
	hsa04979	Cholesterol metabolism	0.000227653	29
	hsa00380	Tryptophan metabolism	0.000227602	30
	hsa04520	Adherens junction	0.000225862	31
	hsa00910	Nitrogen metabolism	0.000223613	32
	hsa04972	Pancreatic secretion	0.000223606	33
	hsa00010	Glycolysis / Gluconeogenesis	0.000222521	34
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000221542	35
	hsa04913	Ovarian steroidogenesis	0.000214827	36
	hsa04210	Apoptosis	0.000212031	37
	hsa00340	Histidine metabolism	0.000208286	38
	hsa04970	Salivary secretion	0.000207611	39
	hsa04110	Cell cycle	0.000203934	40
	hsa04926	Relaxin signaling pathway	0.00020319	41
	hsa04672	Intestinal immune network for IgA production	0.000201486	42
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000201473	43
	hsa04971	Gastric acid secretion	0.000200932	44
	hsa04350	TGF-beta signaling pathway	0.000199471	45
	hsa04310	Wnt signaling pathway	0.000198949	46
	hsa00051	Fructose and mannose metabolism	0.000197297	47
	hsa04540	Gap junction	0.000186866	48
	hsa00350	Tyrosine metabolism	0.000185984	49
	hsa00900	Terpenoid backbone biosynthesis	0.00018548	50
[29] Untitled Original SMILES: [Zn++].CC([O-])=O.CC([O-])=O Prepared SMILES: [O-]C(=O)C	hsa04610	Complement and coagulation cascades	0.000617207	1
	hsa04510	Focal adhesion	0.000510236	2
	hsa03320	PPAR signaling pathway	0.00046396	3
	hsa04915	Estrogen signaling pathway	0.000438339	4
	hsa04151	PI3K-Akt signaling pathway	0.00043377	5
	hsa04978	Mineral absorption	0.000433161	6
	hsa04974	Protein digestion and absorption	0.000424426	7
	hsa04640	Hematopoietic cell lineage	0.000421067	8
	hsa00100	Steroid biosynthesis	0.000404708	9
	hsa04216	Ferroptosis	0.000364845	10
	hsa04612	Antigen processing and presentation	0.000359917	11
	hsa04657	IL-17 signaling pathway	0.00031056	12
	hsa04115	p53 signaling pathway	0.000300707	13
	hsa04924	Renin secretion	0.000286312	14
	hsa04010	MAPK signaling pathway	0.000278282	15
	hsa04015	Rap1 signaling pathway	0.000254005	16
	hsa04066	HIF-1 signaling pathway	0.000251037	17
	hsa04062	Chemokine signaling pathway	0.000249089	18
	hsa04068	FoxO signaling pathway	0.000246132	19
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000244741	20
	hsa04218	Cellular senescence	0.000242676	21
	hsa04964	Proximal tubule bicarbonate reclamation	0.000242264	22
	hsa04913	Ovarian steroidogenesis	0.00024173	23
	hsa00900	Terpenoid backbone biosynthesis	0.000240513	24
	hsa04670	Leukocyte transendothelial migration	0.000239807	25
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000237849	26
	hsa04668	TNF signaling pathway	0.000232056	27
	hsa00910	Nitrogen metabolism	0.000230372	28
	hsa04923	Regulation of lipolysis in adipocytes	0.000230072	29
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000229997	30
	hsa00010	Glycolysis / Gluconeogenesis	0.000226537	31
	hsa04918	Thyroid hormone synthesis	0.000226365	32
	hsa00340	Histidine metabolism	0.000224569	33
	hsa00380	Tryptophan metabolism	0.000222547	34
	hsa04972	Pancreatic secretion	0.000221769	35
	hsa04520	Adherens junction	0.000220782	36
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000217124	37
	hsa04658	Th1 and Th2 cell differentiation	0.000214163	38
	hsa00480	Glutathione metabolism	0.000212097	39
	hsa04970	Salivary secretion	0.000212008	40
	hsa04971	Gastric acid secretion	0.000207278	41
	hsa04210	Apoptosis	0.000206313	42
	hsa04310	Wnt signaling pathway	0.000202683	43
	hsa04614	Renin-angiotensin system	0.000198664	44
	hsa04540	Gap junction	0.000198478	45
	hsa04926	Relaxin signaling pathway	0.000192001	46
	hsa04979	Cholesterol metabolism	0.000191065	47
	hsa04350	TGF-beta signaling pathway	0.00019054	48
	hsa00051	Fructose and mannose metabolism	0.000188339	49
	hsa04110	Cell cycle	0.000186806	50
[30] Untitled Original SMILES: [Cl-].[Cl-].[Zn++] Prepared SMILES: [Cl-]	hsa04610	Complement and coagulation cascades	0.000554463	1
	hsa04510	Focal adhesion	0.000476166	2
	hsa00100	Steroid biosynthesis	0.000457965	3
	hsa04978	Mineral absorption	0.000402885	4
	hsa04151	PI3K-Akt signaling pathway	0.000401762	5
	hsa04915	Estrogen signaling pathway	0.000400651	6
	hsa03320	PPAR signaling pathway	0.00039435	7
	hsa04974	Protein digestion and absorption	0.000375467	8
	hsa04640	Hematopoietic cell lineage	0.000355739	9
	hsa04216	Ferroptosis	0.000329324	10
	hsa04612	Antigen processing and presentation	0.000323171	11
	hsa00340	Histidine metabolism	0.000313365	12
	hsa04115	p53 signaling pathway	0.000303757	13
	hsa04010	MAPK signaling pathway	0.000299323	14
	hsa04924	Renin secretion	0.000292606	15
	hsa04658	Th1 and Th2 cell differentiation	0.000281261	16
	hsa04657	IL-17 signaling pathway	0.000274994	17
	hsa00380	Tryptophan metabolism	0.000273157	18
	hsa04015	Rap1 signaling pathway	0.000267505	19
	hsa04913	Ovarian steroidogenesis	0.000265912	20
	hsa04218	Cellular senescence	0.000265491	21
	hsa04918	Thyroid hormone synthesis	0.000263518	22
	hsa00900	Terpenoid backbone biosynthesis	0.000259132	23
	hsa00480	Glutathione metabolism	0.000254969	24
	hsa04927	Cortisol synthesis and secretion	0.000249695	25
	hsa04062	Chemokine signaling pathway	0.000244657	26
	hsa04068	FoxO signaling pathway	0.000242573	27
	hsa04668	TNF signaling pathway	0.000240818	28
	hsa00010	Glycolysis / Gluconeogenesis	0.000237188	29
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000236199	30
	hsa04066	HIF-1 signaling pathway	0.000235879	31
	hsa04310	Wnt signaling pathway	0.000234062	32
	hsa04923	Regulation of lipolysis in adipocytes	0.000231809	33
	hsa00910	Nitrogen metabolism	0.000230491	34
	hsa04210	Apoptosis	0.000225679	35
	hsa00350	Tyrosine metabolism	0.000224582	36
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.000221225	37
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000219492	38
	hsa04970	Salivary secretion	0.000219435	39
	hsa00250	Alanine, aspartate and glutamate metabolism	0.000217258	40
	hsa04670	Leukocyte transendothelial migration	0.000216411	41
	hsa04972	Pancreatic secretion	0.000214793	42
	hsa00330	Arginine and proline metabolism	0.000214552	43
	hsa01040	Biosynthesis of unsaturated fatty acids	0.00021454	44
	hsa04964	Proximal tubule bicarbonate reclamation	0.000210922	45
	hsa04110	Cell cycle	0.000206173	46
	hsa04971	Gastric acid secretion	0.000200439	47
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000194079	48
	hsa04540	Gap junction	0.000193412	49
	hsa00260	Glycine, serine and threonine metabolism	0.000193353	50
[31] Untitled Original SMILES: [Zn++].[O-]S([O-])(=O)=O Prepared SMILES: [O-]S(=O)(=O)[O-]	hsa04610	Complement and coagulation cascades	0.000436205	1
	hsa00920	Sulfur metabolism	0.000419651	2
	hsa04510	Focal adhesion	0.000406781	3
	hsa04974	Protein digestion and absorption	0.000346647	4
	hsa00100	Steroid biosynthesis	0.000335709	5
	hsa03320	PPAR signaling pathway	0.000333935	6
	hsa04915	Estrogen signaling pathway	0.000322633	7
	hsa04151	PI3K-Akt signaling pathway	0.000318165	8
	hsa04978	Mineral absorption	0.000317149	9
	hsa04640	Hematopoietic cell lineage	0.000307752	10
	hsa04612	Antigen processing and presentation	0.000278477	11
	hsa04216	Ferroptosis	0.000260952	12
	hsa04115	p53 signaling pathway	0.000237342	13
	hsa04924	Renin secretion	0.000235626	14
	hsa00910	Nitrogen metabolism	0.000234481	15
	hsa04923	Regulation of lipolysis in adipocytes	0.000219711	16
	hsa04010	MAPK signaling pathway	0.000219444	17
	hsa04657	IL-17 signaling pathway	0.00021095	18
	hsa04668	TNF signaling pathway	0.000192389	19
	hsa04964	Proximal tubule bicarbonate reclamation	0.000190419	20
	hsa04062	Chemokine signaling pathway	0.000189911	21
	hsa04672	Intestinal immune network for IgA production	0.000189368	22
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000187655	23
	hsa04015	Rap1 signaling pathway	0.000187365	24
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000185791	25
	hsa00480	Glutathione metabolism	0.000185777	26
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000183699	27
	hsa04068	FoxO signaling pathway	0.000183216	28
	hsa04218	Cellular senescence	0.000180653	29
	hsa04066	HIF-1 signaling pathway	0.000179763	30
	hsa00900	Terpenoid backbone biosynthesis	0.000178362	31
	hsa00380	Tryptophan metabolism	0.000178068	32
	hsa04918	Thyroid hormone synthesis	0.000174787	33
	hsa04670	Leukocyte transendothelial migration	0.000172682	34
	hsa04972	Pancreatic secretion	0.000168501	35
	hsa04913	Ovarian steroidogenesis	0.00016756	36
	hsa04620	Toll-like receptor signaling pathway	0.000166903	37
	hsa04970	Salivary secretion	0.000166758	38
	hsa04210	Apoptosis	0.000159222	39
	hsa00010	Glycolysis / Gluconeogenesis	0.000157255	40
	hsa04611	Platelet activation	0.000156611	41
	hsa04110	Cell cycle	0.000156171	42
	hsa04520	Adherens junction	0.000154613	43
	hsa04926	Relaxin signaling pathway	0.00015211	44
	hsa04971	Gastric acid secretion	0.000151641	45
	hsa01040	Biosynthesis of unsaturated fatty acids	0.000149832	46
	hsa04979	Cholesterol metabolism	0.000147958	47
	hsa04064	NF-kappa B signaling pathway	0.000146896	48
	hsa04928	Parathyroid hormone synthesis, secretion and action	0.000146139	49
	hsa04310	Wnt signaling pathway	0.000142128	50
[32] Untitled Original SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C Prepared SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)COP(=O)(O)O)C)C)C	hsa04610	Complement and coagulation cascades	0.000581247	1
	hsa04510	Focal adhesion	0.000502033	2
	hsa03320	PPAR signaling pathway	0.000445737	3
	hsa00100	Steroid biosynthesis	0.000442872	4
	hsa04915	Estrogen signaling pathway	0.000430775	5
	hsa04974	Protein digestion and absorption	0.000426235	6
	hsa04151	PI3K-Akt signaling pathway	0.000424909	7
	hsa04978	Mineral absorption	0.000421958	8
	hsa04640	Hematopoietic cell lineage	0.000399937	9
	hsa04612	Antigen processing and presentation	0.000370514	10
	hsa04216	Ferroptosis	0.000341399	11
	hsa04657	IL-17 signaling pathway	0.000303167	12
	hsa04115	p53 signaling pathway	0.000301425	13
	hsa04924	Renin secretion	0.000285698	14
	hsa04010	MAPK signaling pathway	0.000279049	15
	hsa04964	Proximal tubule bicarbonate reclamation	0.000253385	16
	hsa04062	Chemokine signaling pathway	0.000252827	17
	hsa00910	Nitrogen metabolism	0.000251641	18
	hsa04923	Regulation of lipolysis in adipocytes	0.000247311	19
	hsa04015	Rap1 signaling pathway	0.000246837	20
	hsa04066	HIF-1 signaling pathway	0.000246378	21
	hsa04218	Cellular senescence	0.000246167	22
	hsa04670	Leukocyte transendothelial migration	0.000241803	23
	hsa04668	TNF signaling pathway	0.00024166	24
	hsa04068	FoxO signaling pathway	0.000241129	25
	hsa00250	Alanine, aspartate and glutamate metabolism	0.00023841	26
	hsa04520	Adherens junction	0.000237261	27
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000232754	28
	hsa04960	Aldosterone-regulated sodium reabsorption	0.00023231	29
	hsa04913	Ovarian steroidogenesis	0.000230676	30
	hsa04918	Thyroid hormone synthesis	0.00022829	31
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.000227314	32
	hsa04672	Intestinal immune network for IgA production	0.000225208	33
	hsa00480	Glutathione metabolism	0.000221768	34
	hsa04972	Pancreatic secretion	0.000220283	35
	hsa00380	Tryptophan metabolism	0.000215439	36
	hsa04970	Salivary secretion	0.000213325	37
	hsa04210	Apoptosis	0.000208919	38
	hsa04926	Relaxin signaling pathway	0.000206633	39
	hsa00010	Glycolysis / Gluconeogenesis	0.000206272	40
	hsa04979	Cholesterol metabolism	0.000206052	41
	hsa04310	Wnt signaling pathway	0.000203793	42
	hsa04614	Renin-angiotensin system	0.000202066	43
	hsa00900	Terpenoid backbone biosynthesis	0.000200357	44
	hsa00340	Histidine metabolism	0.00020032	45
	hsa04971	Gastric acid secretion	0.000199683	46
	hsa04350	TGF-beta signaling pathway	0.000197971	47
	hsa00350	Tyrosine metabolism	0.000196257	48
	hsa04110	Cell cycle	0.000193016	49
	hsa04540	Gap junction	0.000188779	50
[33] Untitled Original SMILES: NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1 Prepared SMILES: C=CC(=O)N1CCC(CC1)[C@@H]1CCNc2n1nc(c2C(=O)N)c1ccc(cc1)Oc1ccccc1	hsa04610	Complement and coagulation cascades	0.000599769	1
	hsa04510	Focal adhesion	0.000525664	2
	hsa03320	PPAR signaling pathway	0.00047417	3
	hsa04915	Estrogen signaling pathway	0.000445578	4
	hsa00100	Steroid biosynthesis	0.000440646	5
	hsa04151	PI3K-Akt signaling pathway	0.000439027	6
	hsa04974	Protein digestion and absorption	0.000436312	7
	hsa04978	Mineral absorption	0.00042384	8
	hsa04640	Hematopoietic cell lineage	0.000414663	9
	hsa04612	Antigen processing and presentation	0.000378418	10
	hsa04216	Ferroptosis	0.000347628	11
	hsa04115	p53 signaling pathway	0.000318377	12
	hsa04924	Renin secretion	0.000303611	13
	hsa04657	IL-17 signaling pathway	0.000302977	14
	hsa04010	MAPK signaling pathway	0.000289043	15
	hsa04062	Chemokine signaling pathway	0.00026715	16
	hsa04015	Rap1 signaling pathway	0.000259641	17
	hsa04964	Proximal tubule bicarbonate reclamation	0.000257005	18
	hsa04066	HIF-1 signaling pathway	0.000256948	19
	hsa04670	Leukocyte transendothelial migration	0.000255577	20
	hsa04218	Cellular senescence	0.00024682	21
	hsa04068	FoxO signaling pathway	0.000245951	22
	hsa04668	TNF signaling pathway	0.000245413	23
	hsa00480	Glutathione metabolism	0.000241758	24
	hsa04923	Regulation of lipolysis in adipocytes	0.000241027	25
	hsa00980	Metabolism of xenobiotics by cytochrome P450	0.00024014	26
	hsa04520	Adherens junction	0.000240091	27
	hsa00380	Tryptophan metabolism	0.000239885	28
	hsa04961	Endocrine and other factor-regulated calcium reabsorption	0.000239489	29
	hsa04918	Thyroid hormone synthesis	0.000239155	30
	hsa04972	Pancreatic secretion	0.000232751	31
	hsa04960	Aldosterone-regulated sodium reabsorption	0.000232167	32
	hsa00010	Glycolysis / Gluconeogenesis	0.000227493	33
	hsa04979	Cholesterol metabolism	0.000223681	34
	hsa04210	Apoptosis	0.000222115	35
	hsa00051	Fructose and mannose metabolism	0.000214498	36
	hsa00340	Histidine metabolism	0.000213878	37
	hsa04970	Salivary secretion	0.000213459	38
	hsa04913	Ovarian steroidogenesis	0.000212889	39
	hsa04350	TGF-beta signaling pathway	0.000210861	40
	hsa00910	Nitrogen metabolism	0.000209438	41
	hsa04310	Wnt signaling pathway	0.000207756	42
	hsa04971	Gastric acid secretion	0.000207483	43
	hsa04110	Cell cycle	0.000205483	44
	hsa04926	Relaxin signaling pathway	0.000205402	45
	hsa04672	Intestinal immune network for IgA production	0.000193139	46
	hsa00350	Tyrosine metabolism	0.000192141	47
	hsa00982	Drug metabolism - cytochrome P450	0.000191263	48
	hsa04540	Gap junction	0.00019024	49
	hsa04550	Signaling pathways regulating pluripotency of stem cells	0.000184769	50

Job Information

Job ID	Submitted date	Prediction type	Method	Network	Molecular fingerprint	Other parameter(s)	Score matrix
5784	2023-04-23 20:14:45	Pathways	DPNetInfer	Drug-pathway association network for pan-cancer (version 2020)	MACCS	α = 0.1, β = 0.1, γ = -0.9, k = 2, Top 50	Download

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Job Information