smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC/C(=N\[O-])c1cc(C)ccc1O	5417176	343002050	/nfs/dbraw/zinc/00/20/50/343002050.db2.gz	BIOLBRYOYWETIV-ZRDIBKRKSA-N	-1	3	193.246	2.679	50	30		AFEAHM
C/C(=N/[O-])c1ccc(Cl)cc1	12341204	166052785	/nfs/dbraw/zinc/05/27/85/166052785.db2.gz	KAXTWDXRCMICEQ-POHAHGRESA-N	-1	3	169.611	2.538	50	30		AFEAHM
C/C(=N\[O-])c1ccc(Cl)cc1	100054953	166052947	/nfs/dbraw/zinc/05/29/47/166052947.db2.gz	KAXTWDXRCMICEQ-UXBLZVDNSA-N	-1	3	169.611	2.538	50	30	in-vitro	AFEAHM
C/C(=N\[O-])c1cccc(Cl)c1	38324931	166052975	/nfs/dbraw/zinc/05/29/75/166052975.db2.gz	REDNYMGXSZQBOU-UXBLZVDNSA-N	-1	3	169.611	2.538	50	30		AFEAHM
C/C(=N\[O-])c1ccccc1Cl	17146598	166053791	/nfs/dbraw/zinc/05/37/91/166053791.db2.gz	MBKGQYQOTXYSRQ-UXBLZVDNSA-N	-1	3	169.611	2.538	50	30		AFEAHM
C/C(=N\[O-])c1cc2ccccc2o1	166812	166054885	/nfs/dbraw/zinc/05/48/85/166054885.db2.gz	ODADWVAESHXVQX-YRNVUSSQSA-N	-1	3	175.187	2.631	50	30	in-vitro	AFEAHM
C/C(=N\[O-])c1oc2ccccc2c1C	32627629	166057128	/nfs/dbraw/zinc/05/71/28/166057128.db2.gz	LYXPVBXCEATBBO-XYOKQWHBSA-N	-1	3	189.214	2.939	50	30	in-vitro	AFEAHM
C=CCc1cc(Cl)ccc1[O-]	1576884	166206699	/nfs/dbraw/zinc/20/66/99/166206699.db2.gz	NQZKLVHWFYHXGH-UHFFFAOYSA-N	-1	3	168.623	2.774	50	30	in-vitro	AFEAHM
CC(C)(C)/C(=N/[O-])c1cccs1	109908	166342969	/nfs/dbraw/zinc/34/29/69/166342969.db2.gz	BREHMDQCJJBCOC-CSKARUKUSA-N	-1	3	183.276	2.973	50	30		AFEAHM
CC(C)(C)c1cc(C#N)ccc1[O-]	71452291	166384855	/nfs/dbraw/zinc/38/48/55/166384855.db2.gz	WOQNZPYFQSOAJS-UHFFFAOYSA-N	-1	3	175.231	2.561	50	30	in-vitro	AFEAHM
CC(C)(C)c1cccc(C#N)c1[O-]	95713733	166387746	/nfs/dbraw/zinc/38/77/46/166387746.db2.gz	ZKBIUKNNKXWRNQ-UHFFFAOYSA-N	-1	3	175.231	2.561	50	30		AFEAHM
CCCCOc1ccc(/C=N/[O-])cc1	11757554	166910308	/nfs/dbraw/zinc/91/03/08/166910308.db2.gz	FGQNHITXRKKVHZ-FMIVXFBMSA-N	-1	3	193.246	2.674	50	30		AFEAHM
CCCOc1ccc(/C(C)=N\[O-])cc1	85205429	167019220	/nfs/dbraw/zinc/01/92/20/167019220.db2.gz	YKWQJIJVMOLTFK-XFXZXTDPSA-N	-1	3	193.246	2.674	50	30		AFEAHM
N#Cc1cc([O-])cc(-c2ccccc2)c1	65341265	169117866	/nfs/dbraw/zinc/11/78/66/169117866.db2.gz	XBLWYBDRUBPMAI-UHFFFAOYSA-N	-1	3	195.221	2.931	50	30	in-vitro	AFEAHM
N#Cc1ccc(-c2ccccc2[O-])cc1	16946679	169119532	/nfs/dbraw/zinc/11/95/32/169119532.db2.gz	QNZKGZMRMGIXKO-UHFFFAOYSA-N	-1	3	195.221	2.931	50	30	in-vitro	AFEAHM
N#Cc1ccccc1-c1ccc([O-])cc1	13840580	169125374	/nfs/dbraw/zinc/12/53/74/169125374.db2.gz	HBPAPDGVCPVONJ-UHFFFAOYSA-N	-1	3	195.221	2.931	50	30		AFEAHM
[O-]/N=C1/c2ccccc2C=C[C@@H]2C[C@@H]12	104928223	169313534	/nfs/dbraw/zinc/31/35/34/169313534.db2.gz	JUSPGVQXHBEXFV-UOARKACSSA-N	-1	3	185.226	2.528	50	30		AFEAHM
[O-]/N=C1/c2ccccc2C=C[C@@H]2C[C@H]12	104928214	169313569	/nfs/dbraw/zinc/31/35/69/169313569.db2.gz	JUSPGVQXHBEXFV-HKBRYTGKSA-N	-1	3	185.226	2.528	50	30		AFEAHM
[O-]/N=C1/c2ccccc2C=C[C@H]2C[C@@H]12	43761968	169314021	/nfs/dbraw/zinc/31/40/21/169314021.db2.gz	JUSPGVQXHBEXFV-JQGLEWAKSA-N	-1	3	185.226	2.528	50	30		AFEAHM
[O-]/N=C1/CCCSc2ccccc21	100302388	169314233	/nfs/dbraw/zinc/31/42/33/169314233.db2.gz	VFJJDUKSHZJVKP-LUAWRHEFSA-N	-1	3	193.271	2.751	50	30		AFEAHM
[O-]/N=C1/CCc2cccc3cccc1c23	100707538	169314363	/nfs/dbraw/zinc/31/43/63/169314363.db2.gz	SISYPSBCTFXOQQ-OWBHPGMISA-N	-1	3	197.237	2.964	50	30		AFEAHM
[O-]/N=C/c1ccc2ccccc2c1	18276920	169314414	/nfs/dbraw/zinc/31/44/14/169314414.db2.gz	VJSUSMMBIMGSHW-XYOKQWHBSA-N	-1	3	171.199	2.648	50	30	in-vitro	AFEAHM
[O-]/N=C/c1ccc(-c2ccccc2)o1	5003588	169314566	/nfs/dbraw/zinc/31/45/66/169314566.db2.gz	GLCZLSZSLPOQPJ-XYOKQWHBSA-N	-1	3	187.198	2.755	50	30		AFEAHM
[O-]/N=C1/c2ccccc2C=C[C@H]2C[C@H]12	104928220	169314587	/nfs/dbraw/zinc/31/45/87/169314587.db2.gz	JUSPGVQXHBEXFV-CHDCXINASA-N	-1	3	185.226	2.528	50	30		AFEAHM
[O-]/N=C1\CCCCc2ccccc21	101852903	169315133	/nfs/dbraw/zinc/31/51/33/169315133.db2.gz	ADICYZCHPFSRFC-VAWYXSNFSA-N	-1	3	175.231	2.591	50	30		AFEAHM
[O-]/N=C1\CCCSc2ccccc21	4502442	169315458	/nfs/dbraw/zinc/31/54/58/169315458.db2.gz	VFJJDUKSHZJVKP-PKNBQFBNSA-N	-1	3	193.271	2.751	50	30		AFEAHM
[O-]/N=C1\CCCc2ccc(Cl)cc21	13138503	169315486	/nfs/dbraw/zinc/31/54/86/169315486.db2.gz	KNWZLQDFUWEVLX-ZRDIBKRKSA-N	-1	3	195.649	2.855	50	30		AFEAHM
N#CC=C([O-])c1ccc(F)c(Cl)c1	2579784	171008066	/nfs/dbraw/zinc/00/80/66/171008066.db2.gz	FGUGPOXBIHLBOM-UHFFFAOYSA-N	-1	3	197.596	2.575	50	30		AFEAHM
N#CC=C([O-])c1cccc2ccccc12	2579804	171008306	/nfs/dbraw/zinc/00/83/06/171008306.db2.gz	MBLQCEBCGPRVBB-UHFFFAOYSA-N	-1	3	195.221	2.936	50	30		AFEAHM
O=C1C=C([O-])C[C@H](c2cccs2)C1	3899465	171010916	/nfs/dbraw/zinc/01/09/16/171010916.db2.gz	FLXYAARDDKWMSF-SSDOTTSWSA-N	-1	3	194.255	2.637	50	30		AFEAHM
O=C1C=C([O-])C[C@@H](c2cccs2)C1	3899465	171010918	/nfs/dbraw/zinc/01/09/18/171010918.db2.gz	FLXYAARDDKWMSF-SSDOTTSWSA-N	-1	3	194.255	2.637	50	30		AFEAHM
CCCCCCCCCC(=O)N[O-]	8237849	171021169	/nfs/dbraw/zinc/02/11/69/171021169.db2.gz	QZXOLBPUAUOQFB-UHFFFAOYSA-N	-1	3	187.283	2.633	50	30	in-man	AFEAHM
CC(=O)/C=C/c1cc(Cl)ccc1[O-]	16954451	171031533	/nfs/dbraw/zinc/03/15/33/171031533.db2.gz	JJJFJYKYPLNQEB-NSCUHMNNSA-N	-1	3	196.633	2.648	50	30		AFEAHM
O=C1C=C([O-])C[C@@H](c2cccs2)C1	95093690	171136204	/nfs/dbraw/zinc/13/62/04/171136204.db2.gz	FLXYAARDDKWMSF-ZETCQYMHSA-N	-1	3	194.255	2.637	50	30		AFEAHM
O=C1C=C([O-])C[C@H](c2cccs2)C1	95093690	171136205	/nfs/dbraw/zinc/13/62/05/171136205.db2.gz	FLXYAARDDKWMSF-ZETCQYMHSA-N	-1	3	194.255	2.637	50	30		AFEAHM
O=CC=C([O-])c1ccc(Cl)cc1	100471828	171144948	/nfs/dbraw/zinc/14/49/48/171144948.db2.gz	HUSXKTNWVOVXOI-AATRIKPKSA-N	-1	3	182.606	2.594	50	30		AFEAHM
O=C(C=C[O-])c1ccc(Cl)cc1	100471828	171144950	/nfs/dbraw/zinc/14/49/50/171144950.db2.gz	HUSXKTNWVOVXOI-AATRIKPKSA-N	-1	3	182.606	2.594	50	30		AFEAHM
CCC/N=C(/C)c1ccccc1[O-]	17039953	171211212	/nfs/dbraw/zinc/21/12/12/171211212.db2.gz	YVFXJXHNKBAXQW-XFXZXTDPSA-N	-1	3	177.247	2.611	50	30		AFEAHM
C=CCCCCCCCCC(=O)N[O-]	3985292	171220805	/nfs/dbraw/zinc/22/08/05/171220805.db2.gz	ZUEKXFUSXSASAS-UHFFFAOYSA-N	-1	3	199.294	2.799	50	30	biogenic	AFEAHM
Cc1cccc(C)c1[N-]C(=S)C#N	398675	342937772	/nfs/dbraw/zinc/93/77/72/342937772.db2.gz	FVIWBDPRBBNAJR-UHFFFAOYSA-N	-1	3	190.271	2.566	50	30		AFEAHM
Cc1cccc([N-]C(=S)C#N)c1C	398676	342937858	/nfs/dbraw/zinc/93/78/58/342937858.db2.gz	SCZTXWNFTJWCSA-UHFFFAOYSA-N	-1	3	190.271	2.566	50	30		AFEAHM
N#Cc1cccc(-c2cccc([O-])c2)c1	731161	342941256	/nfs/dbraw/zinc/94/12/56/342941256.db2.gz	IYDCWWPOHIRIQG-UHFFFAOYSA-N	-1	3	195.221	2.931	50	30		AFEAHM
Cc1ccc([N-]C(=S)C#N)c(C)c1	6486852	343014524	/nfs/dbraw/zinc/01/45/24/343014524.db2.gz	VXJOTHCLHPEXMQ-UHFFFAOYSA-N	-1	3	190.271	2.566	50	30		AFEAHM
CC[C@H](C)/N=C/c1ccccc1[O-]	18043879	343047705	/nfs/dbraw/zinc/04/77/05/343047705.db2.gz	CNLBASWVRWLFCV-KWINOFQJSA-N	-1	3	177.247	2.610	50	30		AFEAHM
CCCCC[C@H]1CC(=O)C=C([O-])C1	34611727	343123558	/nfs/dbraw/zinc/12/35/58/343123558.db2.gz	CBHXMWWKQZREOA-VIFPVBQESA-N	-1	3	182.263	2.988	50	30		AFEAHM
CCCCC[C@@H]1CC(=O)C=C([O-])C1	34611727	343123560	/nfs/dbraw/zinc/12/35/60/343123560.db2.gz	CBHXMWWKQZREOA-VIFPVBQESA-N	-1	3	182.263	2.988	50	30		AFEAHM
CCC(C#N)=C([O-])c1sccc1C	36915929	343154288	/nfs/dbraw/zinc/15/42/88/343154288.db2.gz	OPRYCDTXDZOLAL-MRVPVSSYSA-N	-1	3	193.271	2.789	50	30		AFEAHM
CCCCC[C@@H]1CC(=O)C=C([O-])C1	100042186	343709472	/nfs/dbraw/zinc/70/94/72/343709472.db2.gz	CBHXMWWKQZREOA-SECBINFHSA-N	-1	3	182.263	2.988	50	30		AFEAHM
CCCCC[C@H]1CC(=O)C=C([O-])C1	100042186	343709475	/nfs/dbraw/zinc/70/94/75/343709475.db2.gz	CBHXMWWKQZREOA-SECBINFHSA-N	-1	3	182.263	2.988	50	30		AFEAHM
CC1(C)C(/C=N/[O-])=Nc2ccccc21	103744031	343728037	/nfs/dbraw/zinc/72/80/37/343728037.db2.gz	WUUPFUBUULEJMQ-KPKJPENVSA-N	-1	3	188.230	2.510	50	30		AFEAHM
CC(C)(C)Oc1cccc(/C=N/[O-])c1	149231405	344063503	/nfs/dbraw/zinc/06/35/03/344063503.db2.gz	XMTBLRYOFUXXPY-XYOKQWHBSA-N	-1	3	193.246	2.672	50	30		AFEAHM
CC(=N[O-])c1cccc(Cl)c1	252370118	344894540	/nfs/dbraw/zinc/89/45/40/344894540.db2.gz	REDNYMGXSZQBOU-UHFFFAOYSA-N	-1	3	169.611	2.538	50	30		AFEAHM
[O-]N=C1c2ccccc2-c2ccccc21	49755	351267857	/nfs/dbraw/zinc/26/78/57/351267857.db2.gz	CRNNFEKVPRFZKJ-UHFFFAOYSA-N	-1	3	195.221	2.894	50	30	in-vitro	AFEAHM
[O-]c1ccc(/N=C/c2cccnc2)cc1	45935	351268084	/nfs/dbraw/zinc/26/80/84/351268084.db2.gz	AJLFEWZCUAQSFP-NTEUORMPSA-N	-1	3	198.225	2.538	50	30		AFEAHM
[O-]c1ccccc1/N=C/c1cccnc1	96064	351269657	/nfs/dbraw/zinc/26/96/57/351269657.db2.gz	PGNIDFJAISFYHG-NTEUORMPSA-N	-1	3	198.225	2.538	50	30		AFEAHM
N#CC=C([O-])c1ccc2ccccc2c1	1700218	351295955	/nfs/dbraw/zinc/29/59/55/351295955.db2.gz	GTEKTBPHQPYBPS-UHFFFAOYSA-N	-1	3	195.221	2.936	50	30		AFEAHM
[O-]c1ccc(/N=C/c2ccccn2)cc1	12408701	351365126	/nfs/dbraw/zinc/36/51/26/351365126.db2.gz	PSDWBAGYSGABTO-NTEUORMPSA-N	-1	3	198.225	2.538	50	30		AFEAHM
CC[C@@H](C)/N=C/c1ccccc1[O-]	17146978	351382396	/nfs/dbraw/zinc/38/23/96/351382396.db2.gz	CNLBASWVRWLFCV-YXYQAXARSA-N	-1	3	177.247	2.610	50	30		AFEAHM
[O-]c1ccccc1/C=N/c1ccccn1	18059361	351383684	/nfs/dbraw/zinc/38/36/84/351383684.db2.gz	DYOIUODXXXAPDU-NTEUORMPSA-N	-1	3	198.225	2.538	50	30		AFEAHM
CCC(C#N)=C([O-])c1sccc1C	36915928	351461506	/nfs/dbraw/zinc/46/15/06/351461506.db2.gz	OPRYCDTXDZOLAL-QMMMGPOBSA-N	-1	3	193.271	2.789	50	30		AFEAHM
[O-]c1ccccc1/C=N/C1CCCC1	51315031	351556881	/nfs/dbraw/zinc/55/68/81/351556881.db2.gz	DGWQRKLVVLASKY-UKTHLTGXSA-N	-1	3	189.258	2.754	50	30		AFEAHM
[O-]c1ccc(/C=N/c2ccccn2)cc1	100005173	351686371	/nfs/dbraw/zinc/68/63/71/351686371.db2.gz	KZYKNPLZPSHIHM-NTEUORMPSA-N	-1	3	198.225	2.538	50	30		AFEAHM
CC(C)/C(=N\[O-])c1ccccc1	101922439	351706350	/nfs/dbraw/zinc/70/63/50/351706350.db2.gz	XGGRPWHGTGIDPM-ZHACJKMWSA-N	-1	3	163.220	2.521	50	30		AFEAHM
CCOc1ccc(/C(CC)=N/[O-])cc1	100011037	409441063	/nfs/dbraw/zinc/44/10/63/409441063.db2.gz	QTKPGQSCJWTLEU-VAWYXSNFSA-N	-1	3	193.246	2.674	50	30		AFEAHM
[O-]c1ccccc1C=Nc1ccccn1	254790483	487133582	/nfs/dbraw/zinc/13/35/82/487133582.db2.gz	DYOIUODXXXAPDU-UHFFFAOYSA-N	-1	3	198.225	2.538	50	30		AFEAHM