smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O	ZINC000005140739	204113292	/nfs/dbraw/zinc/11/32/92/204113292.db2.gz	AHTUOFVSFITANV-UHFFFAOYSA-N	1	0	377.469	4.527	1	10		GJCFRO
Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(F)cc2)n1-c1cccc(C)c1	ZINC000036471726	205018296	/nfs/dbraw/zinc/01/82/96/205018296.db2.gz	PSLILFTYKWTUAD-UHFFFAOYSA-N	1	0	377.507	4.648	1	10		GJCFRO
Nc1ccc(C2=[NH+]N[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1	ZINC000073240397	222268863	/nfs/dbraw/zinc/26/88/63/222268863.db2.gz	BAAIPVMZKKJOQM-HSZRJFAPSA-N	1	0	397.457	4.699	1	10		GJCFRO
Oc1ccc(-c2ccc3c(c2)OCO3)cc1C[NH2+]C12CC3CC(CC(C3)C1)C2	ZINC000014984114	210141203	/nfs/dbraw/zinc/14/12/03/210141203.db2.gz	KBRABGUMXFTYRG-UHFFFAOYSA-N	1	0	377.484	4.846	1	10		GJCFRO
COc1cccc2c1c(O)cc(C)c2-c1c(O)cc(O)c2c1C[C@@H](C)[NH2+][C@@H]2C	ZINC000095486195	291142044	/nfs/dbraw/zinc/14/20/44/291142044.db2.gz	FOCDXOFHJIRQRW-CHWSQXEVSA-N	1	0	379.456	4.536	1	10	biogenic,in-vitro	GJCFRO
COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)[NH2+][C@H](C)C4)c(O)cc(OC)c12	ZINC000095486317	291142047	/nfs/dbraw/zinc/14/20/47/291142047.db2.gz	YLKXTMUWAMSTTA-CHWSQXEVSA-N	1	0	379.456	4.530	1	10	biogenic,in-vitro	GJCFRO
c1csc(C[NH+]2CCN(c3ccc(-c4nc5ccccc5o4)cc3)CC2)c1	ZINC000095586099	136182377	/nfs/dbraw/zinc/18/23/77/136182377.db2.gz	LBIAJGFUKTWUOU-UHFFFAOYSA-N	1	0	375.497	4.879	1	10		GJCFRO
Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1C	ZINC000036471727	205017739	/nfs/dbraw/zinc/01/77/39/205017739.db2.gz	NAVRSZCBODQZNP-UHFFFAOYSA-N	1	0	377.507	4.648	1	10		GJCFRO
Oc1cc2c(cc1O)[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[NH2+]CC2	ZINC000011422320	204345550	/nfs/dbraw/zinc/34/55/50/204345550.db2.gz	OXDZNWCUNBBTAP-CQSZACIVSA-N	1	0	391.311	4.565	1	10		GJCFRO
COc1cc2nc3c(cc2c(C[NH+]2CCCC2)c1O)CSc1ccc(F)cc1-3	ZINC000043078613	205082514	/nfs/dbraw/zinc/08/25/14/205082514.db2.gz	SWFCHYAKDPNNNU-UHFFFAOYSA-N	1	0	396.487	4.957	1	10		GJCFRO
COc1cc(C)cc2c1c(O)cc(C)c2-c1c(O)cc(O)c2c1C[C@@H](C)[NH2+][C@@H]2C	ZINC000095486143	291141589	/nfs/dbraw/zinc/14/15/89/291141589.db2.gz	QWEIHUARSAMIEW-ZIAGYGMSSA-N	1	0	393.483	4.844	1	10	biogenic,in-vitro	GJCFRO
CCCC[N@@H+]1CCc2c3ccc4cc(O)c(OC)cc4c3c(OC)c(O)c2C1	ZINC000039097853	205040852	/nfs/dbraw/zinc/04/08/52/205040852.db2.gz	XLVUNDMFFLQJMP-UHFFFAOYSA-N	1	0	381.472	4.580	1	10	in-vivo	GJCFRO
Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1	ZINC000036472078	205017520	/nfs/dbraw/zinc/01/75/20/205017520.db2.gz	MZKAJYIDFRLFQT-UHFFFAOYSA-N	1	0	399.460	4.617	1	10		GJCFRO
CC(=O)OC1CC[NH+]([C@H](c2ccc(C)cc2)c2c(O)ccc3ccccc32)CC1	ZINC000072180502	211082287	/nfs/dbraw/zinc/08/22/87/211082287.db2.gz	IVOHJWONGBYPBH-RUZDIDTESA-N	1	0	389.495	4.971	1	10		GJCFRO
Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1F	ZINC000036472195	205017671	/nfs/dbraw/zinc/01/76/71/205017671.db2.gz	HEAOLCXKHKOCGX-UHFFFAOYSA-N	1	0	399.460	4.617	1	10		GJCFRO
Cc1c(CN2CC[NH+](C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1	ZINC000022035236	209238401	/nfs/dbraw/zinc/23/84/01/209238401.db2.gz	SOLADHUNVIQDNM-UHFFFAOYSA-N	1	0	379.935	4.854	1	10		GJCFRO
CC[NH+](CC)CCOc1cc2oc3c(c2cc1Cl)C(=O)c1ccccc1C3=O	ZINC000028713985	204879515	/nfs/dbraw/zinc/87/95/15/204879515.db2.gz	BCMADBQOTMOCHO-UHFFFAOYSA-N	1	0	397.858	4.582	1	10		GJCFRO
Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21	ZINC000005138872	204113903	/nfs/dbraw/zinc/11/39/03/204113903.db2.gz	BZHJXUUKGJNTKL-UHFFFAOYSA-N	1	0	377.469	4.812	1	10		GJCFRO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(F)ccc32)cc1	ZINC000005138678	204114450	/nfs/dbraw/zinc/11/44/50/204114450.db2.gz	UPVNFQXGEPTBQW-UHFFFAOYSA-N	1	0	381.432	4.642	1	10		GJCFRO
CC(=O)O[C@@H]1c2ccc(C[NH+](C)C)n2-c2ccccc2S[C@@H]1c1ccccc1	ZINC000013757071	210087632	/nfs/dbraw/zinc/08/76/32/210087632.db2.gz	KCEKMNJYZIZWOQ-DHIUTWEWSA-N	1	0	392.524	4.990	1	10		GJCFRO
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(N)cc3)ccc2[nH+]1	ZINC000013835523	210093929	/nfs/dbraw/zinc/09/39/29/210093929.db2.gz	PFIFPQFMXOXEOF-UHFFFAOYSA-N	1	0	398.466	4.539	1	10		GJCFRO
COc1cccc(O)c1C[N@@H+]1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000012315001	207288147	/nfs/dbraw/zinc/28/81/47/207288147.db2.gz	TYWFLGNJKJLSCT-HNNXBMFYSA-N	1	0	393.405	4.515	3	10		GJCFRO
CC1CC[NH+](Cc2cc(COCc3ccccc3)c3cccnc3c2O)CC1	ZINC000027570030	221655343	/nfs/dbraw/zinc/65/53/43/221655343.db2.gz	JCECKCZJIFVKHW-UHFFFAOYSA-N	1	0	376.500	4.889	1	10		GJCFRO
COc1cc(OC)c(-c2ccc3c(c2O)[C@@H](C)[NH2+][C@H](C)C3)c2cccc(O)c12	ZINC000095486322	291142049	/nfs/dbraw/zinc/14/20/49/291142049.db2.gz	KQDGUTUGQTWZAI-CHWSQXEVSA-N	1	0	379.456	4.530	1	10	biogenic,in-vitro	GJCFRO
COc1cccc(O)c1C[N@@H+]1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000012315000	221180057	/nfs/dbraw/zinc/18/00/57/221180057.db2.gz	TYWFLGNJKJLSCT-OAHLLOKOSA-N	1	0	393.405	4.515	3	10		GJCFRO
[NH3+]CCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000028640609	207347118	/nfs/dbraw/zinc/34/71/18/207347118.db2.gz	NBRKQTFPCYIJKB-UHFFFAOYSA-N	1	0	388.511	4.902	1	10		GJCFRO
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1F	ZINC000026935919	207320882	/nfs/dbraw/zinc/32/08/82/207320882.db2.gz	IVTHGDVJTLMHTC-UHFFFAOYSA-N	1	0	381.432	4.642	1	10		GJCFRO
Cc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1	ZINC000005138902	220834941	/nfs/dbraw/zinc/83/49/41/220834941.db2.gz	MIQXPRFXQPFOSN-UHFFFAOYSA-N	1	0	377.469	4.812	1	10		GJCFRO
Oc1cc2c(cc1O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[NH2+]CC2	ZINC000011422321	221115499	/nfs/dbraw/zinc/11/54/99/221115499.db2.gz	OXDZNWCUNBBTAP-AWEZNQCLSA-N	1	0	391.311	4.565	1	10		GJCFRO
Cc1cccc([C@H]2C[N@H+](Cc3ccco3)CCc3c(Cl)c(O)c(O)cc32)c1	ZINC000027183056	207323638	/nfs/dbraw/zinc/32/36/38/207323638.db2.gz	XZANZNDOULWJRM-LJQANCHMSA-N	1	0	383.875	4.843	1	10		GJCFRO
CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(C)=O)C(=O)C[N+]#N	ZINC000027632733	207328773	/nfs/dbraw/zinc/32/87/73/207328773.db2.gz	ZDCOXJRYDUMNAM-QHHPALHRSA-N	1	0	391.581	4.513	1	10		GJCFRO
CC(=O)OC1CC[NH+]([C@H](c2ccc(F)cc2)c2c(O)ccc3ccccc32)CC1	ZINC000072180726	207989732	/nfs/dbraw/zinc/98/97/32/207989732.db2.gz	YCZOUVCOTZBMOL-XMMPIXPASA-N	1	0	393.458	4.801	1	10		GJCFRO
CC(=O)OC1CC[NH+]([C@@H](c2ccc(C)cc2)c2c(O)ccc3ccccc32)CC1	ZINC000072180501	222216297	/nfs/dbraw/zinc/21/62/97/222216297.db2.gz	IVOHJWONGBYPBH-VWLOTQADSA-N	1	0	389.495	4.971	1	10		GJCFRO
CNc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1	ZINC000005138582	206593716	/nfs/dbraw/zinc/59/37/16/206593716.db2.gz	WSIDMACYGUCWEA-UHFFFAOYSA-N	1	0	392.484	4.545	1	10		GJCFRO