smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(O)c(C[NH3+])c1	20083515	534198230	/nfs/dbraw/zinc/19/82/30/534198230.db2.gz	HURFIFVKMMRHHO-UHFFFAOYSA-N	1	0	153.181	0.860	50	10	in-vitro	ACCARO
Cc1nonc1[N+](=O)NC#N	225410888	534972369	/nfs/dbraw/zinc/97/23/69/534972369.db2.gz	CABANVLVOFGCHW-UHFFFAOYSA-N	1	0	154.109	0.345	50	10		ACCARO
CC(C)(C)OC(=O)C[N+]#N	4978255	537776467	/nfs/dbraw/zinc/77/64/67/537776467.db2.gz	JBVSBLLOZVDAAZ-UHFFFAOYSA-N	1	0	142.158	0.629	50	10	in-vitro	ACCARO
COc1ccccc1NC[C@H](O)C[NH3+]	191146	674075994	/nfs/dbraw/zinc/07/59/94/674075994.db2.gz	BWIHDKPQLRLJOF-MRVPVSSYSA-N	1	0	196.250	0.427	50	10		ACCARO
CN[N+](C)=O	100378524	573797875	/nfs/dbraw/zinc/79/78/75/573797875.db2.gz	DGAKHGXRMXWHBX-ARJAWSKDSA-N	1	0	74.083	0.209	50	10		ACCARO
COP(=O)(C[N+]#N)OC	5493067	582490238	/nfs/dbraw/zinc/49/02/38/582490238.db2.gz	QUZMIAJIRIZFQN-UHFFFAOYSA-N	1	0	150.074	0.730	50	10	in-vitro	ACCARO
COC(=O)[C@@H](C)CC(=O)C[N+]#N	6470899	582547892	/nfs/dbraw/zinc/54/78/92/582547892.db2.gz	CVIQVPSMEFUPFG-YFKPBYRVSA-N	1	0	170.168	0.055	50	10		ACCARO
COC(=O)[C@H](C)CC(=O)C[N+]#N	6471099	582547861	/nfs/dbraw/zinc/54/78/61/582547861.db2.gz	CVIQVPSMEFUPFG-RXMQYKEDSA-N	1	0	170.168	0.055	50	10		ACCARO
[NH3+]Cc1ccc(N2CCOCC2)cc1	158855	132178512	/nfs/dbraw/zinc/17/85/12/132178512.db2.gz	LTILPSKZXNIITC-UHFFFAOYSA-N	1	0	192.262	0.982	50	10	in-vitro	ACCARO
Nc1ccc(N2CC[NH2+]CC2)cc1	265626	132178544	/nfs/dbraw/zinc/17/85/44/132178544.db2.gz	VAVOYRCCWLRTMS-UHFFFAOYSA-N	1	0	177.251	0.678	50	10	in-vitro	ACCARO
CC1=[N+](C)CCn2cccc21	245872	342932062	/nfs/dbraw/zinc/93/20/62/342932062.db2.gz	KEAKTOJDKSDSON-UHFFFAOYSA-N	1	0	149.217	0.953	50	10		ACCARO
CN[N+](C)=O	5065023	166071173	/nfs/dbraw/zinc/07/11/73/166071173.db2.gz	DGAKHGXRMXWHBX-ONEGZZNKSA-N	1	0	74.083	0.209	50	10		ACCARO
CCN(CC)C(=O)[n+]1ccc(N)cc1	389055	167163722	/nfs/dbraw/zinc/16/37/22/167163722.db2.gz	UBFORGANDGMYPX-UHFFFAOYSA-O	1	0	194.258	0.866	50	10		ACCARO
CC[NH2+]CCN(CC)N(O)N=O	2568373	167265327	/nfs/dbraw/zinc/26/53/27/167265327.db2.gz	DPKCLDSTXVCYSN-NTMALXAHSA-N	1	0	176.220	0.185	50	10		ACCARO
C[NH2+]CCc1ccc(O)c(O)c1	1530781	168001794	/nfs/dbraw/zinc/00/17/94/168001794.db2.gz	NGKZFDYBISXGGS-UHFFFAOYSA-N	1	0	167.208	0.860	50	10	endogenous,in-man	ACCARO
C[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	39090	168006786	/nfs/dbraw/zinc/00/67/86/168006786.db2.gz	UCTWMZQNUQWSLP-SECBINFHSA-N	1	0	183.207	0.351	50	10	endogenous,investigational	ACCARO
C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	39089	168013276	/nfs/dbraw/zinc/01/32/76/168013276.db2.gz	UCTWMZQNUQWSLP-VIFPVBQESA-N	1	0	183.207	0.351	50	10	endogenous,fda	ACCARO
C[NH2+]Cc1cc(O)ccc1O	34599052	168016744	/nfs/dbraw/zinc/01/67/44/168016744.db2.gz	UEKKQTVFAKFQQG-UHFFFAOYSA-N	1	0	153.181	0.817	50	10		ACCARO
C[NH2+]Cc1ccc(O)c(O)c1	22145060	168017583	/nfs/dbraw/zinc/01/75/83/168017583.db2.gz	WWISMTZVJLSIBL-UHFFFAOYSA-N	1	0	153.181	0.817	50	10	in-vitro	ACCARO
C[NH2+]Cc1ccc(N)cc1	153939	168018147	/nfs/dbraw/zinc/01/81/47/168018147.db2.gz	FTAMTADBFJSWRE-UHFFFAOYSA-N	1	0	136.198	0.988	50	10		ACCARO
COc1cc(O)c(C[NH3+])c(OC)c1	83340767	168236777	/nfs/dbraw/zinc/23/67/77/168236777.db2.gz	GPGGJBKVHVBFNB-UHFFFAOYSA-N	1	0	183.207	0.868	50	10		ACCARO
COc1ccc(C[NH3+])c(O)c1	8207372	168250004	/nfs/dbraw/zinc/25/00/04/168250004.db2.gz	ALHCLEQKEZOJIY-UHFFFAOYSA-N	1	0	153.181	0.860	50	10	in-vitro	ACCARO
COc1cccc(C[NH3+])c1O	22142598	168269221	/nfs/dbraw/zinc/26/92/21/168269221.db2.gz	CLJHZQFAKIIMBA-UHFFFAOYSA-N	1	0	153.181	0.860	50	10	in-vitro	ACCARO
COc1cccc(C[NH2+]CCO)c1O	20597067	168269952	/nfs/dbraw/zinc/26/99/52/168269952.db2.gz	PNAZPHJZLCYWPW-UHFFFAOYSA-N	1	0	197.234	0.483	50	10		ACCARO
C[C@@H]([NH3+])C(=O)c1ccc(O)c(O)c1	65734224	168360556	/nfs/dbraw/zinc/36/05/56/168360556.db2.gz	VTUFBPJUFSJZCT-RXMQYKEDSA-N	1	0	181.191	0.628	50	10	in-vitro	ACCARO
C[C@@H]([NH3+])Cc1ccc(O)c(O)c1	2038644	168365139	/nfs/dbraw/zinc/36/51/39/168365139.db2.gz	KSRGADMGIRTXAF-ZCFIWIBFSA-N	1	0	167.208	0.988	50	10	world	ACCARO
C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	34160	168366785	/nfs/dbraw/zinc/36/67/85/168366785.db2.gz	GEFQWZLICWMTKF-MLUIRONXSA-N	1	0	183.207	0.478	50	10	endogenous,in-man	ACCARO
C[C@@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1	34158	168368830	/nfs/dbraw/zinc/36/88/30/168368830.db2.gz	GEFQWZLICWMTKF-ANLVUFKYSA-N	1	0	183.207	0.478	50	10	endogenous,in-man	ACCARO
NC1=[NH+]N(c2ccc(N)cc2)CC1	4455685	169171326	/nfs/dbraw/zinc/17/13/26/169171326.db2.gz	WFTSBMRVTWFBIF-UHFFFAOYSA-N	1	0	176.223	0.751	50	10		ACCARO
Nc1ccc(OCC[NH3+])cc1	5394834	169192144	/nfs/dbraw/zinc/19/21/44/169192144.db2.gz	BDMVWJHOWDSYFF-UHFFFAOYSA-N	1	0	152.197	0.606	50	10	in-vitro	ACCARO
[NH3+]CCc1cc(O)c(O)cc1O	39112	169196138	/nfs/dbraw/zinc/19/61/38/169196138.db2.gz	DIVDFFZHCJEHGG-UHFFFAOYSA-N	1	0	169.180	0.305	50	10	endogenous,world	ACCARO
[NH3+]CCc1cc([O-])c(O)cc1[N+](=O)[O-]	13586822	169196196	/nfs/dbraw/zinc/19/61/96/169196196.db2.gz	GAWRYVJRKWPEFX-UHFFFAOYSA-N	1	0	198.178	0.507	50	10		ACCARO
[NH3+]CCc1cc(O)c(O)c(O)c1	119563	169197271	/nfs/dbraw/zinc/19/72/71/169197271.db2.gz	LCAINUZZHIZKKS-UHFFFAOYSA-N	1	0	169.180	0.305	50	10	endogenous,in-man	ACCARO
Nc1ccc(CC[NH3+])cc1	388143	169197637	/nfs/dbraw/zinc/19/76/37/169197637.db2.gz	LNPMZQXEPNWCMG-UHFFFAOYSA-N	1	0	136.198	0.770	50	10	in-vitro	ACCARO
[NH3+]CCc1ccc(O)c(O)c1	33882	169198166	/nfs/dbraw/zinc/19/81/66/169198166.db2.gz	VYFYYTLLBUKUHU-UHFFFAOYSA-N	1	0	153.181	0.599	50	10	endogenous,fda	ACCARO
[NH3+]C[C@@H](O)c1ccc(O)c(O)c1	57623	169205291	/nfs/dbraw/zinc/20/52/91/169205291.db2.gz	SFLSHLFXELFNJZ-MRVPVSSYSA-N	1	0	169.180	0.090	50	10	endogenous,investigational	ACCARO
[NH3+]C[C@H](O)c1ccc(O)c(O)c1	57624	169214226	/nfs/dbraw/zinc/21/42/26/169214226.db2.gz	SFLSHLFXELFNJZ-QMMMGPOBSA-N	1	0	169.180	0.090	50	10	endogenous,fda	ACCARO
[NH3+]Cc1cc(O)ccc1O	6092090	169219948	/nfs/dbraw/zinc/21/99/48/169219948.db2.gz	KHZCDSSLAQEJBH-UHFFFAOYSA-N	1	0	139.154	0.557	50	10		ACCARO
[NH3+]Cc1cc(F)ccc1O	58824987	169220142	/nfs/dbraw/zinc/22/01/42/169220142.db2.gz	UYMVQJOKMVAUIS-UHFFFAOYSA-N	1	0	141.145	0.990	50	10	in-vitro	ACCARO
[NH3+]Cc1cc(Cl)cc(C[NH3+])c1[O-]	95616350	169220449	/nfs/dbraw/zinc/22/04/49/169220449.db2.gz	PJHCCHKPTWPTRX-UHFFFAOYSA-N	1	0	186.642	0.963	50	10	in-vitro	ACCARO
Nc1ccc(O)c(C[NH3+])c1	2526840	169220495	/nfs/dbraw/zinc/22/04/95/169220495.db2.gz	PZKNKZNLQYKXFV-UHFFFAOYSA-N	1	0	138.170	0.433	50	10		ACCARO
[NH3+]Cc1ccc(O)c(O)c1	388548	169223076	/nfs/dbraw/zinc/22/30/76/169223076.db2.gz	YFMPSMITLLBENU-UHFFFAOYSA-N	1	0	139.154	0.557	50	10	endogenous,in-man	ACCARO
[NH3+]Cc1ccc(O)cc1O	6092099	169223413	/nfs/dbraw/zinc/22/34/13/169223413.db2.gz	BJJYHNCUAZNAOP-UHFFFAOYSA-N	1	0	139.154	0.557	50	10	in-vitro	ACCARO
Nc1ccc(C[NH3+])c(O)c1	40435223	169223624	/nfs/dbraw/zinc/22/36/24/169223624.db2.gz	VFLWNTBCFKHUNS-UHFFFAOYSA-N	1	0	138.170	0.433	50	10		ACCARO
Nc1ccc(C[NH3+])cc1	389785	169223724	/nfs/dbraw/zinc/22/37/24/169223724.db2.gz	BFWYZZPDZZGSLJ-UHFFFAOYSA-N	1	0	122.171	0.728	50	10	in-vitro	ACCARO
[NH3+]Cc1ccc(O)c(O)c1O	1574550	169223755	/nfs/dbraw/zinc/22/37/55/169223755.db2.gz	RLVMDCBYSARFDM-UHFFFAOYSA-N	1	0	155.153	0.262	50	10		ACCARO
[NH3+]Cc1ccccc1O	153936	169224434	/nfs/dbraw/zinc/22/44/34/169224434.db2.gz	KPRZOPQOBJRYSW-UHFFFAOYSA-N	1	0	123.155	0.851	50	10	biogenic,in-vitro	ACCARO
[NH3+]Cc1cccc(O)c1O	1574552	169224689	/nfs/dbraw/zinc/22/46/89/169224689.db2.gz	OALRPMSYTYFUEP-UHFFFAOYSA-N	1	0	139.154	0.557	50	10		ACCARO
[NH3+][C@@H]1CCc2cc(O)c(O)cc2C1	3872369	169255971	/nfs/dbraw/zinc/25/59/71/169255971.db2.gz	ASXGAOFCKGHGMF-MRVPVSSYSA-N	1	0	179.219	0.914	50	10	in-vitro	ACCARO
[NH3+][C@H]1CCc2cc(O)c(O)cc2C1	3872370	169276379	/nfs/dbraw/zinc/27/63/79/169276379.db2.gz	ASXGAOFCKGHGMF-QMMMGPOBSA-N	1	0	179.219	0.914	50	10	in-vitro	ACCARO
Nc1ccc(CC[NH2+]CCO)cc1	5420770	169291206	/nfs/dbraw/zinc/29/12/06/169291206.db2.gz	LHISABQPMWXWCC-UHFFFAOYSA-N	1	0	180.251	0.393	50	10	in-vitro	ACCARO
Nc1ccc(NC2=[NH+]CCN2)cc1	29133327	169292737	/nfs/dbraw/zinc/29/27/37/169292737.db2.gz	SLLMAXFWLKFPBN-UHFFFAOYSA-N	1	0	176.223	0.640	50	10		ACCARO
[NH3+]Cc1c(O)cccc1O	34173928	169218242	/nfs/dbraw/zinc/21/82/42/169218242.db2.gz	KQJRBPCZRNNVLE-UHFFFAOYSA-N	1	0	139.154	0.557	50	10		ACCARO
COC(=O)[n+]1cccc(C)c1	406411	170995327	/nfs/dbraw/zinc/99/53/27/170995327.db2.gz	FADAIZJBZSECEX-UHFFFAOYSA-N	1	0	152.173	0.897	50	10		ACCARO
Oc1cccc2c1C[NH2+]C2	34368319	171054605	/nfs/dbraw/zinc/05/46/05/171054605.db2.gz	ZSRQKHWUGHTSHQ-UHFFFAOYSA-N	1	0	135.166	0.995	50	10	in-vitro	ACCARO
CN1CCN(C)C1=N[N+]#N	72194323	171109697	/nfs/dbraw/zinc/10/96/97/171109697.db2.gz	DFQWZENBAIPLKF-UHFFFAOYSA-N	1	0	140.170	0.240	50	10	in-vitro	ACCARO
COc1ccccc1NC[C@@H](O)C[NH3+]	191148	171162396	/nfs/dbraw/zinc/16/23/96/171162396.db2.gz	BWIHDKPQLRLJOF-QMMMGPOBSA-N	1	0	196.250	0.427	50	10		ACCARO
C[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	34159	342924422	/nfs/dbraw/zinc/92/44/22/342924422.db2.gz	GEFQWZLICWMTKF-SSDLBLMSSA-N	1	0	183.207	0.478	50	10	endogenous,in-man	ACCARO
C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1	34157	342924425	/nfs/dbraw/zinc/92/44/25/342924425.db2.gz	GEFQWZLICWMTKF-CDUCUWFYSA-N	1	0	183.207	0.478	50	10	endogenous,fda	ACCARO
CN(C)c1ccc(C[NH2+]CCO)cc1	1666242	342955609	/nfs/dbraw/zinc/95/56/09/342955609.db2.gz	QMTREYREQKDBSD-UHFFFAOYSA-N	1	0	194.278	0.835	50	10		ACCARO
C[C@H]([NH3+])Cc1ccc(O)c(O)c1	2038643	342968321	/nfs/dbraw/zinc/96/83/21/342968321.db2.gz	KSRGADMGIRTXAF-LURJTMIESA-N	1	0	167.208	0.988	50	10	world	ACCARO
CC(C)N(CCC[NH3+])N(O)N=O	2564833	342977205	/nfs/dbraw/zinc/97/72/05/342977205.db2.gz	MTIRIKBRVALRPJ-NTMALXAHSA-N	1	0	176.220	0.312	50	10		ACCARO
Cc1nc[nH]c1CSCC[NH3+]	3882597	342985810	/nfs/dbraw/zinc/98/58/10/342985810.db2.gz	JEOZNMMOIBLWLV-UHFFFAOYSA-N	1	0	171.269	0.910	50	10	in-vitro	ACCARO
C[NH2+]CC(=O)c1ccc(O)c(O)c1	34781660	343125179	/nfs/dbraw/zinc/12/51/79/343125179.db2.gz	PZMVOUYYNKPMSI-UHFFFAOYSA-N	1	0	181.191	0.500	50	10	in-man	ACCARO
CN(C)c1ccc2c(c1)NC(=O)[C@@H]2[NH3+]	36194218	343141546	/nfs/dbraw/zinc/14/15/46/343141546.db2.gz	DGFGYRXCDBUGNQ-SECBINFHSA-N	1	0	191.234	0.705	50	10		ACCARO
Cc1cc(O)c(O)cc1CC[NH3+]	36489899	343146769	/nfs/dbraw/zinc/14/67/69/343146769.db2.gz	LLODXZAKBIVLEO-UHFFFAOYSA-N	1	0	167.208	0.907	50	10		ACCARO
C[C@H]([NH3+])C(=O)c1ccc(O)c(O)c1	65734222	343408516	/nfs/dbraw/zinc/40/85/16/343408516.db2.gz	VTUFBPJUFSJZCT-YFKPBYRVSA-N	1	0	181.191	0.628	50	10	in-vitro	ACCARO
Nc1ccc(NC(=O)C[NH3+])cc1	98044679	343704698	/nfs/dbraw/zinc/70/46/98/343704698.db2.gz	DKCWGVIARWBMDV-UHFFFAOYSA-N	1	0	165.196	0.166	50	10		ACCARO
Oc1ccc([C@@H]2C[NH2+]CCO2)cc1O	2383103	351306604	/nfs/dbraw/zinc/30/66/04/351306604.db2.gz	GYJRRQRGZZEHEB-JTQLQIEISA-N	1	0	195.218	0.759	50	10	in-vivo	ACCARO
Oc1cc2c(cc1O)C[NH2+]CC2	3847413	351320140	/nfs/dbraw/zinc/32/01/40/351320140.db2.gz	MBFUSGLXKQWVDW-UHFFFAOYSA-N	1	0	165.192	0.744	50	10	endogenous,in-man	ACCARO
Oc1ccc([C@H]2C[NH2+]CCO2)cc1O	11422311	351360025	/nfs/dbraw/zinc/36/00/25/351360025.db2.gz	GYJRRQRGZZEHEB-SNVBAGLBSA-N	1	0	195.218	0.759	50	10	in-vivo	ACCARO
Oc1ccccc1CN1CC[NH2+]CC1	34355661	351439035	/nfs/dbraw/zinc/43/90/35/351439035.db2.gz	GQRQDGSWNXOCNK-UHFFFAOYSA-N	1	0	192.262	0.797	50	10	in-vitro	ACCARO
COc1ccc(CNC(N)=[NH2+])c(O)c1	849093026	630961950	/nfs/dbraw/zinc/96/19/50/630961950.db2.gz	FYJFXYYKSAEJCS-UHFFFAOYSA-N	1	0	195.222	0.384	50	10		ACCARO