smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)[NH2+]CCc2cc(O)c(O)cc21	14722970	560224939	/nfs/dbraw/zinc/22/49/39/560224939.db2.gz	IBDAFHGSTAPEBA-UHFFFAOYSA-N	1	0	193.246	1.479	40	10	biogenic,in-vitro	ADCBRO
[NH3+][C@@H]1CCCc2cccc(O)c21	107159996	573389575	/nfs/dbraw/zinc/38/95/75/573389575.db2.gz	QJJHFTLFTHWCCP-MRVPVSSYSA-N	1	0	163.220	1.728	40	10		ADCBRO
CN1CCN(C)c2cc(C[NH3+])ccc21	4200686	132180431	/nfs/dbraw/zinc/18/04/31/132180431.db2.gz	TWGYATHIWDUKGY-UHFFFAOYSA-N	1	0	191.278	1.031	40	10	in-vivo	ADCBRO
C[NH2+]Cc1ccc2c(c1)OCCN2C	12370160	132182480	/nfs/dbraw/zinc/18/24/80/132182480.db2.gz	CWSXODDBZQHSTB-UHFFFAOYSA-N	1	0	192.262	1.235	40	10		ADCBRO
C[C@H]1Cc2cc(O)c(O)cc2C=[N+]1C	1665745	342955231	/nfs/dbraw/zinc/95/52/31/342955231.db2.gz	KQOMFUNHSRFDAV-ZETCQYMHSA-O	1	0	192.238	1.104	40	10		ADCBRO
Cc1cc(F)cc(C[NH+](C)C)c1O	2540324	342975866	/nfs/dbraw/zinc/97/58/66/342975866.db2.gz	CJGSNPCDEYCMDA-UHFFFAOYSA-N	1	0	183.226	1.901	40	10		ADCBRO
CC(C)[NH2+]Cc1ccccc1O	5522555	343004301	/nfs/dbraw/zinc/00/43/01/343004301.db2.gz	UMWPQXUPRBDXJM-UHFFFAOYSA-N	1	0	165.236	1.890	40	10		ADCBRO
CC[C@H]1[NH2+]CCc2cc(O)c(O)cc21	6412158	343014105	/nfs/dbraw/zinc/01/41/05/343014105.db2.gz	MDBBKLHRLDIGIP-SECBINFHSA-N	1	0	193.246	1.695	40	10		ADCBRO
Cc1cc(C)c(C[NH3+])c(O)c1	29221240	343092340	/nfs/dbraw/zinc/09/23/40/343092340.db2.gz	IYRJFBISUGAPJE-UHFFFAOYSA-N	1	0	151.209	1.468	40	10		ADCBRO
Cc1cccc([C@H](C)[NH3+])c1O	34349796	343117182	/nfs/dbraw/zinc/11/71/82/343117182.db2.gz	ASHASMPKPHWKEJ-ZETCQYMHSA-N	1	0	151.209	1.720	40	10		ADCBRO
Cc1cccc(O)c1[C@H](C)[NH3+]	39059227	343195099	/nfs/dbraw/zinc/19/50/99/343195099.db2.gz	WAZZURDGDKLQLZ-ZETCQYMHSA-N	1	0	151.209	1.720	40	10		ADCBRO
C=C[O+]=NN(O)N1CCCC1	255999344	166212112	/nfs/dbraw/zinc/21/21/12/166212112.db2.gz	RJWXCQACZTVGIN-UHFFFAOYSA-N	1	0	157.173	1.035	40	10		ADCBRO
CC(C)([NH3+])Cc1ccc(N)cc1	1698308	166402394	/nfs/dbraw/zinc/40/23/94/166402394.db2.gz	GVKXPMXVIMAJIV-UHFFFAOYSA-N	1	0	164.252	1.549	40	10		ADCBRO
CC[NH+](CC)Cc1ccc(N)cc1O	1871501	167169850	/nfs/dbraw/zinc/16/98/50/167169850.db2.gz	CSLUXIMNUPPWDD-UHFFFAOYSA-N	1	0	194.278	1.816	40	10		ADCBRO
CC[NH2+]CCc1ccc(N)cc1	1577511	167269607	/nfs/dbraw/zinc/26/96/07/167269607.db2.gz	AWMZEKGTWKVJHE-UHFFFAOYSA-N	1	0	164.252	1.421	40	10		ADCBRO
CC[NH2+]Cc1cc(N)ccc1O	22058724	167275365	/nfs/dbraw/zinc/27/53/65/167275365.db2.gz	CHECSLQUJPKGOB-UHFFFAOYSA-N	1	0	166.224	1.084	40	10	in-vitro	ADCBRO
C[NH2+]C[C@@H](OC)c1ccc(O)c(O)c1	5209304	168007130	/nfs/dbraw/zinc/00/71/30/168007130.db2.gz	VEBWYSFGJOBXNO-SNVBAGLBSA-N	1	0	197.234	1.005	40	10		ADCBRO
C[NH2+]C[C@H](OC)c1ccc(O)c(O)c1	4791883	168012831	/nfs/dbraw/zinc/01/28/31/168012831.db2.gz	VEBWYSFGJOBXNO-JTQLQIEISA-N	1	0	197.234	1.005	40	10		ADCBRO
C[NH2+][C@@H](C)Cc1ccc(O)c(O)c1	6020984	168031697	/nfs/dbraw/zinc/03/16/97/168031697.db2.gz	NTCPGTZTPGFNOM-ZETCQYMHSA-N	1	0	181.235	1.248	40	10	in-vitro	ADCBRO
C[NH2+][C@H](C)Cc1ccc(O)c(O)c1	6036803	168050434	/nfs/dbraw/zinc/05/04/34/168050434.db2.gz	NTCPGTZTPGFNOM-SSDOTTSWSA-N	1	0	181.235	1.248	40	10	in-vitro	ADCBRO
COc1ccc(C[NH2+]C(C)C)c(O)c1	40905599	168250943	/nfs/dbraw/zinc/25/09/43/168250943.db2.gz	SKOZZDVYAKMYLW-UHFFFAOYSA-N	1	0	195.262	1.899	40	10		ADCBRO
COc1ccc(C[NH2+]C2CC2)c(O)c1	40905565	168251527	/nfs/dbraw/zinc/25/15/27/168251527.db2.gz	IZEGGBHOWFSIKD-UHFFFAOYSA-N	1	0	193.246	1.653	40	10		ADCBRO
COc1ccc2c(c1O)C[N@@H+](C)CC2	3847387	168264490	/nfs/dbraw/zinc/26/44/90/168264490.db2.gz	KFTZCBYXLNSGBP-UHFFFAOYSA-N	1	0	193.246	1.389	40	10		ADCBRO
COc1ccc2c(c1O)C[NH2+]CC2	3847317	168264787	/nfs/dbraw/zinc/26/47/87/168264787.db2.gz	ZRILVGJRAWMJFE-UHFFFAOYSA-N	1	0	179.219	1.047	40	10		ADCBRO
COc1cccc(C[NH2+]C2CC2)c1O	21953578	168269344	/nfs/dbraw/zinc/26/93/44/168269344.db2.gz	FWYDZVZJVLFAPM-UHFFFAOYSA-N	1	0	193.246	1.653	40	10		ADCBRO
COc1cccc(O)c1[C@H](C)[NH3+]	34334223	168270791	/nfs/dbraw/zinc/27/07/91/168270791.db2.gz	RAUUSAQUBYOICH-LURJTMIESA-N	1	0	167.208	1.421	40	10		ADCBRO
Nc1ccc(CCC[NH3+])cc1	39048625	169185886	/nfs/dbraw/zinc/18/58/86/169185886.db2.gz	OMNVECQLILUEFL-UHFFFAOYSA-N	1	0	150.225	1.160	40	10		ADCBRO
[NH3+]CCc1c[nH]c2cc(O)c(O)cc12	2008289	169197045	/nfs/dbraw/zinc/19/70/45/169197045.db2.gz	SKOKLDQYOKPCPU-UHFFFAOYSA-N	1	0	192.218	1.080	40	10		ADCBRO
Nc1ccc(O[C@H]2CC[NH2+]C2)cc1	83324138	169292975	/nfs/dbraw/zinc/29/29/75/169292975.db2.gz	FIKRXRPCCFWVCV-JTQLQIEISA-N	1	0	178.235	1.010	40	10		ADCBRO
Nc1ccc(O[C@@H]2CC[NH2+]C2)cc1	95635186	169293024	/nfs/dbraw/zinc/29/30/24/169293024.db2.gz	FIKRXRPCCFWVCV-SNVBAGLBSA-N	1	0	178.235	1.010	40	10		ADCBRO
N#[N+]CC(=O)c1ccc([N+](=O)[O-])cc1	4726477	171014184	/nfs/dbraw/zinc/01/41/84/171014184.db2.gz	WGTLDEVOBZFRHV-UHFFFAOYSA-N	1	0	191.146	1.078	40	10		ADCBRO
N#[N+]Cc1ccccc1	6096089	171020033	/nfs/dbraw/zinc/02/00/33/171020033.db2.gz	CRGRWBQSZSQVIE-UHFFFAOYSA-N	1	0	118.139	1.335	40	10		ADCBRO
N#[N+]CC(=O)c1cccc([N+](=O)[O-])c1	16399758	171030552	/nfs/dbraw/zinc/03/05/52/171030552.db2.gz	JRWXMJHJLYBCFI-UHFFFAOYSA-N	1	0	191.146	1.078	40	10		ADCBRO
N#[N+]CC(=O)c1ccccc1	4536622	171104753	/nfs/dbraw/zinc/10/47/53/171104753.db2.gz	ZSTBZBURMWJKSQ-UHFFFAOYSA-N	1	0	146.149	1.170	40	10		ADCBRO
N#[N+]CC(=O)c1ccc(Cl)cc1	5411845	207350879	/nfs/dbraw/zinc/35/08/79/207350879.db2.gz	ZDKVKKYKIPGOBL-UHFFFAOYSA-N	1	0	180.594	1.823	40	10		ADCBRO
C[n+]1cccc2c1-c1ccccc1C2=O	1584668	342949098	/nfs/dbraw/zinc/94/90/98/342949098.db2.gz	GIBSYXDPBQQHNK-UHFFFAOYSA-N	1	0	196.229	1.723	40	10		ADCBRO
Cc1cc(O)c(C[NH+](C)C)cc1O	1720929	342961948	/nfs/dbraw/zinc/96/19/48/342961948.db2.gz	JXACFWGDLRAKNY-UHFFFAOYSA-N	1	0	181.235	1.468	40	10		ADCBRO
CN(C)c1ccc([C@H]([NH3+])CCO)cc1	2530274	342974748	/nfs/dbraw/zinc/97/47/48/342974748.db2.gz	KBQFPVDQHQRZGX-LLVKDONJSA-N	1	0	194.278	1.135	40	10		ADCBRO
C[NH+](CCN=[N+]=[N-])CCN=[N+]=[N-]	4428619	342991778	/nfs/dbraw/zinc/99/17/78/342991778.db2.gz	VNSWMZXUPGPLSQ-UHFFFAOYSA-N	1	0	169.192	1.539	40	10		ADCBRO
CC[C@@H]1[NH2+]CCc2cc(O)c(O)cc21	6424690	343014291	/nfs/dbraw/zinc/01/42/91/343014291.db2.gz	MDBBKLHRLDIGIP-VIFPVBQESA-N	1	0	193.246	1.695	40	10		ADCBRO
CN(C)c1ccc([C@@H]([NH3+])CCO)cc1	19784047	343060253	/nfs/dbraw/zinc/06/02/53/343060253.db2.gz	KBQFPVDQHQRZGX-NSHDSACASA-N	1	0	194.278	1.135	40	10		ADCBRO
C[NH+](C)CCNc1ccc(N)cc1	20381695	343072407	/nfs/dbraw/zinc/07/24/07/343072407.db2.gz	GCRJWXMMJFWXRP-UHFFFAOYSA-N	1	0	179.267	1.242	40	10		ADCBRO
CC/N=N/CCC[NH+](C)C	35565195	343133111	/nfs/dbraw/zinc/13/31/11/343133111.db2.gz	PSKFZWTXVLPHDU-CMDGGOBGSA-N	1	0	143.234	1.410	40	10		ADCBRO
C[C@H]([NH3+])c1cc(F)ccc1O	36949603	343155792	/nfs/dbraw/zinc/15/57/92/343155792.db2.gz	SSNRPTHWRFURQQ-YFKPBYRVSA-N	1	0	155.172	1.551	40	10		ADCBRO
CCC[NH2+]Cc1ccc(OC)cc1O	40905575	343223953	/nfs/dbraw/zinc/22/39/53/343223953.db2.gz	VPRORGPXDHLSPQ-UHFFFAOYSA-N	1	0	195.262	1.900	40	10		ADCBRO
CN[N+](=O)c1ccccc1	104091087	343728535	/nfs/dbraw/zinc/72/85/35/343728535.db2.gz	WZUUREPJOMDIGV-UHFFFAOYSA-N	1	0	136.154	1.910	40	10		ADCBRO
Cc1ccc(C[NH3+])n1-c1ccccn1	223748583	344463307	/nfs/dbraw/zinc/46/33/07/344463307.db2.gz	UXZIXMABMHUYRJ-UHFFFAOYSA-N	1	0	187.246	1.639	40	10		ADCBRO
C[NH+]1CCC(=S)CC1	228976694	344578401	/nfs/dbraw/zinc/57/84/01/344578401.db2.gz	LQHJNHNPVKZLPZ-UHFFFAOYSA-N	1	0	129.228	1.082	40	10		ADCBRO
C[C@@H]1Cc2cc(O)c(O)cc2C=[N+]1C	2029133	351302365	/nfs/dbraw/zinc/30/23/65/351302365.db2.gz	KQOMFUNHSRFDAV-SSDOTTSWSA-O	1	0	192.238	1.104	40	10		ADCBRO
N#[N+]C1Cc2ccccc2C1=O	5124643	351338791	/nfs/dbraw/zinc/33/87/91/351338791.db2.gz	UTWQHEUIFBZBTR-UHFFFAOYSA-N	1	0	158.160	1.096	40	10		ADCBRO
Oc1ccc(-[n+]2ccccc2)cc1O	5583176	351345129	/nfs/dbraw/zinc/34/51/29/351345129.db2.gz	XIUKAVYGKVMCGQ-UHFFFAOYSA-O	1	0	188.206	1.375	40	10		ADCBRO
Oc1ccc(-c2c[nH]cn2)cc1O	199772964	351779856	/nfs/dbraw/zinc/77/98/56/351779856.db2.gz	CTNLXBDMPZINHP-UHFFFAOYSA-N	1	0	176.175	1.488	40	10		ADCBRO
CC(C)[NH+]1CCC(=S)CC1	228948146	519668337	/nfs/dbraw/zinc/66/83/37/519668337.db2.gz	HMBAWVNHTUORJX-UHFFFAOYSA-N	1	0	157.282	1.861	40	10		ADCBRO