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)NCCc2cc(O)c(O)cc21	14722970	560224940	/nfs/dbraw/zinc/22/49/40/560224940.db2.gz	IBDAFHGSTAPEBA-UHFFFAOYSA-N	0	3	193.246	1.479	40	10	biogenic,in-vitro	ADCBHN
[NH3+][C@@H]1CCCc2cccc([O-])c21	107159996	573389576	/nfs/dbraw/zinc/38/95/76/573389576.db2.gz	QJJHFTLFTHWCCP-MRVPVSSYSA-N	0	3	163.220	1.728	40	10		ADCBHN
CC(C)[NH2+]Cc1ccccc1[O-]	5522555	343004302	/nfs/dbraw/zinc/00/43/02/343004302.db2.gz	UMWPQXUPRBDXJM-UHFFFAOYSA-N	0	3	165.236	1.890	40	10		ADCBHN
Cc1cc(C)c(C[NH3+])c([O-])c1	29221240	343092341	/nfs/dbraw/zinc/09/23/41/343092341.db2.gz	IYRJFBISUGAPJE-UHFFFAOYSA-N	0	3	151.209	1.468	40	10		ADCBHN
Cc1cccc([C@H](C)[NH3+])c1[O-]	34349796	343117183	/nfs/dbraw/zinc/11/71/83/343117183.db2.gz	ASHASMPKPHWKEJ-ZETCQYMHSA-N	0	3	151.209	1.720	40	10		ADCBHN
Cc1cccc([O-])c1[C@H](C)[NH3+]	39059227	343195100	/nfs/dbraw/zinc/19/51/00/343195100.db2.gz	WAZZURDGDKLQLZ-ZETCQYMHSA-N	0	3	151.209	1.720	40	10		ADCBHN
CC[NH+](CC)Cc1ccc(N)cc1[O-]	1871501	167169862	/nfs/dbraw/zinc/16/98/62/167169862.db2.gz	CSLUXIMNUPPWDD-UHFFFAOYSA-N	0	3	194.278	1.816	40	10		ADCBHN
COC([O-])=C1C=C[N+](C)=CC1=S	17111300	168074397	/nfs/dbraw/zinc/07/43/97/168074397.db2.gz	NSQJFJJVXJVFCR-UHFFFAOYSA-O	0	3	184.240	1.013	40	10		ADCBHN
COc1ccc(C[NH2+]C(C)C)c([O-])c1	40905599	168250945	/nfs/dbraw/zinc/25/09/45/168250945.db2.gz	SKOZZDVYAKMYLW-UHFFFAOYSA-N	0	3	195.262	1.899	40	10		ADCBHN
COc1ccc(C[NH2+]C2CC2)c([O-])c1	40905565	168251529	/nfs/dbraw/zinc/25/15/29/168251529.db2.gz	IZEGGBHOWFSIKD-UHFFFAOYSA-N	0	3	193.246	1.653	40	10		ADCBHN
COc1ccc2c(c1O)CN(C)CC2	3847387	168264499	/nfs/dbraw/zinc/26/44/99/168264499.db2.gz	KFTZCBYXLNSGBP-UHFFFAOYSA-N	0	3	193.246	1.389	40	10		ADCBHN
COc1ccc2c(c1[O-])C[NH2+]CC2	3847317	168264790	/nfs/dbraw/zinc/26/47/90/168264790.db2.gz	ZRILVGJRAWMJFE-UHFFFAOYSA-N	0	3	179.219	1.047	40	10		ADCBHN
COc1cccc(C[NH2+]C2CC2)c1[O-]	21953578	168269347	/nfs/dbraw/zinc/26/93/47/168269347.db2.gz	FWYDZVZJVLFAPM-UHFFFAOYSA-N	0	3	193.246	1.653	40	10		ADCBHN
COc1cccc([O-])c1[C@H](C)[NH3+]	34334223	168270793	/nfs/dbraw/zinc/27/07/93/168270793.db2.gz	RAUUSAQUBYOICH-LURJTMIESA-N	0	3	167.208	1.421	40	10		ADCBHN
N#[N+]C=C([O-])c1ccc([N+](=O)[O-])cc1	4726477	171014186	/nfs/dbraw/zinc/01/41/86/171014186.db2.gz	WGTLDEVOBZFRHV-UHFFFAOYSA-N	0	3	191.146	1.078	40	10		ADCBHN
N#[N+]C=C([O-])c1cccc([N+](=O)[O-])c1	16399758	171030553	/nfs/dbraw/zinc/03/05/53/171030553.db2.gz	JRWXMJHJLYBCFI-UHFFFAOYSA-N	0	3	191.146	1.078	40	10		ADCBHN
N#[N+]C=C([O-])c1ccccc1	4536622	171104754	/nfs/dbraw/zinc/10/47/54/171104754.db2.gz	ZSTBZBURMWJKSQ-UHFFFAOYSA-N	0	3	146.149	1.170	40	10		ADCBHN
N#[N+]C=C([O-])c1ccc(Cl)cc1	5411845	207350886	/nfs/dbraw/zinc/35/08/86/207350886.db2.gz	ZDKVKKYKIPGOBL-UHFFFAOYSA-N	0	3	180.594	1.823	40	10		ADCBHN
Cc1cc(O)c(CN(C)C)cc1O	1720929	342961951	/nfs/dbraw/zinc/96/19/51/342961951.db2.gz	JXACFWGDLRAKNY-UHFFFAOYSA-N	0	3	181.235	1.468	40	10		ADCBHN
Cc1cc(F)cc(C[NH+](C)C)c1[O-]	2540324	342975868	/nfs/dbraw/zinc/97/58/68/342975868.db2.gz	CJGSNPCDEYCMDA-UHFFFAOYSA-N	0	3	183.226	1.901	40	10		ADCBHN
CN(CCN=[N+]=[N-])CCN=[N+]=[N-]	4428619	342991782	/nfs/dbraw/zinc/99/17/82/342991782.db2.gz	VNSWMZXUPGPLSQ-UHFFFAOYSA-N	0	3	169.192	1.539	40	10		ADCBHN
CC[C@H]1NCCc2cc(O)c(O)cc21	6412158	343014107	/nfs/dbraw/zinc/01/41/07/343014107.db2.gz	MDBBKLHRLDIGIP-SECBINFHSA-N	0	3	193.246	1.695	40	10		ADCBHN
CC[C@@H]1NCCc2cc(O)c(O)cc21	6424690	343014295	/nfs/dbraw/zinc/01/42/95/343014295.db2.gz	MDBBKLHRLDIGIP-VIFPVBQESA-N	0	3	193.246	1.695	40	10		ADCBHN
C[C@H]([NH3+])c1cc(F)ccc1[O-]	36949603	343155793	/nfs/dbraw/zinc/15/57/93/343155793.db2.gz	SSNRPTHWRFURQQ-YFKPBYRVSA-N	0	3	155.172	1.551	40	10		ADCBHN
CCC[NH2+]Cc1ccc(OC)cc1[O-]	40905575	343223954	/nfs/dbraw/zinc/22/39/54/343223954.db2.gz	VPRORGPXDHLSPQ-UHFFFAOYSA-N	0	3	195.262	1.900	40	10		ADCBHN
CN=[N+]([O-])c1ccccc1	104091087	343728536	/nfs/dbraw/zinc/72/85/36/343728536.db2.gz	WZUUREPJOMDIGV-UHFFFAOYSA-N	0	3	136.154	1.910	40	10		ADCBHN
C[N-][N+](=O)c1ccccc1	104091087	343728537	/nfs/dbraw/zinc/72/85/37/343728537.db2.gz	WZUUREPJOMDIGV-UHFFFAOYSA-N	0	3	136.154	1.910	40	10		ADCBHN
Cc1ccc(CN)n1-c1ccccn1	223748583	344463309	/nfs/dbraw/zinc/46/33/09/344463309.db2.gz	UXZIXMABMHUYRJ-UHFFFAOYSA-N	0	3	187.246	1.639	40	10		ADCBHN
[O-]c1cc(-[n+]2ccccc2)ccc1O	5583176	351345144	/nfs/dbraw/zinc/34/51/44/351345144.db2.gz	XIUKAVYGKVMCGQ-UHFFFAOYSA-O	0	3	188.206	1.375	40	10		ADCBHN
[NH3+][C@H]1CCCc2cccc([O-])c21	104526337	572996267	/nfs/dbraw/zinc/99/62/67/572996267.db2.gz	QJJHFTLFTHWCCP-QMMMGPOBSA-N	0	3	163.220	1.728	40	10		ADCBHN