smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
S=C/C=N/Cc1ccccc1	70455107	560047564	/nfs/dbraw/zinc/04/75/64/560047564.db2.gz	RZKDTKSGADGQJJ-UXBLZVDNSA-N	1	0	163.245	2.257	1	30	biogenic,in-vitro	AEEFRO
CC[P+](C)(C)CC	59581721	572977533	/nfs/dbraw/zinc/97/75/33/572977533.db2.gz	RBECNRCKEQGFRU-UHFFFAOYSA-N	1	0	119.168	2.303	1	30		AEEFRO
C#CC[N@H+]1CC=C(c2ccccc2)CC1	13729347	166020099	/nfs/dbraw/zinc/02/00/99/166020099.db2.gz	SNBCJSMRUFYWRI-UHFFFAOYSA-N	1	0	197.281	2.409	1	30		AEEFRO
C#CC[n+]1ccc(-c2ccccc2)cc1	26376361	166035143	/nfs/dbraw/zinc/03/51/43/166035143.db2.gz	XZFHRWDBHLASKA-UHFFFAOYSA-N	1	0	194.257	2.274	1	30		AEEFRO
C[N+](=O)C(c1ccco1)C(C)(C)C	43063791	166071819	/nfs/dbraw/zinc/07/18/19/166071819.db2.gz	XJNQGSCIDBWBLH-PKNBQFBNSA-N	1	0	181.235	2.255	1	30		AEEFRO
C=CC[N+](C)(C)Cc1cccc(O)c1	13586884	166206737	/nfs/dbraw/zinc/20/67/37/166206737.db2.gz	MBRLPTYYECFPNZ-UHFFFAOYSA-O	1	0	192.282	2.155	1	30		AEEFRO
C=CC[N+](C)(C)c1ccc(O)cc1	3201452	166206910	/nfs/dbraw/zinc/20/69/10/166206910.db2.gz	NPKZOJFDTGHDKU-UHFFFAOYSA-O	1	0	178.255	2.145	1	30		AEEFRO
C=CC[N+](C)(C)c1ccccc1O	27451	166207105	/nfs/dbraw/zinc/20/71/05/166207105.db2.gz	NBCQROXLJLVMLS-UHFFFAOYSA-O	1	0	178.255	2.145	1	30		AEEFRO
C=CC[N+](C)(C)c1ccc(OC)cc1	13586871	166207170	/nfs/dbraw/zinc/20/71/70/166207170.db2.gz	NEZKNCITTRABEA-UHFFFAOYSA-N	1	0	192.282	2.448	1	30		AEEFRO
C=CC[N+](C)(C)c1ccccc1OC	9164	166207252	/nfs/dbraw/zinc/20/72/52/166207252.db2.gz	FRIKSJMNMRNNFG-UHFFFAOYSA-N	1	0	192.282	2.448	1	30		AEEFRO
C=CC[N+](C)(C)c1cccc(OC)c1	13586870	166207279	/nfs/dbraw/zinc/20/72/79/166207279.db2.gz	PFXRIYWLSFXQEV-UHFFFAOYSA-N	1	0	192.282	2.448	1	30		AEEFRO
C=CC[N+](C)(C)c1cccc(O)c1	13586869	166207310	/nfs/dbraw/zinc/20/73/10/166207310.db2.gz	HACXKEPOUOHQGM-UHFFFAOYSA-O	1	0	178.255	2.145	1	30		AEEFRO
CC(C)(C)[N+](=O)Cc1ccco1	28873918	166343486	/nfs/dbraw/zinc/34/34/86/166343486.db2.gz	NUSATAQWSPSFJU-JXMROGBWSA-N	1	0	167.208	2.007	1	30		AEEFRO
CC/C(C)=C1\CC[C@@H](C[NH+](C)C)C1=O	1626175	166659206	/nfs/dbraw/zinc/65/92/06/166659206.db2.gz	JDFJWHJOLFCREU-SPQRFVMMSA-N	1	0	195.306	2.254	1	30		AEEFRO
[NH2+]=C(CCS)NCc1ccccc1	169330050	169135762	/nfs/dbraw/zinc/13/57/62/169135762.db2.gz	CXPYWSRKFRMHBT-UHFFFAOYSA-N	1	0	194.303	2.073	1	30		AEEFRO
[NH2+]=C(CS)N1CC2CCC(CC2)C1	147267079	169135865	/nfs/dbraw/zinc/13/58/65/169135865.db2.gz	UEESPPMOPAYTCG-UHFFFAOYSA-N	1	0	198.335	2.015	1	30		AEEFRO
CC(C)/C=C1\CC[C@H](C[NH+](C)C)C1=O	1625808	170998942	/nfs/dbraw/zinc/99/89/42/170998942.db2.gz	NDYFREKJASARRR-PFEDMVJOSA-N	1	0	195.306	2.110	1	30		AEEFRO
C=C(C[N+](C)(C)C)c1ccccc1	13521785	171206916	/nfs/dbraw/zinc/20/69/16/171206916.db2.gz	SEHMHSJBJVDTNH-UHFFFAOYSA-N	1	0	176.283	2.406	1	30		AEEFRO