smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/N=C/C=S	85530484	560073414	/nfs/dbraw/zinc/07/34/14/560073414.db2.gz	RCLGIYVKBNXTAI-DUXPYHPUSA-N	0	3	87.147	0.687	1	30	biogenic,in-vitro	ACEFHN
C/N=C(/C=N/O)N(C)C	73294769	166070767	/nfs/dbraw/zinc/07/07/67/166070767.db2.gz	QYDDSRQUUUCIBU-IUQJDUBZSA-N	0	3	129.163	0.036	1	30		ACEFHN
C[NH+]=C1NCc2c(ccc(O)c2[O-])N1	27845115	166073105	/nfs/dbraw/zinc/07/31/05/166073105.db2.gz	CKAZFXSFGWDGBJ-UHFFFAOYSA-N	0	3	193.206	0.599	1	30		ACEFHN
C=CC[n+]1cccc(/C=N/[O-])c1	40828453	166207244	/nfs/dbraw/zinc/20/72/44/166207244.db2.gz	XMZREPQOKJAWPQ-JXMROGBWSA-O	0	3	163.200	0.968	1	30		ACEFHN
C=CC[n+]1cc(C=N[O-])n(C)c1	29254171	166208114	/nfs/dbraw/zinc/20/81/14/166208114.db2.gz	YJJHIVWMXSDPAQ-WEVVVXLNSA-O	0	3	166.204	0.307	1	30		ACEFHN
CCN(C)CC#CCN1CCCC1=O	13454534	167141301	/nfs/dbraw/zinc/14/13/01/167141301.db2.gz	JSKWGKQVODJEEJ-UHFFFAOYSA-N	0	3	194.278	0.564	1	30		ACEFHN
CO/C=C/C#CC1(O)CCN(C)CC1	2274800	168074315	/nfs/dbraw/zinc/07/43/15/168074315.db2.gz	IZDLWDMGIRBDIA-ONNFQVAWSA-N	0	3	195.262	0.607	3	30		ACEFHN
CO/N=C/C12CCN(CC1)C2	13776017	168074862	/nfs/dbraw/zinc/07/48/62/168074862.db2.gz	CERBHYAQNVLXCN-RMKNXTFCSA-N	0	3	154.213	0.714	1	30		ACEFHN
CO/N=C(\F)C1=CCCNC1	27643358	168075089	/nfs/dbraw/zinc/07/50/89/168075089.db2.gz	YEXUKDJHIJAECO-YFHOEESVSA-N	0	3	158.176	0.836	1	30		ACEFHN
Cn1c(/C=N/[O-])[n+](C)c2ccccc21	3619720	169029943	/nfs/dbraw/zinc/02/99/43/169029943.db2.gz	JIINTMCQTYJJQW-UHFFFAOYSA-O	0	3	190.226	0.811	1	30		ACEFHN
N=C(N)NN=Cc1ccccc1N	26832916	169137824	/nfs/dbraw/zinc/13/78/24/169137824.db2.gz	YWEPLIUBWXEPFF-LFYBBSHMSA-N	0	3	177.211	0.086	1	30		ACEFHN
O=C1C=CC(=O)c2c(O)ncnc21	29222522	169366774	/nfs/dbraw/zinc/36/67/74/169366774.db2.gz	TXILEUYNMYGOLO-UHFFFAOYSA-N	0	3	176.131	0.117	1	30		ACEFHN
O=C1CCN1CC#CCN1CCCC1	27645745	169373283	/nfs/dbraw/zinc/37/32/83/169373283.db2.gz	BHNWCPXBMCJVAS-UHFFFAOYSA-N	0	3	192.262	0.318	1	30		ACEFHN
C#CCN1CCSC1=N	39078666	171177311	/nfs/dbraw/zinc/17/73/11/171177311.db2.gz	RXGHEQXITSNNNR-UHFFFAOYSA-N	0	3	140.211	0.603	1	30		ACEFHN
CN1CCC(O)(C#CC(C)(C)O)CC1	169343470	171214048	/nfs/dbraw/zinc/21/40/48/171214048.db2.gz	LUTKNMZBXBBYSD-UHFFFAOYSA-N	0	3	197.278	0.217	1	30		ACEFHN
C[n+]1cccc(/C=N/[O-])c1	17139180	171223113	/nfs/dbraw/zinc/22/31/13/171223113.db2.gz	SPYJUIMDKHYNQY-VMPITWQZSA-O	0	3	137.162	0.319	1	30		ACEFHN
C[N+](N)(CC(=O)[O-])Cc1ccccc1	98209169	717142088	/nfs/dbraw/zinc/14/20/88/717142088.db2.gz	NDSXGEJMQJHFMW-UHFFFAOYSA-O	0	3	195.242	0.592	1	30	in-vitro	ACEFHN