smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOC(=O)C([N+]#N)=C(O)CC(C)C	ZINC000005940908	187363840	/nfs/dbraw/zinc/36/38/40/187363840.db2.gz	IHZSLVDHUVJLRM-UHFFFAOYSA-N	1	2	208.217	0.449	1	30		BCEFLO
C[C@@H]1CCC(=O)N1CC#CCn1cc[nH+]c1	ZINC000013823284	176061254	/nfs/dbraw/zinc/06/12/54/176061254.db2.gz	ZIZMHFOQFPEWMH-LLVKDONJSA-N	1	2	217.272	0.897	1	30		BCEFLO
NC(=[NH2+])NC(=O)c1ccc(-c2ccc(N)cc2)o1	ZINC000013642679	181323415	/nfs/dbraw/zinc/32/34/15/181323415.db2.gz	JKQFYJAYVQJFCP-UHFFFAOYSA-N	1	2	244.254	0.942	1	30		BCEFLO
NC(=[NH2+])NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	ZINC000013864210	181322936	/nfs/dbraw/zinc/32/29/36/181322936.db2.gz	YNOFKCOXMGGKEF-BDAKNGLRSA-N	1	2	221.235	0.729	1	30		BCEFLO
COc1ccccc1C=NNC(=[NH2+])NO	ZINC000017214206	175315565	/nfs/dbraw/zinc/31/55/65/175315565.db2.gz	FZHXWDYLQJHDPG-IZZDOVSWSA-N	1	2	208.221	0.532	1	30		BCEFLO
NC(=[NH2+])NC(=O)c1ccc(-c2ccccc2N)o1	ZINC000013642643	181323388	/nfs/dbraw/zinc/32/33/88/181323388.db2.gz	HZBCBUSCPHAICY-UHFFFAOYSA-N	1	2	244.254	0.942	1	30		BCEFLO
CC(=O)N(C)CC#CC[N@@H+]1CC[C@H](F)C1	ZINC000026018986	187207151	/nfs/dbraw/zinc/20/71/51/187207151.db2.gz	XZLDSVRVLHGPRF-NSHDSACASA-N	1	2	212.268	0.512	1	30		BCEFLO
CC(=O)N(C)CC#CC[N@H+]1CC[C@H](F)C1	ZINC000026018986	187207153	/nfs/dbraw/zinc/20/71/53/187207153.db2.gz	XZLDSVRVLHGPRF-NSHDSACASA-N	1	2	212.268	0.512	1	30		BCEFLO
CN=C(NC#N)NC[C@H]1CC[C@@H](c2c[nH]c[nH+]2)O1	ZINC000013524084	187251077	/nfs/dbraw/zinc/25/10/77/187251077.db2.gz	CCOQWVUQXNRKKP-SCZZXKLOSA-N	1	2	248.290	0.276	1	30		BCEFLO
CN=C(NC#N)NC[C@H]1CC[C@@H](c2c[nH+]c[nH]2)O1	ZINC000013524084	187251078	/nfs/dbraw/zinc/25/10/78/187251078.db2.gz	CCOQWVUQXNRKKP-SCZZXKLOSA-N	1	2	248.290	0.276	1	30		BCEFLO
N/C(C[N@@H+]1CCNc2ccccc2C1)=N\O	ZINC000169316916	181182294	/nfs/dbraw/zinc/18/22/94/181182294.db2.gz	VVRCDRKDJVCDJX-UHFFFAOYSA-N	1	2	220.276	0.661	1	30		BCEFLO
N/C(C[N@H+]1CCNc2ccccc2C1)=N\O	ZINC000169316916	181182295	/nfs/dbraw/zinc/18/22/95/181182295.db2.gz	VVRCDRKDJVCDJX-UHFFFAOYSA-N	1	2	220.276	0.661	1	30		BCEFLO
COc1cccc2n[nH]c([NH+]=C3NCCN3)c21	ZINC000066165968	175298478	/nfs/dbraw/zinc/29/84/78/175298478.db2.gz	ZWEDMFFFSFCIQM-UHFFFAOYSA-N	1	2	231.259	0.752	1	30		BCEFLO
CC(=O)N(C)[C@H](C)C#CCn1cc[nH+]c1	ZINC000013823303	187363798	/nfs/dbraw/zinc/36/37/98/187363798.db2.gz	VTRQYPIGESJYIB-SNVBAGLBSA-N	1	2	205.261	0.753	1	30		BCEFLO
NC(=[NH2+])NC(=O)c1oc(-c2ccccc2)cc1N	ZINC000028822419	181322586	/nfs/dbraw/zinc/32/25/86/181322586.db2.gz	FQAUWFQVTLTRCA-UHFFFAOYSA-N	1	2	244.254	0.942	1	30		BCEFLO
NC(=[NH2+])NC(=O)c1ccc(-c2cccc(N)c2)o1	ZINC000013642665	181323298	/nfs/dbraw/zinc/32/32/98/181323298.db2.gz	XGBFKWDZNPUSGV-UHFFFAOYSA-N	1	2	244.254	0.942	1	30		BCEFLO
CCOC(=O)N(C)CC#CCn1cc[nH+]c1	ZINC000013823337	170237952	/nfs/dbraw/zinc/23/79/52/170237952.db2.gz	SEVJBVUPQLNSOW-UHFFFAOYSA-N	1	2	221.260	0.975	1	30		BCEFLO
CCOC(=O)[C@@](CC)(Cc1c[nH+]c[nH]1)[N+](=O)[O-]	ZINC000169318645	170262208	/nfs/dbraw/zinc/26/22/08/170262208.db2.gz	ILXVNBUAXMWBIB-SNVBAGLBSA-N	1	2	241.247	0.941	1	30		BCEFLO
CCOC(=O)[C@@](CC)(Cc1c[nH]c[nH+]1)[N+](=O)[O-]	ZINC000169318645	170262210	/nfs/dbraw/zinc/26/22/10/170262210.db2.gz	ILXVNBUAXMWBIB-SNVBAGLBSA-N	1	2	241.247	0.941	1	30		BCEFLO
[NH2+]=C(NO[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1	ZINC000205417228	368414373	/nfs/dbraw/zinc/41/43/73/368414373.db2.gz	FEPDDINHPRJQCJ-UHFFFAOYSA-N	1	2	241.163	0.254	2	30		BCEFLO
COc1cccc(OC)c1C=NNC(=[NH2+])NO	ZINC000040698167	175282008	/nfs/dbraw/zinc/28/20/08/175282008.db2.gz	BYLUZILQVUDOPQ-WUXMJOGZSA-N	1	2	238.247	0.541	1	30		BCEFLO
CCOC(=O)[C@](CC)(Cc1c[nH+]c[nH]1)[N+](=O)[O-]	ZINC000169318646	170286160	/nfs/dbraw/zinc/28/61/60/170286160.db2.gz	ILXVNBUAXMWBIB-JTQLQIEISA-N	1	2	241.247	0.941	1	30		BCEFLO
CCOC(=O)[C@](CC)(Cc1c[nH]c[nH+]1)[N+](=O)[O-]	ZINC000169318646	170286163	/nfs/dbraw/zinc/28/61/63/170286163.db2.gz	ILXVNBUAXMWBIB-JTQLQIEISA-N	1	2	241.247	0.941	1	30		BCEFLO
CN1CCN(CC#CCn2cc[nH+]c2)C1=O	ZINC000001894103	173076920	/nfs/dbraw/zinc/07/69/20/173076920.db2.gz	WRAVYIWODZMRMX-UHFFFAOYSA-N	1	2	218.260	0.254	1	30		BCEFLO
C[NH+]1CCN(c2ncc(C(=O)NO)s2)CC1	ZINC000028963562	173096451	/nfs/dbraw/zinc/09/64/51/173096451.db2.gz	VGEMTTAUJZRGRU-UHFFFAOYSA-N	1	2	242.304	0.014	1	30		BCEFLO
C[C@H]1CCC(=O)N1CC#CCn1cc[nH+]c1	ZINC000013823286	177068861	/nfs/dbraw/zinc/06/88/61/177068861.db2.gz	ZIZMHFOQFPEWMH-NSHDSACASA-N	1	2	217.272	0.897	1	30		BCEFLO
CN(C)C(=S)C#CC(C)(C)[NH+]1CCOCC1	ZINC000040428705	172394156	/nfs/dbraw/zinc/39/41/56/172394156.db2.gz	NCCXEMOCOVANHV-UHFFFAOYSA-N	1	2	240.372	0.990	1	30		BCEFLO