smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@@H+]1CC[C@H]2c3cccc(C(N)=O)c3CC[C@@H]21	ZINC000040461386	174270413	/nfs/dbraw/zinc/27/04/13/174270413.db2.gz	ITRJBWXLLLCDGV-ZFWWWQNUSA-N	1	1	256.349	2.076	1	30		CEEFMO
N#Cc1nc2ccc3c(nnn3-c3cc[nH+]cc3)c2s1	ZINC000045285754	175353537	/nfs/dbraw/zinc/35/35/37/175353537.db2.gz	ONZZAZYOHRBZSA-UHFFFAOYSA-N	1	1	278.300	2.297	1	30		CEEFMO
CC(C)CN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000096063830	185083713	/nfs/dbraw/zinc/08/37/13/185083713.db2.gz	ILQJANXGEUTJOO-DLBZAZTESA-N	1	1	297.402	2.389	1	30		CEEFMO
CC(C)n1nc(-c2ccc(C#N)c([O-])c2)c2c1ncnc2N	ZINC000008581948	170341994	/nfs/dbraw/zinc/34/19/94/170341994.db2.gz	DHYADLCEAXMYPS-UHFFFAOYSA-N	1	1	294.318	2.234	1	30		CEEFMO
C[N@H+]1CCOC[C@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045358461	175362399	/nfs/dbraw/zinc/36/23/99/175362399.db2.gz	VKYCMXJDUKFFRU-CQSZACIVSA-N	1	1	269.348	2.303	1	30		CEEFMO
C=CC[N@@H+]1CC[C@@H]2c3cccc(C(N)=O)c3CC[C@@H]21	ZINC000040461387	174270791	/nfs/dbraw/zinc/27/07/91/174270791.db2.gz	ITRJBWXLLLCDGV-HIFRSBDPSA-N	1	1	256.349	2.076	1	30		CEEFMO
C#CCC[N@@H+]1CC[C@]2(O)c3cc(O)ccc3C[C@H]1C2(C)C	ZINC000005765454	170138414	/nfs/dbraw/zinc/13/84/14/170138414.db2.gz	YEFFVIUQXXNVGG-WMZOPIPTSA-N	1	1	285.387	2.260	1	30	in-man	CEEFMO
C(#CC1=C[C@H]([NH+]2CCOCC2)CCC1)c1ccccn1	ZINC000095607706	185015940	/nfs/dbraw/zinc/01/59/40/185015940.db2.gz	MCJNQTKTSWIMGK-QGZVFWFLSA-N	1	1	268.360	2.244	1	30		CEEFMO
C#CC[NH+](CC#C)[C@@H]1C[C@@H](OC(C)=O)c2ccccc21	ZINC000095591282	185013722	/nfs/dbraw/zinc/01/37/22/185013722.db2.gz	VJRUUJPBCGJWQR-IAGOWNOFSA-N	1	1	267.328	2.304	1	30		CEEFMO
C(=NNC1=[NH+]CCN1)c1c2ccccc2nc2ccccc21	ZINC000006117628	170177261	/nfs/dbraw/zinc/17/72/61/170177261.db2.gz	UNPPDPYHXWRDFG-RGVLZGJSSA-N	1	1	289.342	2.271	1	30		CEEFMO
N#CCC[NH+]1CCC(n2cnc3cnc4[nH]ccc4c32)CC1	ZINC000095572516	185010430	/nfs/dbraw/zinc/01/04/30/185010430.db2.gz	ACNVABWWXNLKFC-UHFFFAOYSA-N	1	1	294.362	2.463	1	30		CEEFMO
Cc1[nH+]ccn1/C(=N\O)c1cccnc1OCC(C)C	ZINC000072182049	176335143	/nfs/dbraw/zinc/33/51/43/176335143.db2.gz	UWIKHKRFBLHNQI-LGMDPLHJSA-N	1	1	274.324	2.305	1	30		CEEFMO
C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)CC1(C)C	ZINC000005853585	170147482	/nfs/dbraw/zinc/14/74/82/170147482.db2.gz	PQDRSPKBJZPNRP-UHFFFAOYSA-N	1	1	271.364	2.500	1	30		CEEFMO
C#C/C=C/C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C	ZINC000006495335	170206999	/nfs/dbraw/zinc/20/69/99/170206999.db2.gz	ZDQLRHRJCDBSNV-ITKZLYELSA-N	1	1	267.332	2.135	1	30		CEEFMO
C#C/C=C/C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C	ZINC000006495335	170207000	/nfs/dbraw/zinc/20/70/00/170207000.db2.gz	ZDQLRHRJCDBSNV-ITKZLYELSA-N	1	1	267.332	2.135	1	30		CEEFMO
Cc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1	ZINC000029409194	717118554	/nfs/dbraw/zinc/11/85/54/717118554.db2.gz	YFVPGWAGJHZAAZ-UHFFFAOYSA-O	1	1	281.401	2.405	1	30		CEEFMO
C(#CC1=C[C@@H]([NH+]2CCOCC2)CCC1)c1ccccn1	ZINC000095607707	185016483	/nfs/dbraw/zinc/01/64/83/185016483.db2.gz	MCJNQTKTSWIMGK-KRWDZBQOSA-N	1	1	268.360	2.244	1	30		CEEFMO
C#CC[NH+](CC#C)[C@@H]1C[C@H](OC(C)=O)c2ccccc21	ZINC000095586826	185011977	/nfs/dbraw/zinc/01/19/77/185011977.db2.gz	VJRUUJPBCGJWQR-SJORKVTESA-N	1	1	267.328	2.304	1	30		CEEFMO
N#Cc1cccc(C(=O)N2CC[C@H]3[C@@H]2CC[N@H+]3CC2CC2)c1	ZINC000299842452	268237230	/nfs/dbraw/zinc/23/72/30/268237230.db2.gz	GNJGCSJVPNSGQS-IRXDYDNUSA-N	1	1	295.386	2.257	1	30		CEEFMO
C#C/C=C/C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C	ZINC000006488702	170205285	/nfs/dbraw/zinc/20/52/85/170205285.db2.gz	ZDQLRHRJCDBSNV-ZYOFXKKJSA-N	1	1	267.332	2.135	1	30		CEEFMO
C#C/C=C/C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C	ZINC000006488702	170205286	/nfs/dbraw/zinc/20/52/86/170205286.db2.gz	ZDQLRHRJCDBSNV-ZYOFXKKJSA-N	1	1	267.332	2.135	1	30		CEEFMO
NC(=[NH2+])Nc1nc(-c2cc3ccccc3[nH]2)cs1	ZINC000027633198	171525030	/nfs/dbraw/zinc/52/50/30/171525030.db2.gz	XZOUXXHHEXFBCU-UHFFFAOYSA-N	1	1	257.322	2.196	1	30		CEEFMO
C#Cc1c[nH]c(C[NH+]2CCN(c3ccccc3)CC2)c1	ZINC000013443850	136378654	/nfs/dbraw/zinc/37/86/54/136378654.db2.gz	VOPNYIHLMCVSPL-UHFFFAOYSA-N	1	1	265.360	2.318	1	30		CEEFMO
C=CC[NH+]1CCN(c2nc3cccnc3n3cccc23)CC1	ZINC000013762456	136378722	/nfs/dbraw/zinc/37/87/22/136378722.db2.gz	WJOCTGQTKHSAJN-UHFFFAOYSA-N	1	1	293.374	2.191	1	30		CEEFMO
C[N@H+]1CCOC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045358459	175362641	/nfs/dbraw/zinc/36/26/41/175362641.db2.gz	VKYCMXJDUKFFRU-AWEZNQCLSA-N	1	1	269.348	2.303	1	30		CEEFMO
CC(C)(C)[N@@H+](CCO)CCC(=O)c1ccc(C#N)cc1	ZINC000045386255	175372083	/nfs/dbraw/zinc/37/20/83/175372083.db2.gz	YZZMALYLDXYKQQ-UHFFFAOYSA-N	1	1	274.364	2.224	1	30		CEEFMO