smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N/N=C1/C2CN3CC1(c1ccc([N+](=O)[O-])cc1)C[N@@H+](C2)CC3	ZINC000005542063	181255131	/nfs/dbraw/zinc/25/51/31/181255131.db2.gz	ONFJPDDOPCLAIT-VKAVYKQESA-N	1	1	301.350	0.408	1	30		DCEFMO
Cc1nc(CN(C)[C@@H]2CC[N@H+](CC(=O)N(C)CCC#N)C2)no1	ZINC000078891234	526844382	/nfs/dbraw/zinc/84/43/82/526844382.db2.gz	PHXNUXBSVFXLJP-CYBMUJFWSA-N	1	1	320.397	0.256	1	30		DCEFMO
Cc1nc(CN(C)[C@@H]2CC[N@@H+](CC(=O)N(C)CCC#N)C2)no1	ZINC000078891234	526844389	/nfs/dbraw/zinc/84/43/89/526844389.db2.gz	PHXNUXBSVFXLJP-CYBMUJFWSA-N	1	1	320.397	0.256	1	30		DCEFMO
N=C(N)NN=Cc1ccc(-c2ccc(C=NNC(N)=[NH2+])cc2)cc1	ZINC000043393822	183359027	/nfs/dbraw/zinc/35/90/27/183359027.db2.gz	MYDAQHDAAORHJC-VGENTYGXSA-N	1	1	322.376	0.778	1	30		DCEFMO
N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)N1Cc2ccccc2C1	ZINC000040429368	183065803	/nfs/dbraw/zinc/06/58/03/183065803.db2.gz	VWKRRCNHGXGMJQ-GJZGRUSLSA-N	1	1	312.373	0.761	1	30		DCEFMO
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000005966751	181302239	/nfs/dbraw/zinc/30/22/39/181302239.db2.gz	CZFLZQNGKYPMPO-FABPZWMKSA-N	1	1	313.353	0.921	1	30		DCEFMO
COCCNC(=S)N/[NH+]=C\c1ccc(N2CCOCC2)cc1	ZINC000033410404	523931924	/nfs/dbraw/zinc/93/19/24/523931924.db2.gz	QXXQYGGGPMJCFG-ATVHPVEESA-N	1	1	322.434	0.968	1	30		DCEFMO
C/[NH+]=C(/NNS(=O)(=O)c1ccc(OC)cc1)c1ccncc1	ZINC000040860062	183143394	/nfs/dbraw/zinc/14/33/94/183143394.db2.gz	VUYVMODEYGNFPA-UHFFFAOYSA-N	1	1	320.374	0.950	1	30		DCEFMO
Cc1ccc(NN=C(C(N)=S)C(=O)N2CC[NH+](C)CC2)cc1	ZINC000025173189	415157949	/nfs/dbraw/zinc/15/79/49/415157949.db2.gz	WTEULNXHLJOJGW-QGOAFFKASA-N	1	1	319.434	0.823	2	30		DCEFMO
[O-]/N=C/c1cccc[n+]1COC[n+]1ccc(/C=N/O)c(F)c1	ZINC000040898191	183147063	/nfs/dbraw/zinc/14/70/63/183147063.db2.gz	BECKNQTWEPFSDL-UHFFFAOYSA-P	1	1	306.297	0.649	1	30		DCEFMO
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)NO	ZINC000072119792	191040328	/nfs/dbraw/zinc/04/03/28/191040328.db2.gz	ANDNMNSKSIUAFT-STQMWFEESA-N	1	1	323.418	0.444	1	30		DCEFMO
Cc1cccc(NN=C(C(N)=S)C(=O)N2CC[NH+](C)CC2)c1	ZINC000025175338	524528786	/nfs/dbraw/zinc/52/87/86/524528786.db2.gz	ZCZMBTNEZSBNLP-AQTBWJFISA-N	1	1	319.434	0.823	2	30		DCEFMO
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000027857997	182493474	/nfs/dbraw/zinc/49/34/74/182493474.db2.gz	CZFLZQNGKYPMPO-VCQRHZAVSA-N	1	1	313.353	0.921	1	30		DCEFMO
Cc1nc(CN(C)[C@H]2CC[N@H+](CC(=O)N(C)CCC#N)C2)no1	ZINC000078891242	526845559	/nfs/dbraw/zinc/84/55/59/526845559.db2.gz	PHXNUXBSVFXLJP-ZDUSSCGKSA-N	1	1	320.397	0.256	1	30		DCEFMO
Cc1nc(CN(C)[C@H]2CC[N@@H+](CC(=O)N(C)CCC#N)C2)no1	ZINC000078891242	526845564	/nfs/dbraw/zinc/84/55/64/526845564.db2.gz	PHXNUXBSVFXLJP-ZDUSSCGKSA-N	1	1	320.397	0.256	1	30		DCEFMO
C[NH+]1CCN(C(=O)C(=NNc2ccc(F)cc2)C(N)=S)CC1	ZINC000025173156	523866492	/nfs/dbraw/zinc/86/64/92/523866492.db2.gz	YDFMZNUHCKDJKK-PDGQHHTCSA-N	1	1	323.397	0.654	2	30		DCEFMO
COc1c2c(cc3c1C[N@H+]1CC[C@@]34[C@@H]3O[C@@H]3[C@@H](O)C[C@H]14)OCO2	ZINC000095910228	560058981	/nfs/dbraw/zinc/05/89/81/560058981.db2.gz	HHEOZJCKMANJQV-BFOVYPLBSA-N	1	1	317.341	0.782	1	30	biogenic,in-vitro	DCEFMO
C[N@H+]1[C@@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000031500618	560089611	/nfs/dbraw/zinc/08/96/11/560089611.db2.gz	JEJREKXHLFEVHN-IUKBGVIMSA-N	1	1	319.357	0.022	1	30	biogenic,in-vitro	DCEFMO
C[N@@H+]1[C@@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000031500618	560089613	/nfs/dbraw/zinc/08/96/13/560089613.db2.gz	JEJREKXHLFEVHN-IUKBGVIMSA-N	1	1	319.357	0.022	1	30	biogenic,in-vitro	DCEFMO