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+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC=O)[C@H]3SC2)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	ZINC000003934407	561688221	/nfs/dbraw/zinc/68/82/21/561688221.db2.gz	AVOYRYPUOAKYMY-HOYKHHGWSA-O	-1	0	610.591	0.582	1	5		KCBFRM
O=C([O-])[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000014969789	561750850	/nfs/dbraw/zinc/75/08/50/561750850.db2.gz	SZADSWXBALAYGO-OALUTQOASA-N	-1	0	519.536	0.817	1	5		KCBFRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](OCCCCC(=O)NCc2cc3ccccc3c3ccccc23)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000026846668	561826614	/nfs/dbraw/zinc/82/66/14/561826614.db2.gz	JTXJZKMZZTXZPN-LYJHEZCPSA-N	-1	0	598.649	0.946	1	5		KCBFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=S)N[C@@H](O)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)s1	ZINC000028373335	561918706	/nfs/dbraw/zinc/91/87/06/561918706.db2.gz	IBIQLEWQPHHHEE-KBPBESRZSA-N	-1	0	575.632	0.233	1	5		KCBFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=S)N[C@H](O)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)s1	ZINC000028373343	561918760	/nfs/dbraw/zinc/91/87/60/561918760.db2.gz	IBIQLEWQPHHHEE-UONOGXRCSA-N	-1	0	575.632	0.233	1	5		KCBFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=S)N[C@@H](O)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)s1	ZINC000028373350	561918767	/nfs/dbraw/zinc/91/87/67/561918767.db2.gz	IBIQLEWQPHHHEE-KGLIPLIRSA-N	-1	0	575.632	0.233	1	5		KCBFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=S)N[C@H](O)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)s1	ZINC000028373358	561918719	/nfs/dbraw/zinc/91/87/19/561918719.db2.gz	IBIQLEWQPHHHEE-ZIAGYGMSSA-N	-1	0	575.632	0.233	1	5		KCBFRM
NC(=[NH2+])N1CCN(c2ccc(C(=O)NC[C@H](NS(=O)(=O)c3c([O-])ccc4ccccc43)C(=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000028526189	561931971	/nfs/dbraw/zinc/93/19/71/561931971.db2.gz	JQVNOQWITDASST-SFHVURJKSA-N	-1	0	585.599	0.631	1	5		KCBFRM
O=C([O-])C[NH2+][C@H](Cc1ccc(Nc2ccc([N+](=O)[O-])c3nonc32)cc1)CN1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CC1	ZINC000029054666	561994668	/nfs/dbraw/zinc/99/46/68/561994668.db2.gz	GGDXBVUWIMSMKH-HXUWFJFHSA-N	-1	0	614.616	0.549	1	5		KCBFRM
O=C([O-])C[NH2+][C@@H](Cc1ccc(Nc2ccc([N+](=O)[O-])c3nonc32)cc1)CN1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CC1	ZINC000029054671	561994760	/nfs/dbraw/zinc/99/47/60/561994760.db2.gz	GGDXBVUWIMSMKH-FQEVSTJZSA-N	-1	0	614.616	0.549	1	5		KCBFRM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(OCc4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)c([N+](=O)[O-])c4)cc2cc1C3	ZINC000029134649	562004199	/nfs/dbraw/zinc/00/41/99/562004199.db2.gz	WIAVRCLRWOVZQN-YMFPQBJKSA-N	-1	0	691.602	0.838	1	5		KCBFRM
O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)NCCc4ccncc4)c3)cc21	ZINC000036338520	562057003	/nfs/dbraw/zinc/05/70/03/562057003.db2.gz	IZRSJUXQYXKNIW-UHFFFAOYSA-N	-1	0	507.463	0.910	1	5		KCBFRM
O=C([O-])[C@@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4[nH]cnc4c(OCc4ccccc4)n3)cc2[N+](=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000044305615	562653493	/nfs/dbraw/zinc/65/34/93/562653493.db2.gz	JAPHHQSDPVWFGW-PYJXJXBRSA-N	-1	0	612.508	0.860	1	5		KCBFRM
O=C([O-])[C@@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4[nH]cnc4c(OCc4ccccc4)n3)cc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000044305619	562653524	/nfs/dbraw/zinc/65/35/24/562653524.db2.gz	JAPHHQSDPVWFGW-AIBQHXCESA-N	-1	0	612.508	0.860	1	5		KCBFRM
O=C([O-])[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4[nH]cnc4c(OCc4ccccc4)n3)cc2[N+](=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000044305622	562653497	/nfs/dbraw/zinc/65/34/97/562653497.db2.gz	JAPHHQSDPVWFGW-WDDJOWQOSA-N	-1	0	612.508	0.860	1	5		KCBFRM
O=C([O-])[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3nc4[nH]cnc4c(OCc4ccccc4)n3)cc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000044305625	562653511	/nfs/dbraw/zinc/65/35/11/562653511.db2.gz	JAPHHQSDPVWFGW-JZBNULMRSA-N	-1	0	612.508	0.860	1	5		KCBFRM
CC(=O)Nc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(N)=O)C(C)C)ccc1[N+](=O)[O-]	ZINC000049775366	562679018	/nfs/dbraw/zinc/67/90/18/562679018.db2.gz	HWYGQSSOWGIQGE-ZAAXVRCTSA-N	-1	0	548.553	0.134	1	5		KCBFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccccc1N)C(C)C)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049841274	562688181	/nfs/dbraw/zinc/68/81/81/562688181.db2.gz	ZWRMQHNRFQOXIG-CXZWWHDOSA-N	-1	0	684.751	0.002	1	5		KCBFRM
CC(C)C[C@H](NC(=O)CNC(=O)c1ccccc1N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(N)=O	ZINC000049841555	562688488	/nfs/dbraw/zinc/68/84/88/562688488.db2.gz	CUTQWBILVNWJFF-QKDODKLFSA-N	-1	0	718.768	0.200	1	5		KCBFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(COC(=O)Nc4ccccc4[N+](=O)[O-])nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000084587756	562743538	/nfs/dbraw/zinc/74/35/38/562743538.db2.gz	SIUGBLFANZNXTA-CLBHIWRBSA-N	-1	0	696.573	0.390	1	5		KCBFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CNc4sc(C(C)=O)cc4[N+](=O)[O-])nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000084616400	562744605	/nfs/dbraw/zinc/74/46/05/562744605.db2.gz	PXBUWIJEUIPIJX-BIPMMJSASA-N	-1	0	700.630	0.518	1	5		KCBFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(CNC(=O)Nc4csc([N+](=O)[O-])c4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O	ZINC000084619506	562745253	/nfs/dbraw/zinc/74/52/53/562745253.db2.gz	GHZTYGNNSDGJBT-WKLULFFWSA-N	-1	0	701.618	0.025	1	5		KCBFRM
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c21)OCO3	ZINC000095909651	291666993	/nfs/dbraw/zinc/66/69/93/291666993.db2.gz	GMKHAVDYTAXBIY-UKFDBNNRSA-N	-1	0	519.415	0.515	1	5	biogenic,in-vitro	KCBFRM
COc1c([O-])cc2c(=O)oc3c(OC)c(O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c43	ZINC000095910764	560058394	/nfs/dbraw/zinc/05/83/94/560058394.db2.gz	UFGVLQGZCBHNDK-QZELAMJNSA-N	-1	0	504.400	0.602	1	5	biogenic,in-vitro	KCBFRM
COc1cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)c([O-])cc4c(=O)oc(c1O)c2c43	ZINC000095913624	560056523	/nfs/dbraw/zinc/05/65/23/560056523.db2.gz	JFIWHMRRJGPZEK-LYRFOVKVSA-N	-1	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRM
COc1cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)c([O-])cc4c(=O)oc(c1O)c2c43	ZINC000095913625	291670047	/nfs/dbraw/zinc/67/00/47/291670047.db2.gz	ILOSVJPHSSUARJ-DIAYPIKYSA-N	-1	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)[C@H]2SC1	ZINC000096935496	562804102	/nfs/dbraw/zinc/80/41/02/562804102.db2.gz	VJZHYBAQOACZAV-WIYYLYMNSA-N	-1	0	537.526	0.158	1	5		KCBFRM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000105507976	562825336	/nfs/dbraw/zinc/82/53/36/562825336.db2.gz	PEOVXWAHIDXYLT-QZDOHJIMSA-N	-1	0	514.413	0.338	1	5		KCBFRM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000105507982	562825343	/nfs/dbraw/zinc/82/53/43/562825343.db2.gz	PEOVXWAHIDXYLT-XNIJJKJLSA-N	-1	0	514.413	0.338	1	5		KCBFRM
O=C(CC(=O)Nn1c(=O)c2ccc3c(=O)n(NC(=O)CC(=O)Nc4nccs4)c(=O)c4ccc(c1=O)c2c34)Nc1nccs1	ZINC000150559284	562844829	/nfs/dbraw/zinc/84/48/29/562844829.db2.gz	JIFIIUOAEVXKHR-UHFFFAOYSA-N	-1	0	632.596	0.176	1	5		KCBFRM
CC[C@H](C)[C@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O	ZINC000008691270	561707983	/nfs/dbraw/zinc/70/79/83/561707983.db2.gz	YCBLBBKDJLTUSW-ZHBCMPEGSA-N	-1	0	618.385	0.089	3	5		KCBFRM
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC1=O	ZINC000008691271	561707991	/nfs/dbraw/zinc/70/79/91/561707991.db2.gz	YCBLBBKDJLTUSW-KXLSUUCQSA-N	-1	0	618.385	0.089	3	5		KCBFRM
CC[C@H](C)[C@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@H](C(N)=O)NC1=O	ZINC000008691272	561707964	/nfs/dbraw/zinc/70/79/64/561707964.db2.gz	YCBLBBKDJLTUSW-BMSYFLBISA-N	-1	0	618.385	0.089	3	5		KCBFRM
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@H](C(N)=O)NC1=O	ZINC000008691273	561707942	/nfs/dbraw/zinc/70/79/42/561707942.db2.gz	YCBLBBKDJLTUSW-JAXMGHNFSA-N	-1	0	618.385	0.089	3	5		KCBFRM
C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC1=O	ZINC000008692062	561708178	/nfs/dbraw/zinc/70/81/78/561708178.db2.gz	AVKNZWUJFABSRF-LKTVYLICSA-N	-1	0	618.385	0.233	3	5		KCBFRM
CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC1=O	ZINC000008829332	561708469	/nfs/dbraw/zinc/70/84/69/561708469.db2.gz	YGOHUYTXVKNZTG-DZKIICNBSA-N	-1	0	619.369	0.056	3	5		KCBFRM