smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/[O-])c1	ZINC000004690765	357761445	/nfs/dbraw/zinc/76/14/45/357761445.db2.gz	YZRIURQYCIFSOM-YCRREMRBSA-N	-2	0	261.031	1.871	50	30		CDEARL
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-]	ZINC000001682475	355947124	/nfs/dbraw/zinc/94/71/24/355947124.db2.gz	AXRSOGFYDSXLQX-UHFFFAOYSA-N	-2	0	290.062	1.697	50	30	in-vitro	CDEARL
O=C([O-])CCC(=NN=c1ccc2ccccc2[nH]1)C(=O)[O-]	ZINC000020605919	171267092	/nfs/dbraw/zinc/26/70/92/171267092.db2.gz	HWUXDQBWGFJVCS-LFIBNONCSA-N	-2	0	287.275	1.952	50	30		CDEARL
Cc1n[n-]c(=S)n(N=Cc2ccc(C(=O)[O-])cc2)c1=O	ZINC000006685089	302475844	/nfs/dbraw/zinc/47/58/44/302475844.db2.gz	WTYURLVRABYZCH-AWNIVKPZSA-N	-2	0	290.304	1.190	50	30		CDEARL
O=C([O-])COc1ccc(/C=N/O)cc1Br	ZINC000000476684	367046626	/nfs/dbraw/zinc/04/66/26/367046626.db2.gz	XMHMRZFTVRGUGS-NYYWCZLTSA-N	-2	0	274.070	1.721	50	30		CDEARL
Cc1cc(=NNC(=CC(=O)[O-])C(=O)[O-])c2ccccc2[nH]1	ZINC000005377284	301330708	/nfs/dbraw/zinc/33/07/08/301330708.db2.gz	ZASVYFWSVSCKEV-ATVHPVEESA-N	-2	0	287.275	1.870	50	30		CDEARL
C=C(C)CSc1nc(C)c(CC(=O)[O-])c(=O)[nH]1	ZINC000006493693	170206810	/nfs/dbraw/zinc/20/68/10/170206810.db2.gz	AAAHIZLNVFXFGF-UHFFFAOYSA-N	-2	0	254.311	1.374	50	30		CDEARL
N#Cc1c(SCC(=O)[O-])[n-]c(=O)cc1C(F)(F)F	ZINC000003440457	303178063	/nfs/dbraw/zinc/17/80/63/303178063.db2.gz	BCKNFHHFPMZJJF-UHFFFAOYSA-N	-2	0	278.211	1.442	50	30		CDEARL
O=C([O-])CCC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000003898485	304043272	/nfs/dbraw/zinc/04/32/72/304043272.db2.gz	JCSHJOVLJPJVLY-LCYFTJDESA-N	-2	0	281.224	1.312	50	30		CDEARL
NC(=CC(=O)c1c([O-])c(F)c(F)c(F)c1F)C(=O)[O-]	ZINC000100429602	397770512	/nfs/dbraw/zinc/77/05/12/397770512.db2.gz	GBRNPLYJAUYZNC-OWOJBTEDSA-N	-2	0	279.145	1.059	50	30		CDEARL
[O-]/N=C1\CC/C(=N/[O-])c2nn(-c3ccccc3)nc21	ZINC000100342050	358827976	/nfs/dbraw/zinc/82/79/76/358827976.db2.gz	ISMAEHNPPOOFBE-CKOAPEAFSA-N	-2	0	257.253	1.418	50	30		CDEARL
Cc1nnc(NN=Cc2ccccc2C(=O)[O-])[n-]c1=O	ZINC000015015609	356404061	/nfs/dbraw/zinc/40/40/61/356404061.db2.gz	YUGQAWQXLQDMNM-AWNIVKPZSA-N	-2	0	273.252	1.030	50	30		CDEARL
CC(C)(C)c1nnc(NN=Cc2ccccc2O)[n-]c1=O	ZINC000004136556	375889295	/nfs/dbraw/zinc/88/92/95/375889295.db2.gz	FVCRTPXUMRASEQ-OVCLIPMQSA-N	-2	0	287.323	1.614	50	30		CDEARL
COc1cc([N+](=O)[O-])cc(/C=N/CCC(=O)[O-])c1[O-]	ZINC000003091549	356760320	/nfs/dbraw/zinc/76/03/20/356760320.db2.gz	DQVCXWITFSWJQZ-WUXMJOGZSA-N	-2	0	268.225	1.203	50	30		CDEARL
Cc1[n-]n(C)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000101389341	391779086	/nfs/dbraw/zinc/77/90/86/391779086.db2.gz	AMMHUNGVGWNOHT-GXDHUFHOSA-N	-2	0	260.253	1.001	50	30		CDEARL
CC1(C)CC(=O)C([C@H](CC(=O)[O-])C(=O)[O-])C(=O)C1	ZINC000004816156	280890524	/nfs/dbraw/zinc/89/05/24/280890524.db2.gz	AYLCMDOUMNVYJS-LURJTMIESA-N	-2	0	256.254	1.363	50	30		CDEARL
O=P([O-])([O-])C(F)(F)C(F)(F)C(F)(F)F	ZINC000005494302	534855714	/nfs/dbraw/zinc/85/57/14/534855714.db2.gz	XOCOKKRWJNSWQZ-UHFFFAOYSA-N	-2	0	250.006	1.955	50	30		CDEARL
N#Cc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000013482057	303187263	/nfs/dbraw/zinc/18/72/63/303187263.db2.gz	RLFLBMBTRSGZJM-WAYWQWQTSA-N	-2	0	284.231	1.426	50	30		CDEARL
N#Cc1c([O-])[n-]c(=O)c2c(=N)oc3ccc(Cl)cc3c12	ZINC000100237320	303177590	/nfs/dbraw/zinc/17/75/90/303177590.db2.gz	OKCNACDPDSQZSE-UHFFFAOYSA-N	-2	0	287.662	1.984	50	30		CDEARL
N#C[C@@]12C(=C([O-])c3cccs3)[C@]1(C#N)C(=O)[N-]C2=O	ZINC000036559007	342567207	/nfs/dbraw/zinc/56/72/07/342567207.db2.gz	XUHHHOSXNZNZJH-VTYGSRLXSA-N	-2	0	271.257	1.077	50	30		CDEARL
COc1c(F)c(F)c(C([O-])=CC(=O)C(=O)[O-])c(F)c1F	ZINC000100293401	356125674	/nfs/dbraw/zinc/12/56/74/356125674.db2.gz	YMDQCVBKEGTZKW-DUXPYHPUSA-N	-2	0	294.156	1.961	50	30		CDEARL
CCCCCCCC([NH3+])(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000100071580	358819806	/nfs/dbraw/zinc/81/98/06/358819806.db2.gz	BQIYVTCUMQVDEJ-UHFFFAOYSA-N	-3	0	289.205	1.315	50	30		CDEARL
C=CCNC(=S)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000252477730	367548129	/nfs/dbraw/zinc/54/81/29/367548129.db2.gz	UURYVTAUSFWKFP-UHFFFAOYSA-N	-2	0	296.308	1.401	50	30		CDEARL
O=C([O-])Cn1cc(/C=C\C(=O)c2ccc([O-])c(F)c2)nn1	ZINC000606445062	366914121	/nfs/dbraw/zinc/91/41/21/366914121.db2.gz	KSGBHKIDJKCNND-RQOWECAXSA-N	-2	0	291.238	1.104	50	30		CDEARL
N#Cc1c([O-])c(Br)cc([N+](=O)[O-])c1[O-]	ZINC000000159405	303177690	/nfs/dbraw/zinc/17/76/90/303177690.db2.gz	QGLCVSPQBPILTH-UHFFFAOYSA-N	-2	0	259.015	1.640	50	30		CDEARL
O=C1c2c([O-])c(Cl)cc(O)c2C(=O)C(O)=C1[O-]	ZINC000005816893	362649299	/nfs/dbraw/zinc/64/92/99/362649299.db2.gz	RHBBSGSAUMSTEX-UHFFFAOYSA-N	-2	0	256.597	1.458	50	30	biogenic	CDEARL
O=c1[n-][nH]c(=O)c2cccc(N=Cc3cccc(O)c3)c12	ZINC000000065051	358116199	/nfs/dbraw/zinc/11/61/99/358116199.db2.gz	QBXKXGNTMJIOSL-LZYBPNLTSA-N	-2	0	281.271	1.673	50	30		CDEARL
CCOC(=O)c1cc(C#N)c(SCC(=O)[O-])[n-]c1=O	ZINC000013683367	357249026	/nfs/dbraw/zinc/24/90/26/357249026.db2.gz	KZOBIVWPAVICID-UHFFFAOYSA-N	-2	0	282.277	1.012	50	30		CDEARL
COC(=O)c1ccc(-c2nc(=O)[n-]c([O-])c2C#N)cc1	ZINC000670422571	482948756	/nfs/dbraw/zinc/94/87/56/482948756.db2.gz	YHDCPMHQTVXYMC-UHFFFAOYSA-N	-2	0	271.232	1.213	50	30		CDEARL
CC1(C)CC(=O)C([C@@H](CC(=O)[O-])C(=O)[O-])C(=O)C1	ZINC000004816154	358699712	/nfs/dbraw/zinc/69/97/12/358699712.db2.gz	AYLCMDOUMNVYJS-ZCFIWIBFSA-N	-2	0	256.254	1.363	50	30		CDEARL
C#Cc1cccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1	ZINC000022157491	171363212	/nfs/dbraw/zinc/36/32/12/171363212.db2.gz	UDCNSLOOJFPLCC-UHFFFAOYSA-N	-2	0	290.300	1.495	50	30		CDEARL
C[C@@](C#N)(CCC(=O)[O-])/N=N/[C@](C)(C#N)CCC(=O)[O-]	ZINC000003860947	356010662	/nfs/dbraw/zinc/01/06/62/356010662.db2.gz	VFXXTYGQYWRHJP-IYSAKQGKSA-N	-2	0	280.284	1.733	50	30	in-vitro	CDEARL
N#CC(C#N)=N[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000004158490	303138194	/nfs/dbraw/zinc/13/81/94/303138194.db2.gz	ITAGTHBSRGMVSQ-UHFFFAOYSA-N	-2	0	259.181	1.108	50	30		CDEARL
N#Cc1ccccc1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000020213461	171075330	/nfs/dbraw/zinc/07/53/30/171075330.db2.gz	COZIHWOPHLXCPC-UHFFFAOYSA-N	-2	0	291.288	1.385	50	30		CDEARL
CCOC([O-])=NC(=O)C(C#N)=N[N-]c1c(F)cccc1F	ZINC000003105081	169856294	/nfs/dbraw/zinc/85/62/94/169856294.db2.gz	LKZDIDNNNCCLAJ-RQZCQDPDSA-N	-2	0	296.233	1.529	50	30		CDEARL
N#Cc1c(=O)[n-]c(SCC(=O)[O-])nc1-c1ccccc1	ZINC000009691994	170384554	/nfs/dbraw/zinc/38/45/54/170384554.db2.gz	FQYBCMGOJGXTEB-UHFFFAOYSA-N	-2	0	287.300	1.898	50	30		CDEARL
O=[N+]([O-])c1ccc([O-])c(C=NNc2n[nH]c(=S)[nH]2)c1	ZINC000036610902	362205130	/nfs/dbraw/zinc/20/51/30/362205130.db2.gz	ATSYAVAIEONEQW-ONNFQVAWSA-N	-2	0	280.269	1.527	50	30		CDEARL
NC(=CC(=O)c1c([O-])c(F)c(F)c(F)c1F)C(=O)[O-]	ZINC000100072496	362944993	/nfs/dbraw/zinc/94/49/93/362944993.db2.gz	GBRNPLYJAUYZNC-UPHRSURJSA-N	-2	0	279.145	1.059	50	30		CDEARL
C[C@](C#N)(CCC(=O)[O-])/N=N/[C@](C)(C#N)CCC(=O)[O-]	ZINC000003860946	356010701	/nfs/dbraw/zinc/01/07/01/356010701.db2.gz	VFXXTYGQYWRHJP-BJUSYEATSA-N	-2	0	280.284	1.733	50	30	in-vitro	CDEARL
C=CCn1c(=O)c2ccc(C(=O)[O-])cc2[n-]c1=S	ZINC000003393997	277894122	/nfs/dbraw/zinc/89/41/22/277894122.db2.gz	IQUIBCXRPSGZSK-UHFFFAOYSA-N	-2	0	262.290	1.569	50	30		CDEARL
O=C([O-])C(=O)C(N=Nc1ccccc1)=C([O-])c1ccccc1	ZINC000004964959	170046122	/nfs/dbraw/zinc/04/61/22/170046122.db2.gz	RRMJVPKFJAHODV-QGOAFFKASA-N	-2	0	296.282	1.991	50	30		CDEARL
CCOC(=O)[C@@]([O-])(O/N=C(C)\C(C)=N\[O-])C(F)(F)F	ZINC000022017365	752047541	/nfs/dbraw/zinc/04/75/41/752047541.db2.gz	VCAUWRWOWDOBDO-FNTUIJOESA-N	-2	0	286.206	1.043	50	30		CDEARL
CCNC(=S)N=NCc1ccc([O-])c([N+](=O)[O-])c1	ZINC000001806460	346613790	/nfs/dbraw/zinc/61/37/90/346613790.db2.gz	MKIARQGJLAMQQJ-UHFFFAOYSA-N	-2	0	268.298	1.530	50	30		CDEARL
CC(=O)C(N=Nc1cc([N+](=O)[O-])ccc1[O-])=C(C)O	ZINC000035982127	356854091	/nfs/dbraw/zinc/85/40/91/356854091.db2.gz	YEJJSLXCIXZVJX-UHFFFAOYSA-N	-2	0	265.225	1.246	50	30		CDEARL
Oc1ccc(Br)cc1CN=Nc1nnn[n-]1	ZINC000004348571	356028660	/nfs/dbraw/zinc/02/86/60/356028660.db2.gz	CMARWCSDKKGUQE-ONNFQVAWSA-N	-2	0	283.089	1.114	50	30		CDEARL
N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])c[n-]c1=O	ZINC000100924988	397752311	/nfs/dbraw/zinc/75/23/11/397752311.db2.gz	ZWQSQYWCMDRJJF-UHFFFAOYSA-N	-2	0	274.663	1.837	50	30		CDEARL
O=C([O-])CCC(=NN=c1ccc2ccccc2[nH]1)C(=O)[O-]	ZINC000004333906	527567541	/nfs/dbraw/zinc/56/75/41/527567541.db2.gz	HWUXDQBWGFJVCS-WJDWOHSUSA-N	-2	0	287.275	1.952	50	30		CDEARL
C/C(=N\c1ccccc1N)c1c(C)cc(=O)n([O-])c1[O-]	ZINC000100002047	390445665	/nfs/dbraw/zinc/44/56/65/390445665.db2.gz	SGJLINMLDNLWOS-CXUHLZMHSA-N	-2	0	273.292	1.823	50	30	in-vitro	CDEARL
CCOC(=O)[C@]([O-])(O/N=C(C)\C(C)=N\[O-])C(F)(F)F	ZINC000022017368	710845494	/nfs/dbraw/zinc/84/54/94/710845494.db2.gz	VCAUWRWOWDOBDO-ZFRXPNHDSA-N	-2	0	286.206	1.043	50	30		CDEARL
C[C@](C#N)(CCC(=O)[O-])/N=N/[C@@](C)(C#N)CCC(=O)[O-]	ZINC000003860948	169917126	/nfs/dbraw/zinc/91/71/26/169917126.db2.gz	VFXXTYGQYWRHJP-VBMPLNBNSA-N	-2	0	280.284	1.733	50	30	in-vitro	CDEARL