smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027085098	202151750	/nfs/dbraw/zinc/15/17/50/202151750.db2.gz	DMBZWRWTMPUDIV-KGLIPLIRSA-N	-1	3	335.404	0.757	1	30		ECEFHM
O=C(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)N[O-]	ZINC000103266729	204070721	/nfs/dbraw/zinc/07/07/21/204070721.db2.gz	QIIWLRZYLTVBCA-UHFFFAOYSA-N	-1	3	343.317	0.415	1	30		ECEFHM
COc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)N[O-])cc1	ZINC000013801728	581097700	/nfs/dbraw/zinc/09/77/00/581097700.db2.gz	SKVZRQFKXKDXCW-NSHDSACASA-N	-1	3	332.403	0.307	1	30		ECEFHM
COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]1O	ZINC000013312316	201056783	/nfs/dbraw/zinc/05/67/83/201056783.db2.gz	CVXJXGVRIVGSFV-AQHGXEDSSA-N	-1	3	334.324	0.199	1	30		ECEFHM
C#CCn1c(=O)c2c(nc(/C=C/c3cccc([O-])c3)n2C)n(C)c1=O	ZINC000013804959	211642569	/nfs/dbraw/zinc/64/25/69/211642569.db2.gz	FJDBEAWFOVMSSI-CMDGGOBGSA-N	-1	3	336.351	0.943	1	30		ECEFHM
C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)N(C)C	ZINC000026380028	212516889	/nfs/dbraw/zinc/51/68/89/212516889.db2.gz	GGDPCRVSMNGPSX-SECBINFHSA-N	-1	3	346.365	0.097	1	30		ECEFHM
C/C(=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc[n+]1[O-]	ZINC000005892506	210553668	/nfs/dbraw/zinc/55/36/68/210553668.db2.gz	WQXYSHMRAYLZGM-UVTDQMKNSA-N	-1	3	336.329	0.931	1	30		ECEFHM
O=C(N[O-])[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1	ZINC000072119780	216013504	/nfs/dbraw/zinc/01/35/04/216013504.db2.gz	RMGVMMUDGVEETO-IRXDYDNUSA-N	-1	3	339.395	0.934	1	30		ECEFHM
C[C@@H]1CO[C@H]2C(CNC3CC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000053006590	214160302	/nfs/dbraw/zinc/16/03/02/214160302.db2.gz	KSZJJFNJKFDTPQ-VXSYNFHWSA-N	-1	3	334.347	0.911	1	30		ECEFHM
CC#CCOc1ccc(S(=O)(=O)N(C)CCC(=O)N[O-])cc1	ZINC000003820778	210077004	/nfs/dbraw/zinc/07/70/04/210077004.db2.gz	RWOPWLLDIYQNCW-UHFFFAOYSA-N	-1	3	326.374	0.605	1	30		ECEFHM
N[C@H](C(=O)N[O-])C(=O)N1CCC2(CC1)CCNc1ccccc1O2	ZINC000035269444	213017446	/nfs/dbraw/zinc/01/74/46/213017446.db2.gz	XDXVDGQANNUCJI-CYBMUJFWSA-N	-1	3	334.376	0.075	1	30		ECEFHM
COc1ccc(S(=O)(=O)N2CCSC[C@@H]2C(=O)N[O-])cc1	ZINC000013801725	581097615	/nfs/dbraw/zinc/09/76/15/581097615.db2.gz	SKVZRQFKXKDXCW-LLVKDONJSA-N	-1	3	332.403	0.307	1	30		ECEFHM
O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)N[O-]	ZINC000103266785	219278854	/nfs/dbraw/zinc/27/88/54/219278854.db2.gz	XJNLAFABMBTXQE-UHFFFAOYSA-N	-1	3	329.290	0.025	1	30		ECEFHM
CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC(C)C)[C@H](C)C(=O)N[O-]	ZINC000003823390	210076762	/nfs/dbraw/zinc/07/67/62/210076762.db2.gz	OZXWOPIPFLIZIC-TUAOUCFPSA-N	-1	3	328.413	0.032	1	30		ECEFHM
Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N[O-])OCCO3)cc1	ZINC000040424640	213302551	/nfs/dbraw/zinc/30/25/51/213302551.db2.gz	XIGAJUVEUZPGFO-LBPRGKRZSA-N	-1	3	342.373	0.007	1	30		ECEFHM
C[C@@H](O)[C@H](C(=O)N[O-])N1Cc2cc(Br)ccc2C1=O	ZINC000066066206	215005343	/nfs/dbraw/zinc/00/53/43/215005343.db2.gz	MHTASTDLPOICHL-LHLIQPBNSA-N	-1	3	329.150	0.660	1	30		ECEFHM
C[C@@H](O)[C@@H](NC(=O)N1CCC(C#Cc2ccccc2)CC1)C(=O)N[O-]	ZINC000066098487	215009759	/nfs/dbraw/zinc/00/97/59/215009759.db2.gz	HPQPBKRFFVJYJP-CZUORRHYSA-N	-1	3	345.399	0.715	1	30		ECEFHM
COC(=S)[N-]Cc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000085877521	574416832	/nfs/dbraw/zinc/41/68/32/574416832.db2.gz	ZOIAMMQYAZSWRX-DZDQQLMUSA-N	-1	3	343.401	0.325	1	30	endogenous,in-man	ECEFHM
COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CO)C(=O)N[O-])cc1	ZINC000034269595	202273178	/nfs/dbraw/zinc/27/31/78/202273178.db2.gz	ZFXFRRPQPVEFAM-LSDHHAIUSA-N	-1	3	336.388	0.905	1	30		ECEFHM
O=C1c2c([O-])ccc(O)c2C(=O)C(NCCOCCO)=C1Cl	ZINC000102959962	204056613	/nfs/dbraw/zinc/05/66/13/204056613.db2.gz	SFHSRMLEFSICBY-UHFFFAOYSA-N	-1	3	327.720	0.526	1	30		ECEFHM
O=C1c2c(O)ccc([O-])c2C(=O)C(NCCOCCO)=C1Cl	ZINC000102959962	204056616	/nfs/dbraw/zinc/05/66/16/204056616.db2.gz	SFHSRMLEFSICBY-UHFFFAOYSA-N	-1	3	327.720	0.526	1	30		ECEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)N[C@H](C)C(=O)NCc1ccccc1	ZINC000027091110	202151068	/nfs/dbraw/zinc/15/10/68/202151068.db2.gz	VLPFEOZNNBAFGH-OCCSQVGLSA-N	-1	3	335.404	0.975	1	30		ECEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CO)C(=O)N[O-])C(C)(C)C	ZINC000013473798	201896829	/nfs/dbraw/zinc/89/68/29/201896829.db2.gz	MOODLLAARDEUNJ-GRYCIOLGSA-N	-1	3	345.440	0.040	1	30		ECEFHM
O=C(CCCCN1CCN(S(=O)(=O)c2ccccc2)CC1)N[O-]	ZINC000071317723	203092787	/nfs/dbraw/zinc/09/27/87/203092787.db2.gz	TUOXFVLWRZHPAM-UHFFFAOYSA-N	-1	3	341.433	0.669	1	30		ECEFHM
C[C@@H]1CO[C@@H]2C(CNC3CC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000053006591	214160472	/nfs/dbraw/zinc/16/04/72/214160472.db2.gz	KSZJJFNJKFDTPQ-UQJDEFAZSA-N	-1	3	334.347	0.911	1	30		ECEFHM
Cc1cc(S(=O)(=O)N[C@@H](C(=O)N[O-])C2CCOCC2)ccc1F	ZINC000003818457	210076157	/nfs/dbraw/zinc/07/61/57/210076157.db2.gz	LUCFRFDOOYLALP-CYBMUJFWSA-N	-1	3	346.380	0.713	1	30	in-vivo	ECEFHM
C[C@H]1CO[C@@H]2C(CNC3CC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000052996719	214160345	/nfs/dbraw/zinc/16/03/45/214160345.db2.gz	KSZJJFNJKFDTPQ-OCDRQSPJSA-N	-1	3	334.347	0.911	1	30		ECEFHM
N[C@@H](C(=O)N[O-])C(=O)N1CCC2(CC1)CCNc1ccccc1O2	ZINC000035269445	213016780	/nfs/dbraw/zinc/01/67/80/213016780.db2.gz	XDXVDGQANNUCJI-ZDUSSCGKSA-N	-1	3	334.376	0.075	1	30		ECEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OC)C(=O)N[O-])C(C)(C)C	ZINC000013802398	211641118	/nfs/dbraw/zinc/64/11/18/211641118.db2.gz	AJIRKSAIZYDGMB-GRYCIOLGSA-N	-1	3	345.440	0.446	1	30		ECEFHM
O=C(CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[O-]	ZINC000071296386	215756511	/nfs/dbraw/zinc/75/65/11/215756511.db2.gz	MAKNHLHKJDOXID-UHFFFAOYSA-N	-1	3	327.406	0.030	1	30		ECEFHM
O=C(N[O-])[C@@H]1CSCN1S(=O)(=O)c1cccc2cccnc21	ZINC000073312747	216377271	/nfs/dbraw/zinc/37/72/71/216377271.db2.gz	MTFHBXMAOFMWAG-JTQLQIEISA-N	-1	3	339.398	0.804	1	30		ECEFHM
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000013537387	211574622	/nfs/dbraw/zinc/57/46/22/211574622.db2.gz	LAGAITXTFHYXGS-CQSZACIVSA-N	-1	3	340.401	0.897	1	30		ECEFHM