smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NS(=O)(=O)c1ccc(NC(=S)N[C@H](CS)C(=O)[O-])cc1	ZINC000027550189	202155772	/nfs/dbraw/zinc/15/57/72/202155772.db2.gz	QARXSZIBKYGHLA-MRVPVSSYSA-N	-1	0	335.432	0.003	1	30		ECEFRM
CC[C@@H](C[n+]1ccn(C)c1C=N[O-])[N-]S(=O)(=O)C(F)(F)F	ZINC000028769111	202176836	/nfs/dbraw/zinc/17/68/36/202176836.db2.gz	FQUBFDFXMMWURB-QMMMGPOBSA-O	-1	0	329.324	0.339	1	30		ECEFRM
COC(=O)[C@]12Oc3cc(C)cc(O)c3C([O-])=C1C(=O)OC=C[C@H]2O	ZINC000102033657	204031399	/nfs/dbraw/zinc/03/13/99/204031399.db2.gz	LQJKHXPYYJKORG-QLJPJBMISA-N	-1	0	334.280	0.862	1	30		ECEFRM
C=C1[C@@H]2C[C@]3([C@H](C(=O)[O-])[C@@H]4[C@@]5(C=C[C@H](O)[C@@]4(C)C(=O)O5)[C@H]3CC2)[C@H]1O	ZINC000257777115	571861008	/nfs/dbraw/zinc/86/10/08/571861008.db2.gz	ZKSDYVWXHSIQFM-MXSYMHKKSA-N	-1	0	346.379	0.883	1	30	endogenous,in-man	ECEFRM
CC(=O)C1=C([O-])[C@@]2(C)c3c(c(C(N)=O)c(O)cc3O)O[C@@H]2CC1=O	ZINC000040834320	213391594	/nfs/dbraw/zinc/39/15/94/213391594.db2.gz	KVYXKHRFWPRFBJ-JDNHERCYSA-N	-1	0	333.296	0.589	1	30		ECEFRM
C[C@@]1(O)C(=O)c2c(O)c(C(=O)[O-])cc(O)c2C2=C1C(=O)C=CC2=O	ZINC000085854134	571789969	/nfs/dbraw/zinc/78/99/69/571789969.db2.gz	YFUQJMOETZJFHO-INIZCTEOSA-N	-1	0	330.248	0.205	1	30	endogenous,in-man	ECEFRM
COc1ccc(C=CC(=O)c2c([O-])[nH]c(=S)[nH]c2=O)cc1OC	ZINC000103159560	219264082	/nfs/dbraw/zinc/26/40/82/219264082.db2.gz	PYOFLFMVKCNFQG-HWKANZROSA-N	-1	0	334.353	0.433	1	30		ECEFRM
C=C1[C@H]2C[C@@]3([C@H](C(=O)[O-])[C@H]4[C@@]5(C)C(=O)O[C@@]4(C=C[C@@H]5O)[C@H]3CC2)[C@H]1O	ZINC000100778931	571829691	/nfs/dbraw/zinc/82/96/91/571829691.db2.gz	ZKSDYVWXHSIQFM-KICUORERSA-N	-1	0	346.379	0.883	1	30	endogenous,in-man	ECEFRM
CCCCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)[C@@H](C)NC(=O)[C@]1(O)C(=O)[O-]	ZINC000042851570	213538020	/nfs/dbraw/zinc/53/80/20/213538020.db2.gz	SVQSBZVZYTUYCZ-QWLPNDPQSA-N	-1	0	343.420	0.575	1	30		ECEFRM
COc1ccc(S(=O)(=O)N2CC(=O)N([O-])C(=O)[C@H]2C(C)C)cc1	ZINC000073157513	216358436	/nfs/dbraw/zinc/35/84/36/216358436.db2.gz	FTRCUXMVUJZMHT-CYBMUJFWSA-N	-1	0	342.373	0.469	1	30		ECEFRM
C=C[C@@](C)(CC/C=C(\C)C(=O)[O-])O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031159765	212724702	/nfs/dbraw/zinc/72/47/02/212724702.db2.gz	GGHLYRUPOWRANQ-MHKPXGSSSA-N	-1	0	330.377	0.586	1	30		ECEFRM
CC[C@H](C[n+]1ccn(C)c1C=N[O-])[N-]S(=O)(=O)C(F)(F)F	ZINC000028769113	212636061	/nfs/dbraw/zinc/63/60/61/212636061.db2.gz	FQUBFDFXMMWURB-MRVPVSSYSA-O	-1	0	329.324	0.339	1	30		ECEFRM
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](N/C(N)=N/O)[C@H]1NC(C)=O	ZINC000169311074	528806218	/nfs/dbraw/zinc/80/62/18/528806218.db2.gz	CTVIPYCSHNQOAG-YNEHKIRRSA-N	-1	0	342.396	0.142	1	30		ECEFRM
C=C1C[C@@](Cn2nc(C)c(=O)[n-]c2=O)(c2ccc(F)cc2)OC1=O	ZINC000103282163	219281837	/nfs/dbraw/zinc/28/18/37/219281837.db2.gz	FCIODHVPRKAEIC-MRXNPFEDSA-N	-1	0	331.303	0.778	1	30		ECEFRM
O=C(Nc1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000096168686	218640952	/nfs/dbraw/zinc/64/09/52/218640952.db2.gz	KAHIJDGZACVJPS-ZJUUUORDSA-N	-1	0	342.333	0.023	1	30		ECEFRM
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(N2CCCC2)COC1=O	ZINC000036388863	213092933	/nfs/dbraw/zinc/09/29/33/213092933.db2.gz	GHSKFLKVISFHOZ-UHFFFAOYSA-N	-1	0	329.378	0.190	3	30		ECEFRM
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)/C=C\C(=O)[O-]	ZINC000100936820	219112250	/nfs/dbraw/zinc/11/22/50/219112250.db2.gz	DCYCTJHIVKKTOP-IBPBTGAJSA-N	-1	0	326.393	0.888	1	30		ECEFRM
CCC(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000061907744	214685838	/nfs/dbraw/zinc/68/58/38/214685838.db2.gz	FJTHODWTRYPDMS-HNNXBMFYSA-N	-1	0	335.385	0.764	3	30		ECEFRM
CC(C)(C)OC(=O)NCC(=O)N[C@H]1c2ccsc2/C(=N/[O-])[C@H]1O	ZINC000005714134	210521968	/nfs/dbraw/zinc/52/19/68/210521968.db2.gz	ZSGYMOFSOULYKR-LWZGMLCSSA-N	-1	0	341.389	0.983	1	30		ECEFRM
C=C1[C@@H](O)[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000257777113	571860899	/nfs/dbraw/zinc/86/08/99/571860899.db2.gz	ZKSDYVWXHSIQFM-JAOYAFIXSA-N	-1	0	346.379	0.883	1	30	endogenous,in-man	ECEFRM
C=C1[C@@H]2C[C@]3([C@H]1O)[C@H](CC2)[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000257777114	571861077	/nfs/dbraw/zinc/86/10/77/571861077.db2.gz	ZKSDYVWXHSIQFM-MUTMHBGDSA-N	-1	0	346.379	0.883	1	30	endogenous,in-man	ECEFRM
C=C1[C@H]2C[C@@]3([C@H](C(=O)[O-])[C@@H]4[C@@]5(C)C(=O)O[C@@]4(C=C[C@@H]5O)[C@H]3CC2)[C@H]1O	ZINC000100778936	571829644	/nfs/dbraw/zinc/82/96/44/571829644.db2.gz	ZKSDYVWXHSIQFM-MYRDNRJPSA-N	-1	0	346.379	0.883	1	30	endogenous,in-man	ECEFRM
N#CCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1	ZINC000027983679	202162636	/nfs/dbraw/zinc/16/26/36/202162636.db2.gz	WKDJMGVXHDSVDO-JOHMGYAOSA-N	-1	0	345.336	0.314	1	30		ECEFRM
Cc1cc2[nH]c(=O)c(=O)n(CC(=O)[N-]S(C)(=O)=O)c2cc1C	ZINC000026721054	202147852	/nfs/dbraw/zinc/14/78/52/202147852.db2.gz	WEXHXYWFZRDROO-UHFFFAOYSA-N	-1	0	325.346	0.223	1	30		ECEFRM
N#Cc1nc(CC[C@@H](C(=O)[O-])N2C(=O)c3ccccc3C2=O)oc1N	ZINC000001649975	201514859	/nfs/dbraw/zinc/51/48/59/201514859.db2.gz	WIPOYNURXKUHNM-NSHDSACASA-N	-1	0	340.295	0.810	1	30		ECEFRM
O=C(Nc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000096168625	218641256	/nfs/dbraw/zinc/64/12/56/218641256.db2.gz	DYJIYZNTBTXKDX-BDAKNGLRSA-N	-1	0	342.333	0.023	1	30		ECEFRM
C=C1[C@@H](O)[C@@]23C[C@@H]1CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000257777116	571860882	/nfs/dbraw/zinc/86/08/82/571860882.db2.gz	ZKSDYVWXHSIQFM-POMXPHLRSA-N	-1	0	346.379	0.883	1	30	endogenous,in-man	ECEFRM
O=C[C@@H](NC(=O)Cc1cccs1)[C@@H]1N=C(C(=O)[O-])CCS1	ZINC000012504489	211394590	/nfs/dbraw/zinc/39/45/90/211394590.db2.gz	QIZKCGBBVPUBJL-ZYHUDNBSSA-N	-1	0	326.399	0.963	1	30	in-vivo	ECEFRM
C[C@@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO	ZINC000010450325	211174127	/nfs/dbraw/zinc/17/41/27/211174127.db2.gz	AUIKJLRMPLDORG-UWTATZPHSA-N	-1	0	334.222	0.554	1	30		ECEFRM
C[C@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO	ZINC000010450326	211174218	/nfs/dbraw/zinc/17/42/18/211174218.db2.gz	AUIKJLRMPLDORG-REOHCLBHSA-N	-1	0	334.222	0.554	1	30		ECEFRM
NS(=O)(=O)c1cc(C(=O)N[C@@H](CS)C(=O)[O-])ccc1Cl	ZINC000029474887	212667826	/nfs/dbraw/zinc/66/78/26/212667826.db2.gz	QMXFELFPZCPBDI-ZETCQYMHSA-N	-1	0	338.794	0.100	1	30		ECEFRM
C=C1C[C@](Cn2nc(C)c(=O)[n-]c2=O)(c2ccc(F)cc2)OC1=O	ZINC000103282161	219282353	/nfs/dbraw/zinc/28/23/53/219282353.db2.gz	FCIODHVPRKAEIC-INIZCTEOSA-N	-1	0	331.303	0.778	1	30		ECEFRM
O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000096168624	218641174	/nfs/dbraw/zinc/64/11/74/218641174.db2.gz	PAHDWZUCXYCEOG-ZJUUUORDSA-N	-1	0	342.333	0.023	1	30		ECEFRM
C[C@]1(O)C(=O)c2c(O)c(C(=O)[O-])cc(O)c2C2=C1C(=O)C=CC2=O	ZINC000085854127	571790151	/nfs/dbraw/zinc/79/01/51/571790151.db2.gz	YFUQJMOETZJFHO-MRXNPFEDSA-N	-1	0	330.248	0.205	1	30	endogenous,in-man	ECEFRM
N#Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000103147730	219262547	/nfs/dbraw/zinc/26/25/47/219262547.db2.gz	OCJFFJOQBWTSAA-UHFFFAOYSA-N	-1	0	341.239	0.732	1	30		ECEFRM
CC1=C(C(=O)[O-])N[C@@H]([C@@H](C=O)NC(=O)Cc2cccs2)SC1	ZINC000100033959	219089351	/nfs/dbraw/zinc/08/93/51/219089351.db2.gz	SFVACKBZMIZHCK-ZWNOBZJWSA-N	-1	0	340.426	0.995	1	30	in-vivo	ECEFRM
CC(=O)C1=C([O-])[C@@]2(C)c3c(c(C(N)=O)c(O)cc3O)O[C@H]2CC1=O	ZINC000040834322	213391030	/nfs/dbraw/zinc/39/10/30/213391030.db2.gz	KVYXKHRFWPRFBJ-XXFAHNHDSA-N	-1	0	333.296	0.589	1	30		ECEFRM
N#Cc1c(CSCC(=O)Oc2ccccc2C(=O)[O-])no[n+]1[O-]	ZINC000072118628	216012165	/nfs/dbraw/zinc/01/21/65/216012165.db2.gz	JYWZLSCANSXLDB-UHFFFAOYSA-N	-1	0	335.297	0.717	1	30		ECEFRM
CN(C)c1ccc(C[C@H](CS)C(=O)NCCS(=O)(=O)[O-])cc1	ZINC000013449830	211559881	/nfs/dbraw/zinc/55/98/81/211559881.db2.gz	UKSNVOBTQSIROP-GFCCVEGCSA-N	-1	0	346.474	0.845	1	30		ECEFRM
CCOC(=O)c1[n-]c2c(c1COC(C)=O)C(=O)C(N1CC1)=CC2=O	ZINC000013558554	211578791	/nfs/dbraw/zinc/57/87/91/211578791.db2.gz	XQCBQICITWYCLC-UHFFFAOYSA-N	-1	0	332.312	0.833	1	30		ECEFRM