smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1ccc(/C=C2/SC(=S)N([C@H](CC(N)=O)C(=O)[O-])C2=O)c1	ZINC000005374011	302947184	/nfs/dbraw/zinc/94/71/84/302947184.db2.gz	LQSIDSUNFXYUEU-SXPLAPADSA-N	-1	0	339.398	0.555	40	10		ECCBRM
O=C([O-])c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]	ZINC000003067011	304248292	/nfs/dbraw/zinc/24/82/92/304248292.db2.gz	ZQYNPYSAAJQKPO-UHFFFAOYSA-N	-1	0	336.285	0.120	40	10		ECCBRM
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O	ZINC000000273716	435953178	/nfs/dbraw/zinc/95/31/78/435953178.db2.gz	BQJVKHLHPAEXKP-UHFFFAOYSA-N	-1	0	346.343	0.940	40	10		ECCBRM
NS(=O)(=O)c1ccc(NN=C2N=c3[nH]c(=O)[n-]c(=O)c3=N2)cc1	ZINC000100133150	436545502	/nfs/dbraw/zinc/54/55/02/436545502.db2.gz	WRIWGGIOJCHIRO-ZCXUNETKSA-N	-1	0	335.305	0.827	40	10	in-vitro	ECCBRM
O=C([O-])Cn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21	ZINC000004641504	435980593	/nfs/dbraw/zinc/98/05/93/435980593.db2.gz	VWFZFMZOXJEWAC-UHFFFAOYSA-N	-1	0	329.337	0.640	40	10		ECCBRM
C[C@@H](Oc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1)C(=O)[O-]	ZINC000039557442	525922824	/nfs/dbraw/zinc/92/28/24/525922824.db2.gz	WUQUEQHTGPFCQS-SECBINFHSA-N	-1	0	332.312	0.972	40	10		ECCBRM
C[C@H](Oc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1)C(=O)[O-]	ZINC000039557441	525929431	/nfs/dbraw/zinc/92/94/31/525929431.db2.gz	WUQUEQHTGPFCQS-VIFPVBQESA-N	-1	0	332.312	0.972	40	10		ECCBRM
O=C(Nc1ccccc1NC=C1C(=O)[N-]C(=O)NC1=O)C(F)(F)F	ZINC000016450453	436092169	/nfs/dbraw/zinc/09/21/69/436092169.db2.gz	BOSIIXIKOAJYPZ-UHFFFAOYSA-N	-1	0	342.233	0.849	40	10		ECCBRM
C[C@H](O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	ZINC000031163892	436226000	/nfs/dbraw/zinc/22/60/00/436226000.db2.gz	BMKQPAJRQUUYGC-XHLQUELWSA-N	-1	0	330.292	0.993	40	10	biogenic,in-vitro	ECCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCCCO)C2=O)cc1	ZINC000103762446	219324325	/nfs/dbraw/zinc/32/43/25/219324325.db2.gz	NXHIZEGIRAQUTP-JLHYYAGUSA-N	-1	0	333.344	0.524	40	10		ECCBRM
COc1ccccc1N1CCN(C=C2C(=O)[N-]C(=O)NC2=O)CC1	ZINC000004335216	435978865	/nfs/dbraw/zinc/97/88/65/435978865.db2.gz	BJAXNHISTODEBL-UHFFFAOYSA-N	-1	0	330.344	0.067	40	10		ECCBRM
C[C@@H](Oc1ccccc1C=C1C(=O)NC(=S)N(C)C1=O)C(=O)[O-]	ZINC000409190459	296209191	/nfs/dbraw/zinc/20/91/91/296209191.db2.gz	NYLFPXQALKPYJA-RYGSOJJJSA-N	-1	0	334.353	0.795	40	10		ECCBRM
Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1N1CCOCC1	ZINC000408593706	438582881	/nfs/dbraw/zinc/58/28/81/438582881.db2.gz	RBADJWLIUOXDCJ-UKTHLTGXSA-N	-1	0	345.355	0.809	40	10		ECCBRM
CC(C)OC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000409188152	438583273	/nfs/dbraw/zinc/58/32/73/438583273.db2.gz	WYYSIKODZTVKNI-UHFFFAOYSA-N	-1	0	332.312	0.766	40	10		ECCBRM
C[C@@H](O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	ZINC000031163888	436225283	/nfs/dbraw/zinc/22/52/83/436225283.db2.gz	BMKQPAJRQUUYGC-BAHMLBHCSA-N	-1	0	330.292	0.993	40	10	biogenic,in-vitro	ECCBRM
C[C@@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	ZINC000031163880	436225788	/nfs/dbraw/zinc/22/57/88/436225788.db2.gz	BMKQPAJRQUUYGC-NPMWZIQKSA-N	-1	0	330.292	0.993	40	10	biogenic,in-vitro	ECCBRM
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1	ZINC000059305930	436631984	/nfs/dbraw/zinc/63/19/84/436631984.db2.gz	UWVAVYNSWCCNBT-UHFFFAOYSA-N	-1	0	346.299	0.181	40	10		ECCBRM
COc1c(OC(C)=O)ccc(C=C2C(=O)[N-]C(=O)NC2=O)c1[N+](=O)[O-]	ZINC000408718357	438583564	/nfs/dbraw/zinc/58/35/64/438583564.db2.gz	UBDOZGVGALPRPZ-UHFFFAOYSA-N	-1	0	349.255	0.278	40	10		ECCBRM
CN(C)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)[N-]C(=O)N(C)C1=O	ZINC000408534278	276880648	/nfs/dbraw/zinc/88/06/48/276880648.db2.gz	QBCNCHYVENYOFJ-VOTSOKGWSA-N	-1	0	344.331	0.339	40	10		ECCBRM
COc1c(C=C2C(=O)[N-]C(=O)NC2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408718448	438583264	/nfs/dbraw/zinc/58/32/64/438583264.db2.gz	YCIXSJDCOGFILY-UHFFFAOYSA-N	-1	0	336.216	0.261	40	10		ECCBRM
C[C@H](Oc1ccccc1C=C1C(=O)NC(=S)N(C)C1=O)C(=O)[O-]	ZINC000409190460	438583282	/nfs/dbraw/zinc/58/32/82/438583282.db2.gz	NYLFPXQALKPYJA-VKHJRQFRSA-N	-1	0	334.353	0.795	40	10		ECCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNCc1cccnc1	ZINC000100472704	436547474	/nfs/dbraw/zinc/54/74/74/436547474.db2.gz	ZONUNZARRHFNJP-LCYFTJDESA-N	-1	0	326.312	0.927	40	10		ECCBRM
CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000005544083	435988722	/nfs/dbraw/zinc/98/87/22/435988722.db2.gz	FTRYVXUWBLYVGA-YRNVUSSQSA-N	-1	0	326.312	0.883	40	10		ECCBRM
O=C1[N-]C(=O)C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1	ZINC000008377047	436029164	/nfs/dbraw/zinc/02/91/64/436029164.db2.gz	VFKJEAWUDQSVOJ-UHFFFAOYSA-N	-1	0	337.313	0.429	40	10		ECCBRM
C[C@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	ZINC000031163884	436225056	/nfs/dbraw/zinc/22/50/56/436225056.db2.gz	BMKQPAJRQUUYGC-WDDATRMLSA-N	-1	0	330.292	0.993	40	10	biogenic,in-vitro	ECCBRM
O=C1[N-]C(=O)C(=CN2CCSCCOCCSCC2)C(=O)N1	ZINC000016789950	296356463	/nfs/dbraw/zinc/35/64/63/296356463.db2.gz	RVZQCQGXTVSWJN-UHFFFAOYSA-N	-1	0	345.446	0.035	40	10		ECCBRM
COc1ccc(N2N=C(C)C(=Cc3c([O-])[nH]c(=O)[nH]c3=O)C2=O)cc1	ZINC000016607580	295156750	/nfs/dbraw/zinc/15/67/50/295156750.db2.gz	QBXJXKSRJGYQBH-YRNVUSSQSA-N	-1	0	342.311	0.584	40	10		ECCBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)cc2)C1=O	ZINC000004934998	435984437	/nfs/dbraw/zinc/98/44/37/435984437.db2.gz	BTXAZVSYRHGFRT-UKTHLTGXSA-N	-1	0	331.328	0.501	40	10		ECCBRM
O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000016383314	436090812	/nfs/dbraw/zinc/09/08/12/436090812.db2.gz	MPHCLPAOTLUGGP-UHFFFAOYSA-N	-1	0	338.257	0.963	40	10		ECCBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNNC(N)=S)C2=O)c(C)c1	ZINC000408528469	301183534	/nfs/dbraw/zinc/18/35/34/301183534.db2.gz	GCVFWNUPWOFQQZ-UXBLZVDNSA-N	-1	0	347.400	0.416	40	10		ECCBRM
O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])c(O)c(O)c21	ZINC000034064982	304722140	/nfs/dbraw/zinc/72/21/40/304722140.db2.gz	DURBTILWOVXSNP-UHFFFAOYSA-N	-1	0	336.277	0.826	40	10		ECCBRM
CCOC(=O)COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC	ZINC000005458699	435989461	/nfs/dbraw/zinc/98/94/61/435989461.db2.gz	BEQBTHVJYRQTIN-UHFFFAOYSA-N	-1	0	348.311	0.387	40	10		ECCBRM
Nc1nc(Cl)c(C=C2C(=O)[N-]N(c3ccccc3)C2=O)c(=O)[nH]1	ZINC000005323799	435987012	/nfs/dbraw/zinc/98/70/12/435987012.db2.gz	OKTDGVJYDJMDKJ-TWGQIWQCSA-N	-1	0	331.719	0.467	40	10		ECCBRM
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)C(=O)N1	ZINC000409008160	438583048	/nfs/dbraw/zinc/58/30/48/438583048.db2.gz	UTUFTCVFMZQISC-UHFFFAOYSA-N	-1	0	330.300	0.944	40	10		ECCBRM
COc1ccc(N2N=C(C)C(=Cc3c([O-])[nH]c(=O)[nH]c3=O)C2=O)cc1	ZINC000100947781	295157035	/nfs/dbraw/zinc/15/70/35/295157035.db2.gz	QBXJXKSRJGYQBH-XFFZJAGNSA-N	-1	0	342.311	0.584	40	10		ECCBRM
CN1C(=O)C(=Cc2cc([N+](=O)[O-])c([O-])cc2O)C(=O)N(C)C1=S	ZINC000059139213	436631232	/nfs/dbraw/zinc/63/12/32/436631232.db2.gz	FSEQQFKGSAYZAT-UHFFFAOYSA-N	-1	0	337.313	0.605	40	10		ECCBRM
O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)c1cc(=O)n(-c2ccccc2)[n-]1	ZINC000585267194	439635646	/nfs/dbraw/zinc/63/56/46/439635646.db2.gz	IAYOUDIUVYYNDA-XNRPHZJLSA-N	-1	0	331.372	0.560	40	10		ECCBRM
O=C1[N-]C(=O)C(=CNNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1	ZINC000016385865	436090069	/nfs/dbraw/zinc/09/00/69/436090069.db2.gz	IAENTKCVCHTIGF-UHFFFAOYSA-N	-1	0	336.220	0.510	40	10		ECCBRM
COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OCC(N)=O	ZINC000408532259	438582521	/nfs/dbraw/zinc/58/25/21/438582521.db2.gz	TWAOVFOLZOCYMD-SDQBBNPISA-N	-1	0	349.368	0.666	40	10		ECCBRM
NC(=S)NN/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O	ZINC000408537677	254764356	/nfs/dbraw/zinc/76/43/56/254764356.db2.gz	GUALPBLCSPRODS-AATRIKPKSA-N	-1	0	339.764	0.145	40	10		ECCBRM
Cn1ccc(/C=C2/SC(=S)N([C@@H](CC(N)=O)C(=O)[O-])C2=O)c1	ZINC000005374009	302947341	/nfs/dbraw/zinc/94/73/41/302947341.db2.gz	LQSIDSUNFXYUEU-DHFUWRPHSA-N	-1	0	339.398	0.555	40	10		ECCBRM
NS(=O)(=O)c1ccc(NN=C2N=c3[nH]c(=O)[n-]c(=O)c3=N2)cc1	ZINC000018168478	436102755	/nfs/dbraw/zinc/10/27/55/436102755.db2.gz	WRIWGGIOJCHIRO-ISLYRVAYSA-N	-1	0	335.305	0.366	40	10	in-vitro	ECCBRM
Cc1ccccc1N1C(=O)C(=CNCC[NH+](C)C)C(=O)[N-]C1=S	ZINC000100933622	219111583	/nfs/dbraw/zinc/11/15/83/219111583.db2.gz	ZKZARTMPPXCRGG-BENRWUELSA-N	-1	0	332.429	0.778	40	10		ECCBRM
Cc1cc(=O)[nH]c(Sc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)n1	ZINC000409098807	438583114	/nfs/dbraw/zinc/58/31/14/438583114.db2.gz	MBFBUWAYVWKFJM-UHFFFAOYSA-N	-1	0	346.324	0.984	40	10		ECCBRM