smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn(C)cc1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000017092269	558820680	/nfs/dbraw/zinc/82/06/80/558820680.db2.gz	IQYRLPVYKGDYFT-UHFFFAOYSA-N	-2	3	420.516	2.639	50	10		HFCAHL
C[C@H]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])C1	ZINC000012536128	568845481	/nfs/dbraw/zinc/84/54/81/568845481.db2.gz	UOOOUAOFUYLQGM-ZDUSSCGKSA-N	-2	3	419.459	2.973	50	10		HFCAHL
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)ccc1[O-]	ZINC000001185090	132241023	/nfs/dbraw/zinc/24/10/23/132241023.db2.gz	NGGNTIJZPBOABX-MDWZMJQESA-N	-2	3	405.179	2.960	50	10		HFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1[O-]	ZINC000001192385	132241253	/nfs/dbraw/zinc/24/12/53/132241253.db2.gz	IXSUIDZQUANVOC-KPKJPENVSA-N	-2	3	417.215	2.830	50	10		HFCAHL
O=C(c1cc(S(=O)(=O)[N-]c2ccc([O-])cc2OC(F)(F)F)c[nH]1)N1CCCC1	ZINC000170617699	569247826	/nfs/dbraw/zinc/24/78/26/569247826.db2.gz	AOUONPYZMZSZBD-UHFFFAOYSA-N	-2	3	419.381	2.656	50	10		HFCAHL
CCn1cc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cn1	ZINC000017092266	558820667	/nfs/dbraw/zinc/82/06/67/558820667.db2.gz	KHJJTHCOTDECSN-UHFFFAOYSA-N	-2	3	420.516	2.813	50	10		HFCAHL
COc1ccc(N2CCN([C@@H](C(=O)[O-])c3cn(CC(=O)[O-])c4ccccc34)CC2)cc1	ZINC000036359015	569150401	/nfs/dbraw/zinc/15/04/01/569150401.db2.gz	KVTUBALDTLRWCK-JOCHJYFZSA-N	-2	3	423.469	2.682	50	10		HFCAHL
COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN(C)CC(=O)[O-])c2=O)cc1	ZINC000094993363	568593954	/nfs/dbraw/zinc/59/39/54/568593954.db2.gz	LYJBIZZLKLASLG-UHFFFAOYSA-N	-2	3	413.382	2.594	50	10		HFCAHL
COc1cc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000013387816	569413252	/nfs/dbraw/zinc/41/32/52/569413252.db2.gz	GATBBAAADRMXBC-XREMMQICSA-N	-2	3	418.290	2.838	50	10		HFCAHL
Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1	ZINC000005042556	559235962	/nfs/dbraw/zinc/23/59/62/559235962.db2.gz	GPXWZDKQFVGHCG-WQRHYEAKSA-N	-2	3	413.389	2.600	50	10		HFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccccc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000046009283	568423595	/nfs/dbraw/zinc/42/35/95/568423595.db2.gz	PPOHGTYYOZOIHH-UHFFFAOYSA-N	-2	3	411.439	2.751	50	10		HFCAHL
COc1ccc(N2CCN([C@H](C(=O)[O-])c3cn(C)c4ccc(C(=O)[O-])cc34)CC2)cc1	ZINC000036365647	569152306	/nfs/dbraw/zinc/15/23/06/569152306.db2.gz	KYHXIQSOKAVRCI-NRFANRHFSA-N	-2	3	423.469	2.833	50	10		HFCAHL
O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1[O-]	ZINC000000706670	132231278	/nfs/dbraw/zinc/23/12/78/132231278.db2.gz	AAQODDFPUDPRRB-UKTHLTGXSA-N	-2	3	403.257	2.986	50	10		HFCAHL
COc1ccc(N2CCN([C@@H](C(=O)[O-])c3cn(C)c4ccc(C(=O)[O-])cc34)CC2)cc1	ZINC000036365648	569152299	/nfs/dbraw/zinc/15/22/99/569152299.db2.gz	KYHXIQSOKAVRCI-OAQYLSRUSA-N	-2	3	423.469	2.833	50	10		HFCAHL
COc1cc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000013387815	569413246	/nfs/dbraw/zinc/41/32/46/569413246.db2.gz	GATBBAAADRMXBC-UEEORIODSA-N	-2	3	418.290	2.838	50	10		HFCAHL
O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000004725074	132285987	/nfs/dbraw/zinc/28/59/87/132285987.db2.gz	FOARFFYUNLVJIT-KPKJPENVSA-N	-2	3	403.188	2.527	50	10		HFCAHL
COc1ccc(N2CCN([C@@H](C(=O)[O-])c3cn(C)c4cc(C(=O)[O-])ccc34)CC2)cc1	ZINC000036360054	569151333	/nfs/dbraw/zinc/15/13/33/569151333.db2.gz	LYZNNNPGUCUSHT-OAQYLSRUSA-N	-2	3	423.469	2.833	50	10		HFCAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1[O-]	ZINC000001175089	535658569	/nfs/dbraw/zinc/65/85/69/535658569.db2.gz	GSOLEQAVWYROFO-NTUHNPAUSA-N	-2	3	402.790	2.816	50	10		HFCAHL
Cc1cccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)c1	ZINC000004815212	559078046	/nfs/dbraw/zinc/07/80/46/559078046.db2.gz	UUUBRUWAILMCTE-WOJGMQOQSA-N	-2	3	413.389	2.600	50	10		HFCAHL
CCCCN(C)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000012750166	568937919	/nfs/dbraw/zinc/93/79/19/568937919.db2.gz	MMFHLFKVZVHWAJ-UHFFFAOYSA-N	-2	3	407.448	2.973	50	10		HFCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc(Br)c1[O-]	ZINC000016671926	559079094	/nfs/dbraw/zinc/07/90/94/559079094.db2.gz	HPEMUCVQHIQLSV-QPEQYQDCSA-N	-2	3	403.232	2.933	50	10		HFCAHL
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1[O-]	ZINC000000994429	557137044	/nfs/dbraw/zinc/13/70/44/557137044.db2.gz	VDECGHQPSPIHBS-WEVVVXLNSA-N	-2	3	407.254	2.884	50	10		HFCAHL
C[C@@H]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])C1	ZINC000012536127	568845500	/nfs/dbraw/zinc/84/55/00/568845500.db2.gz	UOOOUAOFUYLQGM-CYBMUJFWSA-N	-2	3	419.459	2.973	50	10		HFCAHL
COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000000967009	568758392	/nfs/dbraw/zinc/75/83/92/568758392.db2.gz	CVJBTEGPSKKVNI-POHAHGRESA-N	-2	3	418.290	2.839	50	10		HFCAHL
COc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000013382171	569413223	/nfs/dbraw/zinc/41/32/23/569413223.db2.gz	CVJBTEGPSKKVNI-UXBLZVDNSA-N	-2	3	418.290	2.839	50	10		HFCAHL
O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc([O-])c(Br)c1	ZINC000004724905	132285978	/nfs/dbraw/zinc/28/59/78/132285978.db2.gz	ZXHDULZIWRUYHW-YFHOEESVSA-N	-2	3	405.179	2.960	50	10		HFCAHL
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000004704518	558913700	/nfs/dbraw/zinc/91/37/00/558913700.db2.gz	UBTJLZPSAPKKTE-KPKJPENVSA-N	-2	3	405.179	2.960	50	10		HFCAHL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(Cl)c1	ZINC000013008020	558502749	/nfs/dbraw/zinc/50/27/49/558502749.db2.gz	JGVCMEYLSWZWJY-UHFFFAOYSA-N	-2	3	418.880	2.519	50	10		HFCAHL
COc1ccc(N2CCN([C@H](C(=O)[O-])c3c4ccccc4n(C)c3C(=O)[O-])CC2)cc1	ZINC000036354727	569148080	/nfs/dbraw/zinc/14/80/80/569148080.db2.gz	MBFJHTGEBKNONP-NRFANRHFSA-N	-2	3	423.469	2.833	50	10		HFCAHL
O=C(NCc1ccco1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000009630835	571274681	/nfs/dbraw/zinc/27/46/81/571274681.db2.gz	GMPMGGCSZJNEGW-UHFFFAOYSA-N	-2	3	417.399	2.624	50	10		HFCAHL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)C2=O)cc1	ZINC000008766563	536657596	/nfs/dbraw/zinc/65/75/96/536657596.db2.gz	KXSKUVXLLSEZBU-NTUHNPAUSA-N	-2	3	402.790	2.934	50	10		HFCAHL
COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c4ccccc4n(C)c3C(=O)[O-])CC2)cc1	ZINC000036354729	569148190	/nfs/dbraw/zinc/14/81/90/569148190.db2.gz	MBFJHTGEBKNONP-OAQYLSRUSA-N	-2	3	423.469	2.833	50	10		HFCAHL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)C2=O)cc1	ZINC000005061651	132300111	/nfs/dbraw/zinc/30/01/11/132300111.db2.gz	KXSKUVXLLSEZBU-QPEQYQDCSA-N	-2	3	402.790	2.729	50	10		HFCAHL
COc1ccc(N2CCN([C@H](C(=O)[O-])c3cn(CC(=O)[O-])c4ccccc34)CC2)cc1	ZINC000036359014	569150427	/nfs/dbraw/zinc/15/04/27/569150427.db2.gz	KVTUBALDTLRWCK-QFIPXVFZSA-N	-2	3	423.469	2.682	50	10		HFCAHL
COc1ccc(N2CCN([C@H](C(=O)[O-])c3cn(C)c4cc(C(=O)[O-])ccc34)CC2)cc1	ZINC000036360053	569151410	/nfs/dbraw/zinc/15/14/10/569151410.db2.gz	LYZNNNPGUCUSHT-NRFANRHFSA-N	-2	3	423.469	2.833	50	10		HFCAHL
O=C([O-])c1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)cc1	ZINC000035648316	569047136	/nfs/dbraw/zinc/04/71/36/569047136.db2.gz	DCJBXLYATWWPGV-ZSOIEALJSA-N	-2	3	400.437	2.637	50	10		HFCAHL
Cc1n[nH]c(C)c1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000009951520	571291575	/nfs/dbraw/zinc/29/15/75/571291575.db2.gz	VHFDKMZLBOBJRC-UHFFFAOYSA-N	-2	3	424.479	2.767	50	10		HFCAHL