smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)c2cc(S(=O)(=O)Nc3ccc4ccccc4c3)ccc21	ZINC000226860340	206123290	/nfs/dbraw/zinc/12/32/90/206123290.db2.gz	PVFFLHURUZNZIR-UHFFFAOYSA-N	-2	0	352.371	2.524	40	0		FFABRL
O=C([O-])[C@@H](Cc1ccccc1)N[C@H](c1ccc(Cl)cc1)[P@](=O)([O-])O	ZINC000001590391	204013454	/nfs/dbraw/zinc/01/34/54/204013454.db2.gz	UFDUGJQZMFXKIC-CABCVRRESA-N	-2	0	369.741	2.802	40	0		FFABRL
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)cc1	ZINC000223257203	205902800	/nfs/dbraw/zinc/90/28/00/205902800.db2.gz	NVFRUZNCJUCBOA-UHFFFAOYSA-N	-2	0	366.464	2.840	40	0		FFABRL
CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1	ZINC000013348815	206301725	/nfs/dbraw/zinc/30/17/25/206301725.db2.gz	AJDLCAHQRJIAAJ-UHFFFAOYSA-N	-2	0	363.391	2.671	40	0		FFABRL
C[C@@H](CCc1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1	ZINC000245189369	509879358	/nfs/dbraw/zinc/87/93/58/509879358.db2.gz	CLEHXFUWGKBKBS-LBPRGKRZSA-N	-2	0	370.448	2.916	40	0		FFABRL
CCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000226857231	206123511	/nfs/dbraw/zinc/12/35/11/206123511.db2.gz	ZAPMBEQWSHJCGJ-UHFFFAOYSA-N	-2	0	363.391	2.607	40	0		FFABRL
CCc1nn(C)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C(C)C	ZINC000091022067	507943530	/nfs/dbraw/zinc/94/35/30/507943530.db2.gz	DGZQLFJECCKTAR-UHFFFAOYSA-N	-2	0	351.428	2.605	40	0		FFABRL
CN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1	ZINC000226856197	209368011	/nfs/dbraw/zinc/36/80/11/209368011.db2.gz	NQYWQOIJDSSUEQ-UHFFFAOYSA-N	-2	0	369.782	2.562	40	0		FFABRL
Cc1c(Cl)cccc1NC(=O)C(=O)c1c([O-])c2ccc([O-])cc2oc1=O	ZINC000006483640	207142073	/nfs/dbraw/zinc/14/20/73/207142073.db2.gz	BWYLWGTZWSZVGB-UHFFFAOYSA-N	-2	0	373.748	2.987	40	0		FFABRL
COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000013339972	220064931	/nfs/dbraw/zinc/06/49/31/220064931.db2.gz	DACMHPFCZYVEQH-UHFFFAOYSA-N	-2	0	369.782	2.626	40	0		FFABRL
O=C([O-])[C@H](Cc1ccccc1)P(=O)([O-])[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000021964694	211332323	/nfs/dbraw/zinc/33/23/23/211332323.db2.gz	FQQUYFMJEIMMON-HOTGVXAUSA-N	-3	0	362.318	2.649	40	0		FFABRL
O=C([O-])c1ccc(N2C(=O)C[C@H](Sc3ccccc3C(=O)[O-])C2=O)cc1	ZINC000101273953	222266718	/nfs/dbraw/zinc/26/67/18/222266718.db2.gz	MTWVYCSFFYVPOB-AWEZNQCLSA-N	-2	0	371.370	2.507	40	0		FFABRL
O=C([O-])[C@H](Cc1ccccc1)N[C@H](c1ccc(Cl)cc1)[P@](=O)([O-])O	ZINC000001590390	210359506	/nfs/dbraw/zinc/35/95/06/210359506.db2.gz	UFDUGJQZMFXKIC-GJZGRUSLSA-N	-2	0	369.741	2.802	40	0		FFABRL
COc1ccc(S(=O)(=O)[N-]c2nc3ccccc3s2)cc1C(=O)[O-]	ZINC000226857016	509404163	/nfs/dbraw/zinc/40/41/63/509404163.db2.gz	HUXLJEFRWBCLBG-UHFFFAOYSA-N	-2	0	364.404	2.804	40	0		FFABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C1=O	ZINC000409123890	513099232	/nfs/dbraw/zinc/09/92/32/513099232.db2.gz	IVYRDHKWRWRVMJ-NTUHNPAUSA-N	-2	0	373.342	2.766	40	0		FFABRL
O=C([O-])[C@@H](Cc1ccccc1)P(=O)([O-])[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000021964700	220372135	/nfs/dbraw/zinc/37/21/35/220372135.db2.gz	FQQUYFMJEIMMON-HZPDHXFCSA-N	-3	0	362.318	2.649	40	0		FFABRL
CCc1onc(C)c1[N-]S(=O)(=O)c1cc(OC)c(C(=O)[O-])cc1Cl	ZINC000270424907	510804890	/nfs/dbraw/zinc/80/48/90/510804890.db2.gz	MORXBOPJCQVMAG-UHFFFAOYSA-N	-2	0	374.802	2.706	40	0		FFABRL
CC[C@H](C)n1nc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2)cc1C	ZINC000539400097	518030126	/nfs/dbraw/zinc/03/01/26/518030126.db2.gz	WRXSXVCDHUASCD-JTQLQIEISA-N	-2	0	367.427	2.670	40	0		FFABRL
COc1ccc(C(=O)[O-])c(-c2c(C(=O)[O-])ccc(OC)c2OC(C)=O)c1	ZINC000001721295	506268827	/nfs/dbraw/zinc/26/88/27/506268827.db2.gz	SJITYJAZAJCDIT-UHFFFAOYSA-N	-2	0	360.318	2.693	40	0		FFABRL
CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000013362413	220066285	/nfs/dbraw/zinc/06/62/85/220066285.db2.gz	HRCJNJYYYCCGAI-UHFFFAOYSA-N	-2	0	367.354	2.501	40	0		FFABRL
O=C([O-])c1ccc(N2C(=O)C[C@@H](Sc3ccccc3C(=O)[O-])C2=O)cc1	ZINC000016899515	220195571	/nfs/dbraw/zinc/19/55/71/220195571.db2.gz	MTWVYCSFFYVPOB-CQSZACIVSA-N	-2	0	371.370	2.507	40	0		FFABRL
O=C([O-])/C=C/c1cnc([N-]S(=O)(=O)c2ccc3ccccc3c2)nc1	ZINC000008701490	506661639	/nfs/dbraw/zinc/66/16/39/506661639.db2.gz	XBBKSQGSKIHOPF-VMPITWQZSA-N	-2	0	355.375	2.528	40	0		FFABRL
O=P([O-])([O-])c1ccc(-c2ccc(I)cc2)cc1	ZINC000001642164	204014855	/nfs/dbraw/zinc/01/48/55/204014855.db2.gz	RNMMMUDLNAIZHV-UHFFFAOYSA-N	-2	0	360.087	2.761	40	0		FFABRL
COc1cc(C(=O)[O-])ccc1OCCOc1ccc(C(=O)[O-])cc1OC	ZINC000145295792	508844043	/nfs/dbraw/zinc/84/40/43/508844043.db2.gz	YVSCZNYEVIOOKZ-UHFFFAOYSA-N	-2	0	362.334	2.558	40	0		FFABRL
COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1Cl	ZINC000223368835	509338342	/nfs/dbraw/zinc/33/83/42/509338342.db2.gz	JMRPGQAZGNZFSY-UHFFFAOYSA-N	-2	0	359.762	2.987	40	0		FFABRL
CCOc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)[O-])c1	ZINC000047949033	206080937	/nfs/dbraw/zinc/08/09/37/206080937.db2.gz	NLVDZINQWBHKFS-UHFFFAOYSA-N	-2	0	351.380	2.593	40	0		FFABRL
O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1	ZINC000016101430	507074150	/nfs/dbraw/zinc/07/41/50/507074150.db2.gz	VUFDAIKMBDCORZ-UHFFFAOYSA-N	-3	0	355.755	2.537	40	0		FFABRL
CC[C@@H](C)n1nc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)[O-])c2)cc1C	ZINC000539400098	518029966	/nfs/dbraw/zinc/02/99/66/518029966.db2.gz	WRXSXVCDHUASCD-SNVBAGLBSA-N	-2	0	367.427	2.670	40	0		FFABRL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000013340341	205093975	/nfs/dbraw/zinc/09/39/75/205093975.db2.gz	IBLHTYLYWZTSLD-UHFFFAOYSA-N	-3	0	355.755	2.537	40	0		FFABRL
O=C([O-])[C@H](Cc1ccccc1)N[C@@H](c1ccc(Cl)cc1)[P@](=O)([O-])O	ZINC000001590388	204013112	/nfs/dbraw/zinc/01/31/12/204013112.db2.gz	UFDUGJQZMFXKIC-LSDHHAIUSA-N	-2	0	369.741	2.802	40	0		FFABRL
O=C([O-])c1cccc(Cn2cc(/C=C3/NC(=O)[N-]C3=O)c3ccccc32)c1	ZINC000039557107	506452374	/nfs/dbraw/zinc/45/23/74/506452374.db2.gz	XAPNSXKRNKLMDK-CXUHLZMHSA-N	-2	0	361.357	2.568	40	0		FFABRL
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(C=O)c1O2	ZINC000001598047	506266041	/nfs/dbraw/zinc/26/60/41/506266041.db2.gz	FUCWJKJZOHOLEO-UHFFFAOYSA-N	-2	0	358.302	2.853	40	0	biogenic,in-vitro	FFABRL
CCc1nnc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])o1	ZINC000211525769	571211849	/nfs/dbraw/zinc/21/18/49/571211849.db2.gz	LHSIYCRIOJFXRP-OQZOHAQUSA-N	-2	0	372.406	2.732	40	0		FFABRL
COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ncsc1C(C)C	ZINC000288118836	257149593	/nfs/dbraw/zinc/14/95/93/257149593.db2.gz	CMSPCOBAMSLYBZ-UHFFFAOYSA-N	-2	0	370.452	2.703	40	0		FFABRL
O=C([O-])c1cc(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)ccc1F	ZINC000223372828	509337327	/nfs/dbraw/zinc/33/73/27/509337327.db2.gz	JIIPIPDRFYFAPT-UHFFFAOYSA-N	-2	0	356.400	2.660	40	0		FFABRL
O=C([O-])C[C@H](SCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[O-]	ZINC000016385362	207586767	/nfs/dbraw/zinc/58/67/67/207586767.db2.gz	ABGNUWVPGFAKCU-VIFPVBQESA-N	-2	0	352.195	2.593	40	0		FFABRL
COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1	ZINC000005134926	506424770	/nfs/dbraw/zinc/42/47/70/506424770.db2.gz	RTMFRHBOTSWWBK-UHFFFAOYSA-N	-2	0	365.407	2.522	40	0		FFABRL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)c1	ZINC000223371408	209191549	/nfs/dbraw/zinc/19/15/49/209191549.db2.gz	TWUFMKFTMQNLOB-UHFFFAOYSA-N	-2	0	356.400	2.660	40	0		FFABRL
CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1	ZINC000223369083	209191635	/nfs/dbraw/zinc/19/16/35/209191635.db2.gz	VWQMCOSNRCZHQC-UHFFFAOYSA-N	-2	0	367.354	2.501	40	0		FFABRL
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000007402552	506560544	/nfs/dbraw/zinc/56/05/44/506560544.db2.gz	NVNQAAHAXDMYOF-UHFFFAOYSA-N	-2	0	359.762	2.987	40	0		FFABRL
O=C([O-])[C@@H](Cc1ccccc1)[P@](=O)([O-])[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000014920993	507004310	/nfs/dbraw/zinc/00/43/10/507004310.db2.gz	FQQUYFMJEIMMON-IYBDPMFKSA-N	-3	0	362.318	2.649	40	0		FFABRL
CCCCc1nc(C=C(C(=O)[O-])C(=O)[O-])c(Cc2ccccc2C(=O)[O-])[nH]1	ZINC000299803662	511686990	/nfs/dbraw/zinc/68/69/90/511686990.db2.gz	MIOCPWPXNROGAJ-UHFFFAOYSA-N	-3	0	372.377	2.594	40	0		FFABRL
CCc1nnc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])o1	ZINC000211525675	571211869	/nfs/dbraw/zinc/21/18/69/571211869.db2.gz	LHSIYCRIOJFXRP-AUWXEVLLSA-N	-2	0	372.406	2.732	40	0		FFABRL
COc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c(OC)c1	ZINC000005134971	506424690	/nfs/dbraw/zinc/42/46/90/506424690.db2.gz	YIQPZSHEMWBEJQ-UHFFFAOYSA-N	-2	0	365.407	2.522	40	0		FFABRL
COc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)c1	ZINC000026919536	507621838	/nfs/dbraw/zinc/62/18/38/507621838.db2.gz	UJTMSNMBSVYCKF-UHFFFAOYSA-N	-2	0	355.799	2.777	40	0		FFABRL
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000223368772	222776942	/nfs/dbraw/zinc/77/69/42/222776942.db2.gz	MKGCSHFCIRAZNX-UHFFFAOYSA-N	-2	0	359.762	2.987	40	0		FFABRL
O=C([O-])C[C@@H](SCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)[O-]	ZINC000016385359	211160657	/nfs/dbraw/zinc/16/06/57/211160657.db2.gz	ABGNUWVPGFAKCU-SECBINFHSA-N	-2	0	352.195	2.593	40	0		FFABRL
COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1OP(=O)([O-])[O-]	ZINC000064447756	212037393	/nfs/dbraw/zinc/03/73/93/212037393.db2.gz	ZDWFMAHQGDEALT-UHFFFAOYSA-N	-2	0	365.253	2.814	40	0		FFABRL
O=C([O-])CCC(=O)c1cc(Br)c([O-])c(Br)c1	ZINC000005567093	506449226	/nfs/dbraw/zinc/44/92/26/506449226.db2.gz	PFFGPYUWISPTIL-UHFFFAOYSA-N	-2	0	351.978	2.965	40	0		FFABRL
CCOc1ccc(S(=O)(=O)[N-]c2nc(C)c(C(=O)[O-])s2)cc1C	ZINC000020156604	571133549	/nfs/dbraw/zinc/13/35/49/571133549.db2.gz	ULVPUHSQCZMLDN-UHFFFAOYSA-N	-2	0	356.425	2.658	40	0		FFABRL
CCOc1ccc(OCC)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1	ZINC000032601575	506269842	/nfs/dbraw/zinc/26/98/42/506269842.db2.gz	LJQKVIFDIHMTPS-UHFFFAOYSA-N	-2	0	365.407	2.983	40	0		FFABRL
CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000223370688	509338203	/nfs/dbraw/zinc/33/82/03/509338203.db2.gz	WOJUABHWTUOZLH-UHFFFAOYSA-N	-2	0	367.354	2.501	40	0		FFABRL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1nc(C)c(C(=O)[O-])s1	ZINC000020156606	571133842	/nfs/dbraw/zinc/13/38/42/571133842.db2.gz	HNGBLGDYASYOCO-UHFFFAOYSA-N	-2	0	362.816	2.613	40	0		FFABRL
CC(C)CC1C(=O)N=C(SCC(=O)Nc2ccc3c(c2)CCC3)N=C1[O-]	ZINC000013108296	220057630	/nfs/dbraw/zinc/05/76/30/220057630.db2.gz	WMSVQVIXRMMIOK-UHFFFAOYSA-N	-2	0	373.478	2.894	40	0		FFABRL
O=C([O-])[C@@H](Cc1ccccc1)N[C@@H](c1ccc(Cl)cc1)[P@](=O)([O-])O	ZINC000001590389	506266335	/nfs/dbraw/zinc/26/63/35/506266335.db2.gz	UFDUGJQZMFXKIC-HUUCEWRRSA-N	-2	0	369.741	2.802	40	0		FFABRL
C[C@H](CCc1ccc(S(=O)(=O)[O-])cc1)c1ccc(S(=O)(=O)[O-])cc1	ZINC000245189368	509879329	/nfs/dbraw/zinc/87/93/29/509879329.db2.gz	CLEHXFUWGKBKBS-GFCCVEGCSA-N	-2	0	370.448	2.916	40	0		FFABRL
CN(c1ccccc1C(=O)[O-])S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000226860687	222887692	/nfs/dbraw/zinc/88/76/92/222887692.db2.gz	WLTLSAXYIWIRIK-UHFFFAOYSA-N	-2	0	369.782	2.562	40	0		FFABRL
CCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1	ZINC000226857840	222887702	/nfs/dbraw/zinc/88/77/02/222887702.db2.gz	WXGLBNOJLRHOLO-UHFFFAOYSA-N	-2	0	363.391	2.607	40	0		FFABRL
CC(C)Cn1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c(C(F)F)n1	ZINC000534168193	517769972	/nfs/dbraw/zinc/76/99/72/517769972.db2.gz	JFELYYIOUYCGAU-UHFFFAOYSA-N	-2	0	373.381	2.976	40	0		FFABRL
CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000013339968	220064576	/nfs/dbraw/zinc/06/45/76/220064576.db2.gz	BEBKSQYBOHOJIQ-UHFFFAOYSA-N	-2	0	368.798	2.797	40	0		FFABRL
O=C([O-])c1ccc(O)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000225324681	509368967	/nfs/dbraw/zinc/36/89/67/509368967.db2.gz	KGDGYAHPGPLSJW-UHFFFAOYSA-N	-2	0	372.196	2.654	40	0		FFABRL
Cc1cc(Nc2ccccc2C(=O)[O-])n(-c2ccc(S(=O)(=O)[O-])cc2)n1	ZINC000255189962	571142320	/nfs/dbraw/zinc/14/23/20/571142320.db2.gz	UCCWLBXCIXOJQW-UHFFFAOYSA-N	-2	0	373.390	2.869	40	0		FFABRL
COc1ccc(S(=O)(=O)[N-]c2nc(C)c(C(=O)[O-])s2)cc1Cl	ZINC000020156598	571133891	/nfs/dbraw/zinc/13/38/91/571133891.db2.gz	WRYXEKPCHCTJFL-UHFFFAOYSA-N	-2	0	362.816	2.613	40	0		FFABRL
Cc1cc(Nc2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])n(-c2ccccc2)n1	ZINC000255189235	509919835	/nfs/dbraw/zinc/91/98/35/509919835.db2.gz	OPABIKFRPWBJEW-UHFFFAOYSA-N	-2	0	373.390	2.869	40	0		FFABRL