smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000014253339	556409864	/nfs/dbraw/zinc/40/98/64/556409864.db2.gz	YFXJNUAHFPDGGA-UHFFFAOYSA-N	-2	3	430.551	4.159	50	10		IICAHL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)c(-c3c(O)ccc4ccccc43)c2)cc1	ZINC000001926343	556574708	/nfs/dbraw/zinc/57/47/08/556574708.db2.gz	YJJLDFAQGHGQBL-UHFFFAOYSA-N	-2	3	435.457	4.417	50	10		IICAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1[O-]	ZINC000034221893	556806076	/nfs/dbraw/zinc/80/60/76/556806076.db2.gz	OTNRQFCLIBVRPV-AUWJEWJLSA-N	-2	3	445.269	4.287	50	10		IICAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc2c(c1)OCCO2	ZINC000085879137	568838977	/nfs/dbraw/zinc/83/89/77/568838977.db2.gz	CHOFXPOQYAMUPD-UHFFFAOYSA-N	-2	3	433.420	4.054	50	10	biogenic	IICAHL
COC(=O)C[C@@H](c1cccs1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222691	569387159	/nfs/dbraw/zinc/38/71/59/569387159.db2.gz	QOUHRZBJCYOHRS-ZDUSSCGKSA-N	-2	3	438.457	4.333	50	10	biogenic	IICAHL
O=C([O-])CSc1cc([N-]S(=O)(=O)c2cccc3cccnc32)c2ccccc2c1[O-]	ZINC000002685508	556575135	/nfs/dbraw/zinc/57/51/35/556575135.db2.gz	VLNZGUJFOJIUFV-UHFFFAOYSA-N	-3	3	440.502	4.071	50	10		IICAHL
CCc1ccc(S(=O)(=O)[N-]c2cc(SCCC(=O)[O-])c([O-])c3ccccc23)cc1	ZINC000008834636	569477971	/nfs/dbraw/zinc/47/79/71/569477971.db2.gz	JNYAESHEZPSMSG-UHFFFAOYSA-N	-3	3	431.535	4.475	50	10		IICAHL
Cc1ccc(N2C(=O)C(=Cc3cc(Br)ccc3[O-])C(=O)[N-]C2=S)cc1C	ZINC000034138524	556790990	/nfs/dbraw/zinc/79/09/90/556790990.db2.gz	ZTYWHIBEBXJZFY-DHDCSXOGSA-N	-2	3	431.311	4.443	50	10		IICAHL
CCOc1ccc(S(=O)(=O)[N-]c2cc(SCCC(=O)[O-])c([O-])c3ccccc23)cc1	ZINC000008870768	569480625	/nfs/dbraw/zinc/48/06/25/569480625.db2.gz	BJESOVIMAVAUGO-UHFFFAOYSA-N	-3	3	447.534	4.312	50	10		IICAHL
CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1[O-]	ZINC000015930366	556565107	/nfs/dbraw/zinc/56/51/07/556565107.db2.gz	SYSVZFJWBHFZLC-OVCLIPMQSA-N	-2	3	445.269	4.058	50	10		IICAHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1	ZINC000038172454	569462226	/nfs/dbraw/zinc/46/22/26/569462226.db2.gz	PXZKTAKTIUCLTG-UHFFFAOYSA-N	-2	3	427.463	4.378	50	10		IICAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1	ZINC000012630631	524323671	/nfs/dbraw/zinc/32/36/71/524323671.db2.gz	IENUMMSKMAUATO-UHFFFAOYSA-N	-2	3	448.541	4.353	50	10		IICAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1	ZINC000012605747	525608961	/nfs/dbraw/zinc/60/89/61/525608961.db2.gz	OOUTUBFXRZVCRV-UHFFFAOYSA-N	-2	3	434.514	4.044	50	10		IICAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1	ZINC000001232935	555686929	/nfs/dbraw/zinc/68/69/29/555686929.db2.gz	OZHNDJFQAQOYJE-UHFFFAOYSA-N	-2	3	438.530	4.441	50	10		IICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1[O-]	ZINC000015836927	557467989	/nfs/dbraw/zinc/46/79/89/557467989.db2.gz	YOOWGBRISIQJBG-KPKJPENVSA-N	-2	3	435.263	4.073	50	10		IICAHL
COC(=O)C[C@@H](c1ccc(C)o1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222741	569387203	/nfs/dbraw/zinc/38/72/03/569387203.db2.gz	YDODPLRRKQIYJX-AWEZNQCLSA-N	-2	3	436.416	4.173	50	10	biogenic	IICAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c1	ZINC000012507889	524195584	/nfs/dbraw/zinc/19/55/84/524195584.db2.gz	LENLCPSRXVAYBB-UHFFFAOYSA-N	-2	3	434.514	4.044	50	10		IICAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(Br)c2Br)cc1	ZINC000006142933	556077503	/nfs/dbraw/zinc/07/75/03/556077503.db2.gz	BEEBWHDZVNRBNB-UHFFFAOYSA-N	-2	3	435.137	4.335	50	10		IICAHL
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc([O-])c(Cl)c1	ZINC000034138064	556790932	/nfs/dbraw/zinc/79/09/32/556790932.db2.gz	ANUKKSKAGYSWHO-GHXNOFRVSA-N	-2	3	437.702	4.480	50	10		IICAHL
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Br)ccc1[O-]	ZINC000034222244	568896154	/nfs/dbraw/zinc/89/61/54/568896154.db2.gz	SDBVDVSOAGADHQ-JYRVWZFOSA-N	-2	3	437.702	4.480	50	10		IICAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc([N+](=O)[O-])s1	ZINC000095472178	569372161	/nfs/dbraw/zinc/37/21/61/569372161.db2.gz	CJXGBAZZROOODE-UHFFFAOYSA-N	-2	3	426.410	4.253	50	10		IICAHL
COC(=O)C[C@@H](c1ccsc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222332	569387236	/nfs/dbraw/zinc/38/72/36/569387236.db2.gz	UTWPTPMKMRQBNF-AWEZNQCLSA-N	-2	3	438.457	4.333	50	10	biogenic	IICAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	ZINC000003123189	556840656	/nfs/dbraw/zinc/84/06/56/556840656.db2.gz	YJTGQKYNIMTIJJ-UHFFFAOYSA-N	-2	3	436.942	4.250	50	10		IICAHL
Cc1c(Br)c([O-])c(C(C)C)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000006142720	568845415	/nfs/dbraw/zinc/84/54/15/568845415.db2.gz	RXCNCAARFILFPS-UHFFFAOYSA-N	-2	3	429.292	4.296	50	10		IICAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1[O-]	ZINC000033926127	521959795	/nfs/dbraw/zinc/95/97/95/521959795.db2.gz	DLXVONTVAJQKBC-AUWJEWJLSA-N	-2	3	445.269	4.287	50	10		IICAHL
CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1[O-]	ZINC000008456895	556186181	/nfs/dbraw/zinc/18/61/81/556186181.db2.gz	JEDRPHWYZUKTTP-VIZOYTHASA-N	-2	3	445.269	4.058	50	10		IICAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(C)cc3)c([O-])c(C)c2C)cc1	ZINC000022135292	525593979	/nfs/dbraw/zinc/59/39/79/525593979.db2.gz	WEQQUKYTJKLEKB-UHFFFAOYSA-N	-2	3	445.562	4.259	50	10		IICAHL
Cc1ccc(S(=O)(=O)[N-]c2c(C)cc([O-])c(S(=O)(=O)c3ccc(C)cc3)c2C)cc1	ZINC000000828490	555565709	/nfs/dbraw/zinc/56/57/09/555565709.db2.gz	GATHNHXENHEIBR-UHFFFAOYSA-N	-2	3	445.562	4.259	50	10		IICAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cc2ccccc2[nH]c1=O	ZINC000085878719	568838514	/nfs/dbraw/zinc/83/85/14/568838514.db2.gz	LSFDVZYSUDDWHL-UHFFFAOYSA-N	-2	3	442.431	4.125	50	10	biogenic	IICAHL
CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1	ZINC000009427543	132316851	/nfs/dbraw/zinc/31/68/51/132316851.db2.gz	QHTIXXPZKASWSP-KPENOIPVSA-N	-2	3	443.297	4.335	50	10		IICAHL
Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)c(Br)c1[O-]	ZINC000006142721	556077500	/nfs/dbraw/zinc/07/75/00/556077500.db2.gz	WHBUJXVIOFIKBK-UHFFFAOYSA-N	-2	3	429.292	4.296	50	10		IICAHL
CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1[O-]	ZINC000013914920	569157303	/nfs/dbraw/zinc/15/73/03/569157303.db2.gz	JEDRPHWYZUKTTP-CHHVJCJISA-N	-2	3	445.269	4.058	50	10		IICAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(CC)cc3)cc2)cc1	ZINC000001200612	555678251	/nfs/dbraw/zinc/67/82/51/555678251.db2.gz	SSAKMKYFPROWOX-UHFFFAOYSA-N	-2	3	444.578	4.413	50	10		IICAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1	ZINC000009670134	562975067	/nfs/dbraw/zinc/97/50/67/562975067.db2.gz	DMROXKJYJAOOGW-UHFFFAOYSA-N	-2	3	440.905	4.081	50	10		IICAHL
Cc1cc(S(=O)(=O)[N-]c2cc(SCCC(=O)[O-])c([O-])c3ccccc23)ccc1F	ZINC000008870886	569291701	/nfs/dbraw/zinc/29/17/01/569291701.db2.gz	GOGXWCBUBCIWFG-UHFFFAOYSA-N	-3	3	435.498	4.361	50	10		IICAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000022239175	557186929	/nfs/dbraw/zinc/18/69/29/557186929.db2.gz	QSYCRTOVGOHYHZ-ONNFQVAWSA-N	-2	3	441.654	4.027	50	10		IICAHL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Cl)ccc1[O-]	ZINC000020436913	557521010	/nfs/dbraw/zinc/52/10/10/557521010.db2.gz	DQBHMCKUNXPXMC-QPEQYQDCSA-N	-2	3	437.702	4.480	50	10		IICAHL
O=S(=O)([N-]c1nccs1)c1ccc(NCc2cc(Br)ccc2[O-])cc1	ZINC000001125472	568661192	/nfs/dbraw/zinc/66/11/92/568661192.db2.gz	XAGGJULJTPKVCF-UHFFFAOYSA-N	-2	3	440.344	4.024	50	10		IICAHL
CCc1ccc(S(=O)(=O)[N-]c2cc(S[C@H](C)C(=O)[O-])c([O-])c3ccccc23)cc1	ZINC000008835917	569477960	/nfs/dbraw/zinc/47/79/60/569477960.db2.gz	SSNVKVNCGLUBFR-CYBMUJFWSA-N	-3	3	431.535	4.474	50	10		IICAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1coc2ccccc2c1=O	ZINC000085879065	568839017	/nfs/dbraw/zinc/83/90/17/568839017.db2.gz	MFGQMPCAUOMBBU-UHFFFAOYSA-N	-2	3	443.415	4.390	50	10	biogenic	IICAHL
COC(=O)C[C@H](c1ccsc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222334	569387254	/nfs/dbraw/zinc/38/72/54/569387254.db2.gz	UTWPTPMKMRQBNF-CQSZACIVSA-N	-2	3	438.457	4.333	50	10	biogenic	IICAHL
Cc1c([N-]S(=O)(=O)c2ccccc2)cc(C(C)C)c([O-])c1S(=O)(=O)c1ccccc1	ZINC000002503809	569406042	/nfs/dbraw/zinc/40/60/42/569406042.db2.gz	LRKVSWKZNLNUGN-UHFFFAOYSA-N	-2	3	445.562	4.458	50	10		IICAHL
Cc1ccc(C)c(N2C(=O)C(=Cc3ccc([O-])c(Br)c3)C(=O)[N-]C2=S)c1	ZINC000001407663	132245040	/nfs/dbraw/zinc/24/50/40/132245040.db2.gz	HJISYJCFRAFSOX-MDWZMJQESA-N	-2	3	431.311	4.443	50	10		IICAHL
CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1	ZINC000009427541	132316840	/nfs/dbraw/zinc/31/68/40/132316840.db2.gz	QHTIXXPZKASWSP-YUSFRKCESA-N	-2	3	443.297	4.335	50	10		IICAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(SCC(=O)[O-])c(O)c3ccccc23)c(C)c1	ZINC000006133496	562946223	/nfs/dbraw/zinc/94/62/23/562946223.db2.gz	ABWNMWCRHJJOHC-UHFFFAOYSA-N	-2	3	431.535	4.448	50	10		IICAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(SCC(=O)[O-])c([O-])c3ccccc23)c(C)c1	ZINC000006133496	562946224	/nfs/dbraw/zinc/94/62/24/562946224.db2.gz	ABWNMWCRHJJOHC-UHFFFAOYSA-N	-3	3	431.535	4.448	50	10		IICAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(SCC(=O)[O-])c([O-])c3ccccc23)cc1C	ZINC000008683953	562962100	/nfs/dbraw/zinc/96/21/00/562962100.db2.gz	NONUKFOJUHFZAO-UHFFFAOYSA-N	-3	3	431.535	4.448	50	10		IICAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000001161603	535659220	/nfs/dbraw/zinc/65/92/20/535659220.db2.gz	OSMARGMDUNHWEA-MLPAPPSSSA-N	-2	3	435.263	4.073	50	10		IICAHL
O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(Cl)ccc1[O-]	ZINC000002919657	132258785	/nfs/dbraw/zinc/25/87/85/132258785.db2.gz	CALBVRUHQLUENT-IZZDOVSWSA-N	-2	3	427.696	4.184	50	10		IICAHL
COC(=O)C[C@H](c1cccs1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222693	569387126	/nfs/dbraw/zinc/38/71/26/569387126.db2.gz	QOUHRZBJCYOHRS-CYBMUJFWSA-N	-2	3	438.457	4.333	50	10	biogenic	IICAHL
COC(=O)C[C@H](c1ccc(C)o1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222740	569387243	/nfs/dbraw/zinc/38/72/43/569387243.db2.gz	YDODPLRRKQIYJX-CQSZACIVSA-N	-2	3	436.416	4.173	50	10	biogenic	IICAHL
CCc1ccc(S(=O)(=O)[N-]c2cc(S[C@@H](C)C(=O)[O-])c([O-])c3ccccc23)cc1	ZINC000008834635	569477949	/nfs/dbraw/zinc/47/79/49/569477949.db2.gz	SSNVKVNCGLUBFR-ZDUSSCGKSA-N	-3	3	431.535	4.474	50	10		IICAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)s1	ZINC000009868103	569572293	/nfs/dbraw/zinc/57/22/93/569572293.db2.gz	YZXMDWCKOFNIDN-UHFFFAOYSA-N	-2	3	446.934	4.142	50	10		IICAHL