smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(C)C)cc2)S1	ZINC000408533565	257230265	/nfs/dbraw/zinc/23/02/65/257230265.db2.gz	ZACHXLFKEVDAAM-JYRVWZFOSA-N	-1	3	304.371	2.580	40	10		DFCBHM
COCc1ccc([C@H]2CCCN2C(=O)c2cccc(O)c2[O-])o1	ZINC000193166266	201001910	/nfs/dbraw/zinc/00/19/10/201001910.db2.gz	YZTWRJRSUISICM-CYBMUJFWSA-N	-1	3	317.341	2.815	40	10		DFCBHM
O=C([O-])C[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[O-])[NH2+]1	ZINC000096306139	337381256	/nfs/dbraw/zinc/38/12/56/337381256.db2.gz	NUACYGSJLNVLQB-BBATYDOGSA-N	-1	3	322.364	2.952	40	10		DFCBHM
O=c1oc2c(O)cc(O)cc2c2oc3cc([O-])c(O)cc3c21	ZINC000014726551	285228083	/nfs/dbraw/zinc/22/80/83/285228083.db2.gz	OBEHELRBTWMPHI-UHFFFAOYSA-N	-1	3	300.222	2.515	40	10	biogenic,in-vitro	DFCBHM
O=C(NC1=NC(=O)/C(=C/c2ccc([O-])cc2)S1)c1ccccc1	ZINC000409129760	257222543	/nfs/dbraw/zinc/22/25/43/257222543.db2.gz	MDHJRUIPBXCRPA-UVTDQMKNSA-N	-1	3	324.361	2.793	40	10		DFCBHM
COc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)c(C)c2)cc1	ZINC000003471592	181024566	/nfs/dbraw/zinc/02/45/66/181024566.db2.gz	XEBOBGBYXUHGBP-UHFFFAOYSA-N	-1	3	307.371	2.818	40	10		DFCBHM
CCCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1	ZINC000409024140	257224265	/nfs/dbraw/zinc/22/42/65/257224265.db2.gz	AAWVIDCCDNOHSB-LCYFTJDESA-N	-1	3	304.371	2.582	40	10		DFCBHM
COc1ccc(S(=O)(=O)[N-]c2c(C)cc(O)cc2C)cc1	ZINC000000193558	425543981	/nfs/dbraw/zinc/54/39/81/425543981.db2.gz	UXSFANIQULVRMS-UHFFFAOYSA-N	-1	3	307.371	2.818	40	10	in-vitro	DFCBHM
COc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)cc2C)cc1	ZINC000003074594	425608242	/nfs/dbraw/zinc/60/82/42/425608242.db2.gz	BHXXMSYYLCOMSE-UHFFFAOYSA-N	-1	3	307.371	2.818	40	10		DFCBHM
O=C([O-])C[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2[O-])[NH2+]1	ZINC000096306140	337381250	/nfs/dbraw/zinc/38/12/50/337381250.db2.gz	NUACYGSJLNVLQB-ZMZPIMSZSA-N	-1	3	322.364	2.952	40	10		DFCBHM
Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(O)c([O-])c(O)c2)cc1	ZINC000041125360	183168819	/nfs/dbraw/zinc/16/88/19/183168819.db2.gz	QDWCQSXHHCMDLQ-SNVBAGLBSA-N	-1	3	316.309	2.540	40	10		DFCBHM
O=C1OC2(CCCC2)OC(=O)C1=Cc1cc(Cl)ccc1[O-]	ZINC000058865848	425898344	/nfs/dbraw/zinc/89/83/44/425898344.db2.gz	ZUCVTHURJCINLC-UHFFFAOYSA-N	-1	3	308.717	2.799	40	10		DFCBHM
CCO[C@@H]1C[C@H](N(C)C(=O)c2cccc(O)c2[O-])C12CCC2	ZINC000193136786	427671286	/nfs/dbraw/zinc/67/12/86/427671286.db2.gz	AKUYRRAPTGDHRU-UONOGXRCSA-N	-1	3	305.374	2.518	40	10		DFCBHM
COc1cc(-c2cc(-c3cccc(O)c3[O-])nn2C)ccc1O	ZINC000257278468	203006275	/nfs/dbraw/zinc/00/62/75/203006275.db2.gz	OCKGHGICHFMUAQ-UHFFFAOYSA-N	-1	3	312.325	2.880	40	10		DFCBHM
CCCOc1ccccc1/C=C1\SC([N-]C(C)=O)=NC1=O	ZINC000409024223	257224089	/nfs/dbraw/zinc/22/40/89/257224089.db2.gz	BWIMHFKQBDPCIJ-LCYFTJDESA-N	-1	3	304.371	2.582	40	10		DFCBHM
O=C([O-])C[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[O-])[NH2+]1	ZINC000096306141	337381208	/nfs/dbraw/zinc/38/12/08/337381208.db2.gz	NUACYGSJLNVLQB-ADLMAVQZSA-N	-1	3	322.364	2.952	40	10		DFCBHM
Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccc(N3CCCC3)cc1)C2	ZINC000019576601	425790607	/nfs/dbraw/zinc/79/06/07/425790607.db2.gz	JWRJUKOLMZRZSD-UHFFFAOYSA-N	-1	3	324.428	2.649	40	10		DFCBHM
CCO[C@H]1C[C@H](N(C)C(=O)c2cccc(O)c2[O-])C12CCC2	ZINC000193136798	427673160	/nfs/dbraw/zinc/67/31/60/427673160.db2.gz	AKUYRRAPTGDHRU-KBPBESRZSA-N	-1	3	305.374	2.518	40	10		DFCBHM
Cc1nn(C(C)(C)C)cc1[C@@H](C)NC(=O)c1cccc(O)c1[O-]	ZINC000193165133	201000414	/nfs/dbraw/zinc/00/04/14/201000414.db2.gz	WLZPEBBARPBTCP-SNVBAGLBSA-N	-1	3	317.389	2.849	40	10		DFCBHM
CCOc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Cl	ZINC000027369850	425815810	/nfs/dbraw/zinc/81/58/10/425815810.db2.gz	SZVPYBGTBRYVAE-KPKJPENVSA-N	-1	3	324.789	2.845	40	10		DFCBHM
Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2	ZINC000074931892	191389063	/nfs/dbraw/zinc/38/90/63/191389063.db2.gz	DBHDNWGMNFPLJE-UHFFFAOYSA-N	-1	3	309.318	2.664	40	10		DFCBHM
Cc1nn(C(C)(C)C)cc1[C@H](C)NC(=O)c1cccc(O)c1[O-]	ZINC000193165146	201001536	/nfs/dbraw/zinc/00/15/36/201001536.db2.gz	WLZPEBBARPBTCP-JTQLQIEISA-N	-1	3	317.389	2.849	40	10		DFCBHM
COc1c(O)c(=O)c2c([O-])cc(-c3ccccc3)oc-2c1OC	ZINC000000338159	425554561	/nfs/dbraw/zinc/55/45/61/425554561.db2.gz	HVTJLUHYOBNEKD-UHFFFAOYSA-N	-1	3	314.293	2.888	40	10		DFCBHM
COc1c(O)c([O-])c2c(=O)cc(-c3ccccc3)oc2c1OC	ZINC000000338159	425554565	/nfs/dbraw/zinc/55/45/65/425554565.db2.gz	HVTJLUHYOBNEKD-UHFFFAOYSA-N	-1	3	314.293	2.888	40	10		DFCBHM
O=C([O-])C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2[O-])[NH2+]1	ZINC000096306138	337381233	/nfs/dbraw/zinc/38/12/33/337381233.db2.gz	NUACYGSJLNVLQB-VOJFVSQTSA-N	-1	3	322.364	2.952	40	10		DFCBHM
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1c([O-])ccc2ccccc21	ZINC000408895053	257225849	/nfs/dbraw/zinc/22/58/49/257225849.db2.gz	SXIPBJUHBVPMCO-GDNBJRDFSA-N	-1	3	323.348	2.848	40	10		DFCBHM
COc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O	ZINC000001081534	425575537	/nfs/dbraw/zinc/57/55/37/425575537.db2.gz	DSAJORLEPQBKDA-CQSZACIVSA-N	-1	3	302.282	2.519	40	10	biogenic,in-vitro	DFCBHM
CC(C)COC(=O)c1ccc2c(c1[O-])C(=O)c1ccccc1C2=O	ZINC000004891444	181168423	/nfs/dbraw/zinc/16/84/23/181168423.db2.gz	LFMPMDRETAJZCQ-UHFFFAOYSA-N	-1	3	324.332	2.980	40	10		DFCBHM
CN(Cc1cc(F)c(F)c(F)c1)C(=O)c1cccc(O)c1[O-]	ZINC000193153841	399176180	/nfs/dbraw/zinc/17/61/80/399176180.db2.gz	IBQKZZVUDKIXEI-UHFFFAOYSA-N	-1	3	311.259	2.787	40	10		DFCBHM
COc1ccc([C@H]2Nc3ccccc3C3=NCCCN32)c([O-])c1	ZINC000012144191	425720031	/nfs/dbraw/zinc/72/00/31/425720031.db2.gz	JQQHDVNUSNHTLZ-SFHVURJKSA-N	-1	3	309.369	2.977	40	10		DFCBHM
COCc1ccc([C@@H]2CCCN2C(=O)c2cccc(O)c2[O-])o1	ZINC000193166252	201001792	/nfs/dbraw/zinc/00/17/92/201001792.db2.gz	YZTWRJRSUISICM-ZDUSSCGKSA-N	-1	3	317.341	2.815	40	10		DFCBHM
O=C(NC1=NC(=O)/C(=C/c2ccccc2[O-])S1)c1ccccc1	ZINC000409125412	257222515	/nfs/dbraw/zinc/22/25/15/257222515.db2.gz	FIKWQGSXERDZQN-UVTDQMKNSA-N	-1	3	324.361	2.793	40	10		DFCBHM
CCCOc1cccc(/C=C2/SC([N-]C(C)=O)=NC2=O)c1	ZINC000002817349	425603365	/nfs/dbraw/zinc/60/33/65/425603365.db2.gz	SYSOKRWGDKYENE-UKTHLTGXSA-N	-1	3	304.371	2.582	40	10		DFCBHM
CCO[C@@H]1C[C@@H](N(C)C(=O)c2cccc(O)c2[O-])C12CCC2	ZINC000193136811	427672159	/nfs/dbraw/zinc/67/21/59/427672159.db2.gz	AKUYRRAPTGDHRU-ZIAGYGMSSA-N	-1	3	305.374	2.518	40	10		DFCBHM
Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(O)c([O-])c(O)c2)cc1	ZINC000041125361	183168891	/nfs/dbraw/zinc/16/88/91/183168891.db2.gz	QDWCQSXHHCMDLQ-JTQLQIEISA-N	-1	3	316.309	2.540	40	10		DFCBHM
O=C1c2ccccc2C(=O)c2c(O)c(N3CCCCC3)cc([O-])c21	ZINC000005011641	285022684	/nfs/dbraw/zinc/02/26/84/285022684.db2.gz	FNYPMTRKIHCFGY-UHFFFAOYSA-N	-1	3	323.348	2.864	40	10		DFCBHM
CC(=O)NC1=NC(=O)/C(=C/c2c([O-])ccc3ccccc32)S1	ZINC000409025949	257224095	/nfs/dbraw/zinc/22/40/95/257224095.db2.gz	BKOYJDORZLIXJO-ZSOIEALJSA-N	-1	3	312.350	2.652	40	10		DFCBHM
COc1ccc([C@@H]2Nc3ccccc3C3=NCCCN32)c([O-])c1	ZINC000012144190	425719467	/nfs/dbraw/zinc/71/94/67/425719467.db2.gz	JQQHDVNUSNHTLZ-GOSISDBHSA-N	-1	3	309.369	2.977	40	10		DFCBHM
O=C(NCc1nc2ccccc2n1C1CC1)c1cccc(O)c1[O-]	ZINC000193163482	201001500	/nfs/dbraw/zinc/00/15/00/201001500.db2.gz	WAWSILKZPHDDER-UHFFFAOYSA-N	-1	3	323.352	2.712	40	10		DFCBHM
O=C1c2cccc([O-])c2C(=O)c2c(Br)cccc21	ZINC000004104918	285017656	/nfs/dbraw/zinc/01/76/56/285017656.db2.gz	XWSDVEBDCDDEDI-UHFFFAOYSA-N	-1	3	303.111	2.930	40	10	biogenic,in-vitro	DFCBHM
CCO[C@H]1C[C@@H](N(C)C(=O)c2cccc(O)c2[O-])C12CCC2	ZINC000193136823	427671352	/nfs/dbraw/zinc/67/13/52/427671352.db2.gz	AKUYRRAPTGDHRU-KGLIPLIRSA-N	-1	3	305.374	2.518	40	10		DFCBHM