smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1ccc(F)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl	ZINC000790392874	1078013673	/nfs/dbraw/zinc/01/36/73/1078013673.db2.gz	CCRKQQXJPFJMQT-UHFFFAOYSA-N	-2	0	413.810	2.999	20	30		HFEDRL
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(OC)cc2Cl)cc1	ZINC000790394818	1078014421	/nfs/dbraw/zinc/01/44/21/1078014421.db2.gz	WYTKDWWVYGKRDI-UHFFFAOYSA-N	-2	0	424.862	2.763	20	30		HFEDRL
COc1cc(/C=C\C(=O)c2cccc(C(=O)[O-])c2)c([N+](=O)[O-])cc1OCC(=O)[O-]	ZINC000806558734	1079820075	/nfs/dbraw/zinc/82/00/75/1079820075.db2.gz	KCOHVIMOVLCHPI-WAYWQWQTSA-N	-2	0	401.327	2.661	20	30		HFEDRL
CN1C/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C(=O)/C(=C\c2cc([O-])ccc2[N+](=O)[O-])C1	ZINC000772802080	1077910307	/nfs/dbraw/zinc/91/03/07/1077910307.db2.gz	KKMRKCFRKXBQSY-LRSUZXNRSA-N	-2	0	411.370	2.896	20	30		HFEDRL
Cc1c(Br)c(C)n([N-]C(=O)c2cc(F)cc(Cl)c2[O-])c(=O)c1C#N	ZINC000791172710	1077326930	/nfs/dbraw/zinc/32/69/30/1077326930.db2.gz	ITLJQNBFZWIBDH-UHFFFAOYSA-N	-2	0	414.618	2.981	20	30		HFEDRL
N#Cc1ccc(O)c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2OC(F)(F)F)c1	ZINC000792699453	1077977798	/nfs/dbraw/zinc/97/77/98/1077977798.db2.gz	VCXQNXLKNYWGOG-UHFFFAOYSA-N	-2	0	402.306	2.661	20	30		HFEDRL
COc1cc(Cl)c(S(=O)(=O)[N-]c2cc(N(C)C)ccc2C#N)cc1C(=O)[O-]	ZINC000790397842	1078025152	/nfs/dbraw/zinc/02/51/52/1078025152.db2.gz	FZSQKZAKGZEBFS-UHFFFAOYSA-N	-2	0	409.851	2.785	20	30		HFEDRL
C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl	ZINC000790395288	1078009000	/nfs/dbraw/zinc/00/90/00/1078009000.db2.gz	SUZCZPYYWUAQTM-UHFFFAOYSA-N	-2	0	413.810	2.999	20	30		HFEDRL
COc1cc(Cl)c(S(=O)(=O)[N-]c2nn(C(C)(C)C)cc2C#N)cc1C(=O)[O-]	ZINC000790395403	1078014752	/nfs/dbraw/zinc/01/47/52/1078014752.db2.gz	VTCYUWJBCXJBTQ-UHFFFAOYSA-N	-2	0	412.855	2.671	20	30		HFEDRL
Cc1cc(F)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccn(-c2cccc(F)c2C#N)n1	ZINC000793416046	1078163581	/nfs/dbraw/zinc/16/35/81/1078163581.db2.gz	NSOQZGBRKAZEBV-UHFFFAOYSA-N	-2	0	418.381	2.830	20	30		HFEDRL
C#C[C@@H](CCC)NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[O-]	ZINC000791743869	1077534996	/nfs/dbraw/zinc/53/49/96/1077534996.db2.gz	UIUFFOLEYQWHHP-ZDUSSCGKSA-N	-2	0	417.443	2.633	20	30		HFEDRL
O=C([O-])CCOc1cccc(/C=C\C(=O)c2ccc([O-])c(CN3CCOCC3)c2)c1	ZINC000746683782	1076817061	/nfs/dbraw/zinc/81/70/61/1076817061.db2.gz	GCDWENNIDLVQFL-XQRVVYSFSA-N	-2	0	411.454	2.974	20	30		HFEDRL
N#CCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2OC(F)(F)F)c1	ZINC000792699336	1077977802	/nfs/dbraw/zinc/97/78/02/1077977802.db2.gz	SFPNUOSHNPYFSZ-UHFFFAOYSA-N	-2	0	416.333	2.987	20	30		HFEDRL
CN1C/C(=C\c2cc([O-])ccc2[N+](=O)[O-])C(=O)/C(=C\c2cc([O-])ccc2[N+](=O)[O-])C1	ZINC000772802078	1077910238	/nfs/dbraw/zinc/91/02/38/1077910238.db2.gz	KKMRKCFRKXBQSY-GEMWTQJRSA-N	-2	0	411.370	2.896	20	30		HFEDRL
O=C([O-])CCOc1cccc(/C=C/C(=O)c2ccc([O-])c(CN3CCOCC3)c2)c1	ZINC000746683781	1076816997	/nfs/dbraw/zinc/81/69/97/1076816997.db2.gz	GCDWENNIDLVQFL-GQCTYLIASA-N	-2	0	411.454	2.974	20	30		HFEDRL
COc1cc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2OCC#N)cc1C(=O)[O-]	ZINC000790397358	1078025164	/nfs/dbraw/zinc/02/51/64/1078025164.db2.gz	CXGLKXUZQAUYOE-UHFFFAOYSA-N	-2	0	414.798	2.889	20	30		HFEDRL
C#C[C@H](CCC)NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[O-]	ZINC000791743867	1077535049	/nfs/dbraw/zinc/53/50/49/1077535049.db2.gz	UIUFFOLEYQWHHP-CYBMUJFWSA-N	-2	0	417.443	2.633	20	30		HFEDRL
COc1cc(/C=C/C(=O)c2cccc(C(=O)[O-])c2)c([N+](=O)[O-])cc1OCC(=O)[O-]	ZINC000806558733	1079819983	/nfs/dbraw/zinc/81/99/83/1079819983.db2.gz	KCOHVIMOVLCHPI-AATRIKPKSA-N	-2	0	401.327	2.661	20	30		HFEDRL
COCCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1C	ZINC000793407335	1078157943	/nfs/dbraw/zinc/15/79/43/1078157943.db2.gz	FTGXGYGXBYEFIP-UHFFFAOYSA-N	-2	0	408.407	2.530	20	30		HFEDRL
O=C([O-])c1c(F)cc(C[N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F	ZINC000793985949	1078356930	/nfs/dbraw/zinc/35/69/30/1078356930.db2.gz	GMMGMOYOVDZIFB-UHFFFAOYSA-N	-2	0	417.258	2.837	20	30		HFEDRL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl	ZINC000790386089	1078011446	/nfs/dbraw/zinc/01/14/46/1078011446.db2.gz	KGCIBTHDJVKYJH-UHFFFAOYSA-N	-2	0	424.862	2.763	20	30		HFEDRL
CN1C/C(=C\c2cc([O-])ccc2[N+](=O)[O-])C(=O)/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C1	ZINC000772802084	1077910318	/nfs/dbraw/zinc/91/03/18/1077910318.db2.gz	KKMRKCFRKXBQSY-MKFXEVHTSA-N	-2	0	411.370	2.896	20	30		HFEDRL