smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000020458797	526982374	/nfs/dbraw/zinc/98/23/74/526982374.db2.gz	IUSOURIFPFYSAF-UHFFFAOYSA-N	-2	1	472.548	2.810	40	0		JFABML
O=c1nc2[nH]cccc-2c([O-])c1[C@@H](c1ccc2c(c1)OCO2)c1c(=O)[nH]c2ncccc2c1[O-]	ZINC000016430844	527468867	/nfs/dbraw/zinc/46/88/67/527468867.db2.gz	DNPNCLVGCVXSQE-UHFFFAOYSA-N	-2	1	456.414	2.892	40	0		JFABML
Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1N1CCCC1=O	ZINC000020490108	525421942	/nfs/dbraw/zinc/42/19/42/525421942.db2.gz	VNZAKSBURKJAGB-UHFFFAOYSA-N	-2	1	487.563	2.513	40	0		JFABML
O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)cc(I)c2[O-])C1=O	ZINC000009323692	555096705	/nfs/dbraw/zinc/09/67/05/555096705.db2.gz	PEWZZZXRFVLMOM-KRXBUXKQSA-N	-2	1	484.065	2.880	40	0		JFABML
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000038752067	569806278	/nfs/dbraw/zinc/80/62/78/569806278.db2.gz	XFKFFQGBDBVQOC-UHFFFAOYSA-N	-2	1	478.577	2.872	40	0		JFABML
O=C([O-])c1ccc(COc2ccc(C=C3NC(=S)[N-]C3=O)cc2I)cc1	ZINC000408783222	570042163	/nfs/dbraw/zinc/04/21/63/570042163.db2.gz	MNEMDJRSFMCERR-RIYZIHGNSA-N	-2	1	480.283	2.914	40	0		JFABML
COc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)nc(OC)n1	ZINC000011851842	555835147	/nfs/dbraw/zinc/83/51/47/555835147.db2.gz	MRTJYWXIVOYQSF-UHFFFAOYSA-N	-2	1	484.943	2.749	40	0		JFABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1Cl	ZINC000038755920	569807167	/nfs/dbraw/zinc/80/71/67/569807167.db2.gz	RFVNLRISHSRZKY-UHFFFAOYSA-N	-2	1	453.929	3.345	40	0		JFABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1F	ZINC000019932840	555550330	/nfs/dbraw/zinc/55/03/30/555550330.db2.gz	XRXMNKQHLKRXER-UHFFFAOYSA-N	-2	1	466.516	2.843	40	0		JFABML
CC[N@@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000334163715	570185257	/nfs/dbraw/zinc/18/52/57/570185257.db2.gz	KUGDDKPPLGAMHM-WHSBFGAESA-N	-2	1	471.550	2.934	40	0		JFABML
CC[N@@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000334163713	570185272	/nfs/dbraw/zinc/18/52/72/570185272.db2.gz	KUGDDKPPLGAMHM-JJTGBXKASA-N	-2	1	471.550	2.934	40	0		JFABML
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)n1	ZINC000022534901	525699176	/nfs/dbraw/zinc/69/91/76/525699176.db2.gz	OMAVFLLRUDDYOK-UHFFFAOYSA-N	-2	1	487.563	2.513	40	0		JFABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1F	ZINC000030869551	556384584	/nfs/dbraw/zinc/38/45/84/556384584.db2.gz	IYNNKWXYTRYYAA-UHFFFAOYSA-N	-2	1	452.489	2.534	40	0		JFABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1Cl	ZINC000020037567	555611467	/nfs/dbraw/zinc/61/14/67/555611467.db2.gz	HHIFBMCXVDROQZ-UHFFFAOYSA-N	-2	1	454.917	2.740	40	0		JFABML
CC[N@@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000334163714	570185270	/nfs/dbraw/zinc/18/52/70/570185270.db2.gz	KUGDDKPPLGAMHM-VIICAESSSA-N	-2	1	471.550	2.934	40	0		JFABML
CCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1	ZINC000011851896	555835132	/nfs/dbraw/zinc/83/51/32/555835132.db2.gz	VQGZEIJKDYKJGZ-UHFFFAOYSA-N	-2	1	478.552	2.658	40	0		JFABML
CC[N@@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-]	ZINC000334163712	570185285	/nfs/dbraw/zinc/18/52/85/570185285.db2.gz	KUGDDKPPLGAMHM-HNVPCBRESA-N	-2	1	471.550	2.934	40	0		JFABML
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)ccc1OC	ZINC000026112083	556243653	/nfs/dbraw/zinc/24/36/53/556243653.db2.gz	UVSOTTKJVSQMDM-UHFFFAOYSA-N	-2	1	496.592	2.503	40	0		JFABML