smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@@H]3O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005004178	569588336	/nfs/dbraw/zinc/58/83/36/569588336.db2.gz	LZBRZZGMLLMEKI-BJLBJFJJSA-N	-1	0	472.446	0.067	40	10		JCCBRM
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@H]3O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005004179	569588338	/nfs/dbraw/zinc/58/83/38/569588338.db2.gz	LZBRZZGMLLMEKI-RZNRAPNUSA-N	-1	0	472.446	0.067	40	10		JCCBRM
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@@H]3O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005004180	569588334	/nfs/dbraw/zinc/58/83/34/569588334.db2.gz	LZBRZZGMLLMEKI-SXKDVJDWSA-N	-1	0	472.446	0.067	40	10		JCCBRM
O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCC[C@H]3O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005004181	569588332	/nfs/dbraw/zinc/58/83/32/569588332.db2.gz	LZBRZZGMLLMEKI-LTJRKLNXSA-N	-1	0	472.446	0.067	40	10		JCCBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C2=O)cc1OC	ZINC000008870142	554764756	/nfs/dbraw/zinc/76/47/56/554764756.db2.gz	XPRKWSSLEDRCEY-KYJZABPNSA-N	-1	0	467.525	0.740	40	10		JCCBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CC(N)=O)C(=O)[O-])C2=O)cc1OC	ZINC000008870143	554764745	/nfs/dbraw/zinc/76/47/45/554764745.db2.gz	XPRKWSSLEDRCEY-GYBQTFJISA-N	-1	0	467.525	0.740	40	10		JCCBRM
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)[N-]C(=O)NC1=O	ZINC000059490007	195407795	/nfs/dbraw/zinc/40/77/95/195407795.db2.gz	MJICXLJVAKIUPD-UHFFFAOYSA-N	-1	0	454.465	0.572	40	10		JCCBRM
O=C1[N-]C(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)C(=O)N1	ZINC000059490012	569606062	/nfs/dbraw/zinc/60/60/62/569606062.db2.gz	FOLVAAIYHSXQNV-UHFFFAOYSA-N	-1	0	452.449	0.326	40	10		JCCBRM
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)[N-]C(=O)NC2=O)CC1	ZINC000059490015	569605999	/nfs/dbraw/zinc/60/59/99/569605999.db2.gz	SSVCMYOHVAYHPX-UHFFFAOYSA-N	-1	0	452.449	0.182	40	10		JCCBRM
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)[N-]C(=O)NC2=O)[C@H](C)C1	ZINC000059490020	195407630	/nfs/dbraw/zinc/40/76/30/195407630.db2.gz	PSWRZVGQYBOETK-GHMZBOCLSA-N	-1	0	466.476	0.570	40	10		JCCBRM
C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)[N-]C(=O)NC1=O	ZINC000059490021	569606035	/nfs/dbraw/zinc/60/60/35/569606035.db2.gz	PSWRZVGQYBOETK-WDEREUQCSA-N	-1	0	466.476	0.570	40	10		JCCBRM
O=C([O-])Cc1cccc(C(=O)c2ccc(Br)cc2)c1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000077273818	569705310	/nfs/dbraw/zinc/70/53/10/569705310.db2.gz	MYPFOYDRLGWLCK-LNCSSOGTSA-N	-1	0	496.310	0.519	40	10	in-vitro	JCCBRM
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)[N-]C(=O)NC2=O)[C@@H](C)C1	ZINC000253572060	570103751	/nfs/dbraw/zinc/10/37/51/570103751.db2.gz	PSWRZVGQYBOETK-MNOVXSKESA-N	-1	0	466.476	0.570	40	10		JCCBRM
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC=C2C(=O)[N-]C(=O)NC2=O)[C@@H](C)C1	ZINC000253572061	570103912	/nfs/dbraw/zinc/10/39/12/570103912.db2.gz	PSWRZVGQYBOETK-QWRGUYRKSA-N	-1	0	466.476	0.570	40	10		JCCBRM
C[C@]1(O)COC2(CCN(C(=O)c3cc(=O)n(-c4ccccc4)[n-]3)CC2)C[C@@H]1NS(C)(=O)=O	ZINC000257293594	570136483	/nfs/dbraw/zinc/13/64/83/570136483.db2.gz	QQHYKRLUWQHGMA-PXNSSMCTSA-N	-1	0	464.544	0.230	40	10		JCCBRM
Cn1c2cc(NC=C3C(=O)[N-]C(=O)NC3=O)c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O	ZINC000408531798	570188278	/nfs/dbraw/zinc/18/82/78/570188278.db2.gz	LRNXJCYXJFKCHP-UHFFFAOYSA-N	-1	0	475.509	0.865	40	10		JCCBRM
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)[O-]	ZINC000408827951	570052552	/nfs/dbraw/zinc/05/25/52/570052552.db2.gz	IBUJETQBVWCPQX-UHFFFAOYSA-N	-1	0	462.221	0.678	40	10		JCCBRM
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)cc1	ZINC000409185831	570160613	/nfs/dbraw/zinc/16/06/13/570160613.db2.gz	QYZARCKICPRFEA-UHFFFAOYSA-N	-1	0	454.395	0.461	40	10		JCCBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC(N)=O	ZINC000409225123	570175733	/nfs/dbraw/zinc/17/57/33/570175733.db2.gz	PCUBJMKKXJPZRS-UHFFFAOYSA-N	-1	0	459.196	0.303	40	10		JCCBRM
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000575425445	1069732042	/nfs/dbraw/zinc/73/20/42/1069732042.db2.gz	FEEFLLJMJOTGHW-CABCVRRESA-N	-1	0	460.917	0.974	40	10		JCCBRM
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000575425446	1069732598	/nfs/dbraw/zinc/73/25/98/1069732598.db2.gz	FEEFLLJMJOTGHW-GJZGRUSLSA-N	-1	0	460.917	0.974	40	10		JCCBRM
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000575425447	1069732613	/nfs/dbraw/zinc/73/26/13/1069732613.db2.gz	FEEFLLJMJOTGHW-HUUCEWRRSA-N	-1	0	460.917	0.974	40	10		JCCBRM
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000575425448	1069732512	/nfs/dbraw/zinc/73/25/12/1069732512.db2.gz	FEEFLLJMJOTGHW-LSDHHAIUSA-N	-1	0	460.917	0.974	40	10		JCCBRM