smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CSc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1[O-]	ZINC000004149952	194381747	/nfs/dbraw/zinc/38/17/47/194381747.db2.gz	WUGANDSUVKXMEC-UHFFFAOYSA-N	-3	3	468.350	4.285	50	10	in-vitro	JICAHL
COC(=O)c1c(C)sc(C(C(=O)c2ccc(OC)cc2)c2sc(C)c(C(=O)OC)c2[O-])c1[O-]	ZINC000012372121	521757198	/nfs/dbraw/zinc/75/71/98/521757198.db2.gz	GQQNVLLITQNGEP-UHFFFAOYSA-N	-2	3	490.555	4.434	50	10		JICAHL
COC(=O)c1c(C)sc(C(=C(O)c2ccc(OC)cc2)c2sc(C)c(C(=O)OC)c2[O-])c1[O-]	ZINC000012372121	521757204	/nfs/dbraw/zinc/75/72/04/521757204.db2.gz	GQQNVLLITQNGEP-UHFFFAOYSA-N	-2	3	490.555	4.434	50	10		JICAHL
COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Br)c1[O-]	ZINC000016183139	521959850	/nfs/dbraw/zinc/95/98/50/521959850.db2.gz	FEJZAGSBSSEEOT-SDQBBNPISA-N	-2	3	485.212	4.210	50	10		JICAHL
COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222140	569739219	/nfs/dbraw/zinc/73/92/19/569739219.db2.gz	DTALCBUVKSAGEB-MRXNPFEDSA-N	-2	3	490.464	4.043	50	10	biogenic	JICAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)c(C)c1	ZINC000012605433	195050952	/nfs/dbraw/zinc/05/09/52/195050952.db2.gz	WZNOFHWZURYUHB-UHFFFAOYSA-N	-2	3	452.504	4.183	50	10		JICAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253116	524016880	/nfs/dbraw/zinc/01/68/80/524016880.db2.gz	IDGKAQHUDVANJH-UHFFFAOYSA-N	-2	3	495.601	4.083	50	10		JICAHL
COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)cc(C)c4)cc3C(=O)[O-])CC2)cc1	ZINC000033253121	524436660	/nfs/dbraw/zinc/43/66/60/524436660.db2.gz	WKUOVMVTIMGBRP-UHFFFAOYSA-N	-2	3	495.601	4.138	50	10		JICAHL
C[C@@H](Sc1cc([N-]S(=O)(=O)c2cccc3cccnc32)c2ccccc2c1[O-])C(=O)[O-]	ZINC000008870863	554765700	/nfs/dbraw/zinc/76/57/00/554765700.db2.gz	MPQXNCLNKVMRMP-CYBMUJFWSA-N	-3	3	454.529	4.460	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Cl)c1[O-]	ZINC000002995328	520628700	/nfs/dbraw/zinc/62/87/00/520628700.db2.gz	NWIHAKVDLVPQCF-QPEQYQDCSA-N	-2	3	454.788	4.491	50	10		JICAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1	ZINC000000948874	553880200	/nfs/dbraw/zinc/88/02/00/553880200.db2.gz	QCUMYXZYEKDKIZ-UHFFFAOYSA-N	-2	3	451.953	4.296	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-]	ZINC000022034129	555864894	/nfs/dbraw/zinc/86/48/94/555864894.db2.gz	PWQOMFXEKIVDSX-NTUHNPAUSA-N	-2	3	481.755	4.038	50	10		JICAHL
COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221580	569739142	/nfs/dbraw/zinc/73/91/42/569739142.db2.gz	WCGZFEXRZPDXIT-MRXNPFEDSA-N	-2	3	464.474	4.049	50	10	biogenic	JICAHL
O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1[O-]	ZINC000102724729	569817787	/nfs/dbraw/zinc/81/77/87/569817787.db2.gz	HXJXFNLBXYUKAK-PCCBWWKXSA-N	-2	3	465.849	4.005	50	10		JICAHL
COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2ccc3c(c2)OCO3)c1[O-]	ZINC000012372137	521758166	/nfs/dbraw/zinc/75/81/66/521758166.db2.gz	QJWQCBQQFZSWEC-UHFFFAOYSA-N	-2	3	476.528	4.320	50	10		JICAHL
CCOC(=O)C(=C(C)[O-])c1c2occ(C(=O)c3ccc(C)cc3)c2c(O)c([O-])c1Br	ZINC000002403994	554187458	/nfs/dbraw/zinc/18/74/58/554187458.db2.gz	UYUXWHJPWJUMJI-AWEZNQCLSA-N	-2	3	475.291	4.382	50	10	aggregator	JICAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1C	ZINC000008857545	554754108	/nfs/dbraw/zinc/75/41/08/554754108.db2.gz	RDQKEXWQXUZHRE-LJQANCHMSA-N	-2	3	487.496	4.285	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Cl)c1[O-]	ZINC000022147469	555881832	/nfs/dbraw/zinc/88/18/32/555881832.db2.gz	DBHMYUIFDRXNEI-NTUHNPAUSA-N	-2	3	479.714	4.182	50	10		JICAHL
COC(=O)C[C@@H](c1cc(OC)ccc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221572	569738958	/nfs/dbraw/zinc/73/89/58/569738958.db2.gz	OICBMABQXTUXLB-KRWDZBQOSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1Cl	ZINC000096221547	569739132	/nfs/dbraw/zinc/73/91/32/569739132.db2.gz	BFCZKRFEAKKDAU-LBPRGKRZSA-N	-2	3	496.855	4.385	50	10	biogenic	JICAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cc(F)c(F)c(F)c1)CC(=O)O2	ZINC000096221814	569739257	/nfs/dbraw/zinc/73/92/57/569739257.db2.gz	IPIUIUDSXCLDIN-JTQLQIEISA-N	-2	3	486.354	4.141	50	10	biogenic	JICAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c3ncccc23)cc1	ZINC000101274467	569788821	/nfs/dbraw/zinc/78/88/21/569788821.db2.gz	AVTCXIWRRFKOKH-UHFFFAOYSA-N	-2	3	467.572	4.453	50	10		JICAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O	ZINC000006214564	554520104	/nfs/dbraw/zinc/52/01/04/554520104.db2.gz	KWXYJTMBWYPVLM-INIZCTEOSA-N	-2	3	479.860	4.013	50	10		JICAHL
COC(=O)c1c(C)sc(C(C(=O)c2ccccc2)c2sc(C)c(C(=O)OC)c2[O-])c1[O-]	ZINC000012372125	521756722	/nfs/dbraw/zinc/75/67/22/521756722.db2.gz	IUOWHTCSZQOMAP-UHFFFAOYSA-N	-2	3	460.529	4.426	50	10		JICAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1C	ZINC000002483502	554226106	/nfs/dbraw/zinc/22/61/06/554226106.db2.gz	RDQKEXWQXUZHRE-IBGZPJMESA-N	-2	3	487.496	4.285	50	10		JICAHL
Cc1oc2c(ccc([O-])c2CN2CCC[C@@H]2C(=O)[O-])c(=O)c1Oc1ccccc1Br	ZINC000008996076	554856683	/nfs/dbraw/zinc/85/66/83/554856683.db2.gz	LEMOIJJBFSLQAV-MRXNPFEDSA-N	-2	3	474.307	4.411	50	10	biogenic	JICAHL
CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(Cl)c3[O-])C(=O)[N-]C2=S)cc1	ZINC000009295823	555072091	/nfs/dbraw/zinc/07/20/91/555072091.db2.gz	OOTOZDHTRZGYDX-RIYZIHGNSA-N	-2	3	481.755	4.038	50	10		JICAHL
CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000012364237	555959335	/nfs/dbraw/zinc/95/93/35/555959335.db2.gz	VYBHLFYXZKRUJL-SXGWCWSVSA-N	-2	3	493.950	4.207	50	10		JICAHL
COC(=O)C[C@H](c1ccnn1C(C)C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221227	569738647	/nfs/dbraw/zinc/73/86/47/569738647.db2.gz	GWYYONZBSVBPSG-OAHLLOKOSA-N	-2	3	464.474	4.049	50	10	biogenic	JICAHL
COC(=O)C[C@@H](c1cccc2nccnc21)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221923	569739210	/nfs/dbraw/zinc/73/92/10/569739210.db2.gz	OKEDDNUCCRQTEW-INIZCTEOSA-N	-2	3	484.464	4.215	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222248	569739391	/nfs/dbraw/zinc/73/93/91/569739391.db2.gz	WULUNHUSIGHELC-QGZVFWFLSA-N	-2	3	490.464	4.058	50	10	biogenic	JICAHL
COC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222883	569739853	/nfs/dbraw/zinc/73/98/53/569739853.db2.gz	HVVDJPMXDVRCIL-SFHVURJKSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccccc3)c2C(C)C)cc1	ZINC000002503812	554230291	/nfs/dbraw/zinc/23/02/91/554230291.db2.gz	XUJUOIYPCIBZKX-UHFFFAOYSA-N	-2	3	475.588	4.466	50	10		JICAHL
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1Cl	ZINC000096221548	569739104	/nfs/dbraw/zinc/73/91/04/569739104.db2.gz	BFCZKRFEAKKDAU-GFCCVEGCSA-N	-2	3	496.855	4.385	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1cccc2nccnc21)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221924	569739246	/nfs/dbraw/zinc/73/92/46/569739246.db2.gz	OKEDDNUCCRQTEW-MRXNPFEDSA-N	-2	3	484.464	4.215	50	10	biogenic	JICAHL
O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000015837070	527047844	/nfs/dbraw/zinc/04/78/44/527047844.db2.gz	DDZMVXUWRKMTAW-BJMVGYQFSA-N	-2	3	456.079	4.128	50	10		JICAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccccc3)c([O-])c3ccccc23)cc1	ZINC000000825936	553788338	/nfs/dbraw/zinc/78/83/38/553788338.db2.gz	CZYIJCOIAUNXRV-UHFFFAOYSA-N	-2	3	453.541	4.487	50	10		JICAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc4cc(OC)ccc4c3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000086076766	569717711	/nfs/dbraw/zinc/71/77/11/569717711.db2.gz	WJSXZIKWZYYSTF-UHFFFAOYSA-N	-2	3	491.525	4.293	50	10		JICAHL
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccc([O-])c(Cl)c2)CC(=O)O1	ZINC000096113837	569732863	/nfs/dbraw/zinc/73/28/63/569732863.db2.gz	UTXKRURIKMXQEC-LBPRGKRZSA-N	-2	3	466.829	4.377	50	10	biogenic	JICAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1ccc([O-])c(Cl)c1)CC(=O)O2	ZINC000096113837	569732864	/nfs/dbraw/zinc/73/28/64/569732864.db2.gz	UTXKRURIKMXQEC-LBPRGKRZSA-N	-2	3	466.829	4.377	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1cccc(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096114850	569733894	/nfs/dbraw/zinc/73/38/94/569733894.db2.gz	UJJQDONEMFYLNK-QGZVFWFLSA-N	-2	3	462.454	4.280	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222449	569739649	/nfs/dbraw/zinc/73/96/49/569739649.db2.gz	HHDAYFGITBRTST-MRXNPFEDSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000001766397	194135311	/nfs/dbraw/zinc/13/53/11/194135311.db2.gz	OJBSIOJULVXBBJ-UKTHLTGXSA-N	-2	3	460.371	4.010	50	10		JICAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)ccc1O	ZINC000006023452	554500215	/nfs/dbraw/zinc/50/02/15/554500215.db2.gz	FURXBCWIUCJTPZ-LJQANCHMSA-N	-2	3	487.496	4.483	50	10		JICAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1	ZINC000009285235	555059371	/nfs/dbraw/zinc/05/93/71/555059371.db2.gz	GDKXBAMDWVATFN-UHFFFAOYSA-N	-2	3	475.548	4.122	50	10		JICAHL
O=C(CSc1nc2ccccc2nc1SCC(=O)c1ccc([O-])c(O)c1)c1ccc([O-])c(O)c1	ZINC000334162937	570185002	/nfs/dbraw/zinc/18/50/02/570185002.db2.gz	HRBLASXZBWBREY-UHFFFAOYSA-N	-2	3	494.550	4.402	50	10		JICAHL
Cc1cc([N-]S(=O)(=O)c2ccccc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000002503807	554229975	/nfs/dbraw/zinc/22/99/75/554229975.db2.gz	FSPFNBUJROBXGR-UHFFFAOYSA-N	-2	3	451.953	4.296	50	10		JICAHL
COc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1[O-]	ZINC000015346875	555899606	/nfs/dbraw/zinc/89/96/06/555899606.db2.gz	OCPNCADVBGOVDN-AUWJEWJLSA-N	-2	3	466.334	4.267	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1[O-]	ZINC000015837168	556020939	/nfs/dbraw/zinc/02/09/39/556020939.db2.gz	LYQWQOBBGRPLSE-KPKJPENVSA-N	-2	3	479.714	4.182	50	10		JICAHL
CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1	ZINC000001293805	194081912	/nfs/dbraw/zinc/08/19/12/194081912.db2.gz	ABRACPIJFGUVEO-AWEZNQCLSA-N	-2	3	489.189	4.101	50	10		JICAHL
O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Br)ccc1[O-]	ZINC000002971563	194188787	/nfs/dbraw/zinc/18/87/87/194188787.db2.gz	MYWVJQRWDFGGBM-JXMROGBWSA-N	-2	3	472.147	4.293	50	10		JICAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(O)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1	ZINC000003124925	194228852	/nfs/dbraw/zinc/22/88/52/194228852.db2.gz	QIFYFABLKBEEMZ-UHFFFAOYSA-N	-2	3	466.968	4.264	50	10		JICAHL
COc1cc(-c2c3cc(O)c([O-])cc3oc3cc(=O)c(O)cc2-3)cc(I)c1[O-]	ZINC000016247056	521893921	/nfs/dbraw/zinc/89/39/21/521893921.db2.gz	FPDLUBKJDRFBHB-UHFFFAOYSA-N	-2	3	492.221	4.000	50	10		JICAHL
COc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccccc3)c2C)cc1	ZINC000002503810	554230372	/nfs/dbraw/zinc/23/03/72/554230372.db2.gz	AYBZTSWQNHXAME-UHFFFAOYSA-N	-2	3	475.588	4.466	50	10		JICAHL
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(Cc1ccccc1[O-])CC2	ZINC000015067361	555867511	/nfs/dbraw/zinc/86/75/11/555867511.db2.gz	IUOHNFSIFJXHHN-UHFFFAOYSA-N	-2	3	486.615	4.216	50	10		JICAHL
Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1	ZINC000008439310	569589830	/nfs/dbraw/zinc/58/98/30/569589830.db2.gz	FHOBWPZYHXMXCR-UHFFFAOYSA-N	-2	3	452.504	4.183	50	10		JICAHL
COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222138	569739235	/nfs/dbraw/zinc/73/92/35/569739235.db2.gz	DTALCBUVKSAGEB-INIZCTEOSA-N	-2	3	490.464	4.043	50	10	biogenic	JICAHL
O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1[O-]	ZINC000018068929	556283444	/nfs/dbraw/zinc/28/34/44/556283444.db2.gz	HXJXFNLBXYUKAK-QHAWAJNXSA-N	-2	3	465.849	4.005	50	10		JICAHL
O=S(=O)([N-]c1cc(Sc2nnnn2-c2ccccc2)c([O-])c2ccccc12)c1ccccc1	ZINC000008439348	562939300	/nfs/dbraw/zinc/93/93/00/562939300.db2.gz	WXOOMOIYDWURQC-UHFFFAOYSA-N	-2	3	475.555	4.473	50	10		JICAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1[O-]	ZINC000034234834	569639840	/nfs/dbraw/zinc/63/98/40/569639840.db2.gz	LAYZUYWUGXAEHF-XGICHPGQSA-N	-2	3	451.660	4.323	50	10		JICAHL
COC(=O)C[C@@H](c1ccnn1C(C)C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221229	569738804	/nfs/dbraw/zinc/73/88/04/569738804.db2.gz	GWYYONZBSVBPSG-HNNXBMFYSA-N	-2	3	464.474	4.049	50	10	biogenic	JICAHL
CN/C(C)=C(/C(=O)Nc1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1[O-]	ZINC000020081753	555630617	/nfs/dbraw/zinc/63/06/17/555630617.db2.gz	KSVMVHPQIUYRAK-HAVVHWLPSA-N	-2	3	451.548	4.091	50	10		JICAHL
CCc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(c3ccc(OC)cc3)CC2)cc1C(=O)[O-]	ZINC000033007077	569615207	/nfs/dbraw/zinc/61/52/07/569615207.db2.gz	UPOAYKKNCPETQA-UHFFFAOYSA-N	-2	3	495.601	4.083	50	10		JICAHL
COc1ccc(S(=O)(=O)c2c(C)c([N-]S(=O)(=O)c3ccccc3)cc(C(C)C)c2[O-])cc1	ZINC000002503811	554230297	/nfs/dbraw/zinc/23/02/97/554230297.db2.gz	HHOLMYGJUJBQKO-UHFFFAOYSA-N	-2	3	475.588	4.466	50	10		JICAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1[O-]	ZINC000008771019	554670961	/nfs/dbraw/zinc/67/09/61/554670961.db2.gz	FSYYVOVPXPQWEL-OVCLIPMQSA-N	-2	3	459.296	4.158	50	10		JICAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc(Br)c1[O-]	ZINC000015013456	555855131	/nfs/dbraw/zinc/85/51/31/555855131.db2.gz	JCRIVGUQNKAXDA-ZSOIEALJSA-N	-2	3	475.364	4.002	50	10		JICAHL
CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cc2ccccc2n(C)c1=O	ZINC000085876510	569715897	/nfs/dbraw/zinc/71/58/97/569715897.db2.gz	AMYWMPOERDXYGT-UHFFFAOYSA-N	-2	3	456.458	4.135	50	10	biogenic	JICAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc(C(C)C)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000086076824	569717728	/nfs/dbraw/zinc/71/77/28/569717728.db2.gz	PJFMYQWOFPBJOU-UHFFFAOYSA-N	-2	3	453.520	4.254	50	10		JICAHL
COC(=O)C[C@H](c1cc(OC)ccc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221570	569738951	/nfs/dbraw/zinc/73/89/51/569738951.db2.gz	OICBMABQXTUXLB-QGZVFWFLSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cccc(Cl)c1	ZINC000012605529	195050859	/nfs/dbraw/zinc/05/08/59/195050859.db2.gz	MQNQZTKCMFPFRC-UHFFFAOYSA-N	-2	3	458.895	4.220	50	10		JICAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-]	ZINC000001198585	520623392	/nfs/dbraw/zinc/62/33/92/520623392.db2.gz	PWQOMFXEKIVDSX-QPEQYQDCSA-N	-2	3	481.755	4.038	50	10		JICAHL
O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1[O-]	ZINC000013751385	555609634	/nfs/dbraw/zinc/60/96/34/555609634.db2.gz	HXJXFNLBXYUKAK-NJDAHSKKSA-N	-2	3	465.849	4.005	50	10		JICAHL
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[n-]c1=S	ZINC000101495504	569800290	/nfs/dbraw/zinc/80/02/90/569800290.db2.gz	OHURKDZVUPREGF-IBGZPJMESA-N	-2	3	471.627	4.345	50	10		JICAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)c1	ZINC000012605218	195050697	/nfs/dbraw/zinc/05/06/97/195050697.db2.gz	NLPKFHZFNOYDAB-UHFFFAOYSA-N	-2	3	452.504	4.183	50	10		JICAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O	ZINC000006214597	519749378	/nfs/dbraw/zinc/74/93/78/519749378.db2.gz	KWXYJTMBWYPVLM-MRXNPFEDSA-N	-2	3	479.860	4.013	50	10		JICAHL
CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)S1	ZINC000009763457	555488841	/nfs/dbraw/zinc/48/88/41/555488841.db2.gz	XWICAQACJOHWTB-LZYBPNLTSA-N	-2	3	465.314	4.377	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000022239130	555894901	/nfs/dbraw/zinc/89/49/01/555894901.db2.gz	ZIAJXUCUJIKKPP-VZUCSPMQSA-N	-2	3	455.681	4.418	50	10		JICAHL
COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1[O-]	ZINC000085875012	569715730	/nfs/dbraw/zinc/71/57/30/569715730.db2.gz	AJOUAOUXPCGERS-UHFFFAOYSA-N	-2	3	451.435	4.006	50	10	biogenic	JICAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1	ZINC000009468790	555249435	/nfs/dbraw/zinc/24/94/35/555249435.db2.gz	YINYWRORFGMDPA-UHFFFAOYSA-N	-2	3	488.587	4.012	50	10		JICAHL
CC[C@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c([O-])ccc3ccccc31)C2	ZINC000299772101	570175906	/nfs/dbraw/zinc/17/59/06/570175906.db2.gz	ZGSSRBTWYYGTPR-HNNXBMFYSA-N	-2	3	488.631	4.029	50	10		JICAHL
C[C@H](Sc1cc([N-]S(=O)(=O)c2cccc3cccnc32)c2ccccc2c1[O-])C(=O)[O-]	ZINC000008870862	554765564	/nfs/dbraw/zinc/76/55/64/554765564.db2.gz	MPQXNCLNKVMRMP-ZDUSSCGKSA-N	-3	3	454.529	4.460	50	10		JICAHL
CCOc1cc(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)cc(Br)c1[O-]	ZINC000020109880	555645973	/nfs/dbraw/zinc/64/59/73/555645973.db2.gz	DVBJKCXFFZRDFZ-OVCLIPMQSA-N	-2	3	463.309	4.334	50	10		JICAHL
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221093	569738671	/nfs/dbraw/zinc/73/86/71/569738671.db2.gz	FDKMJGFXLYHKAK-HNNXBMFYSA-N	-2	3	476.437	4.001	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221342	569738907	/nfs/dbraw/zinc/73/89/07/569738907.db2.gz	GUMQZJZTGPZDLK-MRXNPFEDSA-N	-2	3	499.475	4.113	50	10	biogenic	JICAHL
COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1[O-]	ZINC000006162628	521957611	/nfs/dbraw/zinc/95/76/11/521957611.db2.gz	OCPNCADVBGOVDN-VGOFMYFVSA-N	-2	3	466.334	4.267	50	10		JICAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1[O-]	ZINC000001180315	553928451	/nfs/dbraw/zinc/92/84/51/553928451.db2.gz	AZRGLCMEMHGHNG-QPEQYQDCSA-N	-2	3	481.755	4.038	50	10		JICAHL
Cc1oc2c(ccc([O-])c2CN2CCC[C@H]2C(=O)[O-])c(=O)c1Oc1ccccc1Br	ZINC000002116325	554053381	/nfs/dbraw/zinc/05/33/81/554053381.db2.gz	LEMOIJJBFSLQAV-INIZCTEOSA-N	-2	3	474.307	4.411	50	10		JICAHL
COc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccccc3)cc(C(C)C)c2[O-])cc1	ZINC000002503800	554230072	/nfs/dbraw/zinc/23/00/72/554230072.db2.gz	YBPDPQPGARXUPN-UHFFFAOYSA-N	-2	3	461.561	4.158	50	10		JICAHL
COc1ccc(S(=O)(=O)[N-]c2cc(Br)c([O-])c3ccccc23)cc1[N+](=O)[O-]	ZINC000008833770	554731278	/nfs/dbraw/zinc/73/12/78/554731278.db2.gz	BLZFAJPNBLDDIZ-UHFFFAOYSA-N	-2	3	453.270	4.026	50	10		JICAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cccc(Cl)c1)CC(=O)O2	ZINC000096221266	569738834	/nfs/dbraw/zinc/73/88/34/569738834.db2.gz	KKHJMRXRVFLFOY-ZDUSSCGKSA-N	-2	3	466.829	4.377	50	10	biogenic	JICAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O2	ZINC000096221816	569739302	/nfs/dbraw/zinc/73/93/02/569739302.db2.gz	IPIUIUDSXCLDIN-SNVBAGLBSA-N	-2	3	486.354	4.141	50	10	biogenic	JICAHL
COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1	ZINC000002601177	525078316	/nfs/dbraw/zinc/07/83/16/525078316.db2.gz	YPWFPYXWAXPZTM-UHFFFAOYSA-N	-2	3	481.979	4.305	50	10		JICAHL
Cc1cc([O-])c(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1[N-]S(=O)(=O)c1ccccc1	ZINC000002503816	554230286	/nfs/dbraw/zinc/23/02/86/554230286.db2.gz	LSKULDSSPRZQCT-UHFFFAOYSA-N	-2	3	451.953	4.296	50	10		JICAHL
CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000009763642	555489178	/nfs/dbraw/zinc/48/91/78/555489178.db2.gz	IXLYBSFSSBSGQB-VCHYOVAHSA-N	-2	3	474.922	4.122	50	10		JICAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)c(Br)c(Br)c1[O-]	ZINC000015659873	555923078	/nfs/dbraw/zinc/92/30/78/555923078.db2.gz	ARNZNERPQYSFSL-QPEQYQDCSA-N	-2	3	496.155	4.004	50	10		JICAHL
Cc1c(C)c([N-]S(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccccc2)c1[O-]	ZINC000002503824	554230345	/nfs/dbraw/zinc/23/03/45/554230345.db2.gz	QODPGBZNQXMXKU-UHFFFAOYSA-N	-2	3	451.953	4.296	50	10		JICAHL
COC(=O)C[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222664	569739615	/nfs/dbraw/zinc/73/96/15/569739615.db2.gz	WULVCMBKWARNRP-MRXNPFEDSA-N	-2	3	477.425	4.180	50	10	biogenic	JICAHL
Cc1c(C)c([N-]S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000001071925	194016227	/nfs/dbraw/zinc/01/62/27/194016227.db2.gz	MOPBQSUCBPSDSE-UHFFFAOYSA-N	-2	3	451.953	4.296	50	10		JICAHL
COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)ccc4C)cc3C(=O)[O-])CC2)cc1	ZINC000033253114	524436203	/nfs/dbraw/zinc/43/62/03/524436203.db2.gz	YWDUCRYPGUKWLY-UHFFFAOYSA-N	-2	3	495.601	4.138	50	10		JICAHL
O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000001175360	553925761	/nfs/dbraw/zinc/92/57/61/553925761.db2.gz	YSQXLZZHLYWRHZ-XDHOZWIPSA-N	-2	3	493.313	4.400	50	10		JICAHL
COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221360	569738793	/nfs/dbraw/zinc/73/87/93/569738793.db2.gz	AHAZCZVGUAVDNI-INIZCTEOSA-N	-2	3	484.464	4.215	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221361	569738826	/nfs/dbraw/zinc/73/88/26/569738826.db2.gz	AHAZCZVGUAVDNI-MRXNPFEDSA-N	-2	3	484.464	4.215	50	10	biogenic	JICAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cccc(Cl)c1)CC(=O)O2	ZINC000096221267	569738855	/nfs/dbraw/zinc/73/88/55/569738855.db2.gz	KKHJMRXRVFLFOY-CYBMUJFWSA-N	-2	3	466.829	4.377	50	10	biogenic	JICAHL
COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221581	569739049	/nfs/dbraw/zinc/73/90/49/569739049.db2.gz	WCGZFEXRZPDXIT-INIZCTEOSA-N	-2	3	464.474	4.049	50	10	biogenic	JICAHL
COC(=O)C[C@@H](c1ccccc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222377	569739500	/nfs/dbraw/zinc/73/95/00/569739500.db2.gz	ZBBBEYSVHPWXAR-INIZCTEOSA-N	-2	3	462.454	4.280	50	10	biogenic	JICAHL
COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3C(=O)[O-])CC2)cc1	ZINC000033253115	524435873	/nfs/dbraw/zinc/43/58/73/524435873.db2.gz	PRQLNVNBYHAGNX-UHFFFAOYSA-N	-2	3	495.601	4.138	50	10		JICAHL
COc1ccc(S(=O)(=O)c2c(C)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C)cc2[O-])cc1	ZINC000002601181	525092620	/nfs/dbraw/zinc/09/26/20/525092620.db2.gz	TXZUMXQCZNECOZ-UHFFFAOYSA-N	-2	3	481.979	4.305	50	10		JICAHL
COc1ccc(S(=O)(=O)c2c(C)c([N-]S(=O)(=O)c3ccc(Cl)cc3)cc(C)c2[O-])cc1	ZINC000002601178	554240187	/nfs/dbraw/zinc/24/01/87/554240187.db2.gz	BSWNRWBYPXCTOP-UHFFFAOYSA-N	-2	3	481.979	4.305	50	10		JICAHL
Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1cc(C(=O)[O-])ccc1C	ZINC000015931908	556070815	/nfs/dbraw/zinc/07/08/15/556070815.db2.gz	NETCQCUCXYPROI-MHWRWJLKSA-N	-2	3	461.259	4.016	50	10		JICAHL
COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)ccc4C)c(C(=O)[O-])c3)CC2)cc1	ZINC000033006971	569615045	/nfs/dbraw/zinc/61/50/45/569615045.db2.gz	DIUOBHDKYQCFQU-UHFFFAOYSA-N	-2	3	495.601	4.138	50	10		JICAHL
COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(C)c(C)c4)c(C(=O)[O-])c3)CC2)cc1	ZINC000033006998	569615239	/nfs/dbraw/zinc/61/52/39/569615239.db2.gz	YLXLNADSOYJZHT-UHFFFAOYSA-N	-2	3	495.601	4.138	50	10		JICAHL
COC(=O)C[C@H](c1cc(OC)cc(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222881	569739850	/nfs/dbraw/zinc/73/98/50/569739850.db2.gz	HVVDJPMXDVRCIL-GOSISDBHSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[n-]c1=S	ZINC000101495507	569800366	/nfs/dbraw/zinc/80/03/66/569800366.db2.gz	OHURKDZVUPREGF-LJQANCHMSA-N	-2	3	471.627	4.345	50	10		JICAHL
O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1[O-]	ZINC000137800161	569865308	/nfs/dbraw/zinc/86/53/08/569865308.db2.gz	HXJXFNLBXYUKAK-PWRODBHTSA-N	-2	3	465.849	4.005	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1[O-]	ZINC000002919138	194169180	/nfs/dbraw/zinc/16/91/80/194169180.db2.gz	QEYXWBTWBYJSGG-CXUHLZMHSA-N	-2	3	473.323	4.343	50	10		JICAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccc(F)cc1	ZINC000023229530	556032682	/nfs/dbraw/zinc/03/26/82/556032682.db2.gz	YHSGZDAKNBZDIA-UHFFFAOYSA-N	-2	3	474.457	4.446	50	10		JICAHL
COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(Br)c1[O-]	ZINC000008443512	569590594	/nfs/dbraw/zinc/59/05/94/569590594.db2.gz	NDJFAUDLBXZCCK-XGICHPGQSA-N	-2	3	465.687	4.321	50	10		JICAHL
O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCC(Cc2ccccc2)CC1	ZINC000012801691	195139512	/nfs/dbraw/zinc/13/95/12/195139512.db2.gz	VCNQYBDPCSGRQG-UHFFFAOYSA-N	-2	3	495.557	4.196	50	10		JICAHL
COc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccccc3)c2)cc1	ZINC000002503799	554230027	/nfs/dbraw/zinc/23/00/27/554230027.db2.gz	RZPAJFKSRQKNPR-UHFFFAOYSA-N	-2	3	461.561	4.158	50	10		JICAHL
COC(=O)C[C@@H](c1cccc(OC)c1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222360	569739416	/nfs/dbraw/zinc/73/94/16/569739416.db2.gz	KBKADLOOGWIJBI-INIZCTEOSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222450	569739665	/nfs/dbraw/zinc/73/96/65/569739665.db2.gz	HHDAYFGITBRTST-INIZCTEOSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221095	569738497	/nfs/dbraw/zinc/73/84/97/569738497.db2.gz	FDKMJGFXLYHKAK-OAHLLOKOSA-N	-2	3	476.437	4.001	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1ccccc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222375	569739425	/nfs/dbraw/zinc/73/94/25/569739425.db2.gz	ZBBBEYSVHPWXAR-MRXNPFEDSA-N	-2	3	462.454	4.280	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1cccc(OC)c1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222358	569739544	/nfs/dbraw/zinc/73/95/44/569739544.db2.gz	KBKADLOOGWIJBI-MRXNPFEDSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc(F)cc1	ZINC000012605744	195051365	/nfs/dbraw/zinc/05/13/65/195051365.db2.gz	DCDHKEZBUHDLSD-UHFFFAOYSA-N	-2	3	474.457	4.446	50	10		JICAHL
Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)C(=O)[N-]C1=S	ZINC000000970877	553887214	/nfs/dbraw/zinc/88/72/14/553887214.db2.gz	DTZOLYXQXLHEBW-KPKJPENVSA-N	-2	3	496.180	4.057	50	10		JICAHL
COc1ccc(S(=O)(=O)[N-]c2c(C)cc([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1	ZINC000002601180	554240160	/nfs/dbraw/zinc/24/01/60/554240160.db2.gz	DIDMDNMAQKXASF-UHFFFAOYSA-N	-2	3	481.979	4.305	50	10		JICAHL
COC(=O)C[C@H](c1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222310	569739455	/nfs/dbraw/zinc/73/94/55/569739455.db2.gz	WXPMVFXSWJSQHN-QGZVFWFLSA-N	-2	3	462.454	4.280	50	10	biogenic	JICAHL
COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222380	569739474	/nfs/dbraw/zinc/73/94/74/569739474.db2.gz	JINQRPWQOXVSIR-KRWDZBQOSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
CC[C@@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c([O-])ccc3ccccc31)C2	ZINC000299772103	570176023	/nfs/dbraw/zinc/17/60/23/570176023.db2.gz	ZGSSRBTWYYGTPR-OAHLLOKOSA-N	-2	3	488.631	4.029	50	10		JICAHL
O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000001172749	527057607	/nfs/dbraw/zinc/05/76/07/527057607.db2.gz	ZGAKGMKUEQZBJW-RMKNXTFCSA-N	-2	3	472.147	4.293	50	10		JICAHL
COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000013149677	555353594	/nfs/dbraw/zinc/35/35/94/555353594.db2.gz	OJBSIOJULVXBBJ-LCYFTJDESA-N	-2	3	460.371	4.010	50	10		JICAHL
COC(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222663	569739620	/nfs/dbraw/zinc/73/96/20/569739620.db2.gz	WULVCMBKWARNRP-INIZCTEOSA-N	-2	3	477.425	4.180	50	10	biogenic	JICAHL
COc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2[O-])cc1	ZINC000002601179	194162374	/nfs/dbraw/zinc/16/23/74/194162374.db2.gz	HWTDFMXMFBHMJX-UHFFFAOYSA-N	-2	3	481.979	4.305	50	10		JICAHL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc(Cl)cc1	ZINC000012605430	195051099	/nfs/dbraw/zinc/05/10/99/195051099.db2.gz	JGESOGSZOUYPBQ-UHFFFAOYSA-N	-2	3	458.895	4.220	50	10		JICAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc2)cc1	ZINC000000944057	553878428	/nfs/dbraw/zinc/87/84/28/553878428.db2.gz	CTHWLWFERWCGFA-UHFFFAOYSA-N	-2	3	476.576	4.086	50	10		JICAHL
Cc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1[O-]	ZINC000002503806	554230046	/nfs/dbraw/zinc/23/00/46/554230046.db2.gz	FBGVBQHACKLHNP-UHFFFAOYSA-N	-2	3	451.953	4.296	50	10		JICAHL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cc(SCCC(=O)[O-])c([O-])c2ccccc12	ZINC000008870820	554765691	/nfs/dbraw/zinc/76/56/91/554765691.db2.gz	YOCWDNKQJFAVFK-UHFFFAOYSA-N	-3	3	462.505	4.130	50	10		JICAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1[O-]	ZINC000022239184	555894837	/nfs/dbraw/zinc/89/48/37/555894837.db2.gz	HGUOERVZZSOWQC-ONNFQVAWSA-N	-2	3	486.105	4.137	50	10		JICAHL
COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222312	569739411	/nfs/dbraw/zinc/73/94/11/569739411.db2.gz	WXPMVFXSWJSQHN-KRWDZBQOSA-N	-2	3	462.454	4.280	50	10	biogenic	JICAHL
Cc1cc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)c(C)c3)cc2)ccc1F	ZINC000041091291	569837605	/nfs/dbraw/zinc/83/76/05/569837605.db2.gz	BADWYUAIUXXEHR-UHFFFAOYSA-N	-2	3	452.504	4.183	50	10		JICAHL
COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(Cl)cc3)c([O-])c(C)c2C)cc1	ZINC000001071922	194016263	/nfs/dbraw/zinc/01/62/63/194016263.db2.gz	OGTMFJAOODDSCQ-UHFFFAOYSA-N	-2	3	481.979	4.305	50	10		JICAHL
O=S(=O)([N-]c1cc(Br)c([O-])c(Br)c1Br)c1ccccc1	ZINC000003123215	194228569	/nfs/dbraw/zinc/22/85/69/194228569.db2.gz	SJSHNFSENRQDAX-UHFFFAOYSA-N	-2	3	485.979	4.481	50	10		JICAHL
Cc1cc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c(C)s1	ZINC000012605366	195050678	/nfs/dbraw/zinc/05/06/78/195050678.db2.gz	ZEOYARLRBXUDOD-UHFFFAOYSA-N	-2	3	494.616	4.128	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1[O-]	ZINC000016676174	520629705	/nfs/dbraw/zinc/62/97/05/520629705.db2.gz	BAHWDLGBNVSDJN-AWNIVKPZSA-N	-2	3	481.755	4.038	50	10		JICAHL
COc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	ZINC000000781579	553779879	/nfs/dbraw/zinc/77/98/79/553779879.db2.gz	XLLVCULLOGKYOO-UHFFFAOYSA-N	-2	3	498.582	4.459	50	10	in-vitro	JICAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)ccc1O	ZINC000006023451	554500266	/nfs/dbraw/zinc/50/02/66/554500266.db2.gz	FURXBCWIUCJTPZ-IBGZPJMESA-N	-2	3	487.496	4.483	50	10		JICAHL
COC(=O)C[C@@H](c1cccc(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096114851	569733852	/nfs/dbraw/zinc/73/38/52/569733852.db2.gz	UJJQDONEMFYLNK-KRWDZBQOSA-N	-2	3	462.454	4.280	50	10	biogenic	JICAHL
COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222378	569739386	/nfs/dbraw/zinc/73/93/86/569739386.db2.gz	JINQRPWQOXVSIR-QGZVFWFLSA-N	-2	3	492.480	4.289	50	10	biogenic	JICAHL
CCN(CC)c1ccc(NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])cc1	ZINC000254624185	570106039	/nfs/dbraw/zinc/10/60/39/570106039.db2.gz	OTSPYZDKVBQITH-UHFFFAOYSA-N	-3	3	495.535	4.006	50	10		JICAHL
COc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2)cc1	ZINC000002601176	525078711	/nfs/dbraw/zinc/07/87/11/525078711.db2.gz	MAJGPQBXULFPBG-UHFFFAOYSA-N	-2	3	491.587	4.166	50	10		JICAHL
Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000020368326	527546300	/nfs/dbraw/zinc/54/63/00/527546300.db2.gz	XCIYUKXUUMEBQT-UHFFFAOYSA-N	-2	3	496.614	4.399	50	10		JICAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc4ccccc4c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000086076740	569717758	/nfs/dbraw/zinc/71/77/58/569717758.db2.gz	UXMHZTRQGMOAMS-UHFFFAOYSA-N	-2	3	475.526	4.294	50	10		JICAHL
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccc([O-])c(Cl)c2)CC(=O)O1	ZINC000096113838	569732940	/nfs/dbraw/zinc/73/29/40/569732940.db2.gz	UTXKRURIKMXQEC-GFCCVEGCSA-N	-2	3	466.829	4.377	50	10	biogenic	JICAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1ccc([O-])c(Cl)c1)CC(=O)O2	ZINC000096113838	569732942	/nfs/dbraw/zinc/73/29/42/569732942.db2.gz	UTXKRURIKMXQEC-GFCCVEGCSA-N	-2	3	466.829	4.377	50	10	biogenic	JICAHL
COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096221340	569738913	/nfs/dbraw/zinc/73/89/13/569738913.db2.gz	GUMQZJZTGPZDLK-INIZCTEOSA-N	-2	3	499.475	4.113	50	10	biogenic	JICAHL
O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cc(Br)ccc1[O-]	ZINC000002916313	527055568	/nfs/dbraw/zinc/05/55/68/527055568.db2.gz	ZKKIAWLNFSLQAM-IZZDOVSWSA-N	-2	3	472.147	4.293	50	10		JICAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)cc(Br)c1[O-]	ZINC000000664766	553741322	/nfs/dbraw/zinc/74/13/22/553741322.db2.gz	JCRIVGUQNKAXDA-RIYZIHGNSA-N	-2	3	475.364	4.002	50	10		JICAHL
CCOC(=O)C(=C(C)[O-])c1c2occ(C(=O)c3ccc(C)cc3)c2c(O)c([O-])c1Br	ZINC000002403993	554187443	/nfs/dbraw/zinc/18/74/43/554187443.db2.gz	UYUXWHJPWJUMJI-CQSZACIVSA-N	-2	3	475.291	4.382	50	10	aggregator	JICAHL
COc1ccc(N2C(=O)C(=Cc3cc(Cl)cc(Br)c3[O-])C(=O)[N-]C2=S)cc1	ZINC000016956855	556187608	/nfs/dbraw/zinc/18/76/08/556187608.db2.gz	XPDBFCHAKZAUBU-QPEQYQDCSA-N	-2	3	467.728	4.488	50	10		JICAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccc4ccccc4c3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000086076738	569717751	/nfs/dbraw/zinc/71/77/51/569717751.db2.gz	HEMQWFQQLNJDHE-UHFFFAOYSA-N	-2	3	461.499	4.284	50	10		JICAHL
COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222246	569739541	/nfs/dbraw/zinc/73/95/41/569739541.db2.gz	WULUNHUSIGHELC-KRWDZBQOSA-N	-2	3	490.464	4.058	50	10	biogenic	JICAHL