smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1Cl	ZINC000021010344	195266250	/nfs/dbraw/zinc/26/62/50/195266250.db2.gz	MRUMUROYSAFZTD-GFCCVEGCSA-N	-1	1	471.910	3.333	40	0		JGABMM
COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)cc(OC)c1O	ZINC000013567418	555504869	/nfs/dbraw/zinc/50/48/69/555504869.db2.gz	MYODSZUOHUXPKV-CQSZACIVSA-N	-1	1	457.483	3.398	40	0		JGABMM
COc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000013749277	555608009	/nfs/dbraw/zinc/60/80/09/555608009.db2.gz	JUMCWXATNOIGLB-FUDKSRODSA-N	-1	1	474.469	3.453	40	0		JGABMM
COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000010335315	555690458	/nfs/dbraw/zinc/69/04/58/555690458.db2.gz	GGBCJVZROGUSLP-UHFFFAOYSA-N	-1	1	467.547	3.424	40	0		JGABMM
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)ccc1NS(C)(=O)=O	ZINC000010365927	555697879	/nfs/dbraw/zinc/69/78/79/555697879.db2.gz	ITEZYHXEQAILPQ-UHFFFAOYSA-N	-1	1	459.549	3.420	40	0		JGABMM
CCOc1cc(CNn2c(-c3ccccc3)n[n-]c2=S)cc(Br)c1OCC(N)=O	ZINC000022110142	555877214	/nfs/dbraw/zinc/87/72/14/555877214.db2.gz	MVDMQJAOHLFFQC-UHFFFAOYSA-N	-1	1	478.372	3.377	40	0		JGABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nnc(SCCN4CCOCC4)n3C)cc2)cc1	ZINC000026099459	556240935	/nfs/dbraw/zinc/24/09/35/556240935.db2.gz	JPWVOMNHLIATMV-UHFFFAOYSA-N	-1	1	473.624	3.016	40	0		JGABMM
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1	ZINC000030758562	556374134	/nfs/dbraw/zinc/37/41/34/556374134.db2.gz	GVCKUFBUWTZMIQ-UHFFFAOYSA-N	-1	1	490.559	3.225	40	0		JGABMM
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1	ZINC000030864108	556382779	/nfs/dbraw/zinc/38/27/79/556382779.db2.gz	DSAGGTRCFDWURW-UHFFFAOYSA-N	-1	1	478.523	3.355	40	0		JGABMM
COc1ccccc1NC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000033628520	569629177	/nfs/dbraw/zinc/62/91/77/569629177.db2.gz	FURIRYWNWTZLHA-UHFFFAOYSA-N	-1	1	475.910	3.129	40	0		JGABMM
COc1ccccc1NC(=O)COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000033628520	569629178	/nfs/dbraw/zinc/62/91/78/569629178.db2.gz	FURIRYWNWTZLHA-UHFFFAOYSA-N	-1	1	475.910	3.129	40	0		JGABMM
COc1ccccc1NC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000033628520	569629180	/nfs/dbraw/zinc/62/91/80/569629180.db2.gz	FURIRYWNWTZLHA-UHFFFAOYSA-N	-1	1	475.910	3.129	40	0		JGABMM
COc1cc([C@@H]2Oc3ccc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc3O[C@H]2CO)ccc1O	ZINC000034944433	569673591	/nfs/dbraw/zinc/67/35/91/569673591.db2.gz	CRPGUMMYQABYES-QXWFJRNPSA-N	-1	1	466.442	3.392	40	0	endogenous,in-man	JGABMM
Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1	ZINC000038556579	569805274	/nfs/dbraw/zinc/80/52/74/569805274.db2.gz	NQBMYHHENKGPQE-UHFFFAOYSA-N	-1	1	473.576	3.015	40	0		JGABMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2	ZINC000040389051	569824939	/nfs/dbraw/zinc/82/49/39/569824939.db2.gz	KDWFSUSOMUFITL-RISCZKNCSA-N	-1	1	465.432	3.112	40	0		JGABMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2	ZINC000040389052	569824971	/nfs/dbraw/zinc/82/49/71/569824971.db2.gz	KDWFSUSOMUFITL-FZMZJTMJSA-N	-1	1	465.432	3.112	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)c1	ZINC000222736260	569889888	/nfs/dbraw/zinc/88/98/88/569889888.db2.gz	MDILNLPDABIHJU-UHFFFAOYSA-N	-1	1	454.504	3.300	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)cc1C(=O)N1CCOCC1	ZINC000224035739	569931362	/nfs/dbraw/zinc/93/13/62/569931362.db2.gz	WPRKADIVBWFGJW-UHFFFAOYSA-N	-1	1	452.532	3.220	40	0		JGABMM
CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1	ZINC000408600628	569968661	/nfs/dbraw/zinc/96/86/61/569968661.db2.gz	BKGGAJHMUJIJEG-UHFFFAOYSA-N	-1	1	460.552	3.225	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)c1	ZINC000408606986	569971384	/nfs/dbraw/zinc/97/13/84/569971384.db2.gz	POOLLMRQCBNXOX-UHFFFAOYSA-N	-1	1	499.564	3.363	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)s1	ZINC000225297403	569988790	/nfs/dbraw/zinc/98/87/90/569988790.db2.gz	FILZIKIOUKUBKM-UHFFFAOYSA-N	-1	1	478.577	3.165	40	0		JGABMM
CC[C@@H]1CCCC[N@H+]1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1	ZINC000225444242	569997082	/nfs/dbraw/zinc/99/70/82/569997082.db2.gz	GAZFBQLSIJJYIX-QGZVFWFLSA-N	-1	1	451.618	3.032	40	0		JGABMM
CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O	ZINC000408918247	570076114	/nfs/dbraw/zinc/07/61/14/570076114.db2.gz	HZZQNHZDOWQMTE-ONNFQVAWSA-N	-1	1	467.668	3.250	40	0		JGABMM
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)S(C)(=O)=O	ZINC000408927446	570078923	/nfs/dbraw/zinc/07/89/23/570078923.db2.gz	VEHDOYINAMHLGF-UHFFFAOYSA-N	-1	1	473.576	3.201	40	0		JGABMM
CCOc1cc(C[N@H+]2CCC[C@H](Cc3cncc(-c4nc(C)c[nH]4)n3)C2)ccc1OCC(=O)[O-]	ZINC000257224055	570115273	/nfs/dbraw/zinc/11/52/73/570115273.db2.gz	FADKKCULSCKHIQ-GOSISDBHSA-N	-1	1	465.554	3.492	40	0		JGABMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1	ZINC000408542297	570191761	/nfs/dbraw/zinc/19/17/61/570191761.db2.gz	KLCOWTQKCWYAOU-CPNJWEJPSA-N	-1	1	451.548	3.246	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1	ZINC000408550119	570194888	/nfs/dbraw/zinc/19/48/88/570194888.db2.gz	BRVGPDBLHYBXDA-UHFFFAOYSA-N	-1	1	495.966	3.049	40	0		JGABMM
COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)cc1	ZINC000408589471	570208828	/nfs/dbraw/zinc/20/88/28/570208828.db2.gz	HWJZZUCAYPARHM-UHFFFAOYSA-N	-1	1	470.503	3.300	40	0		JGABMM
NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)cc1	ZINC000408591427	570209265	/nfs/dbraw/zinc/20/92/65/570209265.db2.gz	MGLNSHSCYGWVEK-UHFFFAOYSA-N	-1	1	459.911	3.257	40	0		JGABMM
CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1	ZINC000408593165	570209677	/nfs/dbraw/zinc/20/96/77/570209677.db2.gz	LTDHNEJWHLXNGM-GOSISDBHSA-N	-1	1	490.578	3.070	40	0		JGABMM
COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)ccc3O[C@H]2CO)ccc1O	ZINC000003022616	194209456	/nfs/dbraw/zinc/20/94/56/194209456.db2.gz	GCUMQFLUDKFIJH-QXWFJRNPSA-N	-1	1	466.442	3.392	40	0		JGABMM
COc1cc([C@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[n-]c(=O)c32)cc(OC)c1O	ZINC000013567416	555504893	/nfs/dbraw/zinc/50/48/93/555504893.db2.gz	ZFHIGFUCWMRIIN-CQSZACIVSA-N	-1	1	457.483	3.398	40	0		JGABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cc2)cc1	ZINC000013673849	555565154	/nfs/dbraw/zinc/56/51/54/555565154.db2.gz	VUWQOSCWFJMRGQ-UHFFFAOYSA-N	-1	1	499.614	3.249	40	0		JGABMM
Cc1ccnc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)n1	ZINC000013948206	555658802	/nfs/dbraw/zinc/65/88/02/555658802.db2.gz	GBJVKCKHAVWUSH-UHFFFAOYSA-N	-1	1	489.398	3.211	40	0		JGABMM
Cc1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000010314341	555679760	/nfs/dbraw/zinc/67/97/60/555679760.db2.gz	BPHUUHXKCNRITG-UHFFFAOYSA-N	-1	1	473.576	3.444	40	0		JGABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)c2)cc1	ZINC000010333110	555688802	/nfs/dbraw/zinc/68/88/02/555688802.db2.gz	WPOPJYAYRSNJJU-UHFFFAOYSA-N	-1	1	473.576	3.444	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCCC1	ZINC000026116389	556246390	/nfs/dbraw/zinc/24/63/90/556246390.db2.gz	HSTIKSUENPJDMF-UHFFFAOYSA-N	-1	1	497.664	3.231	40	0		JGABMM
O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1Cc1ccccc1	ZINC000072321115	560076839	/nfs/dbraw/zinc/07/68/39/560076839.db2.gz	VPDAVFYNJNVWLA-ISKFKSNPSA-N	-1	1	470.522	3.088	40	0	biogenic,in-vitro	JGABMM
COc1cccc(S(=O)(=O)[N-]c2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)c1	ZINC000059489665	569605770	/nfs/dbraw/zinc/60/57/70/569605770.db2.gz	XJXPGTUBKUPANF-MRXNPFEDSA-N	-1	1	493.632	3.493	40	0		JGABMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2	ZINC000139090105	569867064	/nfs/dbraw/zinc/86/70/64/569867064.db2.gz	KDWFSUSOMUFITL-BXUZGUMPSA-N	-1	1	465.432	3.112	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3c(OC)cccc3OC)cc2)c1	ZINC000222734930	569889863	/nfs/dbraw/zinc/88/98/63/569889863.db2.gz	VGBYAPGQKLTXCA-UHFFFAOYSA-N	-1	1	486.546	3.208	40	0		JGABMM
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000223053385	569897864	/nfs/dbraw/zinc/89/78/64/569897864.db2.gz	RHCVXDVIOGELJK-CRAIPNDOSA-N	-1	1	481.553	3.028	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3OC)cc2)c1	ZINC000408600595	569968652	/nfs/dbraw/zinc/96/86/52/569968652.db2.gz	BCIOZFGHNBSCRM-UHFFFAOYSA-N	-1	1	456.520	3.200	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCC(C)CC1	ZINC000225044038	569971412	/nfs/dbraw/zinc/97/14/12/569971412.db2.gz	MAJPSROZBUNWRI-UHFFFAOYSA-N	-1	1	475.592	3.282	40	0		JGABMM
Cc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1	ZINC000225081669	569973727	/nfs/dbraw/zinc/97/37/27/569973727.db2.gz	ZGZXQGLUGUBPQJ-UHFFFAOYSA-N	-1	1	499.570	3.250	40	0		JGABMM
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1[N-]S(C)(=O)=O	ZINC000225493796	569999695	/nfs/dbraw/zinc/99/96/95/569999695.db2.gz	HVIVSBTXONDPTJ-PMACEKPBSA-N	-1	1	457.581	3.275	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3C)c2)s1	ZINC000225509355	570000955	/nfs/dbraw/zinc/00/09/55/570000955.db2.gz	ZMOJNTAGGPIKTQ-UHFFFAOYSA-N	-1	1	492.604	3.473	40	0		JGABMM
O=C(Nc1nnc(S(=O)(=O)[N-]CCCN2CCc3ccccc3C2)s1)c1ccc(Cl)cc1	ZINC000225564710	570006012	/nfs/dbraw/zinc/00/60/12/570006012.db2.gz	OPCHDKLTQSCAGZ-UHFFFAOYSA-N	-1	1	492.026	3.171	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Br)c(Cl)c2)cc1C(=O)N1CCOCC1	ZINC000408693555	570016176	/nfs/dbraw/zinc/01/61/76/570016176.db2.gz	ZUSZRXIHAMBYMK-UHFFFAOYSA-N	-1	1	489.775	3.384	40	0		JGABMM
COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1	ZINC000408706314	570025118	/nfs/dbraw/zinc/02/51/18/570025118.db2.gz	ZWJZNZBWEFBPKO-UHFFFAOYSA-N	-1	1	460.552	3.463	40	0		JGABMM
CN1C(=O)S/C(=C\c2cc(I)cc(I)c2[O-])C1=O	ZINC000408820550	570051878	/nfs/dbraw/zinc/05/18/78/570051878.db2.gz	YNKKYOHOEAWMER-BAQGIRSFSA-N	-1	1	487.056	3.268	40	0		JGABMM
O=C(C=C([O-])c1cnc(NS(=O)(=O)c2ccccc2)nc1)c1ccc(Br)cc1	ZINC000408527567	570186344	/nfs/dbraw/zinc/18/63/44/570186344.db2.gz	BZPOPBGCQJXQGU-UHFFFAOYSA-N	-1	1	460.309	3.496	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)cc(C(=O)OC)c1	ZINC000408582629	570206995	/nfs/dbraw/zinc/20/69/95/570206995.db2.gz	DVQITNIKZRNPRS-UHFFFAOYSA-N	-1	1	488.562	3.432	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1Cl)NCCCO	ZINC000408591328	570209178	/nfs/dbraw/zinc/20/91/78/570209178.db2.gz	LBQUDALGJPTCEZ-UHFFFAOYSA-N	-1	1	466.865	3.037	40	0		JGABMM
COc1cc([C@@H]2CC(=O)Nc3nc(SCc4cccc(F)c4)[n-]c(=O)c32)cc(OC)c1O	ZINC000013567415	555504866	/nfs/dbraw/zinc/50/48/66/555504866.db2.gz	ZFHIGFUCWMRIIN-AWEZNQCLSA-N	-1	1	457.483	3.398	40	0		JGABMM
CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)S(C)(=O)=O	ZINC000019856933	555518223	/nfs/dbraw/zinc/51/82/23/555518223.db2.gz	YRLGDLDJSBQMAR-UHFFFAOYSA-N	-1	1	459.549	3.136	40	0		JGABMM
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000013677402	555568381	/nfs/dbraw/zinc/56/83/81/555568381.db2.gz	YIGMRRHIQKAJDG-UHFFFAOYSA-N	-1	1	493.585	3.483	40	0		JGABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(I)cc2C)ccc1OC	ZINC000013679078	555570504	/nfs/dbraw/zinc/57/05/04/555570504.db2.gz	LTDKDXSEQLIHAU-UHFFFAOYSA-N	-1	1	474.320	3.159	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(OC)c(OC)c3)cc2)c1	ZINC000020021036	555598173	/nfs/dbraw/zinc/59/81/73/555598173.db2.gz	MEKYQGGFGFGXQJ-UHFFFAOYSA-N	-1	1	486.546	3.208	40	0		JGABMM
COCCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1C	ZINC000010367293	555698532	/nfs/dbraw/zinc/69/85/32/555698532.db2.gz	JBPOKOHYULDETJ-UHFFFAOYSA-N	-1	1	467.547	3.424	40	0		JGABMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OCc1ccc(I)cc1	ZINC000015769764	555988316	/nfs/dbraw/zinc/98/83/16/555988316.db2.gz	GCANCWICKMNONO-RIYZIHGNSA-N	-1	1	466.300	3.224	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)ccc1Cl	ZINC000026117760	556247301	/nfs/dbraw/zinc/24/73/01/556247301.db2.gz	BMVVRKYFBMBVPA-UHFFFAOYSA-N	-1	1	484.983	3.122	40	0		JGABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1Cl	ZINC000030848356	556376172	/nfs/dbraw/zinc/37/61/72/556376172.db2.gz	FNJKELVMSVSMLB-UHFFFAOYSA-N	-1	1	454.932	3.464	40	0		JGABMM
COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000033649589	569629553	/nfs/dbraw/zinc/62/95/53/569629553.db2.gz	VFHSIKHMLYFZCE-UHFFFAOYSA-N	-1	1	474.267	3.065	40	0		JGABMM
COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000033649589	569629554	/nfs/dbraw/zinc/62/95/54/569629554.db2.gz	VFHSIKHMLYFZCE-UHFFFAOYSA-N	-1	1	474.267	3.065	40	0		JGABMM
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2Br)cc1	ZINC000033653290	569629664	/nfs/dbraw/zinc/62/96/64/569629664.db2.gz	XNYHRDMAVUDPTO-UHFFFAOYSA-N	-1	1	490.335	3.230	40	0		JGABMM
COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2Br)cc1	ZINC000033653290	569629665	/nfs/dbraw/zinc/62/96/65/569629665.db2.gz	XNYHRDMAVUDPTO-UHFFFAOYSA-N	-1	1	490.335	3.230	40	0		JGABMM
COc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Br)cc1	ZINC000033653290	569629666	/nfs/dbraw/zinc/62/96/66/569629666.db2.gz	XNYHRDMAVUDPTO-UHFFFAOYSA-N	-1	1	490.335	3.230	40	0		JGABMM
COc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000102733832	569818506	/nfs/dbraw/zinc/81/85/06/569818506.db2.gz	JUMCWXATNOIGLB-FUPPJEDESA-N	-1	1	474.469	3.453	40	0		JGABMM
O=C(NCCc1ccccc1)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21	ZINC000040400251	569827397	/nfs/dbraw/zinc/82/73/97/569827397.db2.gz	YODWFIJJIGAZHP-MRXNPFEDSA-N	-1	1	471.439	3.317	40	0		JGABMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N2	ZINC000139090254	569867038	/nfs/dbraw/zinc/86/70/38/569867038.db2.gz	KDWFSUSOMUFITL-SMDDNHRTSA-N	-1	1	465.432	3.112	40	0		JGABMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2	ZINC000139091829	569867067	/nfs/dbraw/zinc/86/70/67/569867067.db2.gz	AUNLFTBPRJSQKQ-SMDDNHRTSA-N	-1	1	465.432	3.112	40	0		JGABMM
CCOC(=O)N1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2Cl)CC1	ZINC000216285782	569878141	/nfs/dbraw/zinc/87/81/41/569878141.db2.gz	FCRAVMYDBJFTPL-UHFFFAOYSA-N	-1	1	465.959	3.364	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1Cl)N1CCOCC1	ZINC000408600397	569968574	/nfs/dbraw/zinc/96/85/74/569968574.db2.gz	AOYSREFECJAANC-UHFFFAOYSA-N	-1	1	478.876	3.397	40	0		JGABMM
Cc1ccccc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	ZINC000225081627	569973699	/nfs/dbraw/zinc/97/36/99/569973699.db2.gz	MCGOBPPXQABIQW-UHFFFAOYSA-N	-1	1	499.570	3.250	40	0		JGABMM
Cc1cccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c1	ZINC000225080608	569973783	/nfs/dbraw/zinc/97/37/83/569973783.db2.gz	NVTDJELVESAMSS-UHFFFAOYSA-N	-1	1	499.570	3.250	40	0		JGABMM
CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000225493148	569999613	/nfs/dbraw/zinc/99/96/13/569999613.db2.gz	OAKJOQWVWJLPHO-LEWJYISDSA-N	-1	1	471.608	3.460	40	0		JGABMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(C(=O)OCC(=O)c4ccccc4)cc3)ccc21	ZINC000408686593	570014205	/nfs/dbraw/zinc/01/42/05/570014205.db2.gz	SBLUKPIRJVPYED-UHFFFAOYSA-N	-1	1	478.526	3.436	40	0		JGABMM
CCn1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2sc1=O	ZINC000225689059	570014783	/nfs/dbraw/zinc/01/47/83/570014783.db2.gz	JXODMLRAFSMJFU-UHFFFAOYSA-N	-1	1	481.621	3.058	40	0		JGABMM
C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O	ZINC000408921697	570077396	/nfs/dbraw/zinc/07/73/96/570077396.db2.gz	VEBFERAHQGRLBQ-QGZVFWFLSA-N	-1	1	473.576	3.281	40	0		JGABMM
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc2)cc1	ZINC000409025964	570104396	/nfs/dbraw/zinc/10/43/96/570104396.db2.gz	BZCTVCYOFNPWPN-UHFFFAOYSA-N	-1	1	478.548	3.314	40	0		JGABMM
CCOc1cc(C[N@H+]2CCC[C@@H](Cc3cncc(-c4nc(C)c[nH]4)n3)C2)ccc1OCC(=O)[O-]	ZINC000257224056	570115280	/nfs/dbraw/zinc/11/52/80/570115280.db2.gz	FADKKCULSCKHIQ-SFHVURJKSA-N	-1	1	465.554	3.492	40	0		JGABMM
Cn1c2ccc(NC(=O)CN3CCC[C@H]3Cc3c4ccccc4sc3C(=O)[O-])cc2n(C)c1=O	ZINC000257247521	570122513	/nfs/dbraw/zinc/12/25/13/570122513.db2.gz	IZIHRHSTJCZRNS-INIZCTEOSA-N	-1	1	478.574	3.436	40	0		JGABMM
C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)CCC(=O)[O-]	ZINC000257274263	570130885	/nfs/dbraw/zinc/13/08/85/570130885.db2.gz	NKGHDFVBEPABBI-VKGYTVAMSA-N	-1	1	480.483	3.068	40	0		JGABMM
CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)CCC(=O)[O-]	ZINC000257274263	570130886	/nfs/dbraw/zinc/13/08/86/570130886.db2.gz	NKGHDFVBEPABBI-VKGYTVAMSA-N	-1	1	480.483	3.068	40	0		JGABMM
COc1cccc(Nc2ncccc2C(=O)N2CCC[C@H](Cc3n[n-]cc3S(C)(=O)=O)C2)c1	ZINC000257342600	570151136	/nfs/dbraw/zinc/15/11/36/570151136.db2.gz	ZPKKZNMWSLVBFZ-MRXNPFEDSA-N	-1	1	469.567	3.055	40	0		JGABMM
COc1cccc(Nc2ncccc2C(=O)N2CCC[C@H](Cc3[n-]ncc3S(C)(=O)=O)C2)c1	ZINC000257342600	570151137	/nfs/dbraw/zinc/15/11/37/570151137.db2.gz	ZPKKZNMWSLVBFZ-MRXNPFEDSA-N	-1	1	469.567	3.055	40	0		JGABMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1	ZINC000409174797	570156414	/nfs/dbraw/zinc/15/64/14/570156414.db2.gz	VFHQKFVULFSPCM-UHFFFAOYSA-N	-1	1	491.566	3.340	40	0		JGABMM
COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)ccc3O[C@H]2CO)ccc1O	ZINC000003022618	194209450	/nfs/dbraw/zinc/20/94/50/194209450.db2.gz	GCUMQFLUDKFIJH-BFMBIBTESA-N	-1	1	466.442	3.392	40	0		JGABMM
COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5c(O)cc([O-])cc5O4)ccc3O[C@H]2CO)ccc1O	ZINC000000855984	553800411	/nfs/dbraw/zinc/80/04/11/553800411.db2.gz	GCUMQFLUDKFIJH-VPHKFGTKSA-N	-1	1	466.442	3.392	40	0		JGABMM
COc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c(C(=O)[O-])c1OC	ZINC000009424686	555189382	/nfs/dbraw/zinc/18/93/82/555189382.db2.gz	JUMCWXATNOIGLB-GIWBLDEGSA-N	-1	1	474.469	3.453	40	0		JGABMM
COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)cc(OC)c1O	ZINC000013567420	555504876	/nfs/dbraw/zinc/50/48/76/555504876.db2.gz	FNGZLTMVYCGNHI-CYBMUJFWSA-N	-1	1	457.483	3.398	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Br	ZINC000019856426	555515709	/nfs/dbraw/zinc/51/57/09/555515709.db2.gz	LIBOWDMZWYLKNQ-UHFFFAOYSA-N	-1	1	475.386	3.043	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc(C(=O)OC)c1	ZINC000026115449	556245715	/nfs/dbraw/zinc/24/57/15/556245715.db2.gz	JLSOKMVYTHPNNB-UHFFFAOYSA-N	-1	1	492.575	3.019	40	0		JGABMM
C[C@@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)[P@](=O)([O-])O)c1ccc(Br)cc1	ZINC000209535981	569875972	/nfs/dbraw/zinc/87/59/72/569875972.db2.gz	XXZGNAZRWCBSBK-XLFHBGCDSA-N	-1	1	454.217	3.331	40	0		JGABMM
O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1)N1CCCCC1	ZINC000223125989	569900264	/nfs/dbraw/zinc/90/02/64/569900264.db2.gz	ZPVJYQXXTFFCOU-UHFFFAOYSA-N	-1	1	453.564	3.413	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c2)s1	ZINC000223845211	569924938	/nfs/dbraw/zinc/92/49/38/569924938.db2.gz	DRTRJSKHHGJITD-UHFFFAOYSA-N	-1	1	492.604	3.473	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)s1	ZINC000224772221	569956963	/nfs/dbraw/zinc/95/69/63/569956963.db2.gz	ZXIDLSOLYBEOOP-UHFFFAOYSA-N	-1	1	492.604	3.473	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)cc2)c1	ZINC000408595796	569966377	/nfs/dbraw/zinc/96/63/77/569966377.db2.gz	UTLVXIDDFZODIF-UHFFFAOYSA-N	-1	1	469.519	3.472	40	0		JGABMM
Cc1cc(I)ccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	ZINC000225080100	569973683	/nfs/dbraw/zinc/97/36/83/569973683.db2.gz	JXKWPDSOTYNKDP-UHFFFAOYSA-N	-1	1	470.288	3.054	40	0		JGABMM
CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000225493089	569999606	/nfs/dbraw/zinc/99/96/06/569999606.db2.gz	OAKJOQWVWJLPHO-NHCUHLMSSA-N	-1	1	471.608	3.460	40	0		JGABMM
CCn1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2sc1=O	ZINC000225691872	570015010	/nfs/dbraw/zinc/01/50/10/570015010.db2.gz	BOINZWFZEAJRBB-UHFFFAOYSA-N	-1	1	495.648	3.448	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)NC[C@@H]1CCCO1	ZINC000408557663	570198484	/nfs/dbraw/zinc/19/84/84/570198484.db2.gz	HCUOKXQUIQCQNH-KRWDZBQOSA-N	-1	1	459.351	3.468	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)cc2)c1	ZINC000408592074	570209401	/nfs/dbraw/zinc/20/94/01/570209401.db2.gz	NPTZUEIVXCIKAV-UHFFFAOYSA-N	-1	1	469.519	3.472	40	0		JGABMM
Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)[O-])cc1	ZINC000003841306	194363276	/nfs/dbraw/zinc/36/32/76/194363276.db2.gz	IFPUAKWTPHNKME-MVAUCRKUSA-N	-1	1	494.635	3.143	40	0	biogenic,in-vitro	JGABMM
CCOc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccc(C)cc3)cc(=O)[n-]2)cc1	ZINC000012492589	521066669	/nfs/dbraw/zinc/06/66/69/521066669.db2.gz	JXJSRSLCJITOKT-UHFFFAOYSA-N	-1	1	474.564	3.421	40	0		JGABMM
COC(=O)C1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2Cl)CC1	ZINC000020490402	522912688	/nfs/dbraw/zinc/91/26/88/522912688.db2.gz	CTZZIMGFQAUKOD-UHFFFAOYSA-N	-1	1	450.944	3.474	40	0		JGABMM
Cc1ccc(C(=O)N[C@@H](c2nnc(-c3cc(-c4ccc(C)cc4O)[nH]n3)o2)[P@](=O)([O-])O)cc1	ZINC000041154260	526198555	/nfs/dbraw/zinc/19/85/55/526198555.db2.gz	JYDVGPMRSVIVOR-OAQYLSRUSA-N	-1	1	469.394	3.055	40	0		JGABMM
O=S(=O)(Cc1c(F)cccc1Cl)[N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000020456629	527188335	/nfs/dbraw/zinc/18/83/35/527188335.db2.gz	SWLIMNIDYCSQQB-UHFFFAOYSA-N	-1	1	456.908	3.012	40	0		JGABMM
COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5c(O)cc([O-])cc5O4)ccc3O[C@@H]2CO)ccc1O	ZINC000013475805	555402909	/nfs/dbraw/zinc/40/29/09/555402909.db2.gz	GCUMQFLUDKFIJH-NIDLKEISSA-N	-1	1	466.442	3.392	40	0		JGABMM
COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)cc(OC)c1O	ZINC000013567417	555504930	/nfs/dbraw/zinc/50/49/30/555504930.db2.gz	MYODSZUOHUXPKV-AWEZNQCLSA-N	-1	1	457.483	3.398	40	0		JGABMM
COC(=O)c1cc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc(C(=O)OC)c1	ZINC000010330340	555687430	/nfs/dbraw/zinc/68/74/30/555687430.db2.gz	ROWNQZPXCRPGPO-UHFFFAOYSA-N	-1	1	468.487	3.313	40	0		JGABMM
CCc1n[n-]c(=S)n1NCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1	ZINC000022110536	555877524	/nfs/dbraw/zinc/87/75/24/555877524.db2.gz	FKMIDQXPAHHALW-UHFFFAOYSA-N	-1	1	452.544	3.119	40	0		JGABMM
O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000023958668	556107004	/nfs/dbraw/zinc/10/70/04/556107004.db2.gz	NKAJRHLAUOATRG-UHFFFAOYSA-N	-1	1	465.575	3.250	40	0		JGABMM
O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1Cc1ccc(F)cc1	ZINC000072321395	560077679	/nfs/dbraw/zinc/07/76/79/560077679.db2.gz	DXGYGDIYBHEABQ-ISKFKSNPSA-N	-1	1	470.522	3.088	40	0	biogenic,in-vitro	JGABMM
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc1	ZINC000040400413	569827488	/nfs/dbraw/zinc/82/74/88/569827488.db2.gz	OSENILTYTLCDMP-KRWDZBQOSA-N	-1	1	461.478	3.063	40	0		JGABMM
COCC(=O)CN1C(=O)S/C(=C/c2cc(OC)c([O-])c(Br)c2Br)C1=O	ZINC000111504771	569861012	/nfs/dbraw/zinc/86/10/12/569861012.db2.gz	VPDARQGUMHSCGT-ONNFQVAWSA-N	-1	1	495.145	3.178	40	0		JGABMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2	ZINC000139091704	569867049	/nfs/dbraw/zinc/86/70/49/569867049.db2.gz	AUNLFTBPRJSQKQ-BXUZGUMPSA-N	-1	1	465.432	3.112	40	0		JGABMM
C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)C(=O)N1CCOCC1	ZINC000408598155	569967964	/nfs/dbraw/zinc/96/79/64/569967964.db2.gz	XMCJNHHIJQZWNL-CYBMUJFWSA-N	-1	1	459.351	3.420	40	0		JGABMM
COC(=O)CS(=O)(=O)[N-]c1ccc([C@H]2CC(=O)c3cc(OC)c(OC)cc3-n3cccc32)cc1	ZINC000225383136	569994295	/nfs/dbraw/zinc/99/42/95/569994295.db2.gz	VUCOWIMTSQFMSB-QGZVFWFLSA-N	-1	1	484.530	3.128	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NC(C)=O	ZINC000225422141	569996071	/nfs/dbraw/zinc/99/60/71/569996071.db2.gz	DKWUBYCSLMWILC-UHFFFAOYSA-N	-1	1	483.637	3.342	40	0		JGABMM
CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1	ZINC000225533237	570003272	/nfs/dbraw/zinc/00/32/72/570003272.db2.gz	HGGLPGBUWBDIGH-UHFFFAOYSA-N	-1	1	460.508	3.106	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3)c2)s1	ZINC000225619261	570010203	/nfs/dbraw/zinc/01/02/03/570010203.db2.gz	CACMVZDFZQMION-UHFFFAOYSA-N	-1	1	478.577	3.165	40	0		JGABMM
CCn1c2ccc(S(=O)(=O)[N-]c3ccc(I)cc3)cc2sc1=O	ZINC000225687435	570014743	/nfs/dbraw/zinc/01/47/43/570014743.db2.gz	FWFQMGMLZUEPEG-UHFFFAOYSA-N	-1	1	460.318	3.488	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1C(=O)N1CCCC1	ZINC000408693362	570016044	/nfs/dbraw/zinc/01/60/44/570016044.db2.gz	PXXNRCZHSJLJMT-UHFFFAOYSA-N	-1	1	486.331	3.337	40	0		JGABMM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1	ZINC000225709449	570016442	/nfs/dbraw/zinc/01/64/42/570016442.db2.gz	WOURAHKAJJJTSO-UHFFFAOYSA-N	-1	1	483.637	3.475	40	0		JGABMM
CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000238924312	570047929	/nfs/dbraw/zinc/04/79/29/570047929.db2.gz	RXIOQRJGJTYZPF-HDKGRILISA-N	-1	1	618.975	3.281	40	0		JGABMM
COc1ccc(OC)c(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1	ZINC000409300012	570196392	/nfs/dbraw/zinc/19/63/92/570196392.db2.gz	WPHBRBVMCDCUTC-SZPZYZBQSA-N	-1	1	475.453	3.028	40	0		JGABMM
C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)C(=O)N1CCOCC1	ZINC000408591668	570209331	/nfs/dbraw/zinc/20/93/31/570209331.db2.gz	IZLXCHDRUNYKQC-CYBMUJFWSA-N	-1	1	459.351	3.420	40	0		JGABMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)c1	ZINC000019856938	555518330	/nfs/dbraw/zinc/51/83/30/555518330.db2.gz	VNERXFRSXYEARX-UHFFFAOYSA-N	-1	1	473.576	3.444	40	0		JGABMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1	ZINC000019856997	555518650	/nfs/dbraw/zinc/51/86/50/555518650.db2.gz	QALZMBYXEYVUAT-UHFFFAOYSA-N	-1	1	473.576	3.444	40	0		JGABMM
COc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2OC)cc1	ZINC000033385230	569625542	/nfs/dbraw/zinc/62/55/42/569625542.db2.gz	JKEHRJPEZQOYQT-UHFFFAOYSA-N	-1	1	475.910	3.129	40	0		JGABMM
COc1ccc(NC(=O)COc2c(Cl)cc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2OC)cc1	ZINC000033385230	569625543	/nfs/dbraw/zinc/62/55/43/569625543.db2.gz	JKEHRJPEZQOYQT-UHFFFAOYSA-N	-1	1	475.910	3.129	40	0		JGABMM
COc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)[N-]C(=S)NC3=O)cc2OC)cc1	ZINC000033385230	569625544	/nfs/dbraw/zinc/62/55/44/569625544.db2.gz	JKEHRJPEZQOYQT-UHFFFAOYSA-N	-1	1	475.910	3.129	40	0		JGABMM
COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\C(=O)[N-]C(=O)NC2=O)cc1	ZINC000033643444	569629424	/nfs/dbraw/zinc/62/94/24/569629424.db2.gz	PNHTVYNQBJYHNW-UHFFFAOYSA-N	-1	1	474.267	3.065	40	0		JGABMM
COc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2/C(=O)[N-]C(=O)NC2=O)cc1	ZINC000033643444	569629425	/nfs/dbraw/zinc/62/94/25/569629425.db2.gz	PNHTVYNQBJYHNW-UHFFFAOYSA-N	-1	1	474.267	3.065	40	0		JGABMM
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc1	ZINC000040400411	569827630	/nfs/dbraw/zinc/82/76/30/569827630.db2.gz	OSENILTYTLCDMP-QGZVFWFLSA-N	-1	1	461.478	3.063	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)s1	ZINC000224670717	569953078	/nfs/dbraw/zinc/95/30/78/569953078.db2.gz	JYEHOUXWZHLPPQ-UHFFFAOYSA-N	-1	1	492.604	3.473	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1	ZINC000408601392	569969045	/nfs/dbraw/zinc/96/90/45/569969045.db2.gz	GKULVMFHDJGTON-UHFFFAOYSA-N	-1	1	481.574	3.224	40	0		JGABMM
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)cc1	ZINC000408602831	569969705	/nfs/dbraw/zinc/96/97/05/569969705.db2.gz	JGXDIJSWXCOQCZ-UHFFFAOYSA-N	-1	1	456.520	3.200	40	0		JGABMM
Cc1cc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)ccc1NC(=O)c1ccc(Cl)cc1	ZINC000408604400	569970365	/nfs/dbraw/zinc/97/03/65/569970365.db2.gz	IMCHMIOVHVURMA-UHFFFAOYSA-N	-1	1	479.967	3.349	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)cc1I	ZINC000225037653	569970920	/nfs/dbraw/zinc/97/09/20/569970920.db2.gz	XYXGQUHDTJZYHF-UHFFFAOYSA-N	-1	1	476.317	3.014	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCC1	ZINC000225050044	569971805	/nfs/dbraw/zinc/97/18/05/569971805.db2.gz	CUYFVPIWZTWGRJ-UHFFFAOYSA-N	-1	1	463.606	3.359	40	0		JGABMM
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)cc1	ZINC000408609528	569972105	/nfs/dbraw/zinc/97/21/05/569972105.db2.gz	TXOABYNLJSMIJY-UHFFFAOYSA-N	-1	1	470.547	3.242	40	0		JGABMM
C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1)C(=O)N1CCOCC1	ZINC000408612810	569973214	/nfs/dbraw/zinc/97/32/14/569973214.db2.gz	YXVUYKFXXWVODN-CQSZACIVSA-N	-1	1	458.458	3.132	40	0		JGABMM
CCn1c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2sc1=O	ZINC000225094012	569974619	/nfs/dbraw/zinc/97/46/19/569974619.db2.gz	RBBNTQNSFZUTOM-UHFFFAOYSA-N	-1	1	461.565	3.128	40	0		JGABMM
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(N4CCOCC4)o3)C(=O)[O-])n2)c1	ZINC000408631378	569982976	/nfs/dbraw/zinc/98/29/76/569982976.db2.gz	DPCRLONIMXXPDK-ATVHPVEESA-N	-1	1	458.496	3.136	40	0		JGABMM
CC(C)n1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2sc1=O	ZINC000225709509	570016461	/nfs/dbraw/zinc/01/64/61/570016461.db2.gz	AWIVQLHBRIJCCO-UHFFFAOYSA-N	-1	1	481.621	3.229	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc(C(=O)OC)c1	ZINC000225714339	570016864	/nfs/dbraw/zinc/01/68/64/570016864.db2.gz	JKZXKVHGFREQEO-UHFFFAOYSA-N	-1	1	464.521	3.018	40	0		JGABMM
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)S(C)(=O)=O)c1	ZINC000408920575	570076890	/nfs/dbraw/zinc/07/68/90/570076890.db2.gz	IZMZQMFXCVRNFT-UHFFFAOYSA-N	-1	1	473.576	3.201	40	0		JGABMM
CCN1C(=O)/C(=C/c2cc(Br)cc(I)c2[O-])N(C)C1=S	ZINC000409042046	570107773	/nfs/dbraw/zinc/10/77/73/570107773.db2.gz	XEUAECCQNJSVET-YHYXMXQVSA-N	-1	1	467.126	3.179	40	0		JGABMM
O=C(CCNC(=O)c1cncc([O-])c1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1	ZINC000257215127	570112621	/nfs/dbraw/zinc/11/26/21/570112621.db2.gz	COUWXQPOZKRGTK-HXUWFJFHSA-N	-1	1	451.914	3.381	40	0		JGABMM
CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)Cc1ccccc1C(=O)[O-]	ZINC000257310762	570141593	/nfs/dbraw/zinc/14/15/93/570141593.db2.gz	UGLCYHUEZBLMMY-CIOIWQPASA-N	-1	1	492.547	3.264	40	0		JGABMM
O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1	ZINC000257327405	570146795	/nfs/dbraw/zinc/14/67/95/570146795.db2.gz	XBERAHVASNQMRW-INIZCTEOSA-N	-1	1	454.914	3.155	40	0		JGABMM
CCOc1cccc2c(C)nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[n-]3)nc12	ZINC000020798076	195226392	/nfs/dbraw/zinc/22/63/92/195226392.db2.gz	VEIXGBUHHRTXRC-UHFFFAOYSA-N	-1	1	487.549	3.432	40	0		JGABMM
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000021577332	195315750	/nfs/dbraw/zinc/31/57/50/195315750.db2.gz	NJSOLKYHPWMPQF-UHFFFAOYSA-N	-1	1	479.558	3.236	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1N1CCCC1=O	ZINC000020460077	525082364	/nfs/dbraw/zinc/08/23/64/525082364.db2.gz	CGVSSILSQAUNKP-UHFFFAOYSA-N	-1	1	472.304	3.227	40	0		JGABMM
COc1cc([C@@H]2Oc3ccc([C@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc3O[C@H]2CO)ccc1O	ZINC000000897618	553832686	/nfs/dbraw/zinc/83/26/86/553832686.db2.gz	CRPGUMMYQABYES-VPHKFGTKSA-N	-1	1	466.442	3.392	40	0	endogenous,in-man	JGABMM
COc1cc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)cc(OC)c1O	ZINC000013567419	555504985	/nfs/dbraw/zinc/50/49/85/555504985.db2.gz	FNGZLTMVYCGNHI-ZDUSSCGKSA-N	-1	1	457.483	3.398	40	0		JGABMM
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)c1	ZINC000010361647	555696727	/nfs/dbraw/zinc/69/67/27/555696727.db2.gz	DGDOLQXGBUWCGF-UHFFFAOYSA-N	-1	1	468.487	3.313	40	0		JGABMM
CC[C@]1(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)CCC(=O)NC1=O	ZINC000016611464	556148046	/nfs/dbraw/zinc/14/80/46/556148046.db2.gz	AUNUCZKHIYCKAH-LJQANCHMSA-N	-1	1	451.342	3.334	40	0		JGABMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1OCC	ZINC000017319675	556258571	/nfs/dbraw/zinc/25/85/71/556258571.db2.gz	HEYXDFFXPNQOLC-UHFFFAOYSA-N	-1	1	456.586	3.315	40	0		JGABMM
Cc1ccnc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(F)cccc3Cl)cc2)n1	ZINC000030867995	556383826	/nfs/dbraw/zinc/38/38/26/556383826.db2.gz	GAFWQJARXCQTMG-UHFFFAOYSA-N	-1	1	470.935	3.320	40	0		JGABMM
C=CCc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000033397843	569625820	/nfs/dbraw/zinc/62/58/20/569625820.db2.gz	HXFQHTLWQLKJJT-LICLKQGHSA-N	-1	1	454.435	3.373	40	0		JGABMM
O=C(COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br)Nc1ccc(F)cc1	ZINC000033777981	569634412	/nfs/dbraw/zinc/63/44/12/569634412.db2.gz	BNXSHSCWLOMBNO-UHFFFAOYSA-N	-1	1	462.231	3.195	40	0		JGABMM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br)Nc1ccc(F)cc1	ZINC000033777981	569634413	/nfs/dbraw/zinc/63/44/13/569634413.db2.gz	BNXSHSCWLOMBNO-UHFFFAOYSA-N	-1	1	462.231	3.195	40	0		JGABMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2	ZINC000040389077	569824878	/nfs/dbraw/zinc/82/48/78/569824878.db2.gz	AUNLFTBPRJSQKQ-RISCZKNCSA-N	-1	1	465.432	3.112	40	0		JGABMM
O=C(C1CC1)N1CCc2cc(S(=O)(=O)[N-]c3ccc(I)cc3)ccc21	ZINC000222854130	569892812	/nfs/dbraw/zinc/89/28/12/569892812.db2.gz	DYRKWQKVGQYMQX-UHFFFAOYSA-N	-1	1	468.316	3.391	40	0		JGABMM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1	ZINC000222919054	569894392	/nfs/dbraw/zinc/89/43/92/569894392.db2.gz	ORSGJCYJFPUXAE-UHFFFAOYSA-N	-1	1	471.626	3.198	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)s1	ZINC000224553748	569948208	/nfs/dbraw/zinc/94/82/08/569948208.db2.gz	RBWOBUFBWRRRCP-UHFFFAOYSA-N	-1	1	478.577	3.165	40	0		JGABMM
C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1)C(=O)N1CCOCC1	ZINC000408612807	569973211	/nfs/dbraw/zinc/97/32/11/569973211.db2.gz	YXVUYKFXXWVODN-AWEZNQCLSA-N	-1	1	458.458	3.132	40	0		JGABMM
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1[N-]S(C)(=O)=O	ZINC000225476245	569998514	/nfs/dbraw/zinc/99/85/14/569998514.db2.gz	GMOIDBWCOOEKAM-RTWAWAEBSA-N	-1	1	471.608	3.286	40	0		JGABMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)c1	ZINC000408924300	570078152	/nfs/dbraw/zinc/07/81/52/570078152.db2.gz	GINPCFVKXZXWOC-UHFFFAOYSA-N	-1	1	473.576	3.201	40	0		JGABMM
CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CC[N@@H+](CC(=O)N(CC(=O)[O-])c4ccccc4)C[C@H]3C[C@@H]21	ZINC000257246977	570122168	/nfs/dbraw/zinc/12/21/68/570122168.db2.gz	IWUIVQNLZXJJFX-ODMMOJHCSA-N	-1	1	480.561	3.449	40	0		JGABMM
CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(CC(=O)N(CC(=O)[O-])c4ccccc4)C[C@H]3C[C@@H]21	ZINC000257246977	570122170	/nfs/dbraw/zinc/12/21/70/570122170.db2.gz	IWUIVQNLZXJJFX-ODMMOJHCSA-N	-1	1	480.561	3.449	40	0		JGABMM
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(Cl)c1Cl	ZINC000022531629	525083358	/nfs/dbraw/zinc/08/33/58/525083358.db2.gz	FIBSXLGDIHRZLX-UHFFFAOYSA-N	-1	1	489.362	3.394	40	0		JGABMM
Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1N1CCCC1=O	ZINC000020487728	525419849	/nfs/dbraw/zinc/41/98/49/525419849.db2.gz	GEVNWKXAPDJNKE-UHFFFAOYSA-N	-1	1	477.608	3.097	40	0		JGABMM
O=C([O-])COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1	ZINC000020479455	527619768	/nfs/dbraw/zinc/61/97/68/527619768.db2.gz	LJPHILJUFXPTNI-XPWALMASSA-N	-1	1	462.433	3.340	40	0		JGABMM
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NC3CCCCC3)cc1)C(=O)C2	ZINC000000937637	553874923	/nfs/dbraw/zinc/87/49/23/553874923.db2.gz	OIYYHFBPPCMTJI-OPAMFIHVSA-N	-1	1	468.641	3.435	40	0		JGABMM
Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000013678863	555570141	/nfs/dbraw/zinc/57/01/41/555570141.db2.gz	MPZGYWPDHLLMLO-UHFFFAOYSA-N	-1	1	493.585	3.483	40	0		JGABMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)c1	ZINC000010315070	555681698	/nfs/dbraw/zinc/68/16/98/555681698.db2.gz	KGQWBTZMVTYMMF-UHFFFAOYSA-N	-1	1	459.549	3.420	40	0		JGABMM
COCCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000010334556	555689736	/nfs/dbraw/zinc/68/97/36/555689736.db2.gz	WIUNXTYXNNGXMC-UHFFFAOYSA-N	-1	1	453.520	3.116	40	0		JGABMM
C[C@@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)c1ccc(S(C)(=O)=O)cc1	ZINC000010969611	555750440	/nfs/dbraw/zinc/75/04/40/555750440.db2.gz	XJPQBEIJSRLYFN-MRXNPFEDSA-N	-1	1	458.561	3.382	40	0		JGABMM
O=C([O-])c1ccc(CN2Cc3[nH]cnc3C[C@H]2C(=O)NCc2ccc(C(F)(F)F)cc2)cc1	ZINC000015676361	555937337	/nfs/dbraw/zinc/93/73/37/555937337.db2.gz	LUOMQTKPAQCDMD-FQEVSTJZSA-N	-1	1	458.440	3.370	40	0	biogenic,in-vitro	JGABMM
CN(C)c1cccc2c1cccc2S(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000019418673	556347809	/nfs/dbraw/zinc/34/78/09/556347809.db2.gz	MXWZSOLQXQXGAJ-UHFFFAOYSA-N	-1	1	483.575	3.297	40	0		JGABMM
COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F	ZINC000033552605	569627769	/nfs/dbraw/zinc/62/77/69/569627769.db2.gz	QOHBCRDXGBJXEJ-UHFFFAOYSA-N	-1	1	463.874	3.260	40	0		JGABMM
COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F	ZINC000033552605	569627770	/nfs/dbraw/zinc/62/77/70/569627770.db2.gz	QOHBCRDXGBJXEJ-UHFFFAOYSA-N	-1	1	463.874	3.260	40	0		JGABMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F	ZINC000033552605	569627771	/nfs/dbraw/zinc/62/77/71/569627771.db2.gz	QOHBCRDXGBJXEJ-UHFFFAOYSA-N	-1	1	463.874	3.260	40	0		JGABMM
C=C(OCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000040389025	569824684	/nfs/dbraw/zinc/82/46/84/569824684.db2.gz	YYTSMKUZDQXSLX-KSSFIOAISA-N	-1	1	451.527	3.220	40	0		JGABMM
O=C(NCc1ccccc1)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21	ZINC000040400247	569827357	/nfs/dbraw/zinc/82/73/57/569827357.db2.gz	LHQGUJPSBFMYOK-OAHLLOKOSA-N	-1	1	457.412	3.275	40	0		JGABMM
O=C(NCCc1ccccc1)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21	ZINC000040400253	569827376	/nfs/dbraw/zinc/82/73/76/569827376.db2.gz	YODWFIJJIGAZHP-INIZCTEOSA-N	-1	1	471.439	3.317	40	0		JGABMM
Cn1c2ccccc2c([O-])c(C(=O)C[C@@H](NCc2ccncc2)c2ccc3c(c2)OCO3)c1=O	ZINC000104827538	569846568	/nfs/dbraw/zinc/84/65/68/569846568.db2.gz	MEPGXLZFYGYCTQ-LJQANCHMSA-N	-1	1	457.486	3.472	40	0		JGABMM
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000223053445	569897834	/nfs/dbraw/zinc/89/78/34/569897834.db2.gz	RHCVXDVIOGELJK-QAPCUYQASA-N	-1	1	481.553	3.028	40	0		JGABMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(SC)c(NC(C)=O)c3)n2)cc1	ZINC000223308356	569906817	/nfs/dbraw/zinc/90/68/17/569906817.db2.gz	IWQLEFLNGSBABX-UHFFFAOYSA-N	-1	1	462.553	3.294	40	0		JGABMM
C[C@H](Oc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)C(=O)N1CCOCC1	ZINC000408598156	569967929	/nfs/dbraw/zinc/96/79/29/569967929.db2.gz	XMCJNHHIJQZWNL-ZDUSSCGKSA-N	-1	1	459.351	3.420	40	0		JGABMM
COc1cc(C(=O)N2CCN([C@@H](CCC(=O)[O-])c3ccc(C)cc3)CC2)cc(OC)c1OC	ZINC000408606658	569971357	/nfs/dbraw/zinc/97/13/57/569971357.db2.gz	JPHDLSRJUXKUAJ-FQEVSTJZSA-N	-1	1	456.539	3.385	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)c1	ZINC000408610673	569972547	/nfs/dbraw/zinc/97/25/47/569972547.db2.gz	VFNROQZHAHULOM-UHFFFAOYSA-N	-1	1	452.532	3.460	40	0		JGABMM
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1[N-]S(C)(=O)=O	ZINC000225493829	569999711	/nfs/dbraw/zinc/99/97/11/569999711.db2.gz	HVIVSBTXONDPTJ-UXHICEINSA-N	-1	1	457.581	3.275	40	0		JGABMM
CCOc1cc(/C=C2\NC(=S)[N-]C2=O)ccc1OC(=O)c1ccccc1I	ZINC000408725259	570027978	/nfs/dbraw/zinc/02/79/78/570027978.db2.gz	KFXDXRJRQZIRLX-ZROIWOOFSA-N	-1	1	494.310	3.254	40	0		JGABMM
CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000238924313	570048043	/nfs/dbraw/zinc/04/80/43/570048043.db2.gz	RXIOQRJGJTYZPF-OANXNEKNSA-N	-1	1	618.975	3.281	40	0		JGABMM
CCN1C(=O)/C(=C/c2cc(OC)c([O-])c(Br)c2Br)N(C)C1=S	ZINC000409031844	570105910	/nfs/dbraw/zinc/10/59/10/570105910.db2.gz	AZXYRAQFCCSYCV-YVMONPNESA-N	-1	1	450.152	3.346	40	0		JGABMM
COc1cccc(Nc2ncccc2C(=O)N2CCC[C@@H](Cc3n[n-]cc3S(C)(=O)=O)C2)c1	ZINC000257342599	570151156	/nfs/dbraw/zinc/15/11/56/570151156.db2.gz	ZPKKZNMWSLVBFZ-INIZCTEOSA-N	-1	1	469.567	3.055	40	0		JGABMM
COc1cccc(Nc2ncccc2C(=O)N2CCC[C@@H](Cc3[n-]ncc3S(C)(=O)=O)C2)c1	ZINC000257342599	570151157	/nfs/dbraw/zinc/15/11/57/570151157.db2.gz	ZPKKZNMWSLVBFZ-INIZCTEOSA-N	-1	1	469.567	3.055	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc(C(=O)OC)c1	ZINC000408583532	570207323	/nfs/dbraw/zinc/20/73/23/570207323.db2.gz	ICHFMKRKHPRXDZ-UHFFFAOYSA-N	-1	1	475.523	3.078	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)cc(C(=O)OC)c1	ZINC000408584296	570207508	/nfs/dbraw/zinc/20/75/08/570207508.db2.gz	NWSOASCLCINHAS-UHFFFAOYSA-N	-1	1	489.550	3.469	40	0		JGABMM
COC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2Cl)CC1	ZINC000020456973	522913870	/nfs/dbraw/zinc/91/38/70/522913870.db2.gz	CLKZOTXMLKMPKQ-UHFFFAOYSA-N	-1	1	450.944	3.474	40	0		JGABMM
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1Br	ZINC000022528628	525083746	/nfs/dbraw/zinc/08/37/46/525083746.db2.gz	OJBNFNZLHYVVJZ-UHFFFAOYSA-N	-1	1	498.380	3.454	40	0		JGABMM
Cc1ccc(C(=O)N[C@H](c2nnc(-c3cc(-c4ccc(C)cc4O)[nH]n3)o2)[P@](=O)([O-])O)cc1	ZINC000041154263	526211226	/nfs/dbraw/zinc/21/12/26/526211226.db2.gz	JYDVGPMRSVIVOR-NRFANRHFSA-N	-1	1	469.394	3.055	40	0		JGABMM
COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OC	ZINC000013427388	555400303	/nfs/dbraw/zinc/40/03/03/555400303.db2.gz	NEZAIKZIIBUTTL-FCEWJHQRSA-N	-1	1	458.820	3.461	40	0		JGABMM
CCOC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)ccc1Cl	ZINC000020036504	555610853	/nfs/dbraw/zinc/61/08/53/555610853.db2.gz	KOOIQOKMWQMJPN-UHFFFAOYSA-N	-1	1	452.916	3.453	40	0		JGABMM
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1NS(C)(=O)=O	ZINC000010369013	555699132	/nfs/dbraw/zinc/69/91/32/555699132.db2.gz	GPSDXIJVRGDBJK-UHFFFAOYSA-N	-1	1	459.549	3.420	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1C(=O)N1CCOCC1	ZINC000026117016	556246677	/nfs/dbraw/zinc/24/66/77/556246677.db2.gz	ARLMGNBFSLFCPM-UHFFFAOYSA-N	-1	1	471.398	3.444	40	0		JGABMM
COc1cccc(S(=O)(=O)[N-]c2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)c1	ZINC000059489664	569605788	/nfs/dbraw/zinc/60/57/88/569605788.db2.gz	XJXPGTUBKUPANF-INIZCTEOSA-N	-1	1	493.632	3.493	40	0		JGABMM
CCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000033720008	569631895	/nfs/dbraw/zinc/63/18/95/569631895.db2.gz	ZHHJNFYOOMVVSU-AWNIVKPZSA-N	-1	1	493.266	3.407	40	0		JGABMM
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388799	569824639	/nfs/dbraw/zinc/82/46/39/569824639.db2.gz	RHCVXDVIOGELJK-MAUKXSAKSA-N	-1	1	481.553	3.028	40	0		JGABMM
O=C(NCc1ccccc1)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21	ZINC000040400249	569827438	/nfs/dbraw/zinc/82/74/38/569827438.db2.gz	LHQGUJPSBFMYOK-HNNXBMFYSA-N	-1	1	457.412	3.275	40	0		JGABMM
Cn1c2ccccc2c([O-])c(C(=O)C[C@H](NCc2ccncc2)c2ccc3c(c2)OCO3)c1=O	ZINC000104827535	569846592	/nfs/dbraw/zinc/84/65/92/569846592.db2.gz	MEPGXLZFYGYCTQ-IBGZPJMESA-N	-1	1	457.486	3.472	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1cccc(Cl)c1	ZINC000107738533	569857226	/nfs/dbraw/zinc/85/72/26/569857226.db2.gz	AJLIAUQMBHUMPP-UHFFFAOYSA-N	-1	1	495.966	3.049	40	0		JGABMM
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c([O-])c(Cl)c3Br)C2=O)o1	ZINC000110157787	569860723	/nfs/dbraw/zinc/86/07/23/569860723.db2.gz	GIQAFSWACZGYDF-YHYXMXQVSA-N	-1	1	485.674	3.289	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2C)s1	ZINC000223467257	569912283	/nfs/dbraw/zinc/91/22/83/569912283.db2.gz	CPFROOWVIJFYAQ-UHFFFAOYSA-N	-1	1	478.577	3.165	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)s1	ZINC000223897801	569926559	/nfs/dbraw/zinc/92/65/59/569926559.db2.gz	LEUOHDULCOYFOJ-UHFFFAOYSA-N	-1	1	492.604	3.473	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCCC1	ZINC000225039254	569971077	/nfs/dbraw/zinc/97/10/77/569971077.db2.gz	FASCUYJAHAMDNU-UHFFFAOYSA-N	-1	1	461.565	3.036	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCCCC1	ZINC000225039341	569971181	/nfs/dbraw/zinc/97/11/81/569971181.db2.gz	LQIUEICMDLWGJX-UHFFFAOYSA-N	-1	1	475.592	3.426	40	0		JGABMM
CCn1c2ccc([N-]S(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)cc2sc1=O	ZINC000225105098	569975341	/nfs/dbraw/zinc/97/53/41/569975341.db2.gz	RMYBJLNSMGLABM-UHFFFAOYSA-N	-1	1	493.632	3.078	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1Cl)NC[C@H]1CCCO1	ZINC000408636267	569986532	/nfs/dbraw/zinc/98/65/32/569986532.db2.gz	NAEOZPXABJRIPX-OAHLLOKOSA-N	-1	1	459.351	3.468	40	0		JGABMM
CC[C@H]1CCCC[N@H+]1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	ZINC000225443797	569997107	/nfs/dbraw/zinc/99/71/07/569997107.db2.gz	WQTPSAJMPKTUFJ-AWEZNQCLSA-N	-1	1	472.036	3.377	40	0		JGABMM
CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000225493171	569999595	/nfs/dbraw/zinc/99/95/95/569999595.db2.gz	OAKJOQWVWJLPHO-SFTDATJTSA-N	-1	1	471.608	3.460	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2C)s1	ZINC000225665901	570013446	/nfs/dbraw/zinc/01/34/46/570013446.db2.gz	OTWAQMAWVRUPLZ-UHFFFAOYSA-N	-1	1	492.604	3.473	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Br)c(C)c2)cc1C(=O)N1CCOCC1	ZINC000408693274	570015874	/nfs/dbraw/zinc/01/58/74/570015874.db2.gz	MFYGRSLLHAHJQL-UHFFFAOYSA-N	-1	1	469.357	3.039	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)ccc1Cl	ZINC000408693269	570015949	/nfs/dbraw/zinc/01/59/49/570015949.db2.gz	MCXFPBHJUBQYOE-UHFFFAOYSA-N	-1	1	452.916	3.172	40	0		JGABMM
COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(F)c3)cc2)cc1	ZINC000408693566	570016133	/nfs/dbraw/zinc/01/61/33/570016133.db2.gz	ADIWBCLYXITQIB-UHFFFAOYSA-N	-1	1	466.512	3.445	40	0		JGABMM
COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(OC)c3)cc2)cc1	ZINC000408695917	570018213	/nfs/dbraw/zinc/01/82/13/570018213.db2.gz	UWLACYVYGUWTCN-UHFFFAOYSA-N	-1	1	466.512	3.445	40	0		JGABMM
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc([O-])c(Br)c3)sc2=N1	ZINC000409035644	570106485	/nfs/dbraw/zinc/10/64/85/570106485.db2.gz	JVTYBJMNOZOXCP-JKALPCAWSA-N	-1	1	499.386	3.266	40	0		JGABMM
CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)[O-])c4ccccc4)C[C@H]3C[C@H]21	ZINC000257225067	570115595	/nfs/dbraw/zinc/11/55/95/570115595.db2.gz	FERMPNBEGOMHDR-IZNSETQVSA-N	-1	1	480.561	3.449	40	0		JGABMM
COCCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2[O-])C1=O	ZINC000409132232	570140625	/nfs/dbraw/zinc/14/06/25/570140625.db2.gz	WZGNEKUEADFOKC-YHYXMXQVSA-N	-1	1	484.109	3.442	40	0		JGABMM
O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1	ZINC000257327406	570146786	/nfs/dbraw/zinc/14/67/86/570146786.db2.gz	XBERAHVASNQMRW-MRXNPFEDSA-N	-1	1	454.914	3.155	40	0		JGABMM
Cn1[n-]c(-c2ccc(Cl)cc2)c/c1=N\C(=O)Cn1nnc(-c2ccccc2Br)n1	ZINC000102906677	130384186	/nfs/dbraw/zinc/38/41/86/130384186.db2.gz	CXSAKCVXYJKYEF-OQKWZONESA-N	-1	1	472.734	3.217	40	0		JGABMM
CCOC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)CC1	ZINC000020495399	520948920	/nfs/dbraw/zinc/94/89/20/520948920.db2.gz	LRTOQOCSYJDSKF-UHFFFAOYSA-N	-1	1	451.932	3.055	40	0		JGABMM
CCOC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2Cl)CC1	ZINC000020453863	520949046	/nfs/dbraw/zinc/94/90/46/520949046.db2.gz	NNDFFBGIOBPEBE-UHFFFAOYSA-N	-1	1	465.959	3.364	40	0		JGABMM
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1	ZINC000022511718	522048610	/nfs/dbraw/zinc/04/86/10/522048610.db2.gz	LCTUWHFBYHFXRT-UHFFFAOYSA-N	-1	1	460.533	3.216	40	0		JGABMM
COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)ccc3O[C@@H]2CO)ccc1O	ZINC000006906777	554561818	/nfs/dbraw/zinc/56/18/18/554561818.db2.gz	GCUMQFLUDKFIJH-CYSDGLOUSA-N	-1	1	466.442	3.392	40	0		JGABMM
C[C@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)c1ccc(S(C)(=O)=O)cc1	ZINC000010969610	555750483	/nfs/dbraw/zinc/75/04/83/555750483.db2.gz	XJPQBEIJSRLYFN-INIZCTEOSA-N	-1	1	458.561	3.382	40	0		JGABMM
O=C1COC[C@H]([C@H](O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)N1Cc1ccccc1F	ZINC000067896548	560050333	/nfs/dbraw/zinc/05/03/33/560050333.db2.gz	ARSJHIBOJYKLHH-ISKFKSNPSA-N	-1	1	488.512	3.227	40	0	biogenic,in-vitro	JGABMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1	ZINC000033630653	569629242	/nfs/dbraw/zinc/62/92/42/569629242.db2.gz	BQNGVEGUCCYFDY-UHFFFAOYSA-N	-1	1	473.869	3.355	40	0		JGABMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1	ZINC000033630653	569629243	/nfs/dbraw/zinc/62/92/43/569629243.db2.gz	BQNGVEGUCCYFDY-UHFFFAOYSA-N	-1	1	473.869	3.355	40	0		JGABMM
O=C(COc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1Br)Nc1ccc(F)cc1	ZINC000035080327	569674471	/nfs/dbraw/zinc/67/44/71/569674471.db2.gz	MLGABBKYLRIBRH-UHFFFAOYSA-N	-1	1	478.299	3.360	40	0		JGABMM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1Br)Nc1ccc(F)cc1	ZINC000035080327	569674472	/nfs/dbraw/zinc/67/44/72/569674472.db2.gz	MLGABBKYLRIBRH-UHFFFAOYSA-N	-1	1	478.299	3.360	40	0		JGABMM
O=C(COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br)Nc1ccc(F)cc1	ZINC000035080327	569674473	/nfs/dbraw/zinc/67/44/73/569674473.db2.gz	MLGABBKYLRIBRH-UHFFFAOYSA-N	-1	1	478.299	3.360	40	0		JGABMM
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388801	569824712	/nfs/dbraw/zinc/82/47/12/569824712.db2.gz	RHCVXDVIOGELJK-YJBOKZPZSA-N	-1	1	481.553	3.028	40	0		JGABMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)CC(=O)N2	ZINC000040389079	569824864	/nfs/dbraw/zinc/82/48/64/569824864.db2.gz	AUNLFTBPRJSQKQ-FZMZJTMJSA-N	-1	1	465.432	3.112	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccccc3)c2)s1	ZINC000222565715	569885910	/nfs/dbraw/zinc/88/59/10/569885910.db2.gz	GUKGIIMSEJAUMW-UHFFFAOYSA-N	-1	1	478.577	3.165	40	0		JGABMM
COC(=O)CSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)s1	ZINC000225047118	569971656	/nfs/dbraw/zinc/97/16/56/569971656.db2.gz	OOSHMNVYMBYDFU-UHFFFAOYSA-N	-1	1	478.577	3.165	40	0		JGABMM
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1[N-]S(C)(=O)=O	ZINC000225476282	569998575	/nfs/dbraw/zinc/99/85/75/569998575.db2.gz	GMOIDBWCOOEKAM-LEWJYISDSA-N	-1	1	471.608	3.286	40	0		JGABMM
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1[N-]S(C)(=O)=O	ZINC000225493858	569999678	/nfs/dbraw/zinc/99/96/78/569999678.db2.gz	HVIVSBTXONDPTJ-VQTJNVASSA-N	-1	1	457.581	3.275	40	0		JGABMM
COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc([O-])cc2O3)cc1Br	ZINC000225819913	570023408	/nfs/dbraw/zinc/02/34/08/570023408.db2.gz	AUDOXCUQNTXRBV-UHFFFAOYSA-N	-1	1	482.352	3.352	40	0		JGABMM
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc([O-])c(Br)c3)sc2=N1	ZINC000409035645	570106452	/nfs/dbraw/zinc/10/64/52/570106452.db2.gz	JVTYBJMNOZOXCP-SQWSFHKJSA-N	-1	1	499.386	3.266	40	0		JGABMM
CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(CC(=O)N(CC(=O)[O-])c4ccccc4)C[C@@H]3C[C@@H]21	ZINC000257225066	570115535	/nfs/dbraw/zinc/11/55/35/570115535.db2.gz	FERMPNBEGOMHDR-ADYBXSNGSA-N	-1	1	480.561	3.449	40	0		JGABMM
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O	ZINC000409085523	570123090	/nfs/dbraw/zinc/12/30/90/570123090.db2.gz	DCTYAYOQWCJFLJ-ONUAPLEPSA-N	-1	1	467.668	3.248	40	0		JGABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)c1ccc(C(=O)[O-])cc1	ZINC000257271536	570130026	/nfs/dbraw/zinc/13/00/26/570130026.db2.gz	MYSGFKBSZXEBPM-VGCGRUFVSA-N	-1	1	496.510	3.474	40	0		JGABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)CC(C)(C)CC(=O)[O-]	ZINC000257309457	570141234	/nfs/dbraw/zinc/14/12/34/570141234.db2.gz	UBAKVBOHNJNBPU-ZLSIYFNSSA-N	-1	1	490.547	3.353	40	0		JGABMM
O=C([O-])CCCC(=O)N[C@@H]1C[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1	ZINC000257319973	570144402	/nfs/dbraw/zinc/14/44/02/570144402.db2.gz	VUUTYSBDNSTNKY-ZLSIYFNSSA-N	-1	1	472.969	3.019	40	0		JGABMM
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)c(Cl)c1[O-]	ZINC000408550524	570194975	/nfs/dbraw/zinc/19/49/75/570194975.db2.gz	HQARNGQOFZIWLR-YRNVUSSQSA-N	-1	1	475.748	3.475	40	0		JGABMM
C=C(OCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610103	518655116	/nfs/dbraw/zinc/65/51/16/518655116.db2.gz	GVYICGBQTWZJBA-SFHVURJKSA-N	-1	1	451.527	3.078	40	0		JGABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1Cl	ZINC000020459463	521521258	/nfs/dbraw/zinc/52/12/58/521521258.db2.gz	IJQDDDOGZOPHBL-UHFFFAOYSA-N	-1	1	452.916	3.453	40	0		JGABMM
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NC3CCCCC3)cc1)C(=O)C2	ZINC000000937638	553874940	/nfs/dbraw/zinc/87/49/40/553874940.db2.gz	OIYYHFBPPCMTJI-AOMKIAJQSA-N	-1	1	468.641	3.435	40	0		JGABMM
COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)ccc3O[C@@H]2CO)ccc1O	ZINC000006906743	554561800	/nfs/dbraw/zinc/56/18/00/554561800.db2.gz	GCUMQFLUDKFIJH-DNVKUUNQSA-N	-1	1	466.442	3.392	40	0		JGABMM
COc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OC	ZINC000013427391	555400355	/nfs/dbraw/zinc/40/03/55/555400355.db2.gz	NEZAIKZIIBUTTL-FRQCXROJSA-N	-1	1	458.820	3.461	40	0		JGABMM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(I)c2)c1	ZINC000013670333	555561089	/nfs/dbraw/zinc/56/10/89/555561089.db2.gz	UNYFWTADQXOFDH-UHFFFAOYSA-N	-1	1	461.277	3.277	40	0		JGABMM
Cc1noc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)c1C	ZINC000013948303	555658838	/nfs/dbraw/zinc/65/88/38/555658838.db2.gz	NQQLRMIZQMETKT-UHFFFAOYSA-N	-1	1	458.521	3.441	40	0		JGABMM
CCOC(=O)c1ccc(NC(=O)Nc2nnc(NC(=O)Nc3ccc(C(=O)OCC)cc3)[n-]2)cc1	ZINC000017108498	556217269	/nfs/dbraw/zinc/21/72/69/556217269.db2.gz	WPGQOTRECFBSJW-UHFFFAOYSA-N	-1	1	481.469	3.446	40	0		JGABMM
CCOC(=O)c1ccc(NC(=O)Nc2n[n-]c(NC(=O)Nc3ccc(C(=O)OCC)cc3)n2)cc1	ZINC000017108498	556217272	/nfs/dbraw/zinc/21/72/72/556217272.db2.gz	WPGQOTRECFBSJW-UHFFFAOYSA-N	-1	1	481.469	3.446	40	0		JGABMM
COC(=O)C(=C([O-])C(=O)Nc1ccc(Br)cc1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008653478	562948561	/nfs/dbraw/zinc/94/85/61/562948561.db2.gz	AVPUTFDJZWJUFA-AWEZNQCLSA-N	-1	1	478.686	3.216	40	0		JGABMM
O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccccc3)cc2s1)NC[C@@H]1CCCO1	ZINC000059489660	569605740	/nfs/dbraw/zinc/60/57/40/569605740.db2.gz	MQSQFOXKRLBSAP-HNNXBMFYSA-N	-1	1	463.606	3.484	40	0		JGABMM
COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000033381780	569625412	/nfs/dbraw/zinc/62/54/12/569625412.db2.gz	CTYXBAUKPALCFD-LFYBBSHMSA-N	-1	1	479.239	3.016	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1	ZINC000408611319	569972729	/nfs/dbraw/zinc/97/27/29/569972729.db2.gz	WPTJINKGNQQFEY-UHFFFAOYSA-N	-1	1	470.503	3.285	40	0		JGABMM
CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(I)cc3)ccc21	ZINC000225162564	569979413	/nfs/dbraw/zinc/97/94/13/569979413.db2.gz	ACRNCWGFXLQTFP-UHFFFAOYSA-N	-1	1	456.305	3.391	40	0		JGABMM
COC(=O)CS(=O)(=O)[N-]c1ccc([C@@H]2CC(=O)c3cc(OC)c(OC)cc3-n3cccc32)cc1	ZINC000225383103	569994248	/nfs/dbraw/zinc/99/42/48/569994248.db2.gz	VUCOWIMTSQFMSB-KRWDZBQOSA-N	-1	1	484.530	3.128	40	0		JGABMM
CC[C@@H]1CCCC[N@H+]1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	ZINC000225443758	569997052	/nfs/dbraw/zinc/99/70/52/569997052.db2.gz	WQTPSAJMPKTUFJ-CQSZACIVSA-N	-1	1	472.036	3.377	40	0		JGABMM
CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2sc1=O	ZINC000225723987	570017893	/nfs/dbraw/zinc/01/78/93/570017893.db2.gz	FVRZRBOBBZFGFX-UHFFFAOYSA-N	-1	1	495.648	3.448	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1OC	ZINC000408712929	570025390	/nfs/dbraw/zinc/02/53/90/570025390.db2.gz	BSNVQARJXJOUMY-UHFFFAOYSA-N	-1	1	462.549	3.192	40	0		JGABMM
CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000238924314	570048007	/nfs/dbraw/zinc/04/80/07/570048007.db2.gz	RXIOQRJGJTYZPF-OLTNKLSWSA-N	-1	1	618.975	3.281	40	0		JGABMM
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(F)cc1	ZINC000408924265	570078144	/nfs/dbraw/zinc/07/81/44/570078144.db2.gz	FLCGYPGFWHDOHH-UHFFFAOYSA-N	-1	1	477.539	3.031	40	0		JGABMM
O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1	ZINC000257275619	570131294	/nfs/dbraw/zinc/13/12/94/570131294.db2.gz	NQDJWAXCHOFPAS-INIZCTEOSA-N	-1	1	454.914	3.155	40	0		JGABMM
CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)[O-])c4ccccc4)[C@H]3C[C@H]21	ZINC000257316297	570143410	/nfs/dbraw/zinc/14/34/10/570143410.db2.gz	VEZDOYGETRJOCG-GFMPLVLUSA-N	-1	1	450.535	3.496	40	0		JGABMM
O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1	ZINC000257329909	570147505	/nfs/dbraw/zinc/14/75/05/570147505.db2.gz	XLZIQGVIBQHKES-INIZCTEOSA-N	-1	1	454.914	3.155	40	0		JGABMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1	ZINC000409169724	570154552	/nfs/dbraw/zinc/15/45/52/570154552.db2.gz	YRTDGHINMVZHKU-UHFFFAOYSA-N	-1	1	473.576	3.444	40	0		JGABMM
CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)CC1	ZINC000408548735	570194307	/nfs/dbraw/zinc/19/43/07/570194307.db2.gz	UFTFHCAFGPYMQQ-UHFFFAOYSA-N	-1	1	459.568	3.327	40	0		JGABMM
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1Cl	ZINC000021010345	195266359	/nfs/dbraw/zinc/26/63/59/195266359.db2.gz	MRUMUROYSAFZTD-LBPRGKRZSA-N	-1	1	471.910	3.333	40	0		JGABMM
CCOC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)ccc1Cl	ZINC000020456815	521444293	/nfs/dbraw/zinc/44/42/93/521444293.db2.gz	IPNGLMWOQQENPN-UHFFFAOYSA-N	-1	1	454.932	3.464	40	0		JGABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)c2)cc1	ZINC000013682401	555575805	/nfs/dbraw/zinc/57/58/05/555575805.db2.gz	GFSRIMLYRDYLKT-UHFFFAOYSA-N	-1	1	450.520	3.239	40	0		JGABMM
Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000010314224	555679608	/nfs/dbraw/zinc/67/96/08/555679608.db2.gz	XBANYNPRPLBHAE-UHFFFAOYSA-N	-1	1	459.549	3.420	40	0		JGABMM
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1	ZINC000010314758	555680817	/nfs/dbraw/zinc/68/08/17/555680817.db2.gz	DLJRYQNBYRISSU-UHFFFAOYSA-N	-1	1	473.576	3.444	40	0		JGABMM
COCCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(C)c1	ZINC000010361954	555697133	/nfs/dbraw/zinc/69/71/33/555697133.db2.gz	WISBFJFHYFPXKQ-UHFFFAOYSA-N	-1	1	467.547	3.424	40	0		JGABMM
COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1	ZINC000014155672	555714383	/nfs/dbraw/zinc/71/43/83/555714383.db2.gz	VAZINLXHRFJSIL-UHFFFAOYSA-N	-1	1	489.575	3.428	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(OC(C)C)cc2)cc1C(=O)N1CCOCC1	ZINC000026117816	556247317	/nfs/dbraw/zinc/24/73/17/556247317.db2.gz	RVHIEOGEXVKYRB-UHFFFAOYSA-N	-1	1	450.582	3.469	40	0		JGABMM
C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1	ZINC000031497632	556398247	/nfs/dbraw/zinc/39/82/47/556398247.db2.gz	JHJOWHHLWPYMMG-MRXNPFEDSA-N	-1	1	458.561	3.382	40	0		JGABMM
O=C1COC[C@H]([C@H](O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)N1Cc1ccccc1	ZINC000067896440	560050025	/nfs/dbraw/zinc/05/00/25/560050025.db2.gz	RCCIXGBIVZXXOU-ISKFKSNPSA-N	-1	1	470.522	3.088	40	0	biogenic,in-vitro	JGABMM
COC(=O)C(=C([O-])C(=O)Nc1ccc(Br)cc1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008653479	562948572	/nfs/dbraw/zinc/94/85/72/562948572.db2.gz	AVPUTFDJZWJUFA-CQSZACIVSA-N	-1	1	478.686	3.216	40	0		JGABMM
CCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000035213835	569678315	/nfs/dbraw/zinc/67/83/15/569678315.db2.gz	BIGDAMFBEZZAGL-AWNIVKPZSA-N	-1	1	493.266	3.407	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Br)c(C)c2)cc1N1C(=O)CCC1=O	ZINC000224295211	569939628	/nfs/dbraw/zinc/93/96/28/569939628.db2.gz	GLLWOUHVNLSJHR-UHFFFAOYSA-N	-1	1	453.314	3.220	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc(C(=O)OC)c1	ZINC000224388805	569942994	/nfs/dbraw/zinc/94/29/94/569942994.db2.gz	XHJBAFCKKRBTRS-UHFFFAOYSA-N	-1	1	480.564	3.377	40	0		JGABMM
COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1C	ZINC000224558351	569948409	/nfs/dbraw/zinc/94/84/09/569948409.db2.gz	XJXIKGAJYHFZLF-UHFFFAOYSA-N	-1	1	466.581	3.147	40	0		JGABMM
O=C(Nc1nnc(S(=O)(=O)[N-]CCCN2CCc3ccccc3C2)s1)c1ccccc1Cl	ZINC000224635295	569951711	/nfs/dbraw/zinc/95/17/11/569951711.db2.gz	AWSPVAWTAYEVAR-UHFFFAOYSA-N	-1	1	492.026	3.171	40	0		JGABMM
COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1	ZINC000408597387	569967446	/nfs/dbraw/zinc/96/74/46/569967446.db2.gz	YWYJPBVYOBXPHB-UHFFFAOYSA-N	-1	1	470.503	3.300	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1	ZINC000408608607	569971839	/nfs/dbraw/zinc/97/18/39/569971839.db2.gz	RNQWUFUAVITGJX-UHFFFAOYSA-N	-1	1	499.564	3.363	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)C(C)C	ZINC000225177174	569980474	/nfs/dbraw/zinc/98/04/74/569980474.db2.gz	LAIVRSWOGMTWQQ-UHFFFAOYSA-N	-1	1	471.626	3.200	40	0		JGABMM
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(OC)c(O)c(OC)c3)C(=O)[O-])n2)c1	ZINC000408632853	569984058	/nfs/dbraw/zinc/98/40/58/569984058.db2.gz	KSLJZQIQUFPWLL-IDUWFGFVSA-N	-1	1	459.480	3.430	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1Cl)NC[C@@H]1CCCO1	ZINC000408636266	569986582	/nfs/dbraw/zinc/98/65/82/569986582.db2.gz	NAEOZPXABJRIPX-HNNXBMFYSA-N	-1	1	459.351	3.468	40	0		JGABMM
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1[N-]S(C)(=O)=O	ZINC000225476318	569998541	/nfs/dbraw/zinc/99/85/41/569998541.db2.gz	GMOIDBWCOOEKAM-NHCUHLMSSA-N	-1	1	471.608	3.286	40	0		JGABMM
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1[N-]S(C)(=O)=O	ZINC000225493887	569999706	/nfs/dbraw/zinc/99/97/06/569999706.db2.gz	HVIVSBTXONDPTJ-WOJBJXKFSA-N	-1	1	457.581	3.275	40	0		JGABMM
CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N(CC)CC)cc3)cc2sc1=O	ZINC000225727214	570018289	/nfs/dbraw/zinc/01/82/89/570018289.db2.gz	XSCMLKULUYBLMO-UHFFFAOYSA-N	-1	1	483.637	3.304	40	0		JGABMM
O=C(CCNC(=O)c1cncc([O-])c1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1	ZINC000257215126	570112637	/nfs/dbraw/zinc/11/26/37/570112637.db2.gz	COUWXQPOZKRGTK-FQEVSTJZSA-N	-1	1	451.914	3.381	40	0		JGABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)c1cccc(C(=O)[O-])c1	ZINC000257224802	570115546	/nfs/dbraw/zinc/11/55/46/570115546.db2.gz	FDKBMXRZMLSTSJ-NGSHPTGOSA-N	-1	1	496.510	3.474	40	0		JGABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)CC(C)(C)CC(=O)[O-]	ZINC000257280104	570132703	/nfs/dbraw/zinc/13/27/03/570132703.db2.gz	OJLPLYXOATXEAN-WOLFRULKSA-N	-1	1	490.547	3.353	40	0		JGABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)c1ccc(C(=O)[O-])cc1	ZINC000257331274	570147933	/nfs/dbraw/zinc/14/79/33/570147933.db2.gz	XSCJBHJRMDPMSQ-NGSHPTGOSA-N	-1	1	496.510	3.474	40	0		JGABMM
Cc1n[nH]c(SC(=Cc2cc(Br)cc(I)c2O)C(=O)[O-])n1	ZINC000409190122	570161614	/nfs/dbraw/zinc/16/16/14/570161614.db2.gz	KWWBIUXKHAJYIG-OQFOIZHKSA-N	-1	1	482.097	3.404	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)NC[C@H]1CCCO1	ZINC000408557664	570198466	/nfs/dbraw/zinc/19/84/66/570198466.db2.gz	HCUOKXQUIQCQNH-QGZVFWFLSA-N	-1	1	459.351	3.468	40	0		JGABMM
Cc1cccc2c(C)nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[n-]3)nc12	ZINC000020798071	195226460	/nfs/dbraw/zinc/22/64/60/195226460.db2.gz	GONAEOSULHJMPS-UHFFFAOYSA-N	-1	1	457.523	3.342	40	0		JGABMM
C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610099	518654956	/nfs/dbraw/zinc/65/49/56/518654956.db2.gz	GVYICGBQTWZJBA-GOSISDBHSA-N	-1	1	451.527	3.078	40	0		JGABMM
Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1N1CCCC1=O	ZINC000020459817	525421668	/nfs/dbraw/zinc/42/16/68/525421668.db2.gz	JHWATZBSMIJMBY-UHFFFAOYSA-N	-1	1	491.635	3.487	40	0		JGABMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1	ZINC000010314876	555680888	/nfs/dbraw/zinc/68/08/88/555680888.db2.gz	UHKNCVLZSBLXOI-UHFFFAOYSA-N	-1	1	459.549	3.420	40	0		JGABMM
COCCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000010315308	555682030	/nfs/dbraw/zinc/68/20/30/555682030.db2.gz	YNYVEPQGOFBKEG-UHFFFAOYSA-N	-1	1	467.547	3.424	40	0		JGABMM
Cn1nc(-c2ccc(F)cc2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-]	ZINC000012602080	556090679	/nfs/dbraw/zinc/09/06/79/556090679.db2.gz	SATBGYKKMBWKLF-SXLOBPIMSA-N	-1	1	456.562	3.411	40	0	biogenic,in-vitro	JGABMM
O=C(NCc1ccc(CN2CCOCC2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000025457283	556216689	/nfs/dbraw/zinc/21/66/89/556216689.db2.gz	PVWSXBCHQYSUDI-UHFFFAOYSA-N	-1	1	465.575	3.250	40	0		JGABMM
COc1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1Cl	ZINC000026117331	556246981	/nfs/dbraw/zinc/24/69/81/556246981.db2.gz	MCRIUUXPOZZCNU-UHFFFAOYSA-N	-1	1	456.973	3.344	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2cccc(OC(C)C)c2)cc1C(=O)N1CCOCC1	ZINC000026117822	556247211	/nfs/dbraw/zinc/24/72/11/556247211.db2.gz	LVBLMBNCVJZRRY-UHFFFAOYSA-N	-1	1	450.582	3.469	40	0		JGABMM
C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1	ZINC000031497633	556398319	/nfs/dbraw/zinc/39/83/19/556398319.db2.gz	JHJOWHHLWPYMMG-INIZCTEOSA-N	-1	1	458.561	3.382	40	0		JGABMM
O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccccc3)cc2s1)NC[C@H]1CCCO1	ZINC000059489661	569605764	/nfs/dbraw/zinc/60/57/64/569605764.db2.gz	MQSQFOXKRLBSAP-OAHLLOKOSA-N	-1	1	463.606	3.484	40	0		JGABMM
O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000108028144	569858341	/nfs/dbraw/zinc/85/83/41/569858341.db2.gz	OSWAUQHLOFHMEV-UHFFFAOYSA-N	-1	1	465.575	3.250	40	0		JGABMM
O=C(NCc1cccc(CN2CCOCC2)c1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000224727073	569954960	/nfs/dbraw/zinc/95/49/60/569954960.db2.gz	SBMGDWXJKGWNPO-UHFFFAOYSA-N	-1	1	465.575	3.250	40	0		JGABMM
Cc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000408616697	569975731	/nfs/dbraw/zinc/97/57/31/569975731.db2.gz	HMMNWGXMWNSJCE-UHFFFAOYSA-N	-1	1	450.520	3.239	40	0		JGABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C(C)C)cc1N1C(=O)CCC1=O	ZINC000225180492	569980676	/nfs/dbraw/zinc/98/06/76/569980676.db2.gz	GJEZQRPDNLTQKL-UHFFFAOYSA-N	-1	1	475.548	3.107	40	0		JGABMM
CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000225493113	569999630	/nfs/dbraw/zinc/99/96/30/569999630.db2.gz	OAKJOQWVWJLPHO-RTWAWAEBSA-N	-1	1	471.608	3.460	40	0		JGABMM
CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21	ZINC000225528257	570002769	/nfs/dbraw/zinc/00/27/69/570002769.db2.gz	UMTHSJDABKVCIL-UHFFFAOYSA-N	-1	1	491.635	3.351	40	0		JGABMM
COc1cc([C@@H]2Oc3ccc([C@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc3O[C@@H]2CO)ccc1O	ZINC000230075702	570044430	/nfs/dbraw/zinc/04/44/30/570044430.db2.gz	CRPGUMMYQABYES-NIDLKEISSA-N	-1	1	466.442	3.392	40	0	endogenous,in-man	JGABMM
O=c1/c(=C/c2cc(Cl)cc(I)c2[O-])sc2nc3ccccc3n12	ZINC000408965341	570087242	/nfs/dbraw/zinc/08/72/42/570087242.db2.gz	KJJBNCNNILULQF-MLPAPPSSSA-N	-1	1	454.676	3.421	40	0		JGABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)c1cccc(C(=O)[O-])c1	ZINC000257211752	570111608	/nfs/dbraw/zinc/11/16/08/570111608.db2.gz	CAGRKPHJDFWCIB-VGCGRUFVSA-N	-1	1	496.510	3.474	40	0		JGABMM
CCCN1C(=O)N/C(=C\c2cc(Br)cc(I)c2[O-])C1=O	ZINC000409236484	570179988	/nfs/dbraw/zinc/17/99/88/570179988.db2.gz	SCWVODOSDSJBQI-YHYXMXQVSA-N	-1	1	451.058	3.062	40	0		JGABMM
CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1	ZINC000408593168	570209673	/nfs/dbraw/zinc/20/96/73/570209673.db2.gz	LTDHNEJWHLXNGM-SFHVURJKSA-N	-1	1	490.578	3.070	40	0		JGABMM
CCOC(=O)N1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)CC1	ZINC000044950047	520950056	/nfs/dbraw/zinc/95/00/56/520950056.db2.gz	UURJNFYDIVWHSB-UHFFFAOYSA-N	-1	1	451.932	3.055	40	0		JGABMM
CCOC(=O)c1c2cc([O-])c(Br)cc2n(C)c1CN1CCN(C(=O)OCC)CC1	ZINC000014944467	521419295	/nfs/dbraw/zinc/41/92/95/521419295.db2.gz	XCCOJANJZJBGIK-UHFFFAOYSA-N	-1	1	468.348	3.097	40	0		JGABMM
O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Oc2ccccc2)cc1	ZINC000044848922	527249442	/nfs/dbraw/zinc/24/94/42/527249442.db2.gz	UPXDBXAHAXFDSW-UHFFFAOYSA-N	-1	1	474.560	3.301	40	0		JGABMM
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000014153877	555710369	/nfs/dbraw/zinc/71/03/69/555710369.db2.gz	VWSQJYPNZWKEOY-UHFFFAOYSA-N	-1	1	465.531	3.212	40	0		JGABMM
CCOc1cc(CNn2c(-c3ccccc3OC)n[n-]c2=S)cc(Cl)c1OCC(N)=O	ZINC000022110979	555878229	/nfs/dbraw/zinc/87/82/29/555878229.db2.gz	SWVMKTFROWYMNT-UHFFFAOYSA-N	-1	1	463.947	3.276	40	0		JGABMM
CC(C)(O)[C@H](O)Cc1c([O-])c2c(=O)c(-c3ccc(O)cc3O)coc2c2c1OC(C)(C)C=C2	ZINC000225460847	560043419	/nfs/dbraw/zinc/04/34/19/560043419.db2.gz	RQWHAEALNYLBCR-GOSISDBHSA-N	-1	1	454.475	3.435	40	0	biogenic,in-vitro	JGABMM
CC(C)(O)[C@@H](O)Cc1c([O-])c2c(=O)c(-c3ccc(O)cc3O)coc2c2c1OC(C)(C)C=C2	ZINC000225460814	560043443	/nfs/dbraw/zinc/04/34/43/560043443.db2.gz	RQWHAEALNYLBCR-SFHVURJKSA-N	-1	1	454.475	3.435	40	0	biogenic,in-vitro	JGABMM
COc1ccc(NC(=O)CSc2nc(NS(=O)(=O)c3ccc(C)cc3)cc(=O)[n-]2)cc1	ZINC000008670849	562949237	/nfs/dbraw/zinc/94/92/37/562949237.db2.gz	NUGRGXXRCSYGGA-UHFFFAOYSA-N	-1	1	460.537	3.031	40	0		JGABMM
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Br)cc1	ZINC000033914682	569637513	/nfs/dbraw/zinc/63/75/13/569637513.db2.gz	FLMIMKNSLMCDET-UHFFFAOYSA-N	-1	1	474.267	3.065	40	0		JGABMM
COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Br)cc1	ZINC000033914682	569637514	/nfs/dbraw/zinc/63/75/14/569637514.db2.gz	FLMIMKNSLMCDET-UHFFFAOYSA-N	-1	1	474.267	3.065	40	0		JGABMM
COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OC	ZINC000033935919	569638175	/nfs/dbraw/zinc/63/81/75/569638175.db2.gz	NEZAIKZIIBUTTL-MDZRGWNJSA-N	-1	1	458.820	3.461	40	0		JGABMM
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000107676342	569857012	/nfs/dbraw/zinc/85/70/12/569857012.db2.gz	CMDKPUJAIBTLMU-GZTJUZNOSA-N	-1	1	478.482	3.397	40	0		JGABMM
Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1	ZINC000222875929	569893299	/nfs/dbraw/zinc/89/32/99/569893299.db2.gz	VMWLFYXTYZIMCM-UHFFFAOYSA-N	-1	1	451.548	3.395	40	0		JGABMM
COc1ccc(C(=O)N2CCc3ccc([N-]S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)cc32)cc1	ZINC000223029877	569897288	/nfs/dbraw/zinc/89/72/88/569897288.db2.gz	JMLRCGZCROPHAK-UHFFFAOYSA-N	-1	1	479.514	3.144	40	0		JGABMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(Cl)c(C(=O)OC)c3)n2)cc1	ZINC000223615322	569918002	/nfs/dbraw/zinc/91/80/02/569918002.db2.gz	UAVZFMIPLRHJCW-UHFFFAOYSA-N	-1	1	451.888	3.054	40	0		JGABMM
COCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1Cl	ZINC000408606216	569971153	/nfs/dbraw/zinc/97/11/53/569971153.db2.gz	OFVAUPRCQXAWKR-UHFFFAOYSA-N	-1	1	466.865	3.301	40	0		JGABMM
CCn1c2ccc([N-]S(=O)(=O)c3ccc(OC)c(I)c3)cc2sc1=O	ZINC000225092303	569974558	/nfs/dbraw/zinc/97/45/58/569974558.db2.gz	AMELUUYBXOIGRW-UHFFFAOYSA-N	-1	1	490.344	3.497	40	0		JGABMM
CC[C@H]1CCCC[N@H+]1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1	ZINC000225444276	569997087	/nfs/dbraw/zinc/99/70/87/569997087.db2.gz	GAZFBQLSIJJYIX-KRWDZBQOSA-N	-1	1	451.618	3.032	40	0		JGABMM
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccccc1F	ZINC000408920657	570077036	/nfs/dbraw/zinc/07/70/36/570077036.db2.gz	MAGOSTOVADXQOA-UHFFFAOYSA-N	-1	1	477.539	3.031	40	0		JGABMM
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N(c1ccccc1)S(C)(=O)=O	ZINC000408921696	570077326	/nfs/dbraw/zinc/07/73/26/570077326.db2.gz	VEBFERAHQGRLBQ-KRWDZBQOSA-N	-1	1	473.576	3.281	40	0		JGABMM
Cc1cc(O[C@@H]2C[C@@H](NC(=O)CCC(=O)[O-])[C@H](N3CCc4ccccc4C3)[C@H]2O)cc(C(C)C)c1	ZINC000257213535	570112146	/nfs/dbraw/zinc/11/21/46/570112146.db2.gz	CHZJKBHQGSSBSJ-ZBVBGGFBSA-N	-1	1	480.605	3.407	40	0		JGABMM
CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)CC(C)(C)CC(=O)[O-]	ZINC000257216834	570113184	/nfs/dbraw/zinc/11/31/84/570113184.db2.gz	CWHBZUWIODOFKS-WOLFRULKSA-N	-1	1	472.557	3.214	40	0		JGABMM
CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CC[N@@H+](CC(=O)N(CC(=O)[O-])c4ccccc4)C[C@H]3C[C@H]21	ZINC000257246976	570122233	/nfs/dbraw/zinc/12/22/33/570122233.db2.gz	IWUIVQNLZXJJFX-KJFBJOSPSA-N	-1	1	480.561	3.449	40	0		JGABMM
CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(CC(=O)N(CC(=O)[O-])c4ccccc4)C[C@H]3C[C@H]21	ZINC000257246976	570122235	/nfs/dbraw/zinc/12/22/35/570122235.db2.gz	IWUIVQNLZXJJFX-KJFBJOSPSA-N	-1	1	480.561	3.449	40	0		JGABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)CCCC(=O)[O-]	ZINC000257341777	570150842	/nfs/dbraw/zinc/15/08/42/570150842.db2.gz	ZLXVRMLNJNXFIJ-YKBLPDKLSA-N	-1	1	478.948	3.231	40	0		JGABMM
Cn1c2cc([N-]S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O	ZINC000408526493	570186114	/nfs/dbraw/zinc/18/61/14/570186114.db2.gz	CFTITIBMCQFHKF-UHFFFAOYSA-N	-1	1	477.590	3.004	40	0		JGABMM
O=C([O-])C1(c2ccccc2)CCN(CC(=O)Nc2ccc(I)cc2)CC1	ZINC000408547683	570193838	/nfs/dbraw/zinc/19/38/38/570193838.db2.gz	LFTDYVWRTRYGLR-UHFFFAOYSA-N	-1	1	464.303	3.348	40	0		JGABMM
O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O)N1CCCC1	ZINC000408549937	570194686	/nfs/dbraw/zinc/19/46/86/570194686.db2.gz	BWHKVRADQZLOCD-WUXMJOGZSA-N	-1	1	492.722	3.309	40	0		JGABMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1NC(C)=O	ZINC000408559455	570199818	/nfs/dbraw/zinc/19/98/18/570199818.db2.gz	XEVNEZSHPDBNQD-UHFFFAOYSA-N	-1	1	460.293	3.449	40	0		JGABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1	ZINC000408586880	570208249	/nfs/dbraw/zinc/20/82/49/570208249.db2.gz	CSIKEDIAHTVMEI-INIZCTEOSA-N	-1	1	460.552	3.490	40	0		JGABMM
CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OCC	ZINC000408587263	570208347	/nfs/dbraw/zinc/20/83/47/570208347.db2.gz	SPXNPWBDGFDITN-UHFFFAOYSA-N	-1	1	480.495	3.028	40	0		JGABMM
C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)C(=O)N1CCOCC1	ZINC000408591669	570209301	/nfs/dbraw/zinc/20/93/01/570209301.db2.gz	IZLXCHDRUNYKQC-ZDUSSCGKSA-N	-1	1	459.351	3.420	40	0		JGABMM
O=C([O-])C[C@@H]1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@@H]1CCN1CCOCC1	ZINC000012481273	527630112	/nfs/dbraw/zinc/63/01/12/527630112.db2.gz	LWURFJQBVVAZJG-HOTGVXAUSA-N	-1	1	459.465	3.252	40	0	biogenic,in-vitro	JGABMM
CN(c1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)c1)S(C)(=O)=O	ZINC000010332033	555688376	/nfs/dbraw/zinc/68/83/76/555688376.db2.gz	CUBWZNUOEUMSCR-UHFFFAOYSA-N	-1	1	459.549	3.136	40	0		JGABMM
CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(I)cc2)ccc1OC	ZINC000015893496	556061314	/nfs/dbraw/zinc/06/13/14/556061314.db2.gz	HCJDWLLFTDUMNT-UHFFFAOYSA-N	-1	1	460.293	3.449	40	0		JGABMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OCC	ZINC000017319674	556258647	/nfs/dbraw/zinc/25/86/47/556258647.db2.gz	FTPDNNABFHMAJJ-UHFFFAOYSA-N	-1	1	468.597	3.459	40	0		JGABMM
CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)CC1	ZINC000033601045	569628549	/nfs/dbraw/zinc/62/85/49/569628549.db2.gz	XQKCGZRINCOULD-UHFFFAOYSA-N	-1	1	459.568	3.029	40	0		JGABMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	ZINC000033648336	569629532	/nfs/dbraw/zinc/62/95/32/569629532.db2.gz	OCCKIGJAHGPMHR-UHFFFAOYSA-N	-1	1	492.257	3.204	40	0		JGABMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	ZINC000033648336	569629533	/nfs/dbraw/zinc/62/95/33/569629533.db2.gz	OCCKIGJAHGPMHR-UHFFFAOYSA-N	-1	1	492.257	3.204	40	0		JGABMM
O=C(COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)NC1=O)Nc1ccc(F)cc1	ZINC000035126104	569675358	/nfs/dbraw/zinc/67/53/58/569675358.db2.gz	VUNCZEKWPXJWLJ-UHFFFAOYSA-N	-1	1	478.299	3.360	40	0		JGABMM
O=C(COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=S)NC1=O)Nc1ccc(F)cc1	ZINC000035126104	569675361	/nfs/dbraw/zinc/67/53/61/569675361.db2.gz	VUNCZEKWPXJWLJ-UHFFFAOYSA-N	-1	1	478.299	3.360	40	0		JGABMM
O=C(COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O)Nc1ccc(F)cc1	ZINC000035126104	569675362	/nfs/dbraw/zinc/67/53/62/569675362.db2.gz	VUNCZEKWPXJWLJ-UHFFFAOYSA-N	-1	1	478.299	3.360	40	0		JGABMM
COc1ccc(C(=O)N2CCc3ccc([N-]S(=O)(=O)c4ccc5[nH]c(=O)oc5c4)cc32)cc1	ZINC000223027194	569897182	/nfs/dbraw/zinc/89/71/82/569897182.db2.gz	RTVKKXPNFLGJAD-UHFFFAOYSA-N	-1	1	465.487	3.133	40	0		JGABMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(Br)c3)n2)cc1	ZINC000223584927	569916918	/nfs/dbraw/zinc/91/69/18/569916918.db2.gz	MVMJBEXTZYSBOI-UHFFFAOYSA-N	-1	1	468.329	3.385	40	0		JGABMM
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)CC1	ZINC000408600620	569968665	/nfs/dbraw/zinc/96/86/65/569968665.db2.gz	BGFGLIKWOOFQDG-UHFFFAOYSA-N	-1	1	480.970	3.321	40	0		JGABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)c1	ZINC000408612095	569972915	/nfs/dbraw/zinc/97/29/15/569972915.db2.gz	YIBVSBRIQKJHAS-UHFFFAOYSA-N	-1	1	456.476	3.242	40	0		JGABMM
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1[N-]S(C)(=O)=O	ZINC000225476206	569998549	/nfs/dbraw/zinc/99/85/49/569998549.db2.gz	GMOIDBWCOOEKAM-SFTDATJTSA-N	-1	1	471.608	3.286	40	0		JGABMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OCC	ZINC000408694485	570017019	/nfs/dbraw/zinc/01/70/19/570017019.db2.gz	ILPMEQPGRGDVPD-UHFFFAOYSA-N	-1	1	454.570	3.069	40	0		JGABMM
CC(C)N1CCN(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)[O-])[C@@H]2C3)CC1	ZINC000257216885	570113135	/nfs/dbraw/zinc/11/31/35/570113135.db2.gz	CWMOZVRJRGRWNN-DRBLOIPVSA-N	-1	1	499.652	3.167	40	0		JGABMM
O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1	ZINC000257275620	570131318	/nfs/dbraw/zinc/13/13/18/570131318.db2.gz	NQDJWAXCHOFPAS-MRXNPFEDSA-N	-1	1	454.914	3.155	40	0		JGABMM
O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1	ZINC000257329910	570147600	/nfs/dbraw/zinc/14/76/00/570147600.db2.gz	XLZIQGVIBQHKES-MRXNPFEDSA-N	-1	1	454.914	3.155	40	0		JGABMM
Cc1n[nH]c(SC(=Cc2cc(Br)c(I)o2)C(=O)[O-])n1	ZINC000409192327	570162363	/nfs/dbraw/zinc/16/23/63/570162363.db2.gz	WKZNXOHNGFLQGW-CLTKARDFSA-N	-1	1	456.059	3.291	40	0		JGABMM
Cc1nc(SC(=Cc2cc(Br)c(I)o2)C(=O)[O-])n[nH]1	ZINC000409192327	570162364	/nfs/dbraw/zinc/16/23/64/570162364.db2.gz	WKZNXOHNGFLQGW-CLTKARDFSA-N	-1	1	456.059	3.291	40	0		JGABMM
O=C(CN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O)N1CCN(c2ccccc2)CC1	ZINC000409198815	570164350	/nfs/dbraw/zinc/16/43/50/570164350.db2.gz	LGZGOCUEMHDIJZ-CPNJWEJPSA-N	-1	1	457.939	3.431	40	0		JGABMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1Cl	ZINC000409238615	570180909	/nfs/dbraw/zinc/18/09/09/570180909.db2.gz	BCGAPRYKYDBZHS-UHFFFAOYSA-N	-1	1	481.695	3.297	40	0		JGABMM
CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)CC1	ZINC000408548123	570194084	/nfs/dbraw/zinc/19/40/84/570194084.db2.gz	PMWXBBOTBUSBLX-UHFFFAOYSA-N	-1	1	459.568	3.327	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)NC[C@H]1CCCO1	ZINC000408559086	570199445	/nfs/dbraw/zinc/19/94/45/570199445.db2.gz	UHOUOECMYIASAY-OAHLLOKOSA-N	-1	1	459.351	3.468	40	0		JGABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1	ZINC000408586882	570208269	/nfs/dbraw/zinc/20/82/69/570208269.db2.gz	CSIKEDIAHTVMEI-MRXNPFEDSA-N	-1	1	460.552	3.490	40	0		JGABMM
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1Cl	ZINC000044839265	525084899	/nfs/dbraw/zinc/08/48/99/525084899.db2.gz	IWCPEIRIXVUEQZ-UHFFFAOYSA-N	-1	1	453.929	3.345	40	0		JGABMM
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1	ZINC000020460431	526981446	/nfs/dbraw/zinc/98/14/46/526981446.db2.gz	PNDUUVDXLWUXMH-UHFFFAOYSA-N	-1	1	471.560	3.415	40	0		JGABMM
O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[n-]1)Nc1ccc(Cl)cc1	ZINC000012492599	527057153	/nfs/dbraw/zinc/05/71/53/527057153.db2.gz	PLEOKYLLNRSVLZ-UHFFFAOYSA-N	-1	1	450.929	3.367	40	0		JGABMM
Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000010315028	555681622	/nfs/dbraw/zinc/68/16/22/555681622.db2.gz	WGVDAOJEMSNLNU-UHFFFAOYSA-N	-1	1	473.576	3.444	40	0		JGABMM
COc1cccc2c(C)nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[n-]3)nc12	ZINC000014608243	555836851	/nfs/dbraw/zinc/83/68/51/555836851.db2.gz	OVQZFDJNBVIZIA-UHFFFAOYSA-N	-1	1	473.522	3.042	40	0		JGABMM
CC[C@@]1(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)CCC(=O)NC1=O	ZINC000016611462	556148037	/nfs/dbraw/zinc/14/80/37/556148037.db2.gz	AUNUCZKHIYCKAH-IBGZPJMESA-N	-1	1	451.342	3.334	40	0		JGABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1C(=O)N1CCOCC1	ZINC000026117023	556246673	/nfs/dbraw/zinc/24/66/73/556246673.db2.gz	GLJJXSDKDNTZJK-UHFFFAOYSA-N	-1	1	471.398	3.444	40	0		JGABMM
COc1cc([C@@H]2Oc3ccc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc3O[C@@H]2CO)ccc1O	ZINC000034944434	569673576	/nfs/dbraw/zinc/67/35/76/569673576.db2.gz	CRPGUMMYQABYES-CYSDGLOUSA-N	-1	1	466.442	3.392	40	0	endogenous,in-man	JGABMM
C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000040389023	569824776	/nfs/dbraw/zinc/82/47/76/569824776.db2.gz	YYTSMKUZDQXSLX-KBXCAEBGSA-N	-1	1	451.527	3.220	40	0		JGABMM
COc1cc(C(=O)N2CCN([C@H](CCC(=O)[O-])c3ccc(C)cc3)CC2)cc(OC)c1OC	ZINC000408606661	569971386	/nfs/dbraw/zinc/97/13/86/569971386.db2.gz	JPHDLSRJUXKUAJ-HXUWFJFHSA-N	-1	1	456.539	3.385	40	0		JGABMM
CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2sc1=O	ZINC000225727283	570018299	/nfs/dbraw/zinc/01/82/99/570018299.db2.gz	KXNJUXBMJMXSKI-UHFFFAOYSA-N	-1	1	481.621	3.058	40	0		JGABMM
Cn1c2ccc(NC(=O)CN3CCC[C@@H]3Cc3c4ccccc4sc3C(=O)[O-])cc2n(C)c1=O	ZINC000257247522	570122531	/nfs/dbraw/zinc/12/25/31/570122531.db2.gz	IZIHRHSTJCZRNS-MRXNPFEDSA-N	-1	1	478.574	3.436	40	0		JGABMM
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O	ZINC000409085519	570123108	/nfs/dbraw/zinc/12/31/08/570123108.db2.gz	DCTYAYOQWCJFLJ-KIUQOZPWSA-N	-1	1	467.668	3.248	40	0		JGABMM
CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(F)c2)C[C@H]1NC(=O)CC(C)(C)CC(=O)[O-]	ZINC000257288229	570135137	/nfs/dbraw/zinc/13/51/37/570135137.db2.gz	PTKZIZYHYHTTED-ZLSIYFNSSA-N	-1	1	490.547	3.353	40	0		JGABMM
Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)cc1	ZINC000408528188	570186639	/nfs/dbraw/zinc/18/66/39/570186639.db2.gz	FNKGDSRNOKBEKO-UHFFFAOYSA-N	-1	1	491.617	3.313	40	0		JGABMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1NC(=O)c1ccccc1F	ZINC000408557095	570197905	/nfs/dbraw/zinc/19/79/05/570197905.db2.gz	KYIUNJFIAONSLG-UHFFFAOYSA-N	-1	1	457.483	3.376	40	0		JGABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)NC[C@@H]1CCCO1	ZINC000408559084	570199462	/nfs/dbraw/zinc/19/94/62/570199462.db2.gz	UHOUOECMYIASAY-HNNXBMFYSA-N	-1	1	459.351	3.468	40	0		JGABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)cc(C(=O)OC)c1	ZINC000408583241	570207233	/nfs/dbraw/zinc/20/72/33/570207233.db2.gz	GOYJOKANRATPJK-UHFFFAOYSA-N	-1	1	498.513	3.322	40	0		JGABMM