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-])c1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000006133302	557687838	/nfs/dbraw/zinc/68/78/38/557687838.db2.gz	HXKDFHZVIKNBSQ-KFXIKWRMSA-N	-2	0	413.476	3.282	50	10		HGCARL
COc1cc(/C=C2/C(=O)[N-]N(c3cc(Cl)cc(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000016195091	559078474	/nfs/dbraw/zinc/07/84/74/559078474.db2.gz	FHTZFOLPNCAGRD-OIXVIMQBSA-N	-2	0	424.196	3.077	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000009165742	132228599	/nfs/dbraw/zinc/22/85/99/132228599.db2.gz	WAVCZCZIHBICOQ-BOFQVRIASA-N	-2	0	418.478	3.119	50	10		HGCARL
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)o1	ZINC000002936664	132260228	/nfs/dbraw/zinc/26/02/28/132260228.db2.gz	YDOCHJIGBVPZSN-SFQUDFHCSA-N	-2	0	402.362	3.311	50	10		HGCARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S	ZINC000004357064	558445191	/nfs/dbraw/zinc/44/51/91/558445191.db2.gz	DAXASHYCRHBKQQ-SGRPLGENSA-N	-2	0	406.268	3.123	50	10		HGCARL
COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1[O-]	ZINC000095531939	559087222	/nfs/dbraw/zinc/08/72/22/559087222.db2.gz	KDYSIWUHBUPDMJ-NTUHNPAUSA-N	-2	0	417.761	3.469	50	10		HGCARL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	ZINC000101346729	560793288	/nfs/dbraw/zinc/79/32/88/560793288.db2.gz	GJINMEYXSFFBRM-MDWZMJQESA-N	-2	0	420.208	3.270	50	10		HGCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000020159181	558342325	/nfs/dbraw/zinc/34/23/25/558342325.db2.gz	DYDHOFPNGFGPBD-DHDCSXOGSA-N	-2	0	400.774	3.310	50	10		HGCARL
O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1	ZINC000015658704	558747762	/nfs/dbraw/zinc/74/77/62/558747762.db2.gz	XUAMTRORLUORQX-YBEGLDIGSA-N	-2	0	409.329	3.161	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2cc(C)cc(C)c2)C1=O	ZINC000018205246	560784303	/nfs/dbraw/zinc/78/43/03/560784303.db2.gz	DMBNRBIUHRYQFY-LPGQDOADSA-N	-2	0	416.437	3.056	50	10		HGCARL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2	ZINC000004365609	557547281	/nfs/dbraw/zinc/54/72/81/557547281.db2.gz	UDCKXEFJOHLCKM-VHEBQXMUSA-N	-2	0	423.428	3.036	50	10	endogenous,in-man	HGCARL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)c1	ZINC000004704507	557584710	/nfs/dbraw/zinc/58/47/10/557584710.db2.gz	NPMWGYYKKKMJOO-ZDLGFXPLSA-N	-2	0	417.421	3.009	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000016956348	558810105	/nfs/dbraw/zinc/81/01/05/558810105.db2.gz	USWMDMFBKOEGGC-XDPMZMSMSA-N	-2	0	422.441	3.379	50	10		HGCARL
O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccccc1	ZINC000263598891	571110736	/nfs/dbraw/zinc/11/07/36/571110736.db2.gz	IJDLCOIGFNUHAQ-UHFFFAOYSA-N	-2	0	424.412	3.160	50	10		HGCARL
O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)o2)cc1	ZINC000002209743	132249449	/nfs/dbraw/zinc/24/94/49/132249449.db2.gz	CGMLKCFKWSCSLG-BOPFTXTBSA-N	-2	0	420.352	3.450	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O	ZINC000016156666	558774132	/nfs/dbraw/zinc/77/41/32/558774132.db2.gz	XNEPUFVOXNUGAD-FDIDWWNZSA-N	-2	0	422.441	3.379	50	10		HGCARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S	ZINC000010232815	571297595	/nfs/dbraw/zinc/29/75/95/571297595.db2.gz	WFAGJKVHVRKFGT-NWFCWYBLSA-N	-2	0	417.464	3.466	50	10		HGCARL
O=C([O-])c1cccc(N2C(=O)/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)SC2=S)c1	ZINC000004918606	557614268	/nfs/dbraw/zinc/61/42/68/557614268.db2.gz	IUCUQSZARKVCKI-VGOFMYFVSA-N	-2	0	402.409	3.404	50	10		HGCARL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000008767305	557806276	/nfs/dbraw/zinc/80/62/76/557806276.db2.gz	WCXFWMCSNSQMFZ-MHWRWJLKSA-N	-2	0	424.409	3.228	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(c2ccc(C(=O)[O-])cc2)N=C1C	ZINC000005677884	558499207	/nfs/dbraw/zinc/49/92/07/558499207.db2.gz	RTHBJLXBAKUDJL-UNOMPAQXSA-N	-2	0	402.410	3.391	50	10		HGCARL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1NN=C1C=C([N+](=O)[O-])C=CC1=O	ZINC000255974409	569356630	/nfs/dbraw/zinc/35/66/30/569356630.db2.gz	GMFGVGSPYZRDNG-UHFFFAOYSA-N	-2	0	419.375	3.162	50	10		HGCARL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)c1	ZINC000005530685	132306570	/nfs/dbraw/zinc/30/65/70/132306570.db2.gz	NPMWGYYKKKMJOO-VCHYOVAHSA-N	-2	0	417.421	3.009	50	10		HGCARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S	ZINC000008823920	571121694	/nfs/dbraw/zinc/12/16/94/571121694.db2.gz	WFAGJKVHVRKFGT-QQFZQELXSA-N	-2	0	417.464	3.466	50	10		HGCARL
O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(S(=O)(=O)[O-])cc1	ZINC000100046881	489104853	/nfs/dbraw/zinc/10/48/53/489104853.db2.gz	KEYWXKLGZZGHMT-ISLYRVAYSA-N	-2	0	408.413	3.454	50	10	endogenous,in-man	HGCARL
O=C([O-])c1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc1	ZINC000004356725	558445205	/nfs/dbraw/zinc/44/52/05/558445205.db2.gz	GSXDRHIYYLKUIC-AUWJEWJLSA-N	-2	0	401.421	3.194	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000102933567	560835743	/nfs/dbraw/zinc/83/57/43/560835743.db2.gz	WAVCZCZIHBICOQ-YPOUMIDOSA-N	-2	0	418.478	3.119	50	10		HGCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000015769744	560856105	/nfs/dbraw/zinc/85/61/05/560856105.db2.gz	YUCGLPIRWPWFNJ-VGOFMYFVSA-N	-2	0	411.370	3.433	50	10		HGCARL
O=C([O-])Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	ZINC000013130354	558519865	/nfs/dbraw/zinc/51/98/65/558519865.db2.gz	VSUDELOVVTULKQ-CXUHLZMHSA-N	-2	0	423.812	3.046	50	10		HGCARL
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)[O-])c1	ZINC000008874765	571130453	/nfs/dbraw/zinc/13/04/53/571130453.db2.gz	ZTSJJTCHIYTXDI-FMQUCBEESA-N	-2	0	401.404	3.198	50	10		HGCARL
O=C([O-])c1cccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)o2)c1	ZINC000002307224	132252182	/nfs/dbraw/zinc/25/21/82/132252182.db2.gz	UEQNTKJOTWXQRA-SFQUDFHCSA-N	-2	0	418.430	3.476	50	10		HGCARL
O=C([O-])COc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000013800301	132459418	/nfs/dbraw/zinc/45/94/18/132459418.db2.gz	WVCRQCASIDCKND-DHDCSXOGSA-N	-2	0	400.774	3.310	50	10		HGCARL
COc1cc(-c2c3c[nH]nc3nc3c4ccc(O)c([O-])c4oc32)ccc1OCC(=O)[O-]	ZINC000217848324	568915889	/nfs/dbraw/zinc/91/58/89/568915889.db2.gz	DQUDZHHASPRDAF-UHFFFAOYSA-N	-2	0	421.365	3.408	50	10	biogenic	HGCARL
Cc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c(C)n1-c1ccc([N+](=O)[O-])cc1C	ZINC000017088812	558817597	/nfs/dbraw/zinc/81/75/97/558817597.db2.gz	HOJCHKNWXQHTGK-QPJJXVBHSA-N	-2	0	411.374	3.178	50	10		HGCARL
O=C([O-])CN1C(=O)/C(=C\c2cc(Cl)cc(Br)c2[O-])SC1=S	ZINC000013550583	558843218	/nfs/dbraw/zinc/84/32/18/558843218.db2.gz	CJGNXYFCXBEPDQ-KRXBUXKQSA-N	-2	0	408.682	3.094	50	10		HGCARL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)o1	ZINC000005047175	559236733	/nfs/dbraw/zinc/23/67/33/559236733.db2.gz	YSQFMGYCMBJISE-VGOFMYFVSA-N	-2	0	403.437	3.239	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000009169849	132336863	/nfs/dbraw/zinc/33/68/63/132336863.db2.gz	IQPDSBPMQLMZAL-BOFQVRIASA-N	-2	0	402.410	3.383	50	10		HGCARL
Cc1cc(O)c(Br)c(C)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000005729381	557671345	/nfs/dbraw/zinc/67/13/45/557671345.db2.gz	CAIDLJSEPBROOA-UHFFFAOYSA-N	-2	0	401.238	3.481	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000033417552	559167715	/nfs/dbraw/zinc/16/77/15/559167715.db2.gz	OPGWHUKWAMGKGS-GEBKJHSDSA-N	-2	0	416.437	3.056	50	10		HGCARL
COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c1[O-]	ZINC000015799682	560856183	/nfs/dbraw/zinc/85/61/83/560856183.db2.gz	ICNIIGORNVGNFP-YRNVUSSQSA-N	-2	0	417.374	3.120	50	10		HGCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)cc1C	ZINC000004086263	132270793	/nfs/dbraw/zinc/27/07/93/132270793.db2.gz	RFALRMCNOMCGLB-VCHYOVAHSA-N	-2	0	417.421	3.009	50	10		HGCARL
O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)c1	ZINC000004588566	132279497	/nfs/dbraw/zinc/27/94/97/132279497.db2.gz	DHESNVROOJFDBC-ATVHPVEESA-N	-2	0	402.362	3.311	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]N(c2ccc(F)c(Cl)c2)C1=O	ZINC000001176253	557227838	/nfs/dbraw/zinc/22/78/38/557227838.db2.gz	BBHWBMPTHWGEQY-GDNBJRDFSA-N	-2	0	412.808	3.140	50	10		HGCARL
CCOc1cc2c(cc1C=C1C(=O)[N-]C(=O)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2	ZINC000013838806	558596989	/nfs/dbraw/zinc/59/69/89/558596989.db2.gz	GIXCHUXJSGGHTG-VGOFMYFVSA-N	-2	0	424.365	3.019	50	10		HGCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000014011058	558613278	/nfs/dbraw/zinc/61/32/78/558613278.db2.gz	PAEPGGWBQDADDM-WUXMJOGZSA-N	-2	0	417.761	3.469	50	10		HGCARL
Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cccn2-c2ccc(C(=O)[O-])cc2)C1=O	ZINC000100992376	559142523	/nfs/dbraw/zinc/14/25/23/559142523.db2.gz	FXLOITATKYFXPQ-AQTBWJFISA-N	-2	0	415.405	3.150	50	10		HGCARL
O=C([O-])c1cccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)o2)c1	ZINC000001160847	568775576	/nfs/dbraw/zinc/77/55/76/568775576.db2.gz	OINQKXMIFXEOIK-LDADJPATSA-N	-2	0	416.389	3.307	50	10		HGCARL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000015935198	569023107	/nfs/dbraw/zinc/02/31/07/569023107.db2.gz	UXPDAIRBPHPGNP-WMZJFQQLSA-N	-2	0	424.196	3.077	50	10		HGCARL
O=C([O-])c1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000006133308	557687794	/nfs/dbraw/zinc/68/77/94/557687794.db2.gz	HXKDFHZVIKNBSQ-YLQKULKDSA-N	-2	0	413.476	3.282	50	10		HGCARL
Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cccn2-c2ccc(C(=O)[O-])cc2)C1=O	ZINC000003363458	560733697	/nfs/dbraw/zinc/73/36/97/560733697.db2.gz	FXLOITATKYFXPQ-QGOAFFKASA-N	-2	0	415.405	3.150	50	10		HGCARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S	ZINC000008884274	571141134	/nfs/dbraw/zinc/14/11/34/571141134.db2.gz	PDHJTFCMQRRNGE-FUEWVNAISA-N	-2	0	421.427	3.215	50	10		HGCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Cl	ZINC000015822014	558754672	/nfs/dbraw/zinc/75/46/72/558754672.db2.gz	AANMGHKAEAZDHL-MDWZMJQESA-N	-2	0	416.842	3.475	50	10		HGCARL
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000022238471	568477194	/nfs/dbraw/zinc/47/71/94/568477194.db2.gz	NALIJBAHUAKSMN-GZTJUZNOSA-N	-2	0	408.410	3.067	50	10		HGCARL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S	ZINC000054152855	569059927	/nfs/dbraw/zinc/05/99/27/569059927.db2.gz	BNCGAKWUQJEJFG-JDUVVHMJSA-N	-2	0	411.888	3.329	50	10		HGCARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S	ZINC000008884277	571141133	/nfs/dbraw/zinc/14/11/33/571141133.db2.gz	PDHJTFCMQRRNGE-CWZJEYLYSA-N	-2	0	421.427	3.215	50	10		HGCARL
Cc1cc(C=C2C(=O)[N-]C(=O)N(C)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000020024849	558322048	/nfs/dbraw/zinc/32/20/48/558322048.db2.gz	XSQFPMLPMXKZOJ-VGOFMYFVSA-N	-2	0	401.806	3.378	50	10		HGCARL
O=C([O-])COc1ccccc1/C=C1/SC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000033381677	569047920	/nfs/dbraw/zinc/04/79/20/569047920.db2.gz	BDJDIGRUOXWYDW-OQLLNIDSSA-N	-2	0	415.448	3.254	50	10		HGCARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S	ZINC000054152853	569059940	/nfs/dbraw/zinc/05/99/40/569059940.db2.gz	BNCGAKWUQJEJFG-IJXWFBFISA-N	-2	0	411.888	3.329	50	10		HGCARL
O=C([O-])c1ccc(/C=C2/SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc1	ZINC000032707960	526361096	/nfs/dbraw/zinc/36/10/96/526361096.db2.gz	GSXDRHIYYLKUIC-VGOFMYFVSA-N	-2	0	401.421	3.194	50	10		HGCARL
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)o1	ZINC000002996753	557438892	/nfs/dbraw/zinc/43/88/92/557438892.db2.gz	AAOLIJYLTOWWTF-VGOFMYFVSA-N	-2	0	403.437	3.239	50	10		HGCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-]	ZINC000014011139	558613338	/nfs/dbraw/zinc/61/33/38/558613338.db2.gz	ZKNYBSPKMRCMIN-GDNBJRDFSA-N	-2	0	410.382	3.055	50	10		HGCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O	ZINC000002208931	132249494	/nfs/dbraw/zinc/24/94/94/132249494.db2.gz	XNEPUFVOXNUGAD-PCJMVEANSA-N	-2	0	422.441	3.379	50	10		HGCARL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1cc2ccccc2o1	ZINC000170617694	569247891	/nfs/dbraw/zinc/24/78/91/569247891.db2.gz	DBBHOPXXBKNDFE-UHFFFAOYSA-N	-2	0	420.390	3.495	50	10		HGCARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S	ZINC000010232814	571297572	/nfs/dbraw/zinc/29/75/72/571297572.db2.gz	WFAGJKVHVRKFGT-OJNRTJSBSA-N	-2	0	417.464	3.466	50	10		HGCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1Cl	ZINC000014010707	558613303	/nfs/dbraw/zinc/61/33/03/558613303.db2.gz	BXHBXGLJMWLQKW-MLPAPPSSSA-N	-2	0	418.764	3.449	50	10		HGCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000033926080	560539858	/nfs/dbraw/zinc/53/98/58/560539858.db2.gz	YUCGLPIRWPWFNJ-AUWJEWJLSA-N	-2	0	411.370	3.433	50	10		HGCARL
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O	ZINC000001184078	560727740	/nfs/dbraw/zinc/72/77/40/560727740.db2.gz	OEXPRQGIQMDLCZ-JLHYYAGUSA-N	-2	0	414.801	3.103	50	10		HGCARL
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S	ZINC000008823918	571121607	/nfs/dbraw/zinc/12/16/07/571121607.db2.gz	WFAGJKVHVRKFGT-LERPTODRSA-N	-2	0	417.464	3.466	50	10		HGCARL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000002993236	132261317	/nfs/dbraw/zinc/26/13/17/132261317.db2.gz	KIQHFPAWMHIIRM-YHYXMXQVSA-N	-2	0	422.180	3.274	50	10		HGCARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000006784052	132316299	/nfs/dbraw/zinc/31/62/99/132316299.db2.gz	SHBSIGOCIBABAJ-WJDWOHSUSA-N	-2	0	410.382	3.055	50	10		HGCARL
O=C([O-])c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000001806845	569053499	/nfs/dbraw/zinc/05/34/99/569053499.db2.gz	HXKDFHZVIKNBSQ-CNYBTUBUSA-N	-2	0	413.476	3.282	50	10		HGCARL
O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccccc1	ZINC000012358828	558386807	/nfs/dbraw/zinc/38/68/07/558386807.db2.gz	IJDLCOIGFNUHAQ-ISLYRVAYSA-N	-2	0	424.412	3.160	50	10	in-vitro	HGCARL
O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)c2ccc(S(=O)(=O)[O-])cc21	ZINC000254452494	569013410	/nfs/dbraw/zinc/01/34/10/569013410.db2.gz	REFKIHUNXIHIKW-UHFFFAOYSA-N	-2	0	408.413	3.454	50	10		HGCARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S	ZINC000004357068	558445157	/nfs/dbraw/zinc/44/51/57/558445157.db2.gz	DAXASHYCRHBKQQ-BABIGQSTSA-N	-2	0	406.268	3.123	50	10		HGCARL
O=C([O-])c1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])c(O)c3)C2=O)cc1	ZINC000004356739	558445203	/nfs/dbraw/zinc/44/52/03/558445203.db2.gz	VRIRGMHDHGLVFP-AUWJEWJLSA-N	-2	0	401.421	3.194	50	10		HGCARL
O=C([O-])CN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2[O-])SC1=S	ZINC000019204008	558847573	/nfs/dbraw/zinc/84/75/73/558847573.db2.gz	PVHVMTYHMSBZFL-KRXBUXKQSA-N	-2	0	408.682	3.094	50	10		HGCARL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1cccs1	ZINC000001795676	569053219	/nfs/dbraw/zinc/05/32/19/569053219.db2.gz	YNZLXCIQMJRNDG-UHFFFAOYSA-N	-2	0	400.528	3.411	50	10		HGCARL
O=C([O-])COc1ccccc1/C=C1\SC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000012625416	569402183	/nfs/dbraw/zinc/40/21/83/569402183.db2.gz	BDJDIGRUOXWYDW-DHDCSXOGSA-N	-2	0	415.448	3.254	50	10		HGCARL
COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C2=O)c1	ZINC000018271130	132466171	/nfs/dbraw/zinc/46/61/71/132466171.db2.gz	WAWZALGVVBGSPT-KMTKGMGQSA-N	-2	0	418.409	3.084	50	10		HGCARL
O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccccc1	ZINC000004261935	557533005	/nfs/dbraw/zinc/53/30/05/557533005.db2.gz	MPVDXIMFBOLMNW-ISLYRVAYSA-N	-2	0	408.413	3.454	50	10	in-vitro	HGCARL
O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1	ZINC000016427956	558791017	/nfs/dbraw/zinc/79/10/17/558791017.db2.gz	XUAMTRORLUORQX-MHWRWJLKSA-N	-2	0	409.329	3.161	50	10		HGCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Cl	ZINC000017195562	558825397	/nfs/dbraw/zinc/82/53/97/558825397.db2.gz	AANMGHKAEAZDHL-JYRVWZFOSA-N	-2	0	416.842	3.475	50	10		HGCARL
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)o1	ZINC000002240741	132250183	/nfs/dbraw/zinc/25/01/83/132250183.db2.gz	LNNYRNULVXUFFX-GZTJUZNOSA-N	-2	0	420.352	3.450	50	10		HGCARL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)c1	ZINC000004677225	132282336	/nfs/dbraw/zinc/28/23/36/132282336.db2.gz	ADMYQOWLGFWXAK-CPNJWEJPSA-N	-2	0	415.405	3.150	50	10		HGCARL
O=C([O-])c1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)[O-])c(O)c3)C2=O)cc1	ZINC000032707952	526361408	/nfs/dbraw/zinc/36/14/08/526361408.db2.gz	VRIRGMHDHGLVFP-VGOFMYFVSA-N	-2	0	401.421	3.194	50	10		HGCARL
O=C([O-])c1ccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1	ZINC000001806847	569053537	/nfs/dbraw/zinc/05/35/37/569053537.db2.gz	HXKDFHZVIKNBSQ-DFSFMLJYSA-N	-2	0	413.476	3.282	50	10		HGCARL
O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)SC2=S)c1	ZINC000002828013	560885524	/nfs/dbraw/zinc/88/55/24/560885524.db2.gz	IUCUQSZARKVCKI-AUWJEWJLSA-N	-2	0	402.409	3.404	50	10		HGCARL