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-])CCC1(CCC(=O)[O-])S(=O)(=O)CC(c2ccccc2)CS1(=O)=O	ZINC000003121876	557448420	/nfs/dbraw/zinc/44/84/20/557448420.db2.gz	YYYNLXHRWZQGMD-UHFFFAOYSA-N	-2	0	404.462	1.039	50	0		HDAARL
NC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000032962115	526858214	/nfs/dbraw/zinc/85/82/14/526858214.db2.gz	ZDYIQXNUWPRQDQ-UHFFFAOYSA-N	-2	0	409.489	1.949	50	0		HDAARL
O=C([O-])CCc1n[n-]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1=O	ZINC000005928278	557681116	/nfs/dbraw/zinc/68/11/16/557681116.db2.gz	PQJNYJYSDYNLMH-UHFFFAOYSA-N	-2	0	402.354	1.932	50	0		HDAARL
O=C(NCCCc1n[nH]c(=O)[n-]1)c1cccc([N-]S(=O)(=O)c2cccs2)c1	ZINC000072306796	558766105	/nfs/dbraw/zinc/76/61/05/558766105.db2.gz	WDWKFNQVSGGONH-UHFFFAOYSA-N	-2	0	407.477	1.323	50	0		HDAARL
CN(C)C(=O)Oc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(=O)[O-])cc1	ZINC000242687749	568732968	/nfs/dbraw/zinc/73/29/68/568732968.db2.gz	UUSBOLBYERBAEJ-UHFFFAOYSA-N	-2	0	421.431	1.362	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@@H+]3CCC[C@H]3C(=O)[O-])c2c1	ZINC000036357842	569149277	/nfs/dbraw/zinc/14/92/77/569149277.db2.gz	GFDJTZXIXGBLRK-YOEHRIQHSA-N	-2	0	403.391	1.646	50	0		HDAARL
COC(=O)c1nscc1[N-]S(=O)(=O)c1cc(OC)c(OC)c(C(=O)[O-])c1	ZINC000079075829	569426972	/nfs/dbraw/zinc/42/69/72/569426972.db2.gz	ZKNBDTITNHPKRR-UHFFFAOYSA-N	-2	0	402.406	1.446	50	0		HDAARL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000004691168	557581812	/nfs/dbraw/zinc/58/18/12/557581812.db2.gz	AMULABNONNOCBR-ONNFQVAWSA-N	-2	0	401.780	1.933	50	0		HDAARL
COc1cc(C(=O)[O-])cc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1OC	ZINC000072306288	558765612	/nfs/dbraw/zinc/76/56/12/558765612.db2.gz	WHPQMRGONSGPQS-UHFFFAOYSA-N	-3	0	411.388	1.666	50	0		HDAARL
O=C([O-])c1cc2c(cc1NS(=O)(=O)c1cc3c(c(C(=O)[O-])c1)OCCO3)OCO2	ZINC000095954771	568669113	/nfs/dbraw/zinc/66/91/13/568669113.db2.gz	YALIFSVMYDOLEW-UHFFFAOYSA-N	-2	0	423.355	1.384	50	0		HDAARL
Cc1cc(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3	ZINC000035686291	569050678	/nfs/dbraw/zinc/05/06/78/569050678.db2.gz	RKHLOBWGMQUJCW-ZDUSSCGKSA-N	-2	0	403.387	1.403	50	0		HDAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000001156979	569356754	/nfs/dbraw/zinc/35/67/54/569356754.db2.gz	STPNFWCLOASSPC-XNJGSVPQSA-N	-2	0	409.320	1.884	50	0		HDAARL
Cc1c(NC(=O)[C@H](C)S[C@@H](CC(=O)[O-])C(=O)[O-])c(=O)n(-c2ccccc2)n1C	ZINC000007777957	525857545	/nfs/dbraw/zinc/85/75/45/525857545.db2.gz	KVIRBVOGAIDMOT-AAEUAGOBSA-N	-2	0	407.448	1.473	50	0		HDAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000004269948	557533949	/nfs/dbraw/zinc/53/39/49/557533949.db2.gz	STPNFWCLOASSPC-PBFPGSCMSA-N	-2	0	409.320	1.884	50	0		HDAARL
O=C([O-])CCN1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2C1=O	ZINC000004695755	557582376	/nfs/dbraw/zinc/58/23/76/557582376.db2.gz	IODNZRUSDQKEQG-UHFFFAOYSA-N	-2	0	403.368	1.288	50	0		HDAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cnn(-c3ccccc3)n2)cc2c1OCCO2	ZINC000095454516	568616488	/nfs/dbraw/zinc/61/64/88/568616488.db2.gz	PGAAKRZXXHJOPW-UHFFFAOYSA-N	-2	0	402.388	1.538	50	0		HDAARL
O=C([O-])C[C@@H](SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)[O-]	ZINC000003299570	568875812	/nfs/dbraw/zinc/87/58/12/568875812.db2.gz	DKPZAGUPIXYZAL-CYBMUJFWSA-N	-2	0	416.477	1.071	50	0		HDAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000002118064	569284831	/nfs/dbraw/zinc/28/48/31/569284831.db2.gz	JAZGSIKIWRCTAH-KRWDZBQOSA-N	-2	0	424.837	1.345	50	0	biogenic	HDAARL
CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc12	ZINC000002122226	569285689	/nfs/dbraw/zinc/28/56/89/569285689.db2.gz	DOKGOTLIJGCLBU-AWEZNQCLSA-N	-2	0	405.403	1.867	50	0	biogenic	HDAARL
CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2P(=O)([O-])[O-])cc1	ZINC000002408551	569396338	/nfs/dbraw/zinc/39/63/38/569396338.db2.gz	UFUXUTUUJYIMDO-UHFFFAOYSA-N	-2	0	413.388	1.739	50	0		HDAARL
CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000008971806	571197194	/nfs/dbraw/zinc/19/71/94/571197194.db2.gz	LOLZNFODNBWLRJ-PKWAYOAASA-N	-2	0	420.422	1.263	50	0	biogenic	HDAARL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ccccc1NC(=O)C[C@@H]1SC(=O)[N-]C1=O	ZINC000017750924	558827890	/nfs/dbraw/zinc/82/78/90/558827890.db2.gz	AMUIADUYFTXQBJ-AOOOYVTPSA-N	-2	0	422.444	1.047	50	0		HDAARL
CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)CC1)C(=O)[O-]	ZINC000011692319	559186304	/nfs/dbraw/zinc/18/63/04/559186304.db2.gz	UDOHCOMMOSAQOZ-CRWXNKLISA-N	-2	0	400.476	1.022	50	0		HDAARL
Cc1nn(C)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000011923796	560775842	/nfs/dbraw/zinc/77/58/42/560775842.db2.gz	FMIDUDVGMBKIEF-UHFFFAOYSA-N	-2	0	413.506	1.787	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCC(C(=O)[O-])CC3)c2c1	ZINC000036352743	569147434	/nfs/dbraw/zinc/14/74/34/569147434.db2.gz	ZSVZXJZXKIDWPW-SFHVURJKSA-N	-2	0	417.418	1.894	50	0		HDAARL
Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036360063	569151351	/nfs/dbraw/zinc/15/13/51/569151351.db2.gz	IUZQXLURMOVEHX-GOSISDBHSA-N	-2	0	413.434	1.511	50	0		HDAARL
Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1C(=O)[O-]	ZINC000032735801	525667529	/nfs/dbraw/zinc/66/75/29/525667529.db2.gz	SPQXPJRUMCJWEW-UHFFFAOYSA-N	-2	0	418.493	1.332	50	0		HDAARL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ccc(NC(=O)C[C@H]2SC(=O)[N-]C2=O)cc1	ZINC000002688876	557368111	/nfs/dbraw/zinc/36/81/11/557368111.db2.gz	PYIMXIOUKFRAMV-NXEZZACHSA-N	-2	0	422.444	1.047	50	0		HDAARL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)nc(OC)n1	ZINC000003991776	557504326	/nfs/dbraw/zinc/50/43/26/557504326.db2.gz	VZBXLXMWJDBEBY-UHFFFAOYSA-N	-2	0	410.408	1.098	50	0		HDAARL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ccc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000016711884	558801820	/nfs/dbraw/zinc/80/18/20/558801820.db2.gz	PYIMXIOUKFRAMV-AOOOYVTPSA-N	-2	0	422.444	1.047	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C(=O)[O-])C1	ZINC000031820937	568933224	/nfs/dbraw/zinc/93/32/24/568933224.db2.gz	MIBVTHRQJZFVKN-ADLMAVQZSA-N	-2	0	417.418	1.894	50	0		HDAARL
NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)CCC(=O)[O-])ccc21	ZINC000031814453	526968806	/nfs/dbraw/zinc/96/88/06/526968806.db2.gz	GEGQVVXCKVUEFM-YOEHRIQHSA-N	-2	0	402.407	1.047	50	0		HDAARL
COCCOc1cc([N-]S(=O)(=O)c2c(C)noc2C)c(C(=O)[O-])cc1OC	ZINC000024148225	558590560	/nfs/dbraw/zinc/59/05/60/558590560.db2.gz	PYZJSAAEWVRCIX-UHFFFAOYSA-N	-2	0	400.409	1.824	50	0		HDAARL
CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1	ZINC000014162510	558626368	/nfs/dbraw/zinc/62/63/68/558626368.db2.gz	RQDSMCORMFAVCF-AWEZNQCLSA-N	-2	0	400.453	1.073	50	0		HDAARL
CC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)CC1)C(=O)[O-]	ZINC000005345393	560569771	/nfs/dbraw/zinc/56/97/71/560569771.db2.gz	UDOHCOMMOSAQOZ-XUXIUFHCSA-N	-2	0	400.476	1.022	50	0		HDAARL
Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036360062	569151385	/nfs/dbraw/zinc/15/13/85/569151385.db2.gz	IUZQXLURMOVEHX-SFHVURJKSA-N	-2	0	413.434	1.511	50	0		HDAARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@H]2C(=O)[O-])cc1	ZINC000012379548	558500214	/nfs/dbraw/zinc/50/02/14/558500214.db2.gz	OUXLSZIPAALAOZ-ZIAGYGMSSA-N	-2	0	400.840	1.683	50	0		HDAARL
CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2	ZINC000022990132	558529491	/nfs/dbraw/zinc/52/94/91/558529491.db2.gz	BKJNICWRFVOHOD-UHFFFAOYSA-N	-2	0	406.416	1.696	50	0		HDAARL
CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1	ZINC000014162513	558626412	/nfs/dbraw/zinc/62/64/12/558626412.db2.gz	RQDSMCORMFAVCF-CQSZACIVSA-N	-2	0	400.453	1.073	50	0		HDAARL
COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccn(CCc2ccccn2)n1	ZINC000058300398	558917737	/nfs/dbraw/zinc/91/77/37/558917737.db2.gz	NUBOKRDQRLWXRW-UHFFFAOYSA-N	-2	0	416.459	1.957	50	0		HDAARL
CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])(c2ccccc2)CC1	ZINC000005400311	560583326	/nfs/dbraw/zinc/58/33/26/560583326.db2.gz	QYTAKFXYUCTVEQ-HNNXBMFYSA-N	-2	0	420.462	1.999	50	0		HDAARL
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)[O-])[C@@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096319016	568727583	/nfs/dbraw/zinc/72/75/83/568727583.db2.gz	WRUHORRQWZLJMU-MOCULFSLSA-N	-3	0	409.441	1.981	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(=O)[O-])C1	ZINC000035585629	569046101	/nfs/dbraw/zinc/04/61/01/569046101.db2.gz	MIBVTHRQJZFVKN-VOJFVSQTSA-N	-2	0	417.418	1.894	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@@H+]3CCC[C@H]3C(=O)[O-])c2c1	ZINC000036357843	569149290	/nfs/dbraw/zinc/14/92/90/569149290.db2.gz	GFDJTZXIXGBLRK-WMLDXEAASA-N	-2	0	403.391	1.646	50	0		HDAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)NCC(=O)[O-])cc1	ZINC000003334114	557475913	/nfs/dbraw/zinc/47/59/13/557475913.db2.gz	RFQYDFUCFUAZRK-UHFFFAOYSA-N	-3	0	408.388	1.009	50	0		HDAARL
COc1ccccc1[C@@H]1[NH2+][C@H](C(=O)[O-])[C@@H]2C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12	ZINC000245247138	569055378	/nfs/dbraw/zinc/05/53/78/569055378.db2.gz	QEDAEDLVVRNFCM-YVSFHVDLSA-N	-2	0	410.382	1.297	50	0		HDAARL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)nc2Cl)cc1	ZINC000170617515	569248082	/nfs/dbraw/zinc/24/80/82/569248082.db2.gz	DESOUHDXRFLDBT-UHFFFAOYSA-N	-2	0	403.869	1.669	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@@H+]3CCC[C@@H](C(=O)[O-])C3)c2c1	ZINC000227177105	569040032	/nfs/dbraw/zinc/04/00/32/569040032.db2.gz	BDYRHOSXXUCBQZ-ZMZPIMSZSA-N	-2	0	417.418	1.894	50	0		HDAARL
COc1ccccc1[C@@H]1[NH2+][C@H](C(=O)[O-])[C@H]2C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12	ZINC000245247136	569055382	/nfs/dbraw/zinc/05/53/82/569055382.db2.gz	QEDAEDLVVRNFCM-QZWWFDLISA-N	-2	0	410.382	1.297	50	0		HDAARL
CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])ccc12	ZINC000011866787	559264316	/nfs/dbraw/zinc/26/43/16/559264316.db2.gz	XEQHKXXPOGVUJI-AWEZNQCLSA-N	-2	0	405.403	1.867	50	0		HDAARL
O=C([O-])CN1C(=O)S/C(=C\C=C2\SCCN2CCCS(=O)(=O)[O-])C1=S	ZINC000004013493	568933443	/nfs/dbraw/zinc/93/34/43/568933443.db2.gz	MYMKMLSKLNEZRI-WVFLHGFDSA-N	-2	0	424.547	1.619	50	0		HDAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3nccnc3C(=O)[O-])cc2)no1	ZINC000020421625	558361906	/nfs/dbraw/zinc/36/19/06/558361906.db2.gz	IVIKHBPSONQKHK-UHFFFAOYSA-N	-2	0	403.376	1.524	50	0		HDAARL
Cc1c(C(=O)[O-])sc2[nH]c(-c3cccc(S(=O)(=O)NCC(=O)[O-])c3)nc(=O)c12	ZINC000012788362	558464052	/nfs/dbraw/zinc/46/40/52/558464052.db2.gz	RBVXFMKOJNVUJR-UHFFFAOYSA-N	-2	0	423.428	1.021	50	0		HDAARL
O=C([O-])c1ccc2c(c1)C(=O)N(CCCN1C(=O)c3ccc(C(=O)[O-])cc3C1=O)C2=O	ZINC000013955223	558607374	/nfs/dbraw/zinc/60/73/74/558607374.db2.gz	PJSCJFVNADTHKW-UHFFFAOYSA-N	-2	0	422.349	1.365	50	0		HDAARL
Cn1c2ccc(C(=O)[O-])cc2s/c1=N\NS(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000013763800	558866080	/nfs/dbraw/zinc/86/60/80/558866080.db2.gz	OVMHQZRZCFPYQU-MSUUIHNZSA-N	-2	0	407.429	1.430	50	0		HDAARL
CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)[O-])[C@H](C)CC)CC1)C(=O)[O-]	ZINC000011692320	559186281	/nfs/dbraw/zinc/18/62/81/559186281.db2.gz	UDOHCOMMOSAQOZ-MQYQWHSLSA-N	-2	0	400.476	1.022	50	0		HDAARL
Cc1c(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cnn1-c1ccccn1	ZINC000078902635	560540624	/nfs/dbraw/zinc/54/06/24/560540624.db2.gz	QSHCASSVANRLPE-UHFFFAOYSA-N	-2	0	415.431	1.191	50	0		HDAARL
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)[O-])Oc3ccc(CC(=O)[O-])cc32)cc1	ZINC000005702961	560797921	/nfs/dbraw/zinc/79/79/21/560797921.db2.gz	MGTUUGJRYJNUPK-INIZCTEOSA-N	-2	0	407.400	1.363	50	0		HDAARL
Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036360570	569151864	/nfs/dbraw/zinc/15/18/64/569151864.db2.gz	FPCWPMOHFLBIOP-IBGZPJMESA-N	-2	0	413.434	1.361	50	0		HDAARL
NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)CCC(=O)[O-])cc21	ZINC000036367216	569152854	/nfs/dbraw/zinc/15/28/54/569152854.db2.gz	KVHIOPFTGLYRAW-YOEHRIQHSA-N	-2	0	402.407	1.047	50	0		HDAARL
CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)C1=O	ZINC000009112442	571223347	/nfs/dbraw/zinc/22/33/47/571223347.db2.gz	ZDQFTCQKWXQWGD-IBGZPJMESA-N	-2	0	416.459	1.755	50	0		HDAARL
COCCN1C(=O)c2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2C1=O	ZINC000004827744	557603641	/nfs/dbraw/zinc/60/36/41/557603641.db2.gz	IFUXXSOCLDSJJM-UHFFFAOYSA-N	-2	0	412.354	1.578	50	0		HDAARL
O=C([O-])CN1C(=O)S/C(=C/C=C2/SCCN2CCCS(=O)(=O)[O-])C1=S	ZINC000025559847	571315561	/nfs/dbraw/zinc/31/55/61/571315561.db2.gz	MYMKMLSKLNEZRI-YCRYFRDGSA-N	-2	0	424.547	1.619	50	0		HDAARL
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cn(C)nc3C)cc2)no1	ZINC000017088867	558817609	/nfs/dbraw/zinc/81/76/09/558817609.db2.gz	MXDIGHWOJOCSQP-UHFFFAOYSA-N	-2	0	411.465	1.627	50	0		HDAARL
Cc1nn(C)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccnc(C)n2)cc1	ZINC000017093090	558821513	/nfs/dbraw/zinc/82/15/13/558821513.db2.gz	NJDCCUWINXLOGS-UHFFFAOYSA-N	-2	0	422.492	1.429	50	0		HDAARL
Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)c1C(=O)[O-]	ZINC000012880313	569017925	/nfs/dbraw/zinc/01/79/25/569017925.db2.gz	IOGIWOKZBAGQNT-UHFFFAOYSA-N	-2	0	418.493	1.332	50	0		HDAARL
Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036352731	569147446	/nfs/dbraw/zinc/14/74/46/569147446.db2.gz	SPMCTLLDXDBLRW-GOSISDBHSA-N	-2	0	413.434	1.511	50	0		HDAARL
O=CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1	ZINC000036359341	569150673	/nfs/dbraw/zinc/15/06/73/569150673.db2.gz	FOJXNFNOQNAZQX-INIZCTEOSA-N	-2	0	424.251	1.388	50	0		HDAARL
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)c1F	ZINC000079066420	569426520	/nfs/dbraw/zinc/42/65/20/569426520.db2.gz	YXFCDNGMSUBJPL-UHFFFAOYSA-N	-2	0	411.367	1.658	50	0		HDAARL
COc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(OC)cc2)C(=O)[O-])cc1	ZINC000002583392	557358365	/nfs/dbraw/zinc/35/83/65/557358365.db2.gz	KWWCVCFQHGKOMI-HZPDHXFCSA-N	-2	0	418.354	1.624	50	0		HDAARL
CCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2O)cc1	ZINC000072313016	558838511	/nfs/dbraw/zinc/83/85/11/558838511.db2.gz	ZLWBKJKDANWHAW-UHFFFAOYSA-N	-2	0	414.461	1.580	50	0		HDAARL
COc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)c3ccc4ccccc4n3)c-2c1=O	ZINC000017835620	560729141	/nfs/dbraw/zinc/72/91/41/560729141.db2.gz	XHPDLJLDTWRXJI-MJGOQNOKSA-N	-2	0	400.394	1.944	50	0	biogenic	HDAARL
Cc1cc(O[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3	ZINC000004037732	568935745	/nfs/dbraw/zinc/93/57/45/568935745.db2.gz	FNGUNEPDUTVIBN-GWCFXTLKSA-N	-2	0	403.387	1.402	50	0	biogenic	HDAARL
Cn1cc(C(=O)[O-])c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1	ZINC000036617535	569208586	/nfs/dbraw/zinc/20/85/86/569208586.db2.gz	ADVPIJFAUMADOQ-UHFFFAOYSA-N	-2	0	407.433	1.628	50	0		HDAARL
CCCOc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	ZINC000079061851	569426463	/nfs/dbraw/zinc/42/64/63/569426463.db2.gz	IONCZAVVZLRTAX-UHFFFAOYSA-N	-2	0	414.461	1.622	50	0		HDAARL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)CCC(=O)[O-])ccc21	ZINC000031814448	526966514	/nfs/dbraw/zinc/96/65/14/526966514.db2.gz	GEGQVVXCKVUEFM-WMLDXEAASA-N	-2	0	402.407	1.047	50	0		HDAARL
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1ccc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000002688870	557368114	/nfs/dbraw/zinc/36/81/14/557368114.db2.gz	PYIMXIOUKFRAMV-UWVGGRQHSA-N	-2	0	422.444	1.047	50	0		HDAARL
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)c(OC)c1	ZINC000022990131	558529495	/nfs/dbraw/zinc/52/94/95/558529495.db2.gz	NMTDTAZEQNZSPZ-UHFFFAOYSA-N	-2	0	422.415	1.315	50	0		HDAARL
CCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000170591073	569240620	/nfs/dbraw/zinc/24/06/20/569240620.db2.gz	LOPSEZHRYVTVFL-UHFFFAOYSA-N	-2	0	414.461	1.956	50	0		HDAARL
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)[O-])[C@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000245285362	571223035	/nfs/dbraw/zinc/22/30/35/571223035.db2.gz	WRUHORRQWZLJMU-YOIRWDDOSA-N	-3	0	409.441	1.981	50	0		HDAARL
O=C([O-])c1ccc(CN2CCN(S(=O)(=O)c3ccc(C(=O)[O-])cc3)CC2)cc1	ZINC000048339720	568440117	/nfs/dbraw/zinc/44/01/17/568440117.db2.gz	VZUSFFAOFUCTTQ-UHFFFAOYSA-N	-2	0	404.444	1.590	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(=O)[O-])C1	ZINC000035585632	569046116	/nfs/dbraw/zinc/04/61/16/569046116.db2.gz	MIBVTHRQJZFVKN-BBATYDOGSA-N	-2	0	417.418	1.894	50	0		HDAARL
CCn1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1C(=O)[O-]	ZINC000089305648	569058375	/nfs/dbraw/zinc/05/83/75/569058375.db2.gz	VKHYIKBPNHOYMP-UHFFFAOYSA-N	-2	0	407.448	1.479	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@@H+]3CCC[C@H](C(=O)[O-])C3)c2c1	ZINC000036360362	569151465	/nfs/dbraw/zinc/15/14/65/569151465.db2.gz	BDYRHOSXXUCBQZ-VOJFVSQTSA-N	-2	0	417.418	1.894	50	0		HDAARL
CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)C1=O	ZINC000009112443	571223514	/nfs/dbraw/zinc/22/35/14/571223514.db2.gz	ZDQFTCQKWXQWGD-LJQANCHMSA-N	-2	0	416.459	1.755	50	0		HDAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2cnc(N3CCOCC3)c(C(=O)[O-])c2)c1	ZINC000035397688	132801473	/nfs/dbraw/zinc/80/14/73/132801473.db2.gz	ZPMZWGQUBATBFT-UHFFFAOYSA-N	-2	0	423.447	1.434	50	0		HDAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000004269946	557534071	/nfs/dbraw/zinc/53/40/71/557534071.db2.gz	STPNFWCLOASSPC-OGHNNQOOSA-N	-2	0	409.320	1.884	50	0		HDAARL
COc1ccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[O-])cc1	ZINC000021299503	558435194	/nfs/dbraw/zinc/43/51/94/558435194.db2.gz	KWWCVCFQHGKOMI-HOTGVXAUSA-N	-2	0	418.354	1.624	50	0		HDAARL
CCCNc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1	ZINC000026540818	558662955	/nfs/dbraw/zinc/66/29/55/558662955.db2.gz	SKNFYWMPUKGZPE-UHFFFAOYSA-N	-2	0	419.506	1.716	50	0		HDAARL
O=C([O-])CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)[n-]c1=O	ZINC000003407717	568897522	/nfs/dbraw/zinc/89/75/22/568897522.db2.gz	UCVCAHPNPUXPBC-UHFFFAOYSA-N	-2	0	413.253	1.675	50	0		HDAARL
Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036352730	569147418	/nfs/dbraw/zinc/14/74/18/569147418.db2.gz	SPMCTLLDXDBLRW-SFHVURJKSA-N	-2	0	413.434	1.511	50	0		HDAARL
CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000009059070	132227925	/nfs/dbraw/zinc/22/79/25/132227925.db2.gz	BOMAQNJZPPSAGY-WBMJQRKESA-N	-2	0	420.422	1.263	50	0	biogenic	HDAARL
CCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)cc1	ZINC000032759726	519979756	/nfs/dbraw/zinc/97/97/56/519979756.db2.gz	QACRSFYNPLARGX-UHFFFAOYSA-N	-2	0	404.491	1.935	50	0		HDAARL
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000245285361	525866845	/nfs/dbraw/zinc/86/68/45/525866845.db2.gz	WRUHORRQWZLJMU-ILMHXZGMSA-N	-3	0	409.441	1.981	50	0		HDAARL
O=C([O-])C[C@H](SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)[O-]	ZINC000003299568	568875732	/nfs/dbraw/zinc/87/57/32/568875732.db2.gz	DKPZAGUPIXYZAL-ZDUSSCGKSA-N	-2	0	416.477	1.071	50	0		HDAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)c(S(N)(=O)=O)c1	ZINC000013079378	569408798	/nfs/dbraw/zinc/40/87/98/569408798.db2.gz	JAZOTZPKOYXABA-UHFFFAOYSA-N	-2	0	400.434	1.150	50	0		HDAARL
O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)cc1	ZINC000006471595	571317464	/nfs/dbraw/zinc/31/74/64/571317464.db2.gz	FCGICWBCSQZERW-XCVCLJGOSA-N	-2	0	404.400	1.400	50	0		HDAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCOCC1	ZINC000022960465	558528059	/nfs/dbraw/zinc/52/80/59/558528059.db2.gz	HUGLTZIYJBUHKK-UHFFFAOYSA-N	-2	0	420.443	1.667	50	0		HDAARL
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)[O-])Oc3ccc(CC(=O)[O-])cc32)cc1	ZINC000005702954	560797807	/nfs/dbraw/zinc/79/78/07/560797807.db2.gz	MGTUUGJRYJNUPK-MRXNPFEDSA-N	-2	0	407.400	1.363	50	0		HDAARL
O=P([O-])([O-])c1ccccc1NCCCCCNc1ccccc1P(=O)([O-])[O-]	ZINC000002770450	568931987	/nfs/dbraw/zinc/93/19/87/568931987.db2.gz	LSBKBUCTOTZUSC-UHFFFAOYSA-N	-4	0	414.335	1.987	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C(=O)[O-])C1	ZINC000031820941	568933183	/nfs/dbraw/zinc/93/31/83/568933183.db2.gz	MIBVTHRQJZFVKN-ZMZPIMSZSA-N	-2	0	417.418	1.894	50	0		HDAARL
Cc1cc(O[C@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c2c3c(c(=O)oc2c1)CCC3	ZINC000004037745	568935695	/nfs/dbraw/zinc/93/56/95/568935695.db2.gz	FNGUNEPDUTVIBN-MFKMUULPSA-N	-2	0	403.387	1.402	50	0	biogenic	HDAARL
Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036360571	569151826	/nfs/dbraw/zinc/15/18/26/569151826.db2.gz	FPCWPMOHFLBIOP-LJQANCHMSA-N	-2	0	413.434	1.361	50	0		HDAARL
Cc1c2ccc(O)c(C)c2oc(=O)c1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	ZINC000002104999	569282183	/nfs/dbraw/zinc/28/21/83/569282183.db2.gz	NLAOMFVGKOTUSH-AWEZNQCLSA-N	-2	0	419.434	1.066	50	0	biogenic	HDAARL
CCCN1C(=O)N=NC1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013394326	558531178	/nfs/dbraw/zinc/53/11/78/558531178.db2.gz	ROUVUBIBVCENTC-AWEZNQCLSA-N	-2	0	403.464	1.779	50	0		HDAARL
O=C([N-]S(=O)(=O)c1[n-]cc2c1CCS2(=O)=O)c1ccc(OC(F)(F)F)cc1	ZINC000253415791	569367075	/nfs/dbraw/zinc/36/70/75/569367075.db2.gz	QUNNWSHDENWATO-UHFFFAOYSA-N	-2	0	424.378	1.362	50	0		HDAARL
O=S(=O)([N-]c1nonc1[N-]S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	ZINC000000784773	557079967	/nfs/dbraw/zinc/07/99/67/557079967.db2.gz	AXJPMLMDTSJXGF-UHFFFAOYSA-N	-2	0	416.387	1.949	50	0		HDAARL
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1ccccc1NC(=O)C[C@@H]1SC(=O)[N-]C1=O	ZINC000001902850	557295396	/nfs/dbraw/zinc/29/53/96/557295396.db2.gz	AMUIADUYFTXQBJ-UWVGGRQHSA-N	-2	0	422.444	1.047	50	0		HDAARL
O=C([O-])c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000011859298	558289734	/nfs/dbraw/zinc/28/97/34/558289734.db2.gz	STPNFWCLOASSPC-AHIWAGSCSA-N	-2	0	409.320	1.884	50	0		HDAARL
O=C([O-])CN1C(=O)C2=C(c3ccccc3)N(CC(=O)[O-])C(=O)C2=C1c1ccccc1	ZINC000221765322	559173867	/nfs/dbraw/zinc/17/38/67/559173867.db2.gz	KOWRWVZFXQEPIL-UHFFFAOYSA-N	-2	0	404.378	1.663	50	0		HDAARL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1cccc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)c1	ZINC000018067638	560774592	/nfs/dbraw/zinc/77/45/92/560774592.db2.gz	VVJGPLGLUAQUKZ-AOOOYVTPSA-N	-2	0	422.444	1.047	50	0		HDAARL
O=C([O-])c1ccc(CN2CCN(S(=O)(=O)c3cccc(C(=O)[O-])c3)CC2)cc1	ZINC000048339740	568440121	/nfs/dbraw/zinc/44/01/21/568440121.db2.gz	OSQFJOIXTUZXNH-UHFFFAOYSA-N	-2	0	404.444	1.590	50	0		HDAARL
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1cccc(NC(=O)C[C@@H]2SC(=O)[N-]C2=O)c1	ZINC000001857821	568838647	/nfs/dbraw/zinc/83/86/47/568838647.db2.gz	VVJGPLGLUAQUKZ-UWVGGRQHSA-N	-2	0	422.444	1.047	50	0		HDAARL
CN(C)S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1	ZINC000012525935	568842863	/nfs/dbraw/zinc/84/28/63/568842863.db2.gz	UORICRVTNYDJIK-UHFFFAOYSA-N	-2	0	400.434	1.142	50	0		HDAARL
Cc1c(NC(=O)[C@@H](C)S[C@H](CC(=O)[O-])C(=O)[O-])c(=O)n(-c2ccccc2)n1C	ZINC000007777958	569308807	/nfs/dbraw/zinc/30/88/07/569308807.db2.gz	KVIRBVOGAIDMOT-DGCLKSJQSA-N	-2	0	407.448	1.473	50	0		HDAARL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ccccc1NC(=O)C[C@H]1SC(=O)[N-]C1=O	ZINC000001902861	557295502	/nfs/dbraw/zinc/29/55/02/557295502.db2.gz	AMUIADUYFTXQBJ-NXEZZACHSA-N	-2	0	422.444	1.047	50	0		HDAARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])cc1	ZINC000012379546	558500163	/nfs/dbraw/zinc/50/01/63/558500163.db2.gz	OUXLSZIPAALAOZ-UONOGXRCSA-N	-2	0	400.840	1.683	50	0		HDAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C	ZINC000011865468	559263820	/nfs/dbraw/zinc/26/38/20/559263820.db2.gz	JAZGSIKIWRCTAH-QGZVFWFLSA-N	-2	0	424.837	1.345	50	0		HDAARL
COc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC)cc2)C(=O)[O-])cc1	ZINC000021991938	560890806	/nfs/dbraw/zinc/89/08/06/560890806.db2.gz	KWWCVCFQHGKOMI-IYBDPMFKSA-N	-2	0	418.354	1.624	50	0		HDAARL
Cc1c(NC(=O)[C@H](C)S[C@H](CC(=O)[O-])C(=O)[O-])c(=O)n(-c2ccccc2)n1C	ZINC000007777959	569308831	/nfs/dbraw/zinc/30/88/31/569308831.db2.gz	KVIRBVOGAIDMOT-WCQYABFASA-N	-2	0	407.448	1.473	50	0		HDAARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@@H]2C(=O)[O-])cc1	ZINC000012379547	558500150	/nfs/dbraw/zinc/50/01/50/558500150.db2.gz	OUXLSZIPAALAOZ-KBPBESRZSA-N	-2	0	400.840	1.683	50	0		HDAARL
COc1cc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1OC	ZINC000013460248	558533057	/nfs/dbraw/zinc/53/30/57/558533057.db2.gz	NZCQUHQGFPWKKT-UHFFFAOYSA-N	-2	0	424.387	1.646	50	0		HDAARL
CC1CCN(S(=O)(=O)c2ccc(SCC(=O)[O-])c(NCC(=O)[O-])c2)CC1	ZINC000004668697	558876957	/nfs/dbraw/zinc/87/69/57/558876957.db2.gz	LZOLVKNETQVJJA-UHFFFAOYSA-N	-2	0	402.494	1.780	50	0		HDAARL
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@]2(CC(=O)[O-])C(=O)[O-])cc1	ZINC000096319014	568727499	/nfs/dbraw/zinc/72/74/99/568727499.db2.gz	WRUHORRQWZLJMU-HSOHIQCKSA-N	-3	0	409.441	1.981	50	0		HDAARL
O=C([O-])c1nccnc1C(=O)Nc1ccc(NC(=O)c2nccnc2C(=O)[O-])cc1	ZINC000002026809	569066829	/nfs/dbraw/zinc/06/68/29/569066829.db2.gz	HFWUYFBJPBNDMY-UHFFFAOYSA-N	-2	0	408.330	1.168	50	0		HDAARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C(=O)C=C([O-])c2ccc(C)cc2)cc1	ZINC000820585296	1075615723	/nfs/dbraw/zinc/61/57/23/1075615723.db2.gz	WJTGABLZXCXTRB-UHFFFAOYSA-N	-2	0	402.428	1.600	50	0		HDAARL
COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)n1	ZINC000009113597	557824350	/nfs/dbraw/zinc/82/43/50/557824350.db2.gz	VQCCSICMKXUKPF-UHFFFAOYSA-N	-2	0	410.408	1.098	50	0		HDAARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(Cl)=CC[C@H]2C(=O)[O-])cc1	ZINC000012379549	558500182	/nfs/dbraw/zinc/50/01/82/558500182.db2.gz	OUXLSZIPAALAOZ-KGLIPLIRSA-N	-2	0	400.840	1.683	50	0		HDAARL
Cc1c(OCc2nnn[n-]2)ccc2c(C)c(CCC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc12	ZINC000013555528	558540032	/nfs/dbraw/zinc/54/00/32/558540032.db2.gz	WLSWIUZMNWXKLY-NSHDSACASA-N	-2	0	415.406	1.024	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCC(C(=O)[O-])CC1	ZINC000031818838	568932633	/nfs/dbraw/zinc/93/26/33/568932633.db2.gz	PACZJPSXVMHMOB-GOSISDBHSA-N	-2	0	417.418	1.894	50	0		HDAARL
NC(=O)[C@@H]1CCCN1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)CCC(=O)[O-])cc21	ZINC000036367218	569152870	/nfs/dbraw/zinc/15/28/70/569152870.db2.gz	KVHIOPFTGLYRAW-WMLDXEAASA-N	-2	0	402.407	1.047	50	0		HDAARL
CC(C)(C)c1nc(CC(=O)[N-]S(=O)(=O)c2[n-]cc3c2CCS3(=O)=O)cs1	ZINC000225386798	568633277	/nfs/dbraw/zinc/63/32/77/568633277.db2.gz	KTYDSIAWGVJRNL-UHFFFAOYSA-N	-2	0	417.534	1.146	50	0		HDAARL
COC(=O)c1cc(S(=O)(=O)[N-]c2cccc(F)c2C(=O)[O-])c(C(=O)OC)s1	ZINC000225534132	568648301	/nfs/dbraw/zinc/64/83/01/568648301.db2.gz	VRUOCCYJXXVEEN-UHFFFAOYSA-N	-2	0	417.392	1.959	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@@H+]3CCC[C@@H](C(=O)[O-])C3)c2c1	ZINC000227177116	569040018	/nfs/dbraw/zinc/04/00/18/569040018.db2.gz	BDYRHOSXXUCBQZ-ADLMAVQZSA-N	-2	0	417.418	1.894	50	0		HDAARL
Cc1c(NC(=O)[C@@H](C)S[C@@H](CC(=O)[O-])C(=O)[O-])c(=O)n(-c2ccccc2)n1C	ZINC000007777956	569308837	/nfs/dbraw/zinc/30/88/37/569308837.db2.gz	KVIRBVOGAIDMOT-YPMHNXCESA-N	-2	0	407.448	1.473	50	0		HDAARL
CCOc1ccc(/C=C\C(=O)[N-]S(=O)(=O)c2[n-]cc3c2CCS3(=O)=O)cc1	ZINC000606442302	1075981904	/nfs/dbraw/zinc/98/19/04/1075981904.db2.gz	TVSIOKSFKBPCPH-YVMONPNESA-N	-2	0	410.473	1.262	50	0		HDAARL
Cc1c(OCc2nnn[n-]2)ccc2c(C)c(CCC(=O)N[C@H](C)C(=O)[O-])c(=O)oc12	ZINC000016020660	569025835	/nfs/dbraw/zinc/02/58/35/569025835.db2.gz	WLSWIUZMNWXKLY-LLVKDONJSA-N	-2	0	415.406	1.024	50	0		HDAARL
Cc1ccc2cccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)[N-]S4(=O)=O)c2n1	ZINC000253424762	569368089	/nfs/dbraw/zinc/36/80/89/569368089.db2.gz	KITOKGWTRHBVTE-UHFFFAOYSA-N	-2	0	403.441	1.776	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCC(C(=O)[O-])CC3)c2c1	ZINC000036352745	569147422	/nfs/dbraw/zinc/14/74/22/569147422.db2.gz	ZSVZXJZXKIDWPW-GOSISDBHSA-N	-2	0	417.418	1.894	50	0		HDAARL
O=CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1	ZINC000036359342	569150688	/nfs/dbraw/zinc/15/06/88/569150688.db2.gz	FOJXNFNOQNAZQX-MRXNPFEDSA-N	-2	0	424.251	1.388	50	0		HDAARL
NS(=O)(=O)c1ccc([O-])c(N2C(=O)c3cccc4c(C(=O)[O-])ccc(c43)C2=O)c1	ZINC000008426080	132330036	/nfs/dbraw/zinc/33/00/36/132330036.db2.gz	BMEJTIQSHFWIAP-UHFFFAOYSA-N	-2	0	412.379	1.692	50	0		HDAARL
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000012347386	568493739	/nfs/dbraw/zinc/49/37/39/568493739.db2.gz	KTWTXFDXMKSBPY-UHFFFAOYSA-N	-2	0	406.420	1.090	50	0		HDAARL
COc1cc(S(=O)(=O)[N-]c2cnn(-c3ccccc3)n2)cc(C(=O)[O-])c1OC	ZINC000095454515	568616343	/nfs/dbraw/zinc/61/63/43/568616343.db2.gz	AYCCAEVEAVRQTN-UHFFFAOYSA-N	-2	0	404.404	1.784	50	0		HDAARL
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1cccc(NC(=O)C[C@H]2SC(=O)[N-]C2=O)c1	ZINC000001857826	568838606	/nfs/dbraw/zinc/83/86/06/568838606.db2.gz	VVJGPLGLUAQUKZ-NXEZZACHSA-N	-2	0	422.444	1.047	50	0		HDAARL
CC(C)Oc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	ZINC000084621999	568953371	/nfs/dbraw/zinc/95/33/71/568953371.db2.gz	NRMPDWXYZCWNID-UHFFFAOYSA-N	-2	0	414.461	1.620	50	0		HDAARL
CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000008972180	571197538	/nfs/dbraw/zinc/19/75/38/571197538.db2.gz	ROOIHMQFVDXKHU-STQMWFEESA-N	-2	0	420.422	1.263	50	0	biogenic	HDAARL
CN(C)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2O)c1	ZINC000072313008	558838440	/nfs/dbraw/zinc/83/84/40/558838440.db2.gz	PVPKLTIXGDIEBZ-UHFFFAOYSA-N	-2	0	400.434	1.142	50	0		HDAARL
CCOC(=O)c1cc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cn1C	ZINC000072306283	559147351	/nfs/dbraw/zinc/14/73/51/559147351.db2.gz	YIVAJFXJJZMJLL-UHFFFAOYSA-N	-2	0	410.404	1.472	50	0		HDAARL
O=C([N-]C1=NCCS1)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]C1=NCCS1	ZINC000005290349	560562780	/nfs/dbraw/zinc/56/27/80/560562780.db2.gz	YADFOVMHUBCPJV-UHFFFAOYSA-N	-2	0	408.349	1.330	50	0		HDAARL
Cc1cc(O[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c2c(c1)oc(=O)c1c2CCCC1	ZINC000035686292	569050697	/nfs/dbraw/zinc/05/06/97/569050697.db2.gz	NFCGHVSCSNTQMF-FZMZJTMJSA-N	-2	0	417.414	1.792	50	0		HDAARL
CO/C(=C\c1ccc(N)cc1S(=O)(=O)[O-])c1ccc(N)cc1S(=O)(=O)[O-]	ZINC000016662381	558798337	/nfs/dbraw/zinc/79/83/37/558798337.db2.gz	FOFLKCVPKODZOR-MLPAPPSSSA-N	-2	0	400.434	1.489	50	0		HDAARL
COCCOc1ccc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cc1C(=O)[O-]	ZINC000096011296	568604263	/nfs/dbraw/zinc/60/42/63/568604263.db2.gz	YHEDJUNFEWHPCF-UHFFFAOYSA-N	-2	0	412.376	1.825	50	0		HDAARL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N(C)C)ccc1O	ZINC000012521348	568841902	/nfs/dbraw/zinc/84/19/02/568841902.db2.gz	PIUCDQHPXLENSW-UHFFFAOYSA-N	-2	0	414.461	1.450	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCC(C(=O)[O-])CC1	ZINC000031818842	568932655	/nfs/dbraw/zinc/93/26/55/568932655.db2.gz	PACZJPSXVMHMOB-SFHVURJKSA-N	-2	0	417.418	1.894	50	0		HDAARL
Cc1cc(O[C@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c2c(c1)oc(=O)c1c2CCCC1	ZINC000035686293	569050690	/nfs/dbraw/zinc/05/06/90/569050690.db2.gz	NFCGHVSCSNTQMF-RISCZKNCSA-N	-2	0	417.414	1.792	50	0		HDAARL
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@@H+]3CCC[C@H](C(=O)[O-])C3)c2c1	ZINC000036360363	569151476	/nfs/dbraw/zinc/15/14/76/569151476.db2.gz	BDYRHOSXXUCBQZ-BBATYDOGSA-N	-2	0	417.418	1.894	50	0		HDAARL