smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)n1	ZINC000013250530	556500710	/nfs/dbraw/zinc/50/07/10/556500710.db2.gz	RQRFFPJXFOYGDK-SJORKVTESA-N	-2	0	430.486	2.500	50	0		IEAARL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)ncn1	ZINC000017098795	556663697	/nfs/dbraw/zinc/66/36/97/556663697.db2.gz	OCMGHJQQJHVDQY-CABCVRRESA-N	-2	0	434.474	2.116	50	0		IEAARL
CSCC[C@H](NC(=O)c1ccccc1C(=O)[O-])C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000012938710	568867809	/nfs/dbraw/zinc/86/78/09/568867809.db2.gz	CMXRZMDGDXJJDX-KRWDZBQOSA-N	-2	0	430.482	2.251	50	0		IEAARL
C[C@@H](Oc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001737600	568889371	/nfs/dbraw/zinc/88/93/71/568889371.db2.gz	COHGIZCCOYJYPA-SJKOYZFVSA-N	-2	0	425.393	2.271	50	0	biogenic	IEAARL
O=C([O-])[C@H](c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000036358205	569085049	/nfs/dbraw/zinc/08/50/49/569085049.db2.gz	AISBDOYXQQYBGB-CLCXKQKWSA-N	-2	0	427.457	2.231	50	0		IEAARL
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036358224	569085058	/nfs/dbraw/zinc/08/50/58/569085058.db2.gz	PPZPBTGNRCAQAG-HXUWFJFHSA-N	-2	0	426.473	2.425	50	0		IEAARL
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000170591074	569140931	/nfs/dbraw/zinc/14/09/31/569140931.db2.gz	ZFUBLCOPNYRLPH-UHFFFAOYSA-N	-2	0	428.488	2.346	50	0		IEAARL
O=S(=O)(Cc1noc2ccccc21)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000096124206	569385490	/nfs/dbraw/zinc/38/54/90/569385490.db2.gz	KJXVWWNLWSTCIQ-UHFFFAOYSA-N	-2	0	445.482	2.361	50	0		IEAARL
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000035397405	520587203	/nfs/dbraw/zinc/58/72/03/520587203.db2.gz	COUBQWSAQKEHGN-UHFFFAOYSA-N	-2	0	439.515	2.422	50	0		IEAARL
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])C1	ZINC000035397287	521122621	/nfs/dbraw/zinc/12/26/21/521122621.db2.gz	QORCGYYGILPHRB-GFCCVEGCSA-N	-2	0	439.515	2.422	50	0		IEAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156147	556078553	/nfs/dbraw/zinc/07/85/53/556078553.db2.gz	CUOFGCXRXKCHRG-SJORKVTESA-N	-2	0	430.486	2.500	50	0		IEAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156148	556078598	/nfs/dbraw/zinc/07/85/98/556078598.db2.gz	CUOFGCXRXKCHRG-IRXDYDNUSA-N	-2	0	430.486	2.500	50	0		IEAARL
COC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3nccs3)c2)o1	ZINC000072313001	556688370	/nfs/dbraw/zinc/68/83/70/556688370.db2.gz	XHQSMLAJDHUEGB-UHFFFAOYSA-N	-2	0	443.484	2.124	50	0		IEAARL
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(C(=O)OC(C)(C)C)CC1)cn2CC(=O)[O-]	ZINC000036356859	569084472	/nfs/dbraw/zinc/08/44/72/569084472.db2.gz	DNUDWYFJFZDQSU-LJQANCHMSA-N	-2	0	447.488	2.413	50	0		IEAARL
O=C([O-])Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](C(=O)[O-])O2	ZINC000006183062	132276715	/nfs/dbraw/zinc/27/67/15/132276715.db2.gz	LLRVIIZNKCRMGG-OAHLLOKOSA-N	-2	0	445.371	2.373	50	0		IEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2-n2cncn2)c1OC	ZINC000012520861	521933884	/nfs/dbraw/zinc/93/38/84/521933884.db2.gz	XZCNWBADZDJWMR-BQYQJAHWSA-N	-2	0	430.442	2.183	50	0		IEAARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)n1	ZINC000013250537	556500649	/nfs/dbraw/zinc/50/06/49/556500649.db2.gz	RQRFFPJXFOYGDK-DLBZAZTESA-N	-2	0	430.486	2.500	50	0		IEAARL
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C([O-])=C1C(=O)Nc2ccccc21	ZINC000102232471	557315145	/nfs/dbraw/zinc/31/51/45/557315145.db2.gz	MFPNPSMNBSFDGQ-HNNXBMFYSA-N	-2	0	442.478	2.187	50	0		IEAARL
C[C@H](Oc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001737596	568889401	/nfs/dbraw/zinc/88/94/01/568889401.db2.gz	COHGIZCCOYJYPA-YVEFUNNKSA-N	-2	0	425.393	2.271	50	0	biogenic	IEAARL
Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-]	ZINC000009611546	569552738	/nfs/dbraw/zinc/55/27/38/569552738.db2.gz	ICLWXCBUZJOSPT-UHFFFAOYSA-N	-2	0	432.454	2.248	50	0		IEAARL
COc1cc([N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)c(C(=O)[O-])cc1OC	ZINC000069515578	522754634	/nfs/dbraw/zinc/75/46/34/522754634.db2.gz	VQHQBGMULBNJSD-UHFFFAOYSA-N	-2	0	426.834	2.351	50	0		IEAARL
COCCOc1cc([N-]S(=O)(=O)c2ccsc2C(=O)OC)c(C(=O)[O-])cc1OC	ZINC000022835963	524041215	/nfs/dbraw/zinc/04/12/15/524041215.db2.gz	JKHMXMKSHXWCBP-UHFFFAOYSA-N	-2	0	445.471	2.068	50	0		IEAARL
O=C([O-])CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)[O-])c(O)c2)cc1O	ZINC000002934761	555864529	/nfs/dbraw/zinc/86/45/29/555864529.db2.gz	GBSPAAIKAICREH-UHFFFAOYSA-N	-2	0	430.413	2.295	50	0		IEAARL
CCOc1ccc(C(C2C(=O)N=C(SC)N=C2[O-])C2C(=O)N=C(SC)N=C2[O-])cc1	ZINC000008716670	556202441	/nfs/dbraw/zinc/20/24/41/556202441.db2.gz	OVZPTLMOADEJCN-UHFFFAOYSA-N	-2	0	448.526	2.287	50	0		IEAARL
COc1ccc(CCNC(=O)c2c([O-])c3ccccc3n(CCC(=O)[O-])c2=O)cc1OC	ZINC000170624760	569148132	/nfs/dbraw/zinc/14/81/32/569148132.db2.gz	ZJEIQTIODZABLT-UHFFFAOYSA-N	-2	0	440.452	2.172	50	0		IEAARL
Cc1c2cc3c(cc2oc(=O)c1CC(=O)N(CC(=O)[O-])CC(=O)[O-])oc1c3CCCC1	ZINC000002104788	569180194	/nfs/dbraw/zinc/18/01/94/569180194.db2.gz	RGLBSMPQRNWXDO-UHFFFAOYSA-N	-2	0	427.409	2.267	50	0	biogenic	IEAARL
Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cnc1Cl	ZINC000095445367	569367208	/nfs/dbraw/zinc/36/72/08/569367208.db2.gz	GKIOSNIFMNGOBA-UHFFFAOYSA-N	-2	0	445.935	2.497	50	0		IEAARL
O=C([O-])C[C@@H](C(=O)[O-])c1ccc(OCCOc2ccc([C@H](CC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000012285472	527625044	/nfs/dbraw/zinc/62/50/44/527625044.db2.gz	HCPDOMFJPYSCGA-HDICACEKSA-N	-4	0	446.408	2.430	50	0	biogenic	IEAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCC(F)(F)F	ZINC000013032542	556442926	/nfs/dbraw/zinc/44/29/26/556442926.db2.gz	FGJFHOCNOIPVTN-UHFFFAOYSA-N	-2	0	432.376	2.486	50	0		IEAARL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)ncn1	ZINC000017098796	556663735	/nfs/dbraw/zinc/66/37/35/556663735.db2.gz	OCMGHJQQJHVDQY-GJZGRUSLSA-N	-2	0	434.474	2.116	50	0		IEAARL
Cc1c(Br)cc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)c1ccccc1F	ZINC000084028334	557137493	/nfs/dbraw/zinc/13/74/93/557137493.db2.gz	QKSLOMXEBRMHHF-UHFFFAOYSA-N	-2	0	431.239	2.218	50	0		IEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CC2)c1OC	ZINC000035388119	521934036	/nfs/dbraw/zinc/93/40/36/521934036.db2.gz	KQTSBOPQQVGHLF-JXMROGBWSA-N	-2	0	446.481	2.495	50	0		IEAARL
CCc1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccnc3)cc2)s1	ZINC000253432257	556697522	/nfs/dbraw/zinc/69/75/22/556697522.db2.gz	XLYKVQKBHAHCEY-UHFFFAOYSA-N	-2	0	425.517	2.097	50	0		IEAARL
COC(=O)c1sc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)c(C(=O)OC)c1C	ZINC000023882332	557123118	/nfs/dbraw/zinc/12/31/18/557123118.db2.gz	ZRHLWJBUSBSOOK-UHFFFAOYSA-N	-2	0	427.456	2.058	50	0		IEAARL
CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1	ZINC000011615787	557211886	/nfs/dbraw/zinc/21/18/86/557211886.db2.gz	ITFMRKATSRWQQC-UHFFFAOYSA-N	-2	0	442.515	2.225	50	0		IEAARL
CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1	ZINC000009662392	562974823	/nfs/dbraw/zinc/97/48/23/562974823.db2.gz	TXCOMAHSEIWNSR-UHFFFAOYSA-N	-2	0	442.515	2.225	50	0		IEAARL
COc1ccc(S(=O)(=O)[N-]c2cccc3c[nH]nc32)c([N-]S(=O)(=O)C(F)F)c1	ZINC000089432844	568924828	/nfs/dbraw/zinc/92/48/28/568924828.db2.gz	NNPATEJNNDWCHQ-UHFFFAOYSA-N	-2	0	432.430	2.337	50	0		IEAARL
COc1cc(OC)c([N-]S(=O)(=O)c2cnc3c(Cl)c(C)nn3c2)c(C(=O)[O-])c1	ZINC000089534520	568936473	/nfs/dbraw/zinc/93/64/73/568936473.db2.gz	YNEGMRGVSOEQMM-UHFFFAOYSA-N	-2	0	426.838	2.207	50	0		IEAARL
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(C(=O)OC(C)(C)C)CC1)cn2CC(=O)[O-]	ZINC000036356858	569084434	/nfs/dbraw/zinc/08/44/34/569084434.db2.gz	DNUDWYFJFZDQSU-IBGZPJMESA-N	-2	0	447.488	2.413	50	0		IEAARL
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(=O)[O-])cc1	ZINC000021298097	518593686	/nfs/dbraw/zinc/59/36/86/518593686.db2.gz	BTGNGJJLZOIYID-UHFFFAOYSA-N	-2	0	434.470	2.253	50	0	world	IEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c(c2)NC(=O)[C@H](C)O3)c1OC	ZINC000012526042	521934113	/nfs/dbraw/zinc/93/41/13/521934113.db2.gz	UIXRHHMHZQEMEY-ZPMKCOPCSA-N	-2	0	448.453	2.322	50	0		IEAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@@H]1CCCO1	ZINC000013032574	556442842	/nfs/dbraw/zinc/44/28/42/556442842.db2.gz	BCZZXWFBOHNXGD-AWEZNQCLSA-N	-2	0	434.470	2.103	50	0		IEAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@H]1CCCO1	ZINC000013032576	556442911	/nfs/dbraw/zinc/44/29/11/556442911.db2.gz	BCZZXWFBOHNXGD-CQSZACIVSA-N	-2	0	434.470	2.103	50	0		IEAARL
O=C([O-])c1c(F)cc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F	ZINC000072301106	568619078	/nfs/dbraw/zinc/61/90/78/568619078.db2.gz	TTYJZUGYYRRSJL-UHFFFAOYSA-N	-2	0	446.453	2.248	50	0		IEAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)n1	ZINC000002266890	569216319	/nfs/dbraw/zinc/21/63/19/569216319.db2.gz	BNGINYHKZRZOGX-UHFFFAOYSA-N	-2	0	438.421	2.085	50	0		IEAARL
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000008870674	569480620	/nfs/dbraw/zinc/48/06/20/569480620.db2.gz	CDJMFPAPGHGQCX-UHFFFAOYSA-N	-2	0	442.515	2.225	50	0		IEAARL
O=C([O-])[C@H](c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000036358206	569085017	/nfs/dbraw/zinc/08/50/17/569085017.db2.gz	AISBDOYXQQYBGB-KHYOSLBOSA-N	-2	0	427.457	2.231	50	0		IEAARL
COc1cc(Br)c(S(=O)(=O)[N-]c2c(C)cccc2C(N)=O)cc1C(=O)[O-]	ZINC000089688854	569161199	/nfs/dbraw/zinc/16/11/99/569161199.db2.gz	WHOMXMXKBLNAGZ-UHFFFAOYSA-N	-2	0	443.275	2.364	50	0		IEAARL
COC(=O)c1ccc(O)cc1[N-]S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1	ZINC000253425045	569267105	/nfs/dbraw/zinc/26/71/05/569267105.db2.gz	OCYDILJHTIXIPC-UHFFFAOYSA-N	-2	0	430.232	2.440	50	0		IEAARL
O=C([O-])c1ccc2c(c1)OCCOCCOc1ccc(C(=O)[O-])cc1OCCOCCO2	ZINC000008955172	569490098	/nfs/dbraw/zinc/49/00/98/569490098.db2.gz	VFENAQUOQTTXDM-UHFFFAOYSA-N	-2	0	448.424	2.345	50	0		IEAARL
O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)cc1	ZINC000001641321	555707946	/nfs/dbraw/zinc/70/79/46/555707946.db2.gz	YCUWLPUUIAGCOF-UHFFFAOYSA-N	-2	0	448.453	2.126	50	0		IEAARL
O=C([O-])c1cc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc(C(=O)[O-])c1	ZINC000002931326	555864212	/nfs/dbraw/zinc/86/42/12/555864212.db2.gz	XBCIUABLZYNPGP-OAHLLOKOSA-N	-2	0	438.392	2.110	50	0		IEAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156150	556078645	/nfs/dbraw/zinc/07/86/45/556078645.db2.gz	CUOFGCXRXKCHRG-DLBZAZTESA-N	-2	0	430.486	2.500	50	0		IEAARL
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000013278360	556501379	/nfs/dbraw/zinc/50/13/79/556501379.db2.gz	KBUCSBLPAOYUON-UHFFFAOYSA-N	-2	0	433.467	2.381	50	0		IEAARL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)ncn1	ZINC000017098797	556663786	/nfs/dbraw/zinc/66/37/86/556663786.db2.gz	OCMGHJQQJHVDQY-HUUCEWRRSA-N	-2	0	434.474	2.116	50	0		IEAARL
O=C([O-])[C@@H](c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000245254571	568913506	/nfs/dbraw/zinc/91/35/06/568913506.db2.gz	AISBDOYXQQYBGB-QMTMVMCOSA-N	-2	0	427.457	2.231	50	0		IEAARL
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036358368	569085031	/nfs/dbraw/zinc/08/50/31/569085031.db2.gz	BYQAWRXWDPLTQU-FQEVSTJZSA-N	-2	0	426.473	2.425	50	0		IEAARL
O=C([O-])Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H](C(=O)[O-])O2	ZINC000006183061	132276738	/nfs/dbraw/zinc/27/67/38/132276738.db2.gz	LLRVIIZNKCRMGG-HNNXBMFYSA-N	-2	0	445.371	2.373	50	0		IEAARL
CCOc1ccccc1C(C1C(=O)N=C(SC)N=C1[O-])C1C(=O)N=C(SC)N=C1[O-]	ZINC000008716676	556202477	/nfs/dbraw/zinc/20/24/77/556202477.db2.gz	YMNDFRUJTISCPE-UHFFFAOYSA-N	-2	0	448.526	2.287	50	0		IEAARL
COC(=O)[C@@]([N-]C(=O)C(F)(F)F)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F	ZINC000003624394	568751750	/nfs/dbraw/zinc/75/17/50/568751750.db2.gz	UNWIXEPUHYXZDT-AWEZNQCLSA-N	-2	0	425.285	2.083	50	0		IEAARL
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1	ZINC000036358223	569085038	/nfs/dbraw/zinc/08/50/38/569085038.db2.gz	PPZPBTGNRCAQAG-FQEVSTJZSA-N	-2	0	426.473	2.425	50	0		IEAARL
CCn1cc(S(=O)(=O)[N-]c2cc(Br)cc(C(=O)[O-])c2N)cc1C(=O)[O-]	ZINC000253404956	569265142	/nfs/dbraw/zinc/26/51/42/569265142.db2.gz	GGEYEPJTWOYYEC-UHFFFAOYSA-N	-3	0	432.252	2.050	50	0		IEAARL
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cncs3)cc2)cc1	ZINC000019999325	569332249	/nfs/dbraw/zinc/33/22/49/569332249.db2.gz	ZXMZHEDJEFZVSV-UHFFFAOYSA-N	-2	0	439.496	2.443	50	0		IEAARL
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)nn1	ZINC000002343837	555770540	/nfs/dbraw/zinc/77/05/40/555770540.db2.gz	WWQJMQMALOQQBJ-UHFFFAOYSA-N	-2	0	428.426	2.237	50	0	in-vitro	IEAARL
O=c1c2cc3c(cc2c(=O)n1-c1ccc([S-])cc1)c(=O)n(-c1ccc([S-])cc1)c3=O	ZINC000002935125	555864403	/nfs/dbraw/zinc/86/44/03/555864403.db2.gz	SCKFAVIBSXQECE-UHFFFAOYSA-N	-2	0	432.482	2.468	50	0		IEAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000006156149	556078625	/nfs/dbraw/zinc/07/86/25/556078625.db2.gz	CUOFGCXRXKCHRG-IAGOWNOFSA-N	-2	0	430.486	2.500	50	0		IEAARL
O=S(=O)([O-])c1cc2ccc(OS(=O)(=O)c3ccccc3)cc2c(S(=O)(=O)[O-])c1	ZINC000003150557	557162476	/nfs/dbraw/zinc/16/24/76/557162476.db2.gz	TZHMHRTWRXQDLF-UHFFFAOYSA-N	-2	0	444.464	2.101	50	0		IEAARL
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C([O-])=C1C(=O)Nc2ccccc21	ZINC000102232468	557315113	/nfs/dbraw/zinc/31/51/13/557315113.db2.gz	MFPNPSMNBSFDGQ-OAHLLOKOSA-N	-2	0	442.478	2.187	50	0		IEAARL
CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)C1	ZINC000064843633	568971561	/nfs/dbraw/zinc/97/15/61/568971561.db2.gz	FIYKKTOHOVDKBO-CQSZACIVSA-N	-2	0	433.486	2.360	50	0		IEAARL
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036354333	569084206	/nfs/dbraw/zinc/08/42/06/569084206.db2.gz	PHXXAZZKWRCMNY-FQEVSTJZSA-N	-2	0	426.473	2.425	50	0		IEAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(C(=O)N(C)C)c2)c1OC	ZINC000096942890	569402681	/nfs/dbraw/zinc/40/26/81/569402681.db2.gz	KVQPUUDCQIRVJQ-HJWRWDBZSA-N	-2	0	434.470	2.304	50	0		IEAARL
Cc1nc2[n-]c(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)nn2c(=O)c1Cc1ccccc1	ZINC000020463238	527200963	/nfs/dbraw/zinc/20/09/63/527200963.db2.gz	DZMOYTYKGWFUGW-UHFFFAOYSA-N	-2	0	429.392	2.228	50	0		IEAARL
O=C([O-])C[C@@H](C(=O)[O-])c1ccc(OCCOc2ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000012285470	527624119	/nfs/dbraw/zinc/62/41/19/527624119.db2.gz	HCPDOMFJPYSCGA-QZTJIDSGSA-N	-4	0	446.408	2.430	50	0	biogenic	IEAARL
O=C([O-])C[C@H](C(=O)[O-])c1ccc(OCCOc2ccc([C@H](CC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000012285473	527631115	/nfs/dbraw/zinc/63/11/15/527631115.db2.gz	HCPDOMFJPYSCGA-ROUUACIJSA-N	-4	0	446.408	2.430	50	0	biogenic	IEAARL
CSc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	ZINC000032765620	556332803	/nfs/dbraw/zinc/33/28/03/556332803.db2.gz	MCQAPDJUSKGOCY-UHFFFAOYSA-N	-2	0	442.540	2.348	50	0		IEAARL
CCOc1ccc(F)c(C(=O)[O-])c1[N-]S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000072301056	556524186	/nfs/dbraw/zinc/52/41/86/556524186.db2.gz	FFUHMGNZMKHHPB-UHFFFAOYSA-N	-2	0	425.438	2.288	50	0		IEAARL
O=S(=O)([O-])c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)[O-])c2)ccc1Cl	ZINC000039250786	556627778	/nfs/dbraw/zinc/62/77/78/556627778.db2.gz	BPKRQILILJMQDA-UHFFFAOYSA-N	-2	0	447.295	2.320	50	0		IEAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc(Cl)c1F	ZINC000084498007	568798253	/nfs/dbraw/zinc/79/82/53/568798253.db2.gz	CHRRJEUWSKJZEH-UHFFFAOYSA-N	-2	0	442.852	2.451	50	0		IEAARL
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036354335	569084212	/nfs/dbraw/zinc/08/42/12/569084212.db2.gz	PHXXAZZKWRCMNY-HXUWFJFHSA-N	-2	0	426.473	2.425	50	0		IEAARL
O=C([O-])c1ccc2c(c1)OCCOCCOc1cc(C(=O)[O-])ccc1OCCOCCO2	ZINC000004258047	569461474	/nfs/dbraw/zinc/46/14/74/569461474.db2.gz	BFKSDRWCIVPRSO-UHFFFAOYSA-N	-2	0	448.424	2.345	50	0		IEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(C(=O)N(C)C)c2)c1OC	ZINC000022514439	521934070	/nfs/dbraw/zinc/93/40/70/521934070.db2.gz	KVQPUUDCQIRVJQ-CMDGGOBGSA-N	-2	0	434.470	2.304	50	0		IEAARL
O=C([O-])c1cc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc(C(=O)[O-])c1	ZINC000002931328	555864201	/nfs/dbraw/zinc/86/42/01/555864201.db2.gz	XBCIUABLZYNPGP-HNNXBMFYSA-N	-2	0	438.392	2.110	50	0		IEAARL
COC(=O)c1sc(S(=O)(=O)[N-]c2ccc(F)c(C(=O)[O-])c2)c(C(=O)OC)c1C	ZINC000013001722	556433657	/nfs/dbraw/zinc/43/36/57/556433657.db2.gz	PTXNUJJEHPAVLF-UHFFFAOYSA-N	-2	0	431.419	2.268	50	0		IEAARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc2)n1	ZINC000013250535	556500660	/nfs/dbraw/zinc/50/06/60/556500660.db2.gz	RQRFFPJXFOYGDK-IAGOWNOFSA-N	-2	0	430.486	2.500	50	0		IEAARL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)ncn1	ZINC000017098798	556663762	/nfs/dbraw/zinc/66/37/62/556663762.db2.gz	OCMGHJQQJHVDQY-LSDHHAIUSA-N	-2	0	434.474	2.116	50	0		IEAARL
CCn1c(=O)c2ccc(C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)cc2[n-]c1=S	ZINC000102910408	557411937	/nfs/dbraw/zinc/41/19/37/557411937.db2.gz	BNMYJHGPMPHSJN-UHFFFAOYSA-N	-2	0	436.490	2.468	50	0		IEAARL
CSCC[C@@H](NC(=O)c1ccccc1C(=O)[O-])C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000012938706	568867874	/nfs/dbraw/zinc/86/78/74/568867874.db2.gz	CMXRZMDGDXJJDX-QGZVFWFLSA-N	-2	0	430.482	2.251	50	0		IEAARL
CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)C1	ZINC000064843637	568971585	/nfs/dbraw/zinc/97/15/85/568971585.db2.gz	FIYKKTOHOVDKBO-AWEZNQCLSA-N	-2	0	433.486	2.360	50	0		IEAARL
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])C1	ZINC000035397288	521305100	/nfs/dbraw/zinc/30/51/00/521305100.db2.gz	QORCGYYGILPHRB-LBPRGKRZSA-N	-2	0	439.515	2.422	50	0		IEAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c(c2)NC(=O)[C@@H](C)O3)c1OC	ZINC000012526043	521935546	/nfs/dbraw/zinc/93/55/46/521935546.db2.gz	UIXRHHMHZQEMEY-TZOMUSMUSA-N	-2	0	448.453	2.322	50	0		IEAARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc2)n1	ZINC000013250533	556500770	/nfs/dbraw/zinc/50/07/70/556500770.db2.gz	RQRFFPJXFOYGDK-IRXDYDNUSA-N	-2	0	430.486	2.500	50	0		IEAARL
CSc1nc([O-])c(C(c2ccc(C)cc2)c2c([O-])nc(SC)n(C)c2=O)c(=O)n1C	ZINC000016213460	556591166	/nfs/dbraw/zinc/59/11/66/556591166.db2.gz	QOVBSQJOBMHJFB-UHFFFAOYSA-N	-2	0	446.554	2.218	50	0		IEAARL
COC(=O)[C@]([N-]C(=O)C(F)(F)F)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F	ZINC000003624392	568751689	/nfs/dbraw/zinc/75/16/89/568751689.db2.gz	UNWIXEPUHYXZDT-CQSZACIVSA-N	-2	0	425.285	2.083	50	0		IEAARL
O=C([O-])[C@@H](c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000245254572	568913434	/nfs/dbraw/zinc/91/34/34/568913434.db2.gz	AISBDOYXQQYBGB-SPYBWZPUSA-N	-2	0	427.457	2.231	50	0		IEAARL
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036358369	569085009	/nfs/dbraw/zinc/08/50/09/569085009.db2.gz	BYQAWRXWDPLTQU-HXUWFJFHSA-N	-2	0	426.473	2.425	50	0		IEAARL
CS(=O)(=O)N1CCc2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)ccc21	ZINC000019819409	569329950	/nfs/dbraw/zinc/32/99/50/569329950.db2.gz	JIKSMLNCAXTMHZ-UHFFFAOYSA-N	-2	0	430.891	2.161	50	0		IEAARL