smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2)CC1	ZINC000033253263	520618060	/nfs/dbraw/zinc/61/80/60/520618060.db2.gz	UTRPGRKNSCOFDH-UHFFFAOYSA-N	-2	1	488.610	2.532	50	0		JFAAML
CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1	ZINC000006144459	520642250	/nfs/dbraw/zinc/64/22/50/520642250.db2.gz	LEIFRLLABDMAMA-BTYIYWSLSA-N	-2	1	485.628	2.612	50	0		JFAAML
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)cc2s1	ZINC000012374609	527444957	/nfs/dbraw/zinc/44/49/57/527444957.db2.gz	OYOBPACTCUJDFX-UHFFFAOYSA-N	-2	1	468.563	2.648	50	0		JFAAML
O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)cnc1N1CCC(CCN2CCOCC2)CC1	ZINC000035397753	569688240	/nfs/dbraw/zinc/68/82/40/569688240.db2.gz	INWGZEBGFSQJQP-UHFFFAOYSA-N	-2	1	480.612	2.581	50	0		JFAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(C(=O)OC(C)(C)C)CC1)cn2CCC(=O)[O-]	ZINC000036352793	569771406	/nfs/dbraw/zinc/77/14/06/569771406.db2.gz	LACDDPIVJQFDKL-FQEVSTJZSA-N	-2	1	461.515	2.803	50	0		JFAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CCC(=O)[O-]	ZINC000036358959	569772271	/nfs/dbraw/zinc/77/22/71/569772271.db2.gz	OLKFOBNYBHUOBB-RUZDIDTESA-N	-2	1	495.532	2.797	50	0		JFAAML
CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1	ZINC000003424343	194319650	/nfs/dbraw/zinc/31/96/50/194319650.db2.gz	PUYMRZRKXUZRMC-UHFFFAOYSA-N	-2	1	460.537	2.898	50	0		JFAAML
CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(Cl)ccc2OC)CC1	ZINC000058009393	195362231	/nfs/dbraw/zinc/36/22/31/195362231.db2.gz	GCPZDLBELOIMJJ-UHFFFAOYSA-N	-2	1	453.948	2.990	50	0		JFAAML
CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1	ZINC000032985266	569608417	/nfs/dbraw/zinc/60/84/17/569608417.db2.gz	RAORAPIEXIPSBH-UHFFFAOYSA-N	-2	1	462.478	2.764	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])C1	ZINC000035397313	569687966	/nfs/dbraw/zinc/68/79/66/569687966.db2.gz	MDMKKVZGJODWTC-GFCCVEGCSA-N	-2	1	469.466	2.638	50	0		JFAAML
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036352838	569771531	/nfs/dbraw/zinc/77/15/31/569771531.db2.gz	SKTPLRCYBHAIBN-NRFANRHFSA-N	-2	1	460.918	2.928	50	0		JFAAML
O=C([O-])CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2[O-])C1=O	ZINC000012628731	195061026	/nfs/dbraw/zinc/06/10/26/195061026.db2.gz	PEWZZZXRFVLMOM-WAPJZHGLSA-N	-2	1	484.065	2.880	50	0		JFAAML
CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2C(=O)[O-])CC1	ZINC000058009107	195361809	/nfs/dbraw/zinc/36/18/09/195361809.db2.gz	MLZUZKNWTLFPKH-UHFFFAOYSA-N	-2	1	460.375	2.761	50	0		JFAAML
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1	ZINC000009126055	554919303	/nfs/dbraw/zinc/91/93/03/554919303.db2.gz	CQYDROZRCLLAAK-UHFFFAOYSA-N	-2	1	464.521	2.576	50	0		JFAAML
CNC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)cc1	ZINC000012552064	556034584	/nfs/dbraw/zinc/03/45/84/556034584.db2.gz	KSSPNGCEBVALHU-UHFFFAOYSA-N	-2	1	475.548	2.656	50	0		JFAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000032961833	556579132	/nfs/dbraw/zinc/57/91/32/556579132.db2.gz	WQVYDSQVINMAES-UHFFFAOYSA-N	-2	1	451.476	2.603	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])C1	ZINC000035397322	569688086	/nfs/dbraw/zinc/68/80/86/569688086.db2.gz	ANDXMZBGIWGGJD-INIZCTEOSA-N	-2	1	461.540	2.977	50	0		JFAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000072283527	569701902	/nfs/dbraw/zinc/70/19/02/569701902.db2.gz	OKVGOUFMQPYYEG-UHFFFAOYSA-N	-2	1	473.532	2.565	50	0		JFAAML
Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)(C)C)CC2)c1	ZINC000033253308	524807962	/nfs/dbraw/zinc/80/79/62/524807962.db2.gz	BEXATVXUYSUSIK-UHFFFAOYSA-N	-2	1	488.610	2.531	50	0		JFAAML
Cc1noc(C)c1CN1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036354672	526504793	/nfs/dbraw/zinc/50/47/93/526504793.db2.gz	KEAUCRAASSZZIT-QFIPXVFZSA-N	-2	1	458.490	2.803	50	0		JFAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1	ZINC000002480824	554226121	/nfs/dbraw/zinc/22/61/21/554226121.db2.gz	GVHQFADSMRCYQK-UHFFFAOYSA-N	-2	1	475.552	2.653	50	0		JFAAML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)cc(C)c4c3)cc2)n1	ZINC000218819753	569883574	/nfs/dbraw/zinc/88/35/74/569883574.db2.gz	MZYSPCZBZOWOJH-UHFFFAOYSA-N	-2	1	499.574	2.845	50	0		JFAAML
Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]	ZINC000002137729	194157461	/nfs/dbraw/zinc/15/74/61/194157461.db2.gz	MLOYWSBYOBQRMZ-HXUWFJFHSA-N	-2	1	450.447	2.739	50	0	biogenic	JFAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1	ZINC000002965535	194184108	/nfs/dbraw/zinc/18/41/08/194184108.db2.gz	SQPUFLYSLCMEPT-UHFFFAOYSA-N	-2	1	450.498	2.543	50	0		JFAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])CC1	ZINC000021883358	520587723	/nfs/dbraw/zinc/58/77/23/520587723.db2.gz	QTRBRECQFGNXAD-UHFFFAOYSA-N	-2	1	477.539	2.759	50	0		JFAAML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1OC	ZINC000016227564	525083526	/nfs/dbraw/zinc/08/35/26/525083526.db2.gz	AYTGLPVIIQVXDG-UHFFFAOYSA-N	-2	1	455.539	2.762	50	0		JFAAML
Cc1cc([O-])c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1	ZINC000002129335	554059456	/nfs/dbraw/zinc/05/94/56/554059456.db2.gz	BXYVUWUDWGNRHN-SFHVURJKSA-N	-2	1	450.447	2.657	50	0	biogenic	JFAAML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC	ZINC000002602235	554240406	/nfs/dbraw/zinc/24/04/06/554240406.db2.gz	NIPHUYZLNPZQHW-UHFFFAOYSA-N	-2	1	478.552	2.712	50	0		JFAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)nn3)cc2)cc1	ZINC000020310128	555768076	/nfs/dbraw/zinc/76/80/76/555768076.db2.gz	LXSXLGBWVAVGQG-UHFFFAOYSA-N	-2	1	481.943	2.690	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])C1	ZINC000064843252	569637763	/nfs/dbraw/zinc/63/77/63/569637763.db2.gz	SRTHZMXUTJATOD-MRXNPFEDSA-N	-2	1	475.523	2.563	50	0		JFAAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])c2)c1	ZINC000035198419	569678061	/nfs/dbraw/zinc/67/80/61/569678061.db2.gz	HXSRDGFHBVLOBK-UHFFFAOYSA-N	-3	1	476.488	2.685	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])C1	ZINC000035397307	569687863	/nfs/dbraw/zinc/68/78/63/569687863.db2.gz	NNDMQXAKMMLIMR-HNNXBMFYSA-N	-2	1	477.539	2.759	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])C1	ZINC000035397314	569687950	/nfs/dbraw/zinc/68/79/50/569687950.db2.gz	MDMKKVZGJODWTC-LBPRGKRZSA-N	-2	1	469.466	2.638	50	0		JFAAML
O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000001811758	194144898	/nfs/dbraw/zinc/14/48/98/194144898.db2.gz	HAZAYJDIEUZGDJ-UHFFFAOYSA-N	-2	1	453.523	2.516	50	0		JFAAML
CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000009044787	554870024	/nfs/dbraw/zinc/87/00/24/554870024.db2.gz	WJXNTKOPTVEGNG-YFMCZXFPSA-N	-2	1	494.544	2.693	50	0	biogenic	JFAAML
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	ZINC000009348964	555115301	/nfs/dbraw/zinc/11/53/01/555115301.db2.gz	SZIHAHNCLFWJIH-UHFFFAOYSA-N	-2	1	452.554	2.679	50	0		JFAAML
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(-c4ccccc4)cc3C(=O)[O-])cc21	ZINC000032926289	556543282	/nfs/dbraw/zinc/54/32/82/556543282.db2.gz	BZPCMNAZEOFZGM-UHFFFAOYSA-N	-3	1	482.470	2.663	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])C1	ZINC000064843254	569637832	/nfs/dbraw/zinc/63/78/32/569637832.db2.gz	SRTHZMXUTJATOD-INIZCTEOSA-N	-2	1	475.523	2.563	50	0		JFAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ccc(C(C)=O)cc3)CC1)cn2CC(=O)[O-]	ZINC000036353938	569771675	/nfs/dbraw/zinc/77/16/75/569771675.db2.gz	SWOGKDHNLAPMBK-DEOSSOPVSA-N	-2	1	465.506	2.885	50	0		JFAAML
CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(C)c2)CC1	ZINC000033253266	520618208	/nfs/dbraw/zinc/61/82/08/520618208.db2.gz	OOBBGAFVPIHFTJ-UHFFFAOYSA-N	-2	1	488.610	2.532	50	0		JFAAML
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)(C)C)CC2)cc1	ZINC000033253304	525595041	/nfs/dbraw/zinc/59/50/41/525595041.db2.gz	PKNBDZBKPBVXPO-UHFFFAOYSA-N	-2	1	488.610	2.531	50	0		JFAAML
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000002864928	554390954	/nfs/dbraw/zinc/39/09/54/554390954.db2.gz	IWZSMNICEXFXSC-UHFFFAOYSA-N	-3	1	490.515	2.993	50	0		JFAAML
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)no1	ZINC000009203053	554973296	/nfs/dbraw/zinc/97/32/96/554973296.db2.gz	UHOLLZNWKYFMGZ-UHFFFAOYSA-N	-2	1	465.509	2.746	50	0		JFAAML
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)no1	ZINC000009220035	554989122	/nfs/dbraw/zinc/98/91/22/554989122.db2.gz	VRVSBUHCWVSDPO-UHFFFAOYSA-N	-2	1	476.536	2.711	50	0		JFAAML
O=C(CCn1c(=O)c2ccccc2[n-]c1=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-]	ZINC000017360610	556259843	/nfs/dbraw/zinc/25/98/43/556259843.db2.gz	GJMPXYBOSILPLK-UHFFFAOYSA-N	-2	1	474.564	2.578	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])C1	ZINC000035397294	569687926	/nfs/dbraw/zinc/68/79/26/569687926.db2.gz	AXLDWNMMBMYCPV-INIZCTEOSA-N	-2	1	461.540	2.977	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(CC)cc3)cc2C(=O)[O-])C1	ZINC000035397301	569687934	/nfs/dbraw/zinc/68/79/34/569687934.db2.gz	JVSPBIKXAHYXBI-INIZCTEOSA-N	-2	1	461.540	2.923	50	0		JFAAML
CC(C)NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)cc1	ZINC000096319188	130064205	/nfs/dbraw/zinc/06/42/05/130064205.db2.gz	MAQFGFQPDWQXGN-UHFFFAOYSA-N	-2	1	477.358	2.635	50	0		JFAAML
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(-c4cn5ccsc5n4)cc3)cc21	ZINC000023143981	556022667	/nfs/dbraw/zinc/02/26/67/556022667.db2.gz	VPLUMOMVSVTCQP-UHFFFAOYSA-N	-2	1	484.515	2.674	50	0		JFAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)CC1	ZINC000032961851	556579322	/nfs/dbraw/zinc/57/93/22/556579322.db2.gz	UMGOVASPPWFKKG-UHFFFAOYSA-N	-2	1	469.466	2.742	50	0		JFAAML
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036352839	569771382	/nfs/dbraw/zinc/77/13/82/569771382.db2.gz	SKTPLRCYBHAIBN-OAQYLSRUSA-N	-2	1	460.918	2.928	50	0		JFAAML
COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NN=Cc3ccccc3OCC(=O)[O-])c2)cc1	ZINC000254406312	570105682	/nfs/dbraw/zinc/10/56/82/570105682.db2.gz	VKFSIHUCMDAPCC-UHFFFAOYSA-N	-2	1	483.502	2.723	50	0		JFAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000002991862	194196723	/nfs/dbraw/zinc/19/67/23/194196723.db2.gz	POQWTXOAOSBUAU-UHFFFAOYSA-N	-2	1	452.539	2.703	50	0		JFAAML
O=C([O-])/C=C/C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1	ZINC000006165990	527544890	/nfs/dbraw/zinc/54/48/90/527544890.db2.gz	PULBWEGDXPAKFU-MDZDMXLPSA-N	-2	1	472.260	2.671	50	0		JFAAML
CCc1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)s1	ZINC000002060544	554016760	/nfs/dbraw/zinc/01/67/60/554016760.db2.gz	GSLRVHMAJHGVJJ-UHFFFAOYSA-N	-2	1	481.581	2.661	50	0		JFAAML
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Br)cc1	ZINC000013948385	555658639	/nfs/dbraw/zinc/65/86/39/555658639.db2.gz	MDZCCGYZKORBQO-UHFFFAOYSA-N	-2	1	469.342	2.841	50	0		JFAAML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	ZINC000013029555	556223867	/nfs/dbraw/zinc/22/38/67/556223867.db2.gz	HAAAYSTVJOJFLX-UHFFFAOYSA-N	-2	1	458.945	2.932	50	0		JFAAML
CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031818509	556407968	/nfs/dbraw/zinc/40/79/68/556407968.db2.gz	PYQPXPNWLAMELK-HXUWFJFHSA-N	-2	1	474.514	2.650	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])C1	ZINC000035397281	569687916	/nfs/dbraw/zinc/68/79/16/569687916.db2.gz	JAJOXKNNGSCFPM-MRXNPFEDSA-N	-2	1	461.540	2.977	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1	ZINC000035397310	569687980	/nfs/dbraw/zinc/68/79/80/569687980.db2.gz	QWADEZLECGBWLU-AWEZNQCLSA-N	-2	1	465.503	2.808	50	0		JFAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1	ZINC000035397417	569688088	/nfs/dbraw/zinc/68/80/88/569688088.db2.gz	OHOVIZAKZDZHCJ-UHFFFAOYSA-N	-2	1	461.540	2.977	50	0		JFAAML
CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)cc2)CC1	ZINC000033253936	520584175	/nfs/dbraw/zinc/58/41/75/520584175.db2.gz	HTGUSOGLMMZSTL-UHFFFAOYSA-N	-2	1	462.524	2.974	50	0		JFAAML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)n1	ZINC000009373292	555134842	/nfs/dbraw/zinc/13/48/42/555134842.db2.gz	CTBOYOVVKAGTRZ-UHFFFAOYSA-N	-2	1	454.480	2.973	50	0		JFAAML
COCCOc1cc([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)c(C(=O)[O-])cc1OC	ZINC000022134269	555880509	/nfs/dbraw/zinc/88/05/09/555880509.db2.gz	HJXNLYSRMUKHNM-UHFFFAOYSA-N	-2	1	490.328	2.991	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(CC)cc3)cc2C(=O)[O-])C1	ZINC000035397302	569687958	/nfs/dbraw/zinc/68/79/58/569687958.db2.gz	JVSPBIKXAHYXBI-MRXNPFEDSA-N	-2	1	461.540	2.923	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])C1	ZINC000035397321	569688066	/nfs/dbraw/zinc/68/80/66/569688066.db2.gz	ANDXMZBGIWGGJD-MRXNPFEDSA-N	-2	1	461.540	2.977	50	0		JFAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1	ZINC000035397413	569688078	/nfs/dbraw/zinc/68/80/78/569688078.db2.gz	QTBPHYWMEADOTI-UHFFFAOYSA-N	-2	1	469.466	2.638	50	0		JFAAML
Cc1noc(C)c1CN1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036354674	569771634	/nfs/dbraw/zinc/77/16/34/569771634.db2.gz	KEAUCRAASSZZIT-JOCHJYFZSA-N	-2	1	458.490	2.803	50	0		JFAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ccc(C(C)=O)cc3)CC1)cn2CC(=O)[O-]	ZINC000036353940	569771648	/nfs/dbraw/zinc/77/16/48/569771648.db2.gz	SWOGKDHNLAPMBK-XMMPIXPASA-N	-2	1	465.506	2.885	50	0		JFAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CCC(=O)[O-]	ZINC000036358958	569772195	/nfs/dbraw/zinc/77/21/95/569772195.db2.gz	OLKFOBNYBHUOBB-VWLOTQADSA-N	-2	1	495.532	2.797	50	0		JFAAML
COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)cc2)cc1	ZINC000003298583	194271443	/nfs/dbraw/zinc/27/14/43/194271443.db2.gz	CWAGXDACWXJOBC-UHFFFAOYSA-N	-2	1	462.505	2.995	50	0		JFAAML
Cc1cc([O-])c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc2c1	ZINC000002129336	554059613	/nfs/dbraw/zinc/05/96/13/554059613.db2.gz	BXYVUWUDWGNRHN-GOSISDBHSA-N	-2	1	450.447	2.657	50	0	biogenic	JFAAML
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc1	ZINC000013948306	555658705	/nfs/dbraw/zinc/65/87/05/555658705.db2.gz	MZCYGTDSYPMMDK-UHFFFAOYSA-N	-2	1	464.525	2.851	50	0		JFAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(C(=O)OC(C)(C)C)CC1)cn2CCC(=O)[O-]	ZINC000036352795	569771434	/nfs/dbraw/zinc/77/14/34/569771434.db2.gz	LACDDPIVJQFDKL-HXUWFJFHSA-N	-2	1	461.515	2.803	50	0		JFAAML
Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1	ZINC000008720278	569597892	/nfs/dbraw/zinc/59/78/92/569597892.db2.gz	DSQVKCRRLSOLPW-UHFFFAOYSA-N	-2	1	466.581	2.988	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000033253857	521303687	/nfs/dbraw/zinc/30/36/87/521303687.db2.gz	XPNCHYVZVYSEDS-INIZCTEOSA-N	-2	1	462.524	2.974	50	0		JFAAML
Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCN(CC(=O)NC(C)(C)C)CC1	ZINC000033253307	525333074	/nfs/dbraw/zinc/33/30/74/525333074.db2.gz	NWUDLFFYYMNVAC-UHFFFAOYSA-N	-2	1	488.610	2.531	50	0		JFAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OCC)cc2)CC1	ZINC000032961849	556579282	/nfs/dbraw/zinc/57/92/82/556579282.db2.gz	BCNJZFUJGRIWIQ-UHFFFAOYSA-N	-2	1	477.539	2.863	50	0		JFAAML
COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1	ZINC000032961877	556579344	/nfs/dbraw/zinc/57/93/44/556579344.db2.gz	NYSHMPOKOODVKO-UHFFFAOYSA-N	-2	1	468.535	2.916	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])C1	ZINC000035397308	569687956	/nfs/dbraw/zinc/68/79/56/569687956.db2.gz	NNDMQXAKMMLIMR-OAHLLOKOSA-N	-2	1	477.539	2.759	50	0		JFAAML
O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1	ZINC000003991872	194368018	/nfs/dbraw/zinc/36/80/18/194368018.db2.gz	BNIZBPINGBKRQA-UHFFFAOYSA-N	-2	1	474.276	2.895	50	0		JFAAML
CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2C)CC1	ZINC000033253265	520618115	/nfs/dbraw/zinc/61/81/15/520618115.db2.gz	JSBOHEJBMDECBA-UHFFFAOYSA-N	-2	1	488.610	2.532	50	0		JFAAML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1OC	ZINC000008648381	525083772	/nfs/dbraw/zinc/08/37/72/525083772.db2.gz	XSGHNCIEJHKKEX-UHFFFAOYSA-N	-2	1	453.498	2.602	50	0		JFAAML
CCCN1C(=O)C(=CNc2ccc(C)c(S(=O)(=O)[N-]c3ccccc3OC)c2)C(=O)[N-]C1=S	ZINC000009439643	555209651	/nfs/dbraw/zinc/20/96/51/555209651.db2.gz	KHGHSVKZUMWEHK-SSZFMOIBSA-N	-2	1	488.591	2.754	50	0		JFAAML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000013340740	555376433	/nfs/dbraw/zinc/37/64/33/555376433.db2.gz	WLRKOWNMVMFAJU-UHFFFAOYSA-N	-2	1	490.515	2.758	50	0		JFAAML
O=C([O-])c1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000013340740	555376438	/nfs/dbraw/zinc/37/64/38/555376438.db2.gz	WLRKOWNMVMFAJU-UHFFFAOYSA-N	-2	1	490.515	2.758	50	0		JFAAML
CC(C)(C)OC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031818514	556408084	/nfs/dbraw/zinc/40/80/84/556408084.db2.gz	PYQPXPNWLAMELK-FQEVSTJZSA-N	-2	1	474.514	2.650	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])C1	ZINC000035397293	569687920	/nfs/dbraw/zinc/68/79/20/569687920.db2.gz	AXLDWNMMBMYCPV-MRXNPFEDSA-N	-2	1	461.540	2.977	50	0		JFAAML
O=c1c(C(c2ccc(Cl)cc2Cl)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000102930982	569828277	/nfs/dbraw/zinc/82/82/77/569828277.db2.gz	WCWPXRKITLSCIS-NSHDSACASA-N	-2	1	497.385	2.910	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000033253856	521121599	/nfs/dbraw/zinc/12/15/99/521121599.db2.gz	XPNCHYVZVYSEDS-MRXNPFEDSA-N	-2	1	462.524	2.974	50	0		JFAAML
CCOc1cc(N2CCOCC2)c(OCC)cc1[N-]S(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC000009468848	555249742	/nfs/dbraw/zinc/24/97/42/555249742.db2.gz	LJRNJIYFHYOHLF-UHFFFAOYSA-N	-2	1	466.512	2.525	50	0		JFAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1	ZINC000035397309	569687938	/nfs/dbraw/zinc/68/79/38/569687938.db2.gz	QWADEZLECGBWLU-CQSZACIVSA-N	-2	1	465.503	2.808	50	0		JFAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])C1	ZINC000035397282	569687954	/nfs/dbraw/zinc/68/79/54/569687954.db2.gz	JAJOXKNNGSCFPM-INIZCTEOSA-N	-2	1	461.540	2.977	50	0		JFAAML
Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-]	ZINC000035397762	569688245	/nfs/dbraw/zinc/68/82/45/569688245.db2.gz	SZANSHFFASIPTB-UHFFFAOYSA-N	-2	1	457.556	3.000	50	0		JFAAML
CN(C)C(=O)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])cc1	ZINC000078336423	569706087	/nfs/dbraw/zinc/70/60/87/569706087.db2.gz	BHAWESHMVMEQCD-UHFFFAOYSA-N	-2	1	459.549	2.886	50	0		JFAAML
O=c1c(C(c2ccc(Cl)cc2Cl)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2	ZINC000102930984	569828167	/nfs/dbraw/zinc/82/81/67/569828167.db2.gz	WCWPXRKITLSCIS-LLVKDONJSA-N	-2	1	497.385	2.910	50	0		JFAAML
Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]	ZINC000002137727	194157448	/nfs/dbraw/zinc/15/74/48/194157448.db2.gz	MLOYWSBYOBQRMZ-FQEVSTJZSA-N	-2	1	450.447	2.739	50	0	biogenic	JFAAML
COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1OC	ZINC000032961883	556579423	/nfs/dbraw/zinc/57/94/23/556579423.db2.gz	PHIXZLBGGRTFDU-UHFFFAOYSA-N	-2	1	498.561	2.924	50	0		JFAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1	ZINC000064843312	569638022	/nfs/dbraw/zinc/63/80/22/569638022.db2.gz	BHWJKLVDCNIYNK-UHFFFAOYSA-N	-2	1	461.540	2.977	50	0		JFAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])CC1	ZINC000035397406	569688114	/nfs/dbraw/zinc/68/81/14/569688114.db2.gz	XAGLCGIYKWEJMH-UHFFFAOYSA-N	-2	1	461.540	2.977	50	0		JFAAML