smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1	ZINC000006073840	194411270	/nfs/dbraw/zinc/41/12/70/194411270.db2.gz	PYMZOAOHTWUEMK-UHFFFAOYSA-N	-2	1	453.476	3.396	50	0		JGAAML
CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000033253935	520585697	/nfs/dbraw/zinc/58/56/97/520585697.db2.gz	BJZSBZQLBCBGQH-UHFFFAOYSA-N	-2	1	450.488	3.104	50	0		JGAAML
COc1ccc([C@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc([O-])cc3oc2=O)cc1OC	ZINC000008878117	554773774	/nfs/dbraw/zinc/77/37/74/554773774.db2.gz	LPYYAQGNKZMYPI-SFHVURJKSA-N	-2	1	455.463	3.089	50	0	biogenic	JGAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)c(C)c2)CC1	ZINC000032961842	556579139	/nfs/dbraw/zinc/57/91/39/556579139.db2.gz	DYPCBINQHJJITK-UHFFFAOYSA-N	-2	1	461.540	3.081	50	0		JGAAML
O=C([O-])c1ccc(N2CCN(c3ccccn3)CC2)c([N-]S(=O)(=O)c2cccc(F)c2)c1	ZINC000032961890	556579729	/nfs/dbraw/zinc/57/97/29/556579729.db2.gz	ZFCLUIXJRCPLRL-UHFFFAOYSA-N	-2	1	456.499	3.046	50	0		JGAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)[O-])CC1	ZINC000032962019	569602659	/nfs/dbraw/zinc/60/26/59/569602659.db2.gz	UFVNOBJFCPLNOK-UHFFFAOYSA-N	-2	1	475.567	3.285	50	0		JGAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1	ZINC000064843314	569638008	/nfs/dbraw/zinc/63/80/08/569638008.db2.gz	WRYWINVFMXQMDU-UHFFFAOYSA-N	-2	1	487.578	3.239	50	0		JGAAML
Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000035397764	569688262	/nfs/dbraw/zinc/68/82/62/569688262.db2.gz	DHBFYBPRKJLFFC-UHFFFAOYSA-N	-2	1	471.583	3.308	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])c1C	ZINC000035397862	569688582	/nfs/dbraw/zinc/68/85/82/569688582.db2.gz	BSONDBUKOHIJPI-UHFFFAOYSA-N	-2	1	471.583	3.401	50	0		JGAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3cccc(Cl)c3)CC1)cn2CC(=O)[O-]	ZINC000036356962	569771772	/nfs/dbraw/zinc/77/17/72/569771772.db2.gz	MYCPDDPHYABTNH-HSZRJFAPSA-N	-2	1	471.941	3.331	50	0		JGAAML
CC(C)(C)OC(=O)N1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036360486	569772592	/nfs/dbraw/zinc/77/25/92/569772592.db2.gz	UPPCWXWUARSORH-SFHVURJKSA-N	-2	1	451.907	3.058	50	0		JGAAML
COc1ccc([C@H](CC(=O)[O-])NC(=O)Cc2c(C)c3c([O-])cc(C)cc3oc2=O)cc1OC	ZINC000012891203	195173078	/nfs/dbraw/zinc/17/30/78/195173078.db2.gz	NAGFCXNSVNTQHY-INIZCTEOSA-N	-2	1	455.463	3.007	50	0	biogenic	JGAAML
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1	ZINC000009715366	555447168	/nfs/dbraw/zinc/44/71/68/555447168.db2.gz	NTWSFTHSIDVQFN-UHFFFAOYSA-N	-2	1	488.971	3.022	50	0		JGAAML
COc1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(O)cc1C	ZINC000031666566	556401632	/nfs/dbraw/zinc/40/16/32/556401632.db2.gz	MXHJUILFPQXMGD-UHFFFAOYSA-N	-2	1	456.476	3.461	50	0		JGAAML
Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCN(c2ccccn2)CC1	ZINC000032961891	556579805	/nfs/dbraw/zinc/57/98/05/556579805.db2.gz	ZNMOGWMDDUXWRG-UHFFFAOYSA-N	-2	1	452.536	3.216	50	0		JGAAML
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(C)CC3)cc(C(=O)[O-])c2c1	ZINC000032985228	569608351	/nfs/dbraw/zinc/60/83/51/569608351.db2.gz	LYRJCQYILCIGHG-UHFFFAOYSA-N	-2	1	490.969	3.148	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)[O-])C1	ZINC000064843247	569637804	/nfs/dbraw/zinc/63/78/04/569637804.db2.gz	YXEUSDWFVGACTD-QGZVFWFLSA-N	-2	1	475.567	3.285	50	0		JGAAML
Cc1ccc(C(=O)N[C@H](c2nnc(-c3cc(=O)c4cc(C)ccc4o3)o2)P(=O)([O-])[O-])cc1	ZINC000041154288	526211725	/nfs/dbraw/zinc/21/17/25/526211725.db2.gz	LKTBGKFOKKYZSH-NRFANRHFSA-N	-2	1	455.363	3.066	50	0		JGAAML
CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)cc1	ZINC000009662424	555368411	/nfs/dbraw/zinc/36/84/11/555368411.db2.gz	NBBFOHAETNFUPV-UHFFFAOYSA-N	-2	1	490.559	3.474	50	0		JGAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3cccc(Cl)c3C)cc2C(=O)[O-])CC1	ZINC000035397416	569688072	/nfs/dbraw/zinc/68/80/72/569688072.db2.gz	GJIHQJCPTSAWCX-UHFFFAOYSA-N	-2	1	481.958	3.322	50	0		JGAAML
Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-]	ZINC000035397784	569688321	/nfs/dbraw/zinc/68/83/21/569688321.db2.gz	JSGNNKXLKHMZND-UHFFFAOYSA-N	-2	1	471.583	3.308	50	0		JGAAML
CCOC(=O)C1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(F)c2)CC1	ZINC000033253942	520585459	/nfs/dbraw/zinc/58/54/59/520585459.db2.gz	KQFYIWZBXOKCLN-UHFFFAOYSA-N	-2	1	450.488	3.104	50	0		JGAAML
COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c(C(=O)[O-])cc1OC	ZINC000023424730	556052872	/nfs/dbraw/zinc/05/28/72/556052872.db2.gz	VESMQWRYWHJINH-UHFFFAOYSA-N	-2	1	450.252	3.208	50	0		JGAAML
COc1ccc(S(=O)(=O)[N-]c2cnc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1OC	ZINC000064472343	569617796	/nfs/dbraw/zinc/61/77/96/569617796.db2.gz	URYPDHPEXJDVEX-UHFFFAOYSA-N	-2	1	457.508	3.234	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)[O-])C1	ZINC000064843234	569637790	/nfs/dbraw/zinc/63/77/90/569637790.db2.gz	YSPVWUGVQKBPAZ-QGZVFWFLSA-N	-2	1	475.567	3.285	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])C1	ZINC000035397291	569687932	/nfs/dbraw/zinc/68/79/32/569687932.db2.gz	RIBQLGIQJIYJCE-GOSISDBHSA-N	-2	1	487.578	3.239	50	0		JGAAML
Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-]	ZINC000035397778	569688257	/nfs/dbraw/zinc/68/82/57/569688257.db2.gz	IZRRGTUHIKSBJS-UHFFFAOYSA-N	-2	1	471.583	3.308	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])c1C	ZINC000035397858	569688536	/nfs/dbraw/zinc/68/85/36/569688536.db2.gz	XKRRVVQEHLJMDM-UHFFFAOYSA-N	-2	1	475.546	3.232	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(F)c2)C1	ZINC000033253875	521303560	/nfs/dbraw/zinc/30/35/60/521303560.db2.gz	YNLIVNXTGNUITD-HNNXBMFYSA-N	-2	1	450.488	3.104	50	0		JGAAML
Cc1ccc(C(=O)N[C@@H](c2nnc(-c3cc(=O)c4cc(C)ccc4o3)o2)P(=O)([O-])[O-])cc1	ZINC000041154285	526199606	/nfs/dbraw/zinc/19/96/06/526199606.db2.gz	LKTBGKFOKKYZSH-OAQYLSRUSA-N	-2	1	455.363	3.066	50	0		JGAAML
O=c1c(C(c2ccc(Cl)cc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2	ZINC000009183611	554956097	/nfs/dbraw/zinc/95/60/97/554956097.db2.gz	VHQXAHKFEJEDIE-CYBMUJFWSA-N	-2	1	490.994	3.036	50	0		JGAAML
CCN(CC)S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)ccc1C	ZINC000009715123	555446483	/nfs/dbraw/zinc/44/64/83/555446483.db2.gz	SUIXDBKGRRFAAA-UHFFFAOYSA-N	-2	1	460.961	3.178	50	0		JGAAML
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC000013039802	556241258	/nfs/dbraw/zinc/24/12/58/556241258.db2.gz	QFVNNPVHGJTWQG-GJZGRUSLSA-N	-2	1	452.554	3.137	50	0		JGAAML
Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)c1	ZINC000032961896	556579676	/nfs/dbraw/zinc/57/96/76/556579676.db2.gz	VECOUVRFVSRSQY-UHFFFAOYSA-N	-2	1	452.536	3.216	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)[O-])C1	ZINC000035397299	569687982	/nfs/dbraw/zinc/68/79/82/569687982.db2.gz	IIGSKTIBRJBHQC-CYBMUJFWSA-N	-2	1	497.957	3.022	50	0		JGAAML
Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000009861233	195001817	/nfs/dbraw/zinc/00/18/17/195001817.db2.gz	YBBAMTLUCWOLLI-UHFFFAOYSA-N	-3	1	454.460	3.445	50	0		JGAAML
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1	ZINC000032961879	556579376	/nfs/dbraw/zinc/57/93/76/556579376.db2.gz	HKUZAUBRSXACGL-UHFFFAOYSA-N	-2	1	452.536	3.216	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cccc(Cl)c3C)cc2C(=O)[O-])C1	ZINC000035397319	569688055	/nfs/dbraw/zinc/68/80/55/569688055.db2.gz	AWGUUSDKQKBCOY-CQSZACIVSA-N	-2	1	481.958	3.322	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cccc(Cl)c3C)cc2C(=O)[O-])C1	ZINC000035397320	569688136	/nfs/dbraw/zinc/68/81/36/569688136.db2.gz	AWGUUSDKQKBCOY-AWEZNQCLSA-N	-2	1	481.958	3.322	50	0		JGAAML
Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-]	ZINC000035397782	569688251	/nfs/dbraw/zinc/68/82/51/569688251.db2.gz	NVNPJDUVODHUPH-UHFFFAOYSA-N	-2	1	493.536	3.278	50	0		JGAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3cccc(Cl)c3)CC1)cn2CC(=O)[O-]	ZINC000036356961	569771789	/nfs/dbraw/zinc/77/17/89/569771789.db2.gz	MYCPDDPHYABTNH-QHCPKHFHSA-N	-2	1	471.941	3.331	50	0		JGAAML
Cc1ccnc([N-]S(=O)(=O)c2ccc(Nc3c(C(=O)[O-])cnc4ccc(C(=O)[O-])cc43)cc2)n1	ZINC000009004800	554859966	/nfs/dbraw/zinc/85/99/66/554859966.db2.gz	ANRYNFDPQJXYJF-UHFFFAOYSA-N	-3	1	479.474	3.274	50	0		JGAAML
COc1cccc(CNC(=O)c2nc(=O)c3c(COCc4ccc(C(=O)[O-])cc4)csc3[n-]2)c1	ZINC000013985427	555666907	/nfs/dbraw/zinc/66/69/07/555666907.db2.gz	CDQRIIUMNLMHRH-UHFFFAOYSA-N	-2	1	479.514	3.338	50	0		JGAAML
CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1	ZINC000032961889	556579665	/nfs/dbraw/zinc/57/96/65/556579665.db2.gz	AMUSFNIRWTZBEP-UHFFFAOYSA-N	-2	1	466.563	3.470	50	0		JGAAML
CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccn3)CC2)cc1	ZINC000032961892	556579798	/nfs/dbraw/zinc/57/97/98/556579798.db2.gz	SCKUEEVYLIADSW-UHFFFAOYSA-N	-2	1	482.562	3.306	50	0		JGAAML
CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-]	ZINC000064843564	569638144	/nfs/dbraw/zinc/63/81/44/569638144.db2.gz	CPWJWGIIZTVLFS-UHFFFAOYSA-N	-2	1	479.509	3.410	50	0		JGAAML
CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-]	ZINC000035397894	569688611	/nfs/dbraw/zinc/68/86/11/569688611.db2.gz	GDKQATNGZZUKLN-UHFFFAOYSA-N	-2	1	457.556	3.440	50	0		JGAAML
COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])c(F)cc1F	ZINC000040156797	569821268	/nfs/dbraw/zinc/82/12/68/569821268.db2.gz	JCUFERBIJWAGKF-UHFFFAOYSA-N	-2	1	450.213	3.013	50	0		JGAAML
CN(Cc1ccccc1)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC000021585383	195317385	/nfs/dbraw/zinc/31/73/85/195317385.db2.gz	HXQSDAIUZLZOSD-UHFFFAOYSA-N	-2	1	460.533	3.006	50	0		JGAAML
O=c1c(C(c2ccc(Cl)cc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2	ZINC000009183610	554956000	/nfs/dbraw/zinc/95/60/00/554956000.db2.gz	VHQXAHKFEJEDIE-ZDUSSCGKSA-N	-2	1	490.994	3.036	50	0		JGAAML
COc1ccc([O-])c(C(=O)c2cnn(C(=O)c3ccccc3[N-]S(=O)(=O)c3cccs3)c2)c1	ZINC000009545168	555337697	/nfs/dbraw/zinc/33/76/97/555337697.db2.gz	HPDVXMUPYMFPLP-UHFFFAOYSA-N	-2	1	483.527	3.379	50	0		JGAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(C)ccc2C)CC1	ZINC000032961837	556579073	/nfs/dbraw/zinc/57/90/73/556579073.db2.gz	AJNNAJCUHWSUHV-UHFFFAOYSA-N	-2	1	461.540	3.081	50	0		JGAAML
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1	ZINC000034863321	563117117	/nfs/dbraw/zinc/11/71/17/563117117.db2.gz	NVRVTOIUIZFYAZ-UHFFFAOYSA-N	-2	1	472.972	3.322	50	0		JGAAML
COc1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c1	ZINC000035526403	563120235	/nfs/dbraw/zinc/12/02/35/563120235.db2.gz	BOYVFSCTICKTQQ-UHFFFAOYSA-N	-2	1	492.531	3.004	50	0		JGAAML
O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCC(CCN2CCOCC2)CC1	ZINC000063601010	569615729	/nfs/dbraw/zinc/61/57/29/569615729.db2.gz	XSTYAQZPLVUVLD-UHFFFAOYSA-N	-2	1	479.624	3.186	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)[O-])C1	ZINC000064843236	569637784	/nfs/dbraw/zinc/63/77/84/569637784.db2.gz	YSPVWUGVQKBPAZ-KRWDZBQOSA-N	-2	1	475.567	3.285	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)[O-])C1	ZINC000064843249	569637817	/nfs/dbraw/zinc/63/78/17/569637817.db2.gz	YXEUSDWFVGACTD-KRWDZBQOSA-N	-2	1	475.567	3.285	50	0		JGAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)[O-])CC1	ZINC000064843316	569637935	/nfs/dbraw/zinc/63/79/35/569637935.db2.gz	KCTYBMISBASVSC-UHFFFAOYSA-N	-2	1	475.567	3.285	50	0		JGAAML
CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000064843557	569638218	/nfs/dbraw/zinc/63/82/18/569638218.db2.gz	GTEILWJIRYFDND-UHFFFAOYSA-N	-2	1	457.556	3.440	50	0		JGAAML
CCOc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000072283534	569701904	/nfs/dbraw/zinc/70/19/04/569701904.db2.gz	DYHFFAPBAVGUPG-UHFFFAOYSA-N	-2	1	460.533	3.005	50	0		JGAAML
Cn1nccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1	ZINC000001027575	194005138	/nfs/dbraw/zinc/00/51/38/194005138.db2.gz	ZTMHLTOGLOEGAU-UHFFFAOYSA-N	-2	1	460.459	3.041	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)C1	ZINC000033253878	521120822	/nfs/dbraw/zinc/12/08/22/521120822.db2.gz	IJSZQXOANQRMFQ-CQSZACIVSA-N	-2	1	468.478	3.243	50	0		JGAAML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)n1	ZINC000000670861	553745103	/nfs/dbraw/zinc/74/51/03/553745103.db2.gz	AGWRFZVKTYCMDR-UHFFFAOYSA-N	-2	1	452.945	3.348	50	0		JGAAML
COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3[O-])cc2)nn1	ZINC000002685646	554282697	/nfs/dbraw/zinc/28/26/97/554282697.db2.gz	RKCZJUPBZFCCID-UHFFFAOYSA-N	-2	1	450.476	3.397	50	0		JGAAML
COc1ccc([C@@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc([O-])cc3oc2=O)cc1OC	ZINC000008878121	554773838	/nfs/dbraw/zinc/77/38/38/554773838.db2.gz	LPYYAQGNKZMYPI-GOSISDBHSA-N	-2	1	455.463	3.089	50	0	biogenic	JGAAML
COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(OC)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1	ZINC000015248601	555890664	/nfs/dbraw/zinc/89/06/64/555890664.db2.gz	ZWBNQRPKHKATAK-UHFFFAOYSA-N	-2	1	494.522	3.223	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])c1C	ZINC000064843531	569637907	/nfs/dbraw/zinc/63/79/07/569637907.db2.gz	QICZGMABSMODNT-UHFFFAOYSA-N	-2	1	457.556	3.093	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])c1C	ZINC000064843553	569638174	/nfs/dbraw/zinc/63/81/74/569638174.db2.gz	BXJAXTHJQYUITB-UHFFFAOYSA-N	-2	1	499.593	3.295	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)[O-])C1	ZINC000035397300	569687940	/nfs/dbraw/zinc/68/79/40/569687940.db2.gz	IIGSKTIBRJBHQC-ZDUSSCGKSA-N	-2	1	497.957	3.022	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)[O-])C1	ZINC000035397295	569687978	/nfs/dbraw/zinc/68/79/78/569687978.db2.gz	UGXKFBQPCUHLJC-QGZVFWFLSA-N	-2	1	475.567	3.484	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)C1	ZINC000033253879	521302631	/nfs/dbraw/zinc/30/26/31/521302631.db2.gz	IJSZQXOANQRMFQ-AWEZNQCLSA-N	-2	1	468.478	3.243	50	0		JGAAML
O=C([O-])c1ccc(N2CCN(c3ccccn3)CC2)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1	ZINC000032961894	556579779	/nfs/dbraw/zinc/57/97/79/556579779.db2.gz	GIHXFAAQRLWEKY-UHFFFAOYSA-N	-2	1	474.489	3.185	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])c1C	ZINC000064843549	569638182	/nfs/dbraw/zinc/63/81/82/569638182.db2.gz	FUTHSWBURYZMOV-UHFFFAOYSA-N	-2	1	471.583	3.401	50	0		JGAAML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	ZINC000035200286	569678102	/nfs/dbraw/zinc/67/81/02/569678102.db2.gz	AANTZDBUEREVMC-UHFFFAOYSA-N	-2	1	450.469	3.126	50	0		JGAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc21	ZINC000036365891	569772923	/nfs/dbraw/zinc/77/29/23/569772923.db2.gz	HCBQWPVGLMPYRD-QFIPXVFZSA-N	-2	1	486.366	3.432	50	0		JGAAML
CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1S(=O)(=O)N1CCCCC1	ZINC000013078781	556278155	/nfs/dbraw/zinc/27/81/55/556278155.db2.gz	AYLBXAXDXGSTPD-UHFFFAOYSA-N	-2	1	496.607	3.376	50	0		JGAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2C)CC1	ZINC000032961841	556579142	/nfs/dbraw/zinc/57/91/42/556579142.db2.gz	KRAVBRYRLUNOSZ-UHFFFAOYSA-N	-2	1	461.540	3.081	50	0		JGAAML
Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-]	ZINC000035397758	569688214	/nfs/dbraw/zinc/68/82/14/569688214.db2.gz	OLKZZSGVDBGSAD-UHFFFAOYSA-N	-2	1	475.546	3.139	50	0		JGAAML
COc1ccc(S(=O)(=O)[N-]c2cnc(N(C)CCCc3c(C)nn(C)c3C)c(C(=O)[O-])c2)cc1	ZINC000035397761	569688238	/nfs/dbraw/zinc/68/82/38/569688238.db2.gz	ARKSVHHYLCSBJH-UHFFFAOYSA-N	-2	1	487.582	3.009	50	0		JGAAML
Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000003001614	194199344	/nfs/dbraw/zinc/19/93/44/194199344.db2.gz	PRFFGGQFXRELJV-UHFFFAOYSA-N	-3	1	454.460	3.445	50	0		JGAAML
COc1ccc([C@@H](CC(=O)[O-])NC(=O)Cc2c(C)c3c([O-])cc(C)cc3oc2=O)cc1OC	ZINC000008878777	554774339	/nfs/dbraw/zinc/77/43/39/554774339.db2.gz	NAGFCXNSVNTQHY-MRXNPFEDSA-N	-2	1	455.463	3.007	50	0	biogenic	JGAAML
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1Cl	ZINC000013349684	555379962	/nfs/dbraw/zinc/37/99/62/555379962.db2.gz	XYNISNDWEIJCKM-UHFFFAOYSA-N	-2	1	479.363	3.277	50	0		JGAAML
O=C([O-])c1csc(S(=O)(=O)[N-]c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1	ZINC000012551987	556034226	/nfs/dbraw/zinc/03/42/26/556034226.db2.gz	FODQIZKVLSTYKL-UHFFFAOYSA-N	-2	1	456.498	3.187	50	0		JGAAML
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC000013039799	556241326	/nfs/dbraw/zinc/24/13/26/556241326.db2.gz	QFVNNPVHGJTWQG-HUUCEWRRSA-N	-2	1	452.554	3.137	50	0		JGAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(C)c(C)cc2C)CC1	ZINC000032961852	556579303	/nfs/dbraw/zinc/57/93/03/556579303.db2.gz	YAZTZMQTNQWBRP-UHFFFAOYSA-N	-2	1	475.567	3.389	50	0		JGAAML
CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1C(=O)[O-]	ZINC000064843567	569638158	/nfs/dbraw/zinc/63/81/58/569638158.db2.gz	QXZLNUFMZJNALF-UHFFFAOYSA-N	-2	1	485.566	3.335	50	0		JGAAML
CCOC(=O)C1CCN(c2ncc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)[O-])CC1	ZINC000035397408	569688051	/nfs/dbraw/zinc/68/80/51/569688051.db2.gz	CZOQGRQFQRBNQC-UHFFFAOYSA-N	-2	1	497.957	3.022	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccccc3C)cc2C(=O)[O-])c1C	ZINC000035397870	569688538	/nfs/dbraw/zinc/68/85/38/569688538.db2.gz	WRYVONAPRFZDQE-UHFFFAOYSA-N	-2	1	471.583	3.401	50	0		JGAAML
CCOC(=O)[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccc(F)c2)C1	ZINC000033253874	521121004	/nfs/dbraw/zinc/12/10/04/521121004.db2.gz	YNLIVNXTGNUITD-OAHLLOKOSA-N	-2	1	450.488	3.104	50	0		JGAAML
C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC000013039801	556241353	/nfs/dbraw/zinc/24/13/53/556241353.db2.gz	QFVNNPVHGJTWQG-GASCZTMLSA-N	-2	1	452.554	3.137	50	0		JGAAML
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3Cl)c(C(=O)[O-])c2)CC1	ZINC000033007103	569615203	/nfs/dbraw/zinc/61/52/03/569615203.db2.gz	FXSMNLUFMLGEGD-UHFFFAOYSA-N	-2	1	485.921	3.257	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])c1C	ZINC000035397860	569688652	/nfs/dbraw/zinc/68/86/52/569688652.db2.gz	ALVTURGBDSYFAM-UHFFFAOYSA-N	-2	1	487.582	3.101	50	0		JGAAML
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000072283525	569701911	/nfs/dbraw/zinc/70/19/11/569701911.db2.gz	OJTFVZFEEBQICY-UHFFFAOYSA-N	-2	1	450.925	3.260	50	0		JGAAML
O=C([O-])COc1ccccc1C=NNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000252457419	570081045	/nfs/dbraw/zinc/08/10/45/570081045.db2.gz	HMIAVVHDISYHOD-UHFFFAOYSA-N	-2	1	487.921	3.368	50	0		JGAAML
CCOC(=O)c1sc([N-]N=C2c3ccccc3C=C(C(=O)[O-])C2=O)c(C(=O)OCC)c1C	ZINC000254903599	570106385	/nfs/dbraw/zinc/10/63/85/570106385.db2.gz	JGKFMQUCDUIJQZ-UHFFFAOYSA-N	-2	1	456.476	3.277	50	0		JGAAML
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)no1	ZINC000001114247	194029077	/nfs/dbraw/zinc/02/90/77/194029077.db2.gz	MMYQVTSZIVFREF-UHFFFAOYSA-N	-2	1	472.342	3.347	50	0		JGAAML
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Cl	ZINC000012538114	556011431	/nfs/dbraw/zinc/01/14/31/556011431.db2.gz	CXKYJTRYDZBIIO-UHFFFAOYSA-N	-2	1	458.945	3.014	50	0		JGAAML
CCn1nc(C)c(CCN(C)c2ncc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])c1C	ZINC000064843546	569637962	/nfs/dbraw/zinc/63/79/62/569637962.db2.gz	FPBOTKXUVTXMEK-UHFFFAOYSA-N	-2	1	493.536	3.371	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)[O-])C1	ZINC000035397296	569687872	/nfs/dbraw/zinc/68/78/72/569687872.db2.gz	UGXKFBQPCUHLJC-KRWDZBQOSA-N	-2	1	475.567	3.484	50	0		JGAAML
Cc1nn(C)c(C)c1CCCN(C)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-]	ZINC000035397780	569688253	/nfs/dbraw/zinc/68/82/53/569688253.db2.gz	BZZPQJXVTGDSMA-UHFFFAOYSA-N	-2	1	489.573	3.447	50	0		JGAAML
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1	ZINC000013078933	556278475	/nfs/dbraw/zinc/27/84/75/556278475.db2.gz	SQYAEVLEBISDKL-UHFFFAOYSA-N	-2	1	460.533	3.305	50	0		JGAAML
Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000031666555	556401619	/nfs/dbraw/zinc/40/16/19/556401619.db2.gz	DJKZKVGJJDVVRH-UHFFFAOYSA-N	-2	1	484.486	3.223	50	0		JGAAML
CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2F)CC1	ZINC000032815240	556502828	/nfs/dbraw/zinc/50/28/28/556502828.db2.gz	ZUKJMRJGTWPJKI-UHFFFAOYSA-N	-2	1	486.363	3.229	50	0		JGAAML
CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	ZINC000032961845	556579288	/nfs/dbraw/zinc/57/92/88/556579288.db2.gz	ZSEXSERTDOWLPS-UHFFFAOYSA-N	-2	1	497.957	3.126	50	0		JGAAML
O=C([O-])c1ccc(N2CCN(c3ccccn3)CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000032961875	556579402	/nfs/dbraw/zinc/57/94/02/556579402.db2.gz	UEBRPQPVRSBXGV-UHFFFAOYSA-N	-2	1	456.499	3.046	50	0		JGAAML
CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-]	ZINC000035397877	569688627	/nfs/dbraw/zinc/68/86/27/569688627.db2.gz	GUGMJEINSYDKSS-UHFFFAOYSA-N	-2	1	473.555	3.141	50	0		JGAAML
CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1	ZINC000036360487	569772727	/nfs/dbraw/zinc/77/27/27/569772727.db2.gz	UPPCWXWUARSORH-GOSISDBHSA-N	-2	1	451.907	3.058	50	0		JGAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc21	ZINC000036365892	569772871	/nfs/dbraw/zinc/77/28/71/569772871.db2.gz	HCBQWPVGLMPYRD-JOCHJYFZSA-N	-2	1	486.366	3.432	50	0		JGAAML
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)n1	ZINC000002378024	194160429	/nfs/dbraw/zinc/16/04/29/194160429.db2.gz	KLXCJEILMRNZRE-UHFFFAOYSA-N	-2	1	483.369	3.149	50	0		JGAAML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1Cl	ZINC000016226897	525082679	/nfs/dbraw/zinc/08/26/79/525082679.db2.gz	IQEHKMPLHJBBHV-UHFFFAOYSA-N	-2	1	459.958	3.407	50	0		JGAAML
Cc1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc1F	ZINC000019925633	555540872	/nfs/dbraw/zinc/54/08/72/555540872.db2.gz	RHRIMFZPMCWQSA-AEFFLSMTSA-N	-2	1	497.548	3.419	50	0		JGAAML
CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1	ZINC000032961620	556577995	/nfs/dbraw/zinc/57/79/95/556577995.db2.gz	PGSCQMPMQSOCAE-UHFFFAOYSA-N	-2	1	467.931	3.118	50	0		JGAAML
CCOC(=O)[C@H]1CCCN(c2ncc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])C1	ZINC000035397292	569687885	/nfs/dbraw/zinc/68/78/85/569687885.db2.gz	RIBQLGIQJIYJCE-SFHVURJKSA-N	-2	1	487.578	3.239	50	0		JGAAML
CCCn1nc(C)cc1CN(C)c1ncc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-]	ZINC000035397875	569688550	/nfs/dbraw/zinc/68/85/50/569688550.db2.gz	GXQPOTMBKYIAMA-UHFFFAOYSA-N	-2	1	461.519	3.271	50	0		JGAAML