smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1C	ZINC000013671217	521546094	/nfs/dbraw/zinc/54/60/94/521546094.db2.gz	PFBXHCCEZWIMBE-UHFFFAOYSA-N	-1	1	462.524	2.454	40	0		JEABMM
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000022610492	527173574	/nfs/dbraw/zinc/17/35/74/527173574.db2.gz	BJEIPPQVTDLUMZ-JTQLQIEISA-N	-1	1	471.823	2.343	40	0		JEABMM
COc1cc([C@H]2Oc3ccc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O	ZINC000002572533	554236672	/nfs/dbraw/zinc/23/66/72/554236672.db2.gz	FDQAOULAVFHKBX-YFJHUXEUSA-N	-1	1	482.441	2.363	40	0	endogenous,in-man	JEABMM
CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@H](c3ccccc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1	ZINC000006878693	554560252	/nfs/dbraw/zinc/56/02/52/554560252.db2.gz	FLJPUOBZRJHVOF-JTDSTZFVSA-N	-1	1	471.457	2.041	40	0		JEABMM
COc1cc([C@H]2CC(=O)c3c[nH]c4nn(-c5nc(C)cc(=O)[n-]5)c(=O)c-4c3C2)cc(OC)c1OC	ZINC000013639704	555546610	/nfs/dbraw/zinc/54/66/10/555546610.db2.gz	KIDBRZDOMCLWEI-GFCCVEGCSA-N	-1	1	477.477	2.456	40	0		JEABMM
CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[n-]c(=O)c2nn1C	ZINC000027215639	556275410	/nfs/dbraw/zinc/27/54/10/556275410.db2.gz	AEHJOHLAUWUPQW-UHFFFAOYSA-N	-1	1	474.587	2.023	40	0	in-vitro	JEABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@H](C)C4)[n-]c(=O)c32)c(OC)c1	ZINC000040388744	569824695	/nfs/dbraw/zinc/82/46/95/569824695.db2.gz	VWAZLBAQOMNSPK-GUTXKFCHSA-N	-1	1	455.515	2.334	40	0		JEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[n-]c(=O)c32)c(OC)c1	ZINC000139075583	569866954	/nfs/dbraw/zinc/86/69/54/569866954.db2.gz	VWAZLBAQOMNSPK-UMVBOHGHSA-N	-1	1	455.515	2.334	40	0		JEABMM
CN1C(=O)N/C(=C/c2cc(I)cc(I)c2[O-])C1=O	ZINC000409190101	570161572	/nfs/dbraw/zinc/16/15/72/570161572.db2.gz	KREMPGXRGNKWGQ-FPYGCLRLSA-N	-1	1	470.004	2.124	40	0		JEABMM
CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	ZINC000408583529	570207317	/nfs/dbraw/zinc/20/73/17/570207317.db2.gz	HZKXJBRLJRVXQC-UHFFFAOYSA-N	-1	1	451.453	2.003	40	0		JEABMM
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1OC	ZINC000020459833	521747179	/nfs/dbraw/zinc/74/71/79/521747179.db2.gz	HNNXWYGODUTWSP-UHFFFAOYSA-N	-1	1	490.563	2.442	40	0		JEABMM
CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@@H](c3ccccc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1	ZINC000006878694	554560199	/nfs/dbraw/zinc/56/01/99/554560199.db2.gz	FLJPUOBZRJHVOF-GPMSIDNRSA-N	-1	1	471.457	2.041	40	0		JEABMM
O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000019961041	555572446	/nfs/dbraw/zinc/57/24/46/555572446.db2.gz	BNTXAOXBXGJVRI-SFHVURJKSA-N	-1	1	461.478	2.463	40	0		JEABMM
COc1ccc([C@H]2Oc3ccc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)cc1O	ZINC000141355999	560045192	/nfs/dbraw/zinc/04/51/92/560045192.db2.gz	IIWKLAHNKXXKAJ-HKTJVKLFSA-N	-1	1	482.441	2.363	40	0	biogenic,in-vitro	JEABMM
COc1cc([C@@H]2Oc3ccc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3O[C@H]2CO)ccc1O	ZINC000100038173	569751852	/nfs/dbraw/zinc/75/18/52/569751852.db2.gz	FDQAOULAVFHKBX-PQVVKJAFSA-N	-1	1	482.441	2.363	40	0	endogenous,in-man	JEABMM
COc1cc([C@@H]2Oc3ccc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O	ZINC000100822245	569771480	/nfs/dbraw/zinc/77/14/80/569771480.db2.gz	FDQAOULAVFHKBX-VDVKDMFPSA-N	-1	1	482.441	2.363	40	0	endogenous,in-man	JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccccc2CC)CC(=O)N3)CC1	ZINC000038828259	569808195	/nfs/dbraw/zinc/80/81/95/569808195.db2.gz	IKPLXJNRGNZIDL-MRXNPFEDSA-N	-1	1	467.526	2.176	40	0		JEABMM
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC4)[n-]c(=O)c32)cc1	ZINC000038828417	569808208	/nfs/dbraw/zinc/80/82/08/569808208.db2.gz	HZVKIUIITNBPRM-MRXNPFEDSA-N	-1	1	453.499	2.392	40	0		JEABMM
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc(OC)c1OC	ZINC000040389101	569824919	/nfs/dbraw/zinc/82/49/19/569824919.db2.gz	STMZFLWETZXUJP-JSGCOSHPSA-N	-1	1	471.514	2.239	40	0		JEABMM
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc(OC)c1OC	ZINC000139093354	569867098	/nfs/dbraw/zinc/86/70/98/569867098.db2.gz	STMZFLWETZXUJP-TZMCWYRMSA-N	-1	1	471.514	2.239	40	0		JEABMM
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1	ZINC000213098711	569876220	/nfs/dbraw/zinc/87/62/20/569876220.db2.gz	PZZBPKXEDYSWOH-IYPVNNRCSA-N	-1	1	478.505	2.378	40	0		JEABMM
COc1ccc2c(c1)c([C@H](C(=O)[O-])[N@H+]1C[C@H]3C[C@@H](C1)c1cccc(=O)n1C3)cn2CC(=O)[O-]	ZINC000217543682	569880252	/nfs/dbraw/zinc/88/02/52/569880252.db2.gz	QQHRXMAEXRTSJD-HUYGQZFBSA-N	-1	1	451.479	2.141	40	0		JEABMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)n2)cc1	ZINC000222645480	569887684	/nfs/dbraw/zinc/88/76/84/569887684.db2.gz	IFYKDQZYFZMNPX-UHFFFAOYSA-N	-1	1	486.506	2.276	40	0		JEABMM
Cn1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2sc1=O	ZINC000225676459	570014020	/nfs/dbraw/zinc/01/40/20/570014020.db2.gz	IGXALAAXZZMSQK-UHFFFAOYSA-N	-1	1	453.567	2.185	40	0		JEABMM
CC(C)n1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2sc1=O	ZINC000225706221	570016233	/nfs/dbraw/zinc/01/62/33/570016233.db2.gz	JKDMRTYFBPCXEX-UHFFFAOYSA-N	-1	1	497.620	2.466	40	0		JEABMM
CCC(=O)Nc1cc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC	ZINC000408696631	570018767	/nfs/dbraw/zinc/01/87/67/570018767.db2.gz	CRTTYFVQZRNWHV-UHFFFAOYSA-N	-1	1	450.469	2.418	40	0		JEABMM
O=C([O-])[C@H]1CS[C@@H](c2cc(I)c(O)c(I)c2)N1	ZINC000408737757	570030883	/nfs/dbraw/zinc/03/08/83/570030883.db2.gz	OLDKVRAQAFICGP-APPZFPTMSA-N	-1	1	477.061	2.390	40	0		JEABMM
COc1cc([C@@H]2Oc3ccc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3O[C@@H]2CO)ccc1O	ZINC000100038169	569751816	/nfs/dbraw/zinc/75/18/16/569751816.db2.gz	FDQAOULAVFHKBX-GATIMQMVSA-N	-1	1	482.441	2.363	40	0	endogenous,in-man	JEABMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1	ZINC000038756730	569807407	/nfs/dbraw/zinc/80/74/07/569807407.db2.gz	WWKJRIVNZUGDFW-QGZVFWFLSA-N	-1	1	480.612	2.253	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccccc2OCC)CC(=O)N3)CC1	ZINC000038828248	569808211	/nfs/dbraw/zinc/80/82/11/569808211.db2.gz	QSTXKYVGDXTXDO-HNNXBMFYSA-N	-1	1	483.525	2.013	40	0		JEABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[n-]c(=O)c32)c(OC)c1	ZINC000040388748	569824737	/nfs/dbraw/zinc/82/47/37/569824737.db2.gz	VWAZLBAQOMNSPK-NFAWXSAZSA-N	-1	1	455.515	2.334	40	0		JEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)n2)cc1OC	ZINC000223606476	569917686	/nfs/dbraw/zinc/91/76/86/569917686.db2.gz	DQBMHLNZQQLWAH-UHFFFAOYSA-N	-1	1	488.522	2.368	40	0		JEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)n2)cc1OC	ZINC000223618557	569918022	/nfs/dbraw/zinc/91/80/22/569918022.db2.gz	QYMQZXBYVTZPAK-UHFFFAOYSA-N	-1	1	458.496	2.141	40	0		JEABMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1S(=O)(=O)N1CCCC1	ZINC000225089381	569974309	/nfs/dbraw/zinc/97/43/09/569974309.db2.gz	YULYVCLXASQXDF-UHFFFAOYSA-N	-1	1	477.564	2.234	40	0		JEABMM
COc1ccc([N-]S(=O)(=O)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCOCC1	ZINC000408694143	570016753	/nfs/dbraw/zinc/01/67/53/570016753.db2.gz	CQSFTQKAROTYOP-UHFFFAOYSA-N	-1	1	458.583	2.239	40	0		JEABMM
CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1NC(C)=O	ZINC000408588851	570208633	/nfs/dbraw/zinc/20/86/33/570208633.db2.gz	ZRYHFKKQIYYTPU-UHFFFAOYSA-N	-1	1	450.469	2.418	40	0		JEABMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1	ZINC000020494692	524693689	/nfs/dbraw/zinc/69/36/89/524693689.db2.gz	SOCSCSKYIFAZQA-QGZVFWFLSA-N	-1	1	480.612	2.253	40	0		JEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1OC	ZINC000013679437	555571013	/nfs/dbraw/zinc/57/10/13/555571013.db2.gz	WEDUEOMPLUVNKD-UHFFFAOYSA-N	-1	1	469.585	2.276	40	0		JEABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1	ZINC000026117140	556246965	/nfs/dbraw/zinc/24/69/65/556246965.db2.gz	UOVUCAZMLFRFSX-UHFFFAOYSA-N	-1	1	450.538	2.468	40	0		JEABMM
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000217541769	569880234	/nfs/dbraw/zinc/88/02/34/569880234.db2.gz	HCNSAQHEJBVFLS-JPMUSVJPSA-N	-1	1	478.505	2.378	40	0		JEABMM
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000223053256	569897848	/nfs/dbraw/zinc/89/78/48/569897848.db2.gz	GATPGVGOMGDMNJ-CZUORRHYSA-N	-1	1	453.499	2.247	40	0		JEABMM
CN(Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)COCC(=O)[O-]	ZINC000257343811	570151506	/nfs/dbraw/zinc/15/15/06/570151506.db2.gz	ZUNBKGIIHAXRCF-GNRVTEMESA-N	-1	1	480.920	2.078	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc(C)cc2C)CC(=O)N3)CC1	ZINC000038828335	569808283	/nfs/dbraw/zinc/80/82/83/569808283.db2.gz	LOQUUICWKFGJIZ-INIZCTEOSA-N	-1	1	467.526	2.231	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2cc(C)cc(C)c2)CC(=O)N3)CC1	ZINC000038828290	569808333	/nfs/dbraw/zinc/80/83/33/569808333.db2.gz	UFDYYUNGSPDVPY-QGZVFWFLSA-N	-1	1	467.526	2.231	40	0		JEABMM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	ZINC000040176779	569822963	/nfs/dbraw/zinc/82/29/63/569822963.db2.gz	OGEHWMNYLPBKMM-UHFFFAOYSA-N	-1	1	465.553	2.171	40	0		JEABMM
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388797	569824743	/nfs/dbraw/zinc/82/47/43/569824743.db2.gz	GATPGVGOMGDMNJ-BBRMVZONSA-N	-1	1	453.499	2.247	40	0		JEABMM
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000108149906	569858877	/nfs/dbraw/zinc/85/88/77/569858877.db2.gz	PWSDGPXWLJSLJW-LFYBBSHMSA-N	-1	1	479.239	2.176	40	0		JEABMM
CN1CCN(c2ccc([N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)CC1	ZINC000222767607	569890622	/nfs/dbraw/zinc/89/06/22/569890622.db2.gz	WTMYYRAGCPKLCT-UHFFFAOYSA-N	-1	1	458.569	2.343	40	0		JEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccccc1	ZINC000408551667	570195250	/nfs/dbraw/zinc/19/52/50/570195250.db2.gz	LVGKQCNCRFRFER-UHFFFAOYSA-N	-1	1	461.521	2.396	40	0		JEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)cc(C(=O)OC)c1	ZINC000408586715	570208239	/nfs/dbraw/zinc/20/82/39/570208239.db2.gz	BLSFSBANTRLSSE-CQSZACIVSA-N	-1	1	478.523	2.353	40	0		JEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1	ZINC000408589225	570208730	/nfs/dbraw/zinc/20/87/30/570208730.db2.gz	DZYNHSJUIDORPS-MRXNPFEDSA-N	-1	1	462.524	2.290	40	0		JEABMM
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1OC	ZINC000044903871	521789636	/nfs/dbraw/zinc/78/96/36/521789636.db2.gz	ISFJRYXVWBXSKA-UHFFFAOYSA-N	-1	1	476.536	2.051	40	0		JEABMM
CCOC(=O)CNC(=O)CSc1nnc(-c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)o1	ZINC000013496111	555411149	/nfs/dbraw/zinc/41/11/49/555411149.db2.gz	OIKRKPMYHBXRHQ-UHFFFAOYSA-N	-1	1	476.536	2.309	40	0		JEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc(C(=O)OC)c1	ZINC000020108125	555642749	/nfs/dbraw/zinc/64/27/49/555642749.db2.gz	CZHVNKIWAYXTDS-UHFFFAOYSA-N	-1	1	462.480	2.196	40	0		JEABMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1	ZINC000010314166	555679645	/nfs/dbraw/zinc/67/96/45/555679645.db2.gz	FRIWQVJUGXGTDH-UHFFFAOYSA-N	-1	1	480.612	2.253	40	0		JEABMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1	ZINC000010314765	555680779	/nfs/dbraw/zinc/68/07/79/555680779.db2.gz	OHASIQQOPNOONP-UHFFFAOYSA-N	-1	1	480.612	2.253	40	0		JEABMM
CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@@H](c3ccccc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1	ZINC000011990636	555877528	/nfs/dbraw/zinc/87/75/28/555877528.db2.gz	FLJPUOBZRJHVOF-MDZRGWNJSA-N	-1	1	471.457	2.041	40	0		JEABMM
O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1Cc1ccncc1	ZINC000072321266	560076697	/nfs/dbraw/zinc/07/66/97/560076697.db2.gz	WSIOUOXFECZKKG-FYYLOGMGSA-N	-1	1	453.520	2.343	40	0	biogenic,in-vitro	JEABMM
O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1C1CCOCC1	ZINC000072321546	560077556	/nfs/dbraw/zinc/07/75/56/560077556.db2.gz	ZKKZJJJITRLUFS-IFMALSPDSA-N	-1	1	464.515	2.066	40	0	biogenic,in-vitro	JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccccc2OCC)CC(=O)N3)CC1	ZINC000038828246	569808199	/nfs/dbraw/zinc/80/81/99/569808199.db2.gz	QSTXKYVGDXTXDO-OAHLLOKOSA-N	-1	1	483.525	2.013	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccccc2CC)CC(=O)N3)CC1	ZINC000038828261	569808202	/nfs/dbraw/zinc/80/82/02/569808202.db2.gz	IKPLXJNRGNZIDL-INIZCTEOSA-N	-1	1	467.526	2.176	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC(=O)N3)CC1	ZINC000038828288	569808278	/nfs/dbraw/zinc/80/82/78/569808278.db2.gz	UFDYYUNGSPDVPY-KRWDZBQOSA-N	-1	1	467.526	2.231	40	0		JEABMM
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@H](C)C4)[n-]c(=O)c32)c1	ZINC000040388684	569824455	/nfs/dbraw/zinc/82/44/55/569824455.db2.gz	IQCREORWFRODAQ-GUTXKFCHSA-N	-1	1	455.515	2.334	40	0		JEABMM
CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2	ZINC000139112734	569867249	/nfs/dbraw/zinc/86/72/49/569867249.db2.gz	UIEAOWAYIHJOKQ-LSDHHAIUSA-N	-1	1	453.499	2.375	40	0		JEABMM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1	ZINC000224217660	569936912	/nfs/dbraw/zinc/93/69/12/569936912.db2.gz	DOKDRJYBYNESKW-UHFFFAOYSA-N	-1	1	495.579	2.180	40	0		JEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc(C(=O)OC)c1	ZINC000224632402	569951585	/nfs/dbraw/zinc/95/15/85/569951585.db2.gz	DARHVFLGVCQNGU-UHFFFAOYSA-N	-1	1	458.492	2.360	40	0		JEABMM
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)CC1	ZINC000408600848	569968757	/nfs/dbraw/zinc/96/87/57/569968757.db2.gz	CUIBLMXAQNAGEA-UHFFFAOYSA-N	-1	1	451.932	2.244	40	0		JEABMM
CCn1c2ccc(S(=O)(=O)[N-]c3cc(C(=O)OC)cc(C(=O)OC)c3)cc2sc1=O	ZINC000225694898	570015451	/nfs/dbraw/zinc/01/54/51/570015451.db2.gz	GHWZIFRHZAFUBU-UHFFFAOYSA-N	-1	1	450.494	2.457	40	0		JEABMM
COc1cc([C@@H]2CC(=O)c3c[nH]c4nn(-c5nc(C)cc(=O)[n-]5)c(=O)c-4c3C2)cc(OC)c1OC	ZINC000013639702	555546647	/nfs/dbraw/zinc/54/66/47/555546647.db2.gz	KIDBRZDOMCLWEI-LBPRGKRZSA-N	-1	1	477.477	2.456	40	0		JEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c(C)c1	ZINC000013669324	555558973	/nfs/dbraw/zinc/55/89/73/555558973.db2.gz	UONHZUXFSJOQRS-UHFFFAOYSA-N	-1	1	462.524	2.454	40	0		JEABMM
COc1cc([C@@H]2Oc3ccc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O	ZINC000017044426	556210433	/nfs/dbraw/zinc/21/04/33/556210433.db2.gz	FDQAOULAVFHKBX-OCFYOKIWSA-N	-1	1	482.441	2.363	40	0	endogenous,in-man	JEABMM
O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1Cc1cccnc1	ZINC000072321258	560076711	/nfs/dbraw/zinc/07/67/11/560076711.db2.gz	SBIZSBXNPCZVIP-FYYLOGMGSA-N	-1	1	471.510	2.483	40	0	biogenic,in-vitro	JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(CC)cc2)CC(=O)N3)CC1	ZINC000038828189	569808090	/nfs/dbraw/zinc/80/80/90/569808090.db2.gz	UOXFCASZEHUGJE-QGZVFWFLSA-N	-1	1	467.526	2.176	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N3)CC1	ZINC000038828207	569808104	/nfs/dbraw/zinc/80/81/04/569808104.db2.gz	QAIMKFBKKZSWKD-QGZVFWFLSA-N	-1	1	483.525	2.013	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(C)c(C)c2)CC(=O)N3)CC1	ZINC000038828269	569808205	/nfs/dbraw/zinc/80/82/05/569808205.db2.gz	QLIOIBCOCTYYBY-QGZVFWFLSA-N	-1	1	467.526	2.231	40	0		JEABMM
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000139081765	569866982	/nfs/dbraw/zinc/86/69/82/569866982.db2.gz	AJJOVVXGKYQDKS-GXTWGEPZSA-N	-1	1	471.514	2.097	40	0		JEABMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC	ZINC000408695227	570017670	/nfs/dbraw/zinc/01/76/70/570017670.db2.gz	OJZXYNNNQWAKAP-UHFFFAOYSA-N	-1	1	470.569	2.306	40	0		JEABMM
CN1CCN(Cc2cccc(C(=O)[N-]S(=O)(=O)c3cccc(Br)c3)c2)CC1	ZINC000257208698	570110480	/nfs/dbraw/zinc/11/04/80/570110480.db2.gz	BNHAAYCFRYUHAB-UHFFFAOYSA-N	-1	1	452.374	2.315	40	0		JEABMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl	ZINC000408584625	570207642	/nfs/dbraw/zinc/20/76/42/570207642.db2.gz	SDIFJMOJVLRLJF-UHFFFAOYSA-N	-1	1	471.871	2.266	40	0		JEABMM
COc1cc(CNn2c(-c3ccncc3)n[n-]c2=S)cc(Br)c1OCC(N)=O	ZINC000022110898	555878290	/nfs/dbraw/zinc/87/82/90/555878290.db2.gz	LRWJJHNHFUTDQZ-UHFFFAOYSA-N	-1	1	465.333	2.382	40	0		JEABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	ZINC000026111815	556243557	/nfs/dbraw/zinc/24/35/57/556243557.db2.gz	MFMDYDBZMKCWRG-UHFFFAOYSA-N	-1	1	467.569	2.030	40	0		JEABMM
CSc1ccc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCOCC1	ZINC000026117572	556247307	/nfs/dbraw/zinc/24/73/07/556247307.db2.gz	BEKBIZMKWJMIEL-UHFFFAOYSA-N	-1	1	499.636	2.078	40	0		JEABMM
COc1ccc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)cc1N1CCCC1=O	ZINC000038753684	569806547	/nfs/dbraw/zinc/80/65/47/569806547.db2.gz	MXNZCDZJFRPVKW-UHFFFAOYSA-N	-1	1	453.542	2.019	40	0		JEABMM
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC4)[n-]c(=O)c32)cc1	ZINC000038828419	569808239	/nfs/dbraw/zinc/80/82/39/569808239.db2.gz	HZVKIUIITNBPRM-INIZCTEOSA-N	-1	1	453.499	2.392	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc(C)c(C)c2)CC(=O)N3)CC1	ZINC000038828267	569808336	/nfs/dbraw/zinc/80/83/36/569808336.db2.gz	QLIOIBCOCTYYBY-KRWDZBQOSA-N	-1	1	467.526	2.231	40	0		JEABMM
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000040388867	569824732	/nfs/dbraw/zinc/82/47/32/569824732.db2.gz	AJJOVVXGKYQDKS-JSGCOSHPSA-N	-1	1	471.514	2.097	40	0		JEABMM
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccccc4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040399189	569826108	/nfs/dbraw/zinc/82/61/08/569826108.db2.gz	XMGPYSLFYZWWAD-MRXNPFEDSA-N	-1	1	491.460	2.151	40	0		JEABMM
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1	ZINC000217542847	569880238	/nfs/dbraw/zinc/88/02/38/569880238.db2.gz	PZZBPKXEDYSWOH-JPMUSVJPSA-N	-1	1	478.505	2.378	40	0		JEABMM
CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1[n-]ncc1S(C)(=O)=O)C(=O)CO2	ZINC000257218339	570113593	/nfs/dbraw/zinc/11/35/93/570113593.db2.gz	DCTWIOLWNVYOQJ-OAHLLOKOSA-N	-1	1	460.556	2.200	40	0		JEABMM
CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1n[n-]cc1S(C)(=O)=O)C(=O)CO2	ZINC000257218339	570113594	/nfs/dbraw/zinc/11/35/94/570113594.db2.gz	DCTWIOLWNVYOQJ-OAHLLOKOSA-N	-1	1	460.556	2.200	40	0		JEABMM
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)c(Br)c1[O-]	ZINC000408549429	570194663	/nfs/dbraw/zinc/19/46/63/570194663.db2.gz	SPUOKTOELAVEHL-XBXARRHUSA-N	-1	1	478.093	2.382	40	0		JEABMM
CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@H](c3ccccc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1	ZINC000001255055	194080410	/nfs/dbraw/zinc/08/04/10/194080410.db2.gz	FLJPUOBZRJHVOF-GJYPPUQNSA-N	-1	1	471.457	2.041	40	0		JEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1N1CCCC1=O	ZINC000044845825	525084841	/nfs/dbraw/zinc/08/48/41/525084841.db2.gz	AUCSVWYTVPVWJU-UHFFFAOYSA-N	-1	1	479.580	2.407	40	0		JEABMM
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000022610490	527173684	/nfs/dbraw/zinc/17/36/84/527173684.db2.gz	BJEIPPQVTDLUMZ-SNVBAGLBSA-N	-1	1	471.823	2.343	40	0		JEABMM
CCOC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	ZINC000013671943	555563573	/nfs/dbraw/zinc/56/35/73/555563573.db2.gz	SCMAJZWACJPJFS-UHFFFAOYSA-N	-1	1	462.524	2.454	40	0		JEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC	ZINC000026112107	556243665	/nfs/dbraw/zinc/24/36/65/556243665.db2.gz	RKLNPEYNZWBUJF-UHFFFAOYSA-N	-1	1	467.569	2.030	40	0		JEABMM
O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1Cc1ccncc1	ZINC000072321284	560076626	/nfs/dbraw/zinc/07/66/26/560076626.db2.gz	QJAZMECQTNGSSK-FYYLOGMGSA-N	-1	1	471.510	2.483	40	0	biogenic,in-vitro	JEABMM
COc1cc(OC)c(NC(=O)CSc2nc(C)c(CN3CCOCC3)c(=O)[n-]2)cc1Cl	ZINC000071195235	569696113	/nfs/dbraw/zinc/69/61/13/569696113.db2.gz	BYMSIIQNPJZRAC-UHFFFAOYSA-N	-1	1	468.963	2.312	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N3)CC1	ZINC000038828208	569808021	/nfs/dbraw/zinc/80/80/21/569808021.db2.gz	QAIMKFBKKZSWKD-KRWDZBQOSA-N	-1	1	483.525	2.013	40	0		JEABMM
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000046551762	569845234	/nfs/dbraw/zinc/84/52/34/569845234.db2.gz	PVAPDRLXBJZMQI-OAHLLOKOSA-N	-1	1	473.370	2.167	40	0		JEABMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1NC(C)=O	ZINC000222547909	569885552	/nfs/dbraw/zinc/88/55/52/569885552.db2.gz	BBODWCUXZDLIFH-UHFFFAOYSA-N	-1	1	485.609	2.189	40	0		JEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1	ZINC000408597300	569967236	/nfs/dbraw/zinc/96/72/36/569967236.db2.gz	YMMIZKOYJIBQKK-UHFFFAOYSA-N	-1	1	491.547	2.161	40	0		JEABMM
CN1CCC([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1	ZINC000225409439	569995355	/nfs/dbraw/zinc/99/53/55/569995355.db2.gz	BHDFAEMDTYDKIZ-UHFFFAOYSA-N	-1	1	450.373	2.470	40	0		JEABMM
O=C([O-])[C@@H]1CS[C@@H](c2cc(I)c(O)c(I)c2)N1	ZINC000408737760	570030870	/nfs/dbraw/zinc/03/08/70/570030870.db2.gz	OLDKVRAQAFICGP-CBAPKCEASA-N	-1	1	477.061	2.390	40	0		JEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)cc(C(=O)OC)c1	ZINC000408586702	570208201	/nfs/dbraw/zinc/20/82/01/570208201.db2.gz	BLSFSBANTRLSSE-AWEZNQCLSA-N	-1	1	478.523	2.353	40	0		JEABMM
O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1Cc1cccnc1	ZINC000072321225	560076706	/nfs/dbraw/zinc/07/67/06/560076706.db2.gz	GIXYWXJDBAGMFG-FYYLOGMGSA-N	-1	1	453.520	2.343	40	0	biogenic,in-vitro	JEABMM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1	ZINC000101375649	569795187	/nfs/dbraw/zinc/79/51/87/569795187.db2.gz	JCCHNSQJGGOCAS-QEFHDYNCSA-N	-1	1	463.578	2.436	40	0		JEABMM
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc(OC)c1OC	ZINC000040389099	569824848	/nfs/dbraw/zinc/82/48/48/569824848.db2.gz	STMZFLWETZXUJP-OCCSQVGLSA-N	-1	1	471.514	2.239	40	0		JEABMM
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@H](C)C4)[n-]c(=O)c32)c1	ZINC000139073627	569867008	/nfs/dbraw/zinc/86/70/08/569867008.db2.gz	IQCREORWFRODAQ-VNHYZAJKSA-N	-1	1	455.515	2.334	40	0		JEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)ccc1Cl	ZINC000408693317	570016023	/nfs/dbraw/zinc/01/60/23/570016023.db2.gz	NUMFHGCSHUAUKJ-UHFFFAOYSA-N	-1	1	468.915	2.408	40	0		JEABMM
CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2sc1=O	ZINC000225724018	570017885	/nfs/dbraw/zinc/01/78/85/570017885.db2.gz	VCQVKAJSEINNAX-UHFFFAOYSA-N	-1	1	497.620	2.295	40	0		JEABMM
COc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I	ZINC000408917446	570075785	/nfs/dbraw/zinc/07/57/85/570075785.db2.gz	UOZJVNBFKFWTID-XBXARRHUSA-N	-1	1	470.004	2.085	40	0		JEABMM
CCOc1ccc2nc(NC(=O)CN3CCc4nc(N5CCCC5)[n-]c(=O)c4C3)sc2c1	ZINC000057721422	195358413	/nfs/dbraw/zinc/35/84/13/195358413.db2.gz	QJEXRJQQBRBPHU-UHFFFAOYSA-N	-1	1	454.556	2.375	40	0		JEABMM
COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3O[C@@H]2CO)ccc1O	ZINC000014984516	522965889	/nfs/dbraw/zinc/96/58/89/522965889.db2.gz	FDQAOULAVFHKBX-KMRPREKFSA-N	-1	1	482.441	2.363	40	0	in-man	JEABMM
Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1	ZINC000020494694	524693828	/nfs/dbraw/zinc/69/38/28/524693828.db2.gz	SOCSCSKYIFAZQA-KRWDZBQOSA-N	-1	1	480.612	2.253	40	0		JEABMM
COc1ccccc1NC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000009972780	555572690	/nfs/dbraw/zinc/57/26/90/555572690.db2.gz	HZQYEQQLSANVQA-UHFFFAOYSA-N	-1	1	459.842	2.124	40	0		JEABMM
COc1ccccc1NC(=O)COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000009972780	555572691	/nfs/dbraw/zinc/57/26/91/555572691.db2.gz	HZQYEQQLSANVQA-UHFFFAOYSA-N	-1	1	459.842	2.124	40	0		JEABMM
CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc([N-]S(C)(=O)=O)c3)no2)cc1	ZINC000035425588	560080745	/nfs/dbraw/zinc/08/07/45/560080745.db2.gz	ZXQHQJIOCGDMPA-SFHVURJKSA-N	-1	1	456.528	2.799	40	0	biogenic,in-vitro	JEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@H](C)C4)[n-]c(=O)c32)c(OC)c1	ZINC000139075354	569866951	/nfs/dbraw/zinc/86/69/51/569866951.db2.gz	VWAZLBAQOMNSPK-VNHYZAJKSA-N	-1	1	455.515	2.334	40	0		JEABMM
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4C[C@@H](C)C[C@H](C)C4)[n-]c(=O)c32)c1	ZINC000139073738	569866973	/nfs/dbraw/zinc/86/69/73/569866973.db2.gz	IQCREORWFRODAQ-KCQAQPDRSA-N	-1	1	455.515	2.334	40	0		JEABMM
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000139081650	569866997	/nfs/dbraw/zinc/86/69/97/569866997.db2.gz	AJJOVVXGKYQDKS-TZMCWYRMSA-N	-1	1	471.514	2.097	40	0		JEABMM
COc1ccc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)c(OC)c1	ZINC000408602238	569969532	/nfs/dbraw/zinc/96/95/32/569969532.db2.gz	IKLPMOJGFADPIC-OAHLLOKOSA-N	-1	1	450.513	2.131	40	0		JEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc(C(=O)OC)c1	ZINC000408693529	570016112	/nfs/dbraw/zinc/01/61/12/570016112.db2.gz	YRVOYQKPJJFAPE-UHFFFAOYSA-N	-1	1	476.507	2.305	40	0		JEABMM
O=C([O-])[C@H]1CS[C@H](c2cc(I)c(O)c(I)c2)N1	ZINC000408737764	570031029	/nfs/dbraw/zinc/03/10/29/570031029.db2.gz	OLDKVRAQAFICGP-VXNVDRBHSA-N	-1	1	477.061	2.390	40	0		JEABMM
CCOc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I	ZINC000408919144	570076540	/nfs/dbraw/zinc/07/65/40/570076540.db2.gz	UABJKCMARBIITO-WEVVVXLNSA-N	-1	1	484.031	2.475	40	0		JEABMM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)n1	ZINC000020046529	555617218	/nfs/dbraw/zinc/61/72/18/555617218.db2.gz	UHBUPOMVDOOIBN-UHFFFAOYSA-N	-1	1	461.525	2.210	40	0		JEABMM
O=C(CSc1nc([O-])cc(=O)n1C1CCCCC1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000016032701	556117062	/nfs/dbraw/zinc/11/70/62/556117062.db2.gz	DRHFPYBNAQZHFJ-JKSUJKDBSA-N	-1	1	456.568	2.354	40	0		JEABMM
COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1	ZINC000026118031	556247666	/nfs/dbraw/zinc/24/76/66/556247666.db2.gz	QQBOCTVEUSJTHZ-UHFFFAOYSA-N	-1	1	450.538	2.468	40	0		JEABMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1	ZINC000038756732	569807368	/nfs/dbraw/zinc/80/73/68/569807368.db2.gz	WWKJRIVNZUGDFW-KRWDZBQOSA-N	-1	1	480.612	2.253	40	0		JEABMM
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000040388865	569824661	/nfs/dbraw/zinc/82/46/61/569824661.db2.gz	AJJOVVXGKYQDKS-OCCSQVGLSA-N	-1	1	471.514	2.097	40	0		JEABMM
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388796	569824766	/nfs/dbraw/zinc/82/47/66/569824766.db2.gz	GATPGVGOMGDMNJ-XJKSGUPXSA-N	-1	1	453.499	2.247	40	0		JEABMM
CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2	ZINC000040390523	569825162	/nfs/dbraw/zinc/82/51/62/569825162.db2.gz	UIEAOWAYIHJOKQ-CABCVRRESA-N	-1	1	453.499	2.375	40	0		JEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4C[C@@H](C)C[C@H](C)C4)[n-]c(=O)c32)c(OC)c1	ZINC000139075463	569867021	/nfs/dbraw/zinc/86/70/21/569867021.db2.gz	VWAZLBAQOMNSPK-KCQAQPDRSA-N	-1	1	455.515	2.334	40	0		JEABMM
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc(OC)c1OC	ZINC000139093468	569867057	/nfs/dbraw/zinc/86/70/57/569867057.db2.gz	STMZFLWETZXUJP-GXTWGEPZSA-N	-1	1	471.514	2.239	40	0		JEABMM
CCn1c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)cc2sc1=O	ZINC000225094134	569974612	/nfs/dbraw/zinc/97/46/12/569974612.db2.gz	TXRROOZFZRHADO-UHFFFAOYSA-N	-1	1	477.564	2.365	40	0		JEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)cc1I	ZINC000408619824	569977446	/nfs/dbraw/zinc/97/74/46/569977446.db2.gz	NUNGUWULLFZDEX-UHFFFAOYSA-N	-1	1	473.292	2.291	40	0		JEABMM
CNc1c(I)cc(/C=C2/NC(=S)[N-]C2=O)cc1I	ZINC000408741236	570032162	/nfs/dbraw/zinc/03/21/62/570032162.db2.gz	KTCWPMYDQVMBDU-XBXARRHUSA-N	-1	1	485.088	2.283	40	0		JEABMM
C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1)C(=O)NC1CCCCC1	ZINC000408586254	570208119	/nfs/dbraw/zinc/20/81/19/570208119.db2.gz	AVPTZWUEHGYJRZ-HNNXBMFYSA-N	-1	1	481.596	2.351	40	0		JEABMM
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000022610250	522714208	/nfs/dbraw/zinc/71/42/08/522714208.db2.gz	VDRWQHKPLOGSNJ-AWEZNQCLSA-N	-1	1	471.514	2.097	40	0		JEABMM
COc1cc([C@H]2Oc3cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O	ZINC000005339605	554488620	/nfs/dbraw/zinc/48/86/20/554488620.db2.gz	SEBFKMXJBCUCAI-HVHOJJEHSA-N	-1	1	482.441	2.363	40	0	biogenic	JEABMM
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013541960	555489285	/nfs/dbraw/zinc/48/92/85/555489285.db2.gz	CBENHWCORLVGEQ-HJOGWXRNSA-N	-1	1	459.546	2.096	40	0		JEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)NC(C)C	ZINC000026112342	556243970	/nfs/dbraw/zinc/24/39/70/556243970.db2.gz	KPSYBABVYVKAHW-UHFFFAOYSA-N	-1	1	481.596	2.419	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc(CC)cc2)CC(=O)N3)CC1	ZINC000038828190	569808123	/nfs/dbraw/zinc/80/81/23/569808123.db2.gz	UOXFCASZEHUGJE-KRWDZBQOSA-N	-1	1	467.526	2.176	40	0		JEABMM
CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2	ZINC000040390525	569825174	/nfs/dbraw/zinc/82/51/74/569825174.db2.gz	UIEAOWAYIHJOKQ-GJZGRUSLSA-N	-1	1	453.499	2.375	40	0		JEABMM
O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000046551763	569845201	/nfs/dbraw/zinc/84/52/01/569845201.db2.gz	PVAPDRLXBJZMQI-HNNXBMFYSA-N	-1	1	473.370	2.167	40	0		JEABMM
CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2	ZINC000139112648	569867200	/nfs/dbraw/zinc/86/72/00/569867200.db2.gz	UIEAOWAYIHJOKQ-HUUCEWRRSA-N	-1	1	453.499	2.375	40	0		JEABMM
COc1ccc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)c(OC)c1	ZINC000408602236	569969570	/nfs/dbraw/zinc/96/95/70/569969570.db2.gz	IKLPMOJGFADPIC-HNNXBMFYSA-N	-1	1	450.513	2.131	40	0		JEABMM
O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	ZINC000225078305	569973476	/nfs/dbraw/zinc/97/34/76/569973476.db2.gz	WBDHKHAVVPFDGH-UHFFFAOYSA-N	-1	1	477.564	2.315	40	0		JEABMM
O=C([O-])[C@@H]1CS[C@H](c2cc(I)c(O)c(I)c2)N1	ZINC000408737763	570030838	/nfs/dbraw/zinc/03/08/38/570030838.db2.gz	OLDKVRAQAFICGP-IONNQARKSA-N	-1	1	477.061	2.390	40	0		JEABMM
CNc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I	ZINC000408742302	570032545	/nfs/dbraw/zinc/03/25/45/570032545.db2.gz	QNXYLWNYLDXHDE-XBXARRHUSA-N	-1	1	469.020	2.118	40	0		JEABMM
CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1[n-]ncc1S(C)(=O)=O)C(=O)CO2	ZINC000257218338	570113620	/nfs/dbraw/zinc/11/36/20/570113620.db2.gz	DCTWIOLWNVYOQJ-HNNXBMFYSA-N	-1	1	460.556	2.200	40	0		JEABMM
CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1n[n-]cc1S(C)(=O)=O)C(=O)CO2	ZINC000257218338	570113621	/nfs/dbraw/zinc/11/36/21/570113621.db2.gz	DCTWIOLWNVYOQJ-HNNXBMFYSA-N	-1	1	460.556	2.200	40	0		JEABMM
CN1CCN(Cc2cccc(C(=O)[N-]S(=O)(=O)c3ccc(Br)cc3)c2)CC1	ZINC000257278774	570132281	/nfs/dbraw/zinc/13/22/81/570132281.db2.gz	ODPWVLZPBKKEGV-UHFFFAOYSA-N	-1	1	452.374	2.315	40	0		JEABMM
C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1)C(=O)NC1CCCCC1	ZINC000408586258	570208173	/nfs/dbraw/zinc/20/81/73/570208173.db2.gz	AVPTZWUEHGYJRZ-OAHLLOKOSA-N	-1	1	481.596	2.351	40	0		JEABMM
CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)CC1	ZINC000014867824	523915301	/nfs/dbraw/zinc/91/53/01/523915301.db2.gz	BBRJOPKTWCACIA-UHFFFAOYSA-N	-1	1	474.402	2.186	40	0		JEABMM
O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000019961037	555572436	/nfs/dbraw/zinc/57/24/36/555572436.db2.gz	BNTXAOXBXGJVRI-GOSISDBHSA-N	-1	1	461.478	2.463	40	0		JEABMM
COc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2OC)cc1	ZINC000009972693	555572558	/nfs/dbraw/zinc/57/25/58/555572558.db2.gz	FCXKSJNLQNIBQS-UHFFFAOYSA-N	-1	1	459.842	2.124	40	0		JEABMM
COc1ccc(NC(=O)COc2c(Cl)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2OC)cc1	ZINC000009972693	555572563	/nfs/dbraw/zinc/57/25/63/555572563.db2.gz	FCXKSJNLQNIBQS-UHFFFAOYSA-N	-1	1	459.842	2.124	40	0		JEABMM
COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	ZINC000024258310	556127881	/nfs/dbraw/zinc/12/78/81/556127881.db2.gz	IGHXONNKAKXGPC-UHFFFAOYSA-N	-1	1	468.553	2.457	40	0		JEABMM
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[n-]c(=O)c32)c1	ZINC000040388688	569824673	/nfs/dbraw/zinc/82/46/73/569824673.db2.gz	IQCREORWFRODAQ-NFAWXSAZSA-N	-1	1	455.515	2.334	40	0		JEABMM
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[n-]c(=O)c32)c1	ZINC000139073847	569866958	/nfs/dbraw/zinc/86/69/58/569866958.db2.gz	IQCREORWFRODAQ-UMVBOHGHSA-N	-1	1	455.515	2.334	40	0		JEABMM
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000223053311	569897877	/nfs/dbraw/zinc/89/78/77/569897877.db2.gz	GATPGVGOMGDMNJ-CJNGLKHVSA-N	-1	1	453.499	2.247	40	0		JEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)n2)cc1OC	ZINC000223599516	569917414	/nfs/dbraw/zinc/91/74/14/569917414.db2.gz	HLJISQBCOJMEMC-UHFFFAOYSA-N	-1	1	490.538	2.379	40	0		JEABMM
CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1	ZINC000225676382	570014022	/nfs/dbraw/zinc/01/40/22/570014022.db2.gz	ZXQVYGMGDCEEFR-UHFFFAOYSA-N	-1	1	455.583	2.431	40	0		JEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc(C(=O)OC)c1	ZINC000013680424	555572952	/nfs/dbraw/zinc/57/29/52/555572952.db2.gz	SEWILSFQGAXSSC-UHFFFAOYSA-N	-1	1	464.496	2.207	40	0		JEABMM
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1F	ZINC000009973290	555574050	/nfs/dbraw/zinc/57/40/50/555574050.db2.gz	DPETUKHURDVASC-UHFFFAOYSA-N	-1	1	492.257	2.364	40	0		JEABMM
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1F	ZINC000009973290	555574053	/nfs/dbraw/zinc/57/40/53/555574053.db2.gz	DPETUKHURDVASC-UHFFFAOYSA-N	-1	1	492.257	2.364	40	0		JEABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC	ZINC000026111886	556243485	/nfs/dbraw/zinc/24/34/85/556243485.db2.gz	DBIOAAPINFPPHI-UHFFFAOYSA-N	-1	1	481.596	2.420	40	0		JEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	ZINC000026111991	556243673	/nfs/dbraw/zinc/24/36/73/556243673.db2.gz	OLCOPJRDNNDXPR-UHFFFAOYSA-N	-1	1	481.596	2.420	40	0		JEABMM
CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(C)cc2C)CC(=O)N3)CC1	ZINC000038828337	569808229	/nfs/dbraw/zinc/80/82/29/569808229.db2.gz	LOQUUICWKFGJIZ-MRXNPFEDSA-N	-1	1	467.526	2.231	40	0		JEABMM
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2)CC1	ZINC000408607935	569971588	/nfs/dbraw/zinc/97/15/88/569971588.db2.gz	RBXOVRFYMDZGBC-UHFFFAOYSA-N	-1	1	477.539	2.176	40	0		JEABMM
COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2NC(=O)CCC(=O)[O-])cc1	ZINC000257280009	570132686	/nfs/dbraw/zinc/13/26/86/570132686.db2.gz	OJCCPQKFLHNTKI-CHOVIJNXSA-N	-1	1	460.502	2.197	40	0		JEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1	ZINC000408589220	570208665	/nfs/dbraw/zinc/20/86/65/570208665.db2.gz	DZYNHSJUIDORPS-INIZCTEOSA-N	-1	1	462.524	2.290	40	0		JEABMM
COc1c(I)cc(I)cc1/C=C1/NC(=S)[N-]C1=O	ZINC000016194630	521866613	/nfs/dbraw/zinc/86/66/13/521866613.db2.gz	OXBJBHBCAPOUKP-FPYGCLRLSA-N	-1	1	486.072	2.250	40	0		JEABMM
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000022610248	522706967	/nfs/dbraw/zinc/70/69/67/522706967.db2.gz	VDRWQHKPLOGSNJ-CQSZACIVSA-N	-1	1	471.514	2.097	40	0		JEABMM
COc1cc(-c2nc3c([nH]c(=O)n3-c3ccc(F)cc3)c(C(N)=O)n2)cc(Br)c1[O-]	ZINC000012080828	555904452	/nfs/dbraw/zinc/90/44/52/555904452.db2.gz	RZYQHBZXHWNUEY-UHFFFAOYSA-N	-1	1	474.246	2.491	40	0		JEABMM
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000040399190	569826077	/nfs/dbraw/zinc/82/60/77/569826077.db2.gz	XMGPYSLFYZWWAD-INIZCTEOSA-N	-1	1	491.460	2.151	40	0		JEABMM
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000205693825	569874151	/nfs/dbraw/zinc/87/41/51/569874151.db2.gz	HCNSAQHEJBVFLS-IYPVNNRCSA-N	-1	1	478.505	2.378	40	0		JEABMM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])[N@H+]1C[C@H]3C[C@@H](C1)c1cccc(=O)n1C3)cn2CC(=O)[O-]	ZINC000217543783	569880241	/nfs/dbraw/zinc/88/02/41/569880241.db2.gz	QQHRXMAEXRTSJD-USGALAMMSA-N	-1	1	451.479	2.141	40	0		JEABMM
CN1CCN(Cc2cccc(C(=O)[N-]S(=O)(=O)c3ccccc3Br)c2)CC1	ZINC000257295825	570137201	/nfs/dbraw/zinc/13/72/01/570137201.db2.gz	RABFBMORMIHNEB-UHFFFAOYSA-N	-1	1	452.374	2.315	40	0		JEABMM