smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1Cl	ZINC000003654977	194351590	/nfs/dbraw/zinc/35/15/90/194351590.db2.gz	NDSRMYHCTOKFFM-UHFFFAOYSA-N	-1	0	459.749	3.821	10	0		JHAERM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1	ZINC000004732412	194394109	/nfs/dbraw/zinc/39/41/09/194394109.db2.gz	NQHMLLNIROOFBO-LBPRGKRZSA-N	-1	0	481.368	3.724	10	0		JHAERM
COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2	ZINC000004732514	194394032	/nfs/dbraw/zinc/39/40/32/194394032.db2.gz	CVLFYWJOCUEKEF-GFCCVEGCSA-N	-1	0	453.358	3.864	10	0		JHAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000096399440	130077134	/nfs/dbraw/zinc/07/71/34/130077134.db2.gz	UNUJVARCRPMQTB-UHFFFAOYSA-N	-1	0	456.506	3.927	10	0		JHAERM
CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)[O-]	ZINC000002581138	554237621	/nfs/dbraw/zinc/23/76/21/554237621.db2.gz	JFLIEUQNMSCCTP-LEWJYISDSA-N	-1	0	452.507	3.988	10	0		JHAERM
O=C([O-])c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1	ZINC000015049894	555866448	/nfs/dbraw/zinc/86/64/48/555866448.db2.gz	DEQVUUPZNDYLLH-DHDCSXOGSA-N	-1	0	461.293	3.822	10	0		JHAERM
O=C([N-]S(=O)(=O)c1cc(Br)c(Cl)s1)Nc1ncc(Br)s1	ZINC000045393467	563195265	/nfs/dbraw/zinc/19/52/65/563195265.db2.gz	KCDHTUJNBLJXDX-UHFFFAOYSA-N	-1	0	481.600	3.893	10	0		JHAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000096399439	130077105	/nfs/dbraw/zinc/07/71/05/130077105.db2.gz	XLNDAWQSLFCPEF-UHFFFAOYSA-N	-1	0	462.535	3.988	10	0		JHAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)c21	ZINC000002458901	554222641	/nfs/dbraw/zinc/22/26/41/554222641.db2.gz	WDFVNOVEDFALIB-UHFFFAOYSA-N	-1	0	469.357	3.566	10	0		JHAERM
COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O	ZINC000020312448	555769946	/nfs/dbraw/zinc/76/99/46/555769946.db2.gz	RDUODJRXPGLMTD-LPXFMOJISA-N	-1	0	471.487	3.570	10	0		JHAERM
CC[C@@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3ccccc3C)c2C(=O)OC)C1	ZINC000011963569	555870363	/nfs/dbraw/zinc/87/03/63/555870363.db2.gz	NAACHMRDLLGNMR-CYBMUJFWSA-N	-1	0	450.582	3.575	10	0		JHAERM
CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC1	ZINC000103591170	569836434	/nfs/dbraw/zinc/83/64/34/569836434.db2.gz	XMXSUTQQSCOJBE-ZFFYZDHPSA-N	-1	0	464.606	3.988	10	0	in-vitro	JHAERM
CC(C)(C)OC(=O)N1CCC(n2c(=O)c3cc(Cl)ccc3nc2SCC(=O)[O-])CC1	ZINC000073660651	518801606	/nfs/dbraw/zinc/80/16/06/518801606.db2.gz	IFVDFRVQZGUAIH-UHFFFAOYSA-N	-1	0	453.948	3.799	10	0		JHAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(Cc4cccc(F)c4)CC3)c(C(=O)[O-])c2)cc1	ZINC000064979061	523761001	/nfs/dbraw/zinc/76/10/01/523761001.db2.gz	VVAOTEXOPPQPFP-UHFFFAOYSA-N	-1	0	464.497	3.502	10	0		JHAERM
Cc1cccc(C(=O)Nc2cnc(N3CCCN(c4ccc(Cl)nn4)CC3)c(C(=O)[O-])c2)c1	ZINC000064979023	524223561	/nfs/dbraw/zinc/22/35/61/524223561.db2.gz	QLSMWCYGIXICOA-UHFFFAOYSA-N	-1	0	466.929	3.501	10	0		JHAERM
O=C([O-])[C@@H](NC(=O)c1cc(Br)ccc1I)C1CCCCC1	ZINC000038036440	527653029	/nfs/dbraw/zinc/65/30/29/527653029.db2.gz	IGHLIWGWFLUXFF-ZDUSSCGKSA-N	-1	0	466.113	3.817	10	0		JHAERM
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1	ZINC000008685583	562952519	/nfs/dbraw/zinc/95/25/19/562952519.db2.gz	QIOCURSVBYILSV-OAHLLOKOSA-N	-1	0	450.582	3.885	10	0		JHAERM
CCCc1c(O)c(C(C)=O)ccc1OCCCS(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1	ZINC000028242421	563058710	/nfs/dbraw/zinc/05/87/10/563058710.db2.gz	ZAKKEARLDPTRLX-UHFFFAOYSA-N	-1	0	476.547	3.838	10	0	investigational	JHAERM
O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)ccc2F)ccc1N1CC[NH+](C2CCCCC2)CC1	ZINC000064491169	569618055	/nfs/dbraw/zinc/61/80/55/569618055.db2.gz	XWQWARRFNPPRND-UHFFFAOYSA-N	-1	0	479.549	3.919	10	0		JHAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000098063934	569750092	/nfs/dbraw/zinc/75/00/92/569750092.db2.gz	WUAUEDCPASXHOJ-TZIWHRDSSA-N	-1	0	498.576	3.774	10	0		JHAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)[O-])c(=O)cc1[C@@H](NC(C)=O)CC2	ZINC000098063935	569750206	/nfs/dbraw/zinc/75/02/06/569750206.db2.gz	WUAUEDCPASXHOJ-PZJWPPBQSA-N	-1	0	498.576	3.774	10	0		JHAERM
CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4cccs4)cc3C(=O)[O-])CC2)cc1	ZINC000064978458	518354040	/nfs/dbraw/zinc/35/40/40/518354040.db2.gz	ILMVGONCSJBOSB-UHFFFAOYSA-N	-1	0	450.520	3.623	10	0		JHAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1	ZINC000002459259	554222490	/nfs/dbraw/zinc/22/24/90/554222490.db2.gz	QCXYEOBLLCJGCZ-UHFFFAOYSA-N	-1	0	451.342	3.558	10	0		JHAERM
CC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1	ZINC000002459295	554222953	/nfs/dbraw/zinc/22/29/53/554222953.db2.gz	ZXCIOPQVEOEIHC-UHFFFAOYSA-N	-1	0	463.353	3.752	10	0		JHAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccccc1C)CN(C(=O)c1ccccc1)CC2	ZINC000014999488	555843943	/nfs/dbraw/zinc/84/39/43/555843943.db2.gz	PXWOSUIOZYAKEP-UHFFFAOYSA-N	-1	0	470.572	3.842	10	0		JHAERM
COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O	ZINC000012381064	555969696	/nfs/dbraw/zinc/96/96/96/555969696.db2.gz	AEYZLJFVCQFXSX-LPXFMOJISA-N	-1	0	471.487	3.570	10	0		JHAERM
CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1OCC	ZINC000004001691	562931863	/nfs/dbraw/zinc/93/18/63/562931863.db2.gz	RMSYWAHYSPWIEV-UHFFFAOYSA-N	-1	0	459.524	3.762	10	0		JHAERM
CC1=NN(c2cccc(S(=O)(=O)[O-])c2)[C@]2(C1)SCC(=O)N2c1nc2ccccc2s1	ZINC000006009775	562936328	/nfs/dbraw/zinc/93/63/28/562936328.db2.gz	KLIAGZQAAJEKFQ-LJQANCHMSA-N	-1	0	460.562	3.563	10	0		JHAERM
COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)ncn2)cc1	ZINC000033972992	563111462	/nfs/dbraw/zinc/11/14/62/563111462.db2.gz	CHHXEZSCHQVSRE-HXUWFJFHSA-N	-1	0	480.546	3.687	10	0	world	JHAERM
O=C([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1NCCCN1CCCC1=O	ZINC000070451263	569695217	/nfs/dbraw/zinc/69/52/17/569695217.db2.gz	CVBSENMAMKNFSW-UHFFFAOYSA-N	-1	0	485.484	3.629	10	0		JHAERM
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)[O-])C1	ZINC000085474952	518817610	/nfs/dbraw/zinc/81/76/10/518817610.db2.gz	MDJLYIHNKUJSBA-PZJWPPBQSA-N	-1	0	452.507	3.845	10	0		JHAERM
CCOC(=O)[C@@H]1CCCN(c2ncc(NC(=O)c3ccc(Br)cc3)cc2C(=O)[O-])C1	ZINC000064978498	521122326	/nfs/dbraw/zinc/12/23/26/521122326.db2.gz	ZCOYNVCWKUQUKM-CQSZACIVSA-N	-1	0	476.327	3.574	10	0		JHAERM
CCOc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1	ZINC000004732398	521130146	/nfs/dbraw/zinc/13/01/46/521130146.db2.gz	QMXMLYSJLAYBSR-GFCCVEGCSA-N	-1	0	453.358	3.946	10	0		JHAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1OC	ZINC000004732323	524685948	/nfs/dbraw/zinc/68/59/48/524685948.db2.gz	JFEHIMKTOHBENW-NSHDSACASA-N	-1	0	469.357	3.565	10	0		JHAERM
O=C(Nc1ccc(O)cc1)c1cc(I)cc(I)c1[O-]	ZINC000040939346	563158685	/nfs/dbraw/zinc/15/86/85/563158685.db2.gz	GIQHXXLEWZVBLC-UHFFFAOYSA-N	-1	0	481.027	3.559	10	0		JHAERM
CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1	ZINC000002459314	194161499	/nfs/dbraw/zinc/16/14/99/194161499.db2.gz	GLCLFPPNFNCOTH-UHFFFAOYSA-N	-1	0	478.368	3.507	10	0		JHAERM
COc1ccc(OC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1	ZINC000004732414	194394020	/nfs/dbraw/zinc/39/40/20/194394020.db2.gz	GXRAYHRYZFTTHR-LLVKDONJSA-N	-1	0	469.357	3.565	10	0		JHAERM
COc1ccccc1C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)[O-])C3=O)cc1	ZINC000059315570	195397534	/nfs/dbraw/zinc/39/75/34/195397534.db2.gz	RCTOYMAHBWBCFS-UHFFFAOYSA-N	-1	0	460.442	3.811	10	0		JHAERM
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)[O-])CC[C@@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C	ZINC000014985995	523787430	/nfs/dbraw/zinc/78/74/30/523787430.db2.gz	NGGMYCMLYOUNGM-FIROFNOKSA-N	-1	0	458.551	3.915	10	0		JHAERM
O=C([O-])CC1(CC(=O)N2CC[C@H]3NC(=O)N(c4ccc(Oc5ccccc5)cc4)C(=O)[C@H]32)CCCC1	ZINC000004278043	527568644	/nfs/dbraw/zinc/56/86/44/527568644.db2.gz	BOOLHPVZXIHCJG-QPPBQGQZSA-N	-1	0	491.544	3.930	10	0	biogenic	JHAERM
COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O	ZINC000020312453	555769972	/nfs/dbraw/zinc/76/99/72/555769972.db2.gz	RDUODJRXPGLMTD-JFENUBAZSA-N	-1	0	471.487	3.570	10	0		JHAERM
O=C([O-])c1nn(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(=O)c2ccccc21	ZINC000003313298	194277630	/nfs/dbraw/zinc/27/76/30/194277630.db2.gz	HLKGUXBLVUVLBM-UHFFFAOYSA-N	-1	0	461.861	3.618	10	0		JHAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4ccccc4F)CC3)c(C(=O)[O-])c2)cc1	ZINC000064978728	523761036	/nfs/dbraw/zinc/76/10/36/523761036.db2.gz	LCDRRCVGTNTQDO-UHFFFAOYSA-N	-1	0	450.470	3.506	10	0		JHAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1OC	ZINC000004732319	524686565	/nfs/dbraw/zinc/68/65/65/524686565.db2.gz	JFEHIMKTOHBENW-LLVKDONJSA-N	-1	0	469.357	3.565	10	0		JHAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc3c(c1)CCC3)CN(C(=O)C(C)(C)C)CC2	ZINC000012150233	555922501	/nfs/dbraw/zinc/92/25/01/555922501.db2.gz	FRVWUCZCMQENRZ-UHFFFAOYSA-N	-1	0	476.620	3.755	10	0		JHAERM
COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)ncn2)cc1	ZINC000033972993	563111472	/nfs/dbraw/zinc/11/14/72/563111472.db2.gz	CHHXEZSCHQVSRE-FQEVSTJZSA-N	-1	0	480.546	3.687	10	0	world	JHAERM
O=C([O-])c1ccc(CN2Cc3nc[nH]c3C[C@H]2C(=O)N2CCC(Cc3ccccc3)CC2)cc1	ZINC000031153771	556392519	/nfs/dbraw/zinc/39/25/19/556392519.db2.gz	JEMHMAWYPMTTFT-VWLOTQADSA-N	-1	0	458.562	3.516	10	0	biogenic	JHAERM
O=C([O-])CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1	ZINC000027641793	563048107	/nfs/dbraw/zinc/04/81/07/563048107.db2.gz	WWSWYXNVCBLWNZ-NYVLTPPFSA-N	-1	0	458.473	3.560	10	0	in-vitro	JHAERM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Br)cc3)c21	ZINC000003654988	194351824	/nfs/dbraw/zinc/35/18/24/194351824.db2.gz	YLFUJGDPDWWVGI-UHFFFAOYSA-N	-1	0	474.174	3.921	10	0		JHAERM
CC[C@H](C)NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1c(C)c(C(=O)[O-])nn1CC	ZINC000096317803	130062325	/nfs/dbraw/zinc/06/23/25/130062325.db2.gz	GJTWFOCSIHMSJN-AWEZNQCLSA-N	-1	0	492.598	3.907	10	0		JHAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c(OC)c1	ZINC000004732368	524685312	/nfs/dbraw/zinc/68/53/12/524685312.db2.gz	FIKJTCDAYUFJBA-NSHDSACASA-N	-1	0	469.357	3.565	10	0		JHAERM
O=C(/C=C\c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000033307046	527653638	/nfs/dbraw/zinc/65/36/38/527653638.db2.gz	NNYVULZEFKSQNE-WCIBSUBMSA-N	-1	0	459.325	3.692	10	0		JHAERM
CSCCC(=O)NCc1nc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)oc1C	ZINC000012151577	555924503	/nfs/dbraw/zinc/92/45/03/555924503.db2.gz	YJAVOLTWXRTLJR-UHFFFAOYSA-N	-1	0	463.556	3.959	10	0		JHAERM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1	ZINC000004732372	521546168	/nfs/dbraw/zinc/54/61/68/521546168.db2.gz	JFIQEBRAGVQHIY-LBPRGKRZSA-N	-1	0	481.368	3.724	10	0		JHAERM
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)[O-])CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	ZINC000013827747	523788528	/nfs/dbraw/zinc/78/85/28/523788528.db2.gz	NGGMYCMLYOUNGM-AQNYUNCMSA-N	-1	0	458.551	3.915	10	0	in-vivo	JHAERM
Cc1ccccc1C(=O)Nc1cnc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)[O-])c1	ZINC000064979022	525066662	/nfs/dbraw/zinc/06/66/62/525066662.db2.gz	AEWWFOMWVHIRCM-UHFFFAOYSA-N	-1	0	466.929	3.501	10	0		JHAERM
COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O	ZINC000012381063	555969677	/nfs/dbraw/zinc/96/96/77/555969677.db2.gz	AEYZLJFVCQFXSX-JFENUBAZSA-N	-1	0	471.487	3.570	10	0		JHAERM
CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4cccc(C)c4)cc3C(=O)[O-])CC2)cc1	ZINC000064978457	518353788	/nfs/dbraw/zinc/35/37/88/518353788.db2.gz	PTFZMVHANSNQST-UHFFFAOYSA-N	-1	0	458.518	3.870	10	0		JHAERM
COC(=O)c1cc(CNC(=O)Cc2cccc(F)c2)cc([N-]S(=O)(=O)c2ccccc2Cl)c1	ZINC000012246696	521849472	/nfs/dbraw/zinc/84/94/72/521849472.db2.gz	BFIXGGXBTULJFG-UHFFFAOYSA-N	-1	0	490.940	3.925	10	0		JHAERM
O=C([O-])CCC/C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1	ZINC000013545808	527572703	/nfs/dbraw/zinc/57/27/03/527572703.db2.gz	WWSWYXNVCBLWNZ-PVHCAJHJSA-N	-1	0	458.473	3.560	10	0		JHAERM
C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1	ZINC000226772177	570038508	/nfs/dbraw/zinc/03/85/08/570038508.db2.gz	KZEIIJOLBALGRN-RUZDIDTESA-N	-1	0	465.527	3.929	10	0		JHAERM
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	ZINC000004001652	194368432	/nfs/dbraw/zinc/36/84/32/194368432.db2.gz	GVNIQKASPKJBGK-UHFFFAOYSA-N	-1	0	468.579	3.671	10	0		JHAERM
Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978968	527622662	/nfs/dbraw/zinc/62/26/62/527622662.db2.gz	CHDQGSYRCZSICS-UHFFFAOYSA-N	-1	0	486.370	3.824	10	0		JHAERM
O=C(/C=C\c1cccs1)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000033363272	527658677	/nfs/dbraw/zinc/65/86/77/527658677.db2.gz	CJUSTOVOZOBIJT-YVMONPNESA-N	-1	0	450.592	3.532	10	0		JHAERM
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-]	ZINC000098063919	569750109	/nfs/dbraw/zinc/75/01/09/569750109.db2.gz	WZRGFZBZIASXGQ-XTIXSBCISA-N	-1	0	498.576	3.774	10	0		JHAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4ccc(F)cc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000064978721	523761290	/nfs/dbraw/zinc/76/12/90/523761290.db2.gz	YMRXEMJUUCCESX-UHFFFAOYSA-N	-1	0	450.470	3.506	10	0		JHAERM
O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000064978779	526351755	/nfs/dbraw/zinc/35/17/55/526351755.db2.gz	MDOOMJIDMTXXBD-UHFFFAOYSA-N	-1	0	480.952	3.887	10	0		JHAERM
O=C([O-])C[C@@H]1CCCCN1C(=O)c1cc(Br)ccc1I	ZINC000038025386	527626970	/nfs/dbraw/zinc/62/69/70/527626970.db2.gz	IMXWGOFZGHXRJI-JTQLQIEISA-N	-1	0	452.086	3.523	10	0		JHAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)C1CCC1)CC2	ZINC000011912293	555860643	/nfs/dbraw/zinc/86/06/43/555860643.db2.gz	HXWQZCHNCHILEG-UHFFFAOYSA-N	-1	0	462.593	3.637	10	0		JHAERM
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000008400477	562939109	/nfs/dbraw/zinc/93/91/09/562939109.db2.gz	LVKWYVRJCVWPCV-MFOYZWKCSA-N	-1	0	490.921	3.795	10	0		JHAERM
CCOc1ccccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2	ZINC000004732487	194393980	/nfs/dbraw/zinc/39/39/80/194393980.db2.gz	AVWJQYADIRNFAM-GFCCVEGCSA-N	-1	0	453.358	3.946	10	0		JHAERM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1	ZINC000004732370	521545580	/nfs/dbraw/zinc/54/55/80/521545580.db2.gz	JFIQEBRAGVQHIY-GFCCVEGCSA-N	-1	0	481.368	3.724	10	0		JHAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4ccc(C(C)=O)cc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000064978461	523760979	/nfs/dbraw/zinc/76/09/79/523760979.db2.gz	TWTPMFSKLIKLEW-UHFFFAOYSA-N	-1	0	474.517	3.570	10	0		JHAERM
CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-]	ZINC000020285051	555754182	/nfs/dbraw/zinc/75/41/82/555754182.db2.gz	BDEVRYAYPRVDOG-UHFFFAOYSA-N	-1	0	470.469	3.675	10	0		JHAERM
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)[O-])CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@H]1CC=C(C)C	ZINC000004098265	560195412	/nfs/dbraw/zinc/19/54/12/560195412.db2.gz	NGGMYCMLYOUNGM-AFISTTPQSA-N	-1	0	458.551	3.915	10	0	in-vitro	JHAERM
C[C@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)[O-]	ZINC000034355949	569639977	/nfs/dbraw/zinc/63/99/77/569639977.db2.gz	CNIGFESSDPOCKS-ZDUSSCGKSA-N	-1	0	454.410	3.524	10	0		JHAERM
CCOc1ccc(OCC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1	ZINC000002494247	554227851	/nfs/dbraw/zinc/22/78/51/554227851.db2.gz	SGORHEZXQSXUSW-UHFFFAOYSA-N	-1	0	483.384	3.956	10	0		JHAERM
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000015721550	555955977	/nfs/dbraw/zinc/95/59/77/555955977.db2.gz	PRVOFXHSFOVHHN-VXKWHMMOSA-N	-1	0	451.523	3.621	10	0		JHAERM
Cc1nn(-c2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)c(C)c1Br	ZINC000029402783	563102598	/nfs/dbraw/zinc/10/25/98/563102598.db2.gz	GAJHZTHQNIOPGT-UHFFFAOYSA-N	-1	0	455.378	3.572	10	0		JHAERM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1	ZINC000004732408	194394086	/nfs/dbraw/zinc/39/40/86/194394086.db2.gz	NQHMLLNIROOFBO-GFCCVEGCSA-N	-1	0	481.368	3.724	10	0		JHAERM
CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)[O-])CC2)cc1	ZINC000064978455	518352904	/nfs/dbraw/zinc/35/29/04/518352904.db2.gz	HXMJCWOHYADIIE-UHFFFAOYSA-N	-1	0	462.481	3.700	10	0		JHAERM
O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[n-]c1=O)N1CCN(c2ccccc2F)CC1	ZINC000034768439	569658952	/nfs/dbraw/zinc/65/89/52/569658952.db2.gz	NHFPIHQQKNIIBO-UHFFFAOYSA-N	-1	0	489.473	3.607	10	0		JHAERM
C[C@H](CCCOC(=O)CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000072131474	569699711	/nfs/dbraw/zinc/69/97/11/569699711.db2.gz	HUZHTVOPEPKVLN-XETINUOOSA-N	-1	0	492.653	3.980	10	0	in-vitro	JHAERM
Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(c2ccc(F)cc2)CC1	ZINC000032961909	556579787	/nfs/dbraw/zinc/57/97/87/556579787.db2.gz	NDMMEIVROXIHOR-UHFFFAOYSA-N	-1	0	469.538	3.960	10	0		JHAERM
O=C([O-])C[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1CC1=NCCc2cc(F)ccc21	ZINC000049590589	560083670	/nfs/dbraw/zinc/08/36/70/560083670.db2.gz	NHAFXCVGFJBKJZ-YJBOKZPZSA-N	-1	0	452.482	3.543	10	0	biogenic	JHAERM
CC(C)c1cc([C@H](C)CO)c(CO)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000065739947	569676455	/nfs/dbraw/zinc/67/64/55/569676455.db2.gz	PBTHGQZSTBTYKG-PLKMIJJCSA-N	-1	0	460.542	3.804	10	0	in-vitro	JHAERM
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000098063933	569750113	/nfs/dbraw/zinc/75/01/13/569750113.db2.gz	WUAUEDCPASXHOJ-CTNGQTDRSA-N	-1	0	498.576	3.774	10	0		JHAERM
CCc1c2c(ccc1N(C=O)c1ccccn1)N(C)[C@@H](CNc1ccc(C#N)cc1)N2[C@H](C)C(=O)[O-]	ZINC000101396138	569796162	/nfs/dbraw/zinc/79/61/62/569796162.db2.gz	KCCHHGCNROXUTA-IQGLISFBSA-N	-1	0	484.560	3.978	10	0		JHAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cccc(C)c1)CN(C(=O)CC(C)C)CC2	ZINC000299759791	570174518	/nfs/dbraw/zinc/17/45/18/570174518.db2.gz	PIHKLTFGLPKISV-UHFFFAOYSA-N	-1	0	450.582	3.575	10	0		JHAERM
COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2	ZINC000004732518	194394092	/nfs/dbraw/zinc/39/40/92/194394092.db2.gz	CVLFYWJOCUEKEF-LBPRGKRZSA-N	-1	0	453.358	3.864	10	0		JHAERM
CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)[O-])CC2)cc1	ZINC000064978454	518353623	/nfs/dbraw/zinc/35/36/23/518353623.db2.gz	BVQDYMNQQITHPR-UHFFFAOYSA-N	-1	0	462.481	3.700	10	0		JHAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c(OC)c1	ZINC000004732365	524686002	/nfs/dbraw/zinc/68/60/02/524686002.db2.gz	FIKJTCDAYUFJBA-LLVKDONJSA-N	-1	0	469.357	3.565	10	0		JHAERM
COc1ccc([C@H](C)Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1OC	ZINC000073708403	525338623	/nfs/dbraw/zinc/33/86/23/525338623.db2.gz	YSKFSMPWMIULMO-KRWDZBQOSA-N	-1	0	478.549	3.689	10	0		JHAERM
CCOc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1	ZINC000002459284	194161437	/nfs/dbraw/zinc/16/14/37/194161437.db2.gz	ACMNTAHVMXPWKE-UHFFFAOYSA-N	-1	0	465.369	3.948	10	0		JHAERM
CCOc1ccc(S(=O)(=O)Nc2ccc(N(C)CCc3c(C)noc3C)c(C(=O)[O-])c2)cc1	ZINC000021883429	521212220	/nfs/dbraw/zinc/21/22/20/521212220.db2.gz	DOCRMHDGQZRLHJ-UHFFFAOYSA-N	-1	0	473.551	3.868	10	0		JHAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(F)c(F)c1)CN(C(=O)CC(C)(C)C)CC2	ZINC000012457019	521791404	/nfs/dbraw/zinc/79/14/04/521791404.db2.gz	SZGZQLITYSSIAK-UHFFFAOYSA-N	-1	0	486.562	3.935	10	0		JHAERM
Cc1cc(Cn2cnc3c2C[C@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N	ZINC000028103246	563056168	/nfs/dbraw/zinc/05/61/68/563056168.db2.gz	KLVDUSUYBDMJKR-AREMUKBSSA-N	-1	0	480.568	3.992	10	0	in-vitro	JHAERM
CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-]	ZINC000253370845	570095227	/nfs/dbraw/zinc/09/52/27/570095227.db2.gz	WZRGFZBZIASXGQ-ULNAFTNLSA-N	-1	0	498.576	3.774	10	0		JHAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1OC	ZINC000002496497	194161800	/nfs/dbraw/zinc/16/18/00/194161800.db2.gz	PNVKYZUMQWIBIM-UHFFFAOYSA-N	-1	0	481.368	3.566	10	0		JHAERM
CCOc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1	ZINC000004732400	194394054	/nfs/dbraw/zinc/39/40/54/194394054.db2.gz	QMXMLYSJLAYBSR-LBPRGKRZSA-N	-1	0	453.358	3.946	10	0		JHAERM
CCOc1ccccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000004732299	521553647	/nfs/dbraw/zinc/55/36/47/521553647.db2.gz	LBASKRVCLKOYPH-UHFFFAOYSA-N	-1	0	465.369	3.948	10	0		JHAERM
COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000004732306	523843791	/nfs/dbraw/zinc/84/37/91/523843791.db2.gz	OYWBSOQGTNVQDB-UHFFFAOYSA-N	-1	0	465.369	3.866	10	0		JHAERM
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)[O-])c(=O)cc1[C@H](NC(C)=O)CC2	ZINC000098063932	569750118	/nfs/dbraw/zinc/75/01/18/569750118.db2.gz	HWEFYAQNJGOSTJ-HXUWFJFHSA-N	-1	0	498.576	3.920	10	0		JHAERM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4ccccc4OC)CC3)c(OC(F)F)c21	ZINC000000598759	562918378	/nfs/dbraw/zinc/91/83/78/562918378.db2.gz	DEISLDFBMJLVTC-UHFFFAOYSA-N	-1	0	491.466	3.795	10	0	investigational	JHAERM
CO[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)[O-])CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	ZINC000077292946	569705806	/nfs/dbraw/zinc/70/58/06/569705806.db2.gz	NGGMYCMLYOUNGM-HVXGILEMSA-N	-1	0	458.551	3.915	10	0	in-vitro	JHAERM
CCOC(=O)C1CCN(c2ncc(NC(=O)c3ccc(Br)cc3)cc2C(=O)[O-])CC1	ZINC000064978556	520587948	/nfs/dbraw/zinc/58/79/48/520587948.db2.gz	FNARUAYDJHYHQL-UHFFFAOYSA-N	-1	0	476.327	3.574	10	0		JHAERM
Cc1ccc(C(=O)Nc2cnc(N3CCCN(c4ccc(Cl)nn4)CC3)c(C(=O)[O-])c2)cc1	ZINC000064979019	526227224	/nfs/dbraw/zinc/22/72/24/526227224.db2.gz	YSJHAKXXBGOURZ-UHFFFAOYSA-N	-1	0	466.929	3.501	10	0		JHAERM
Cc1ccc2[nH]cc(CCn3c(C)c4c(cc3=O)[n-]n(-c3nc5ccccc5s3)c4=O)c2c1	ZINC000138040546	569865641	/nfs/dbraw/zinc/86/56/41/569865641.db2.gz	ZTJSWWCUOFMARH-UHFFFAOYSA-O	-1	0	456.551	3.685	10	0		JHAERM
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-]	ZINC000253370844	570095200	/nfs/dbraw/zinc/09/52/00/570095200.db2.gz	WZRGFZBZIASXGQ-BSTGMLCMSA-N	-1	0	498.576	3.774	10	0		JHAERM
CC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1	ZINC000004732436	194394160	/nfs/dbraw/zinc/39/41/60/194394160.db2.gz	JMIVWSWLWMBJJV-NSHDSACASA-N	-1	0	451.342	3.750	10	0		JHAERM
COCCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(Cl)c3)c(OC)c2)[n-]c1=O	ZINC000034766508	523315941	/nfs/dbraw/zinc/31/59/41/523315941.db2.gz	SIKXLUJOKHTKEY-UHFFFAOYSA-N	-1	0	486.956	3.571	10	0		JHAERM
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1	ZINC000008685582	562952499	/nfs/dbraw/zinc/95/24/99/562952499.db2.gz	QIOCURSVBYILSV-HNNXBMFYSA-N	-1	0	450.582	3.885	10	0		JHAERM
C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1	ZINC000226772173	570038473	/nfs/dbraw/zinc/03/84/73/570038473.db2.gz	KZEIIJOLBALGRN-VWLOTQADSA-N	-1	0	465.527	3.929	10	0		JHAERM
CC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1	ZINC000004732434	194394180	/nfs/dbraw/zinc/39/41/80/194394180.db2.gz	JMIVWSWLWMBJJV-LLVKDONJSA-N	-1	0	451.342	3.750	10	0		JHAERM
CCOc1ccccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2	ZINC000004732491	194393973	/nfs/dbraw/zinc/39/39/73/194393973.db2.gz	AVWJQYADIRNFAM-LBPRGKRZSA-N	-1	0	453.358	3.946	10	0		JHAERM
CCN(CC)c1ccc(C2=C(S(=O)(=O)c3ccccc3)C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)o1	ZINC000039126829	520889609	/nfs/dbraw/zinc/88/96/09/520889609.db2.gz	ITLWHVDRUKKUDU-UHFFFAOYSA-N	-1	0	494.525	3.582	10	0		JHAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4cc(C)ccc4C)CC3)c(C(=O)[O-])c2)cc1	ZINC000064978653	523760430	/nfs/dbraw/zinc/76/04/30/523760430.db2.gz	JAVQPNQFDDGNQD-UHFFFAOYSA-N	-1	0	460.534	3.984	10	0		JHAERM
CCCNS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Oc1c(C)c(C(=O)[O-])nn1-c1ccccc1	ZINC000096318054	535179220	/nfs/dbraw/zinc/17/92/20/535179220.db2.gz	KDPSIGLKNLDUNF-UHFFFAOYSA-N	-1	0	498.561	3.708	10	0		JHAERM
O=C([O-])C[C@H]1CCCCN1C(=O)c1cc(Br)ccc1I	ZINC000038025385	527634665	/nfs/dbraw/zinc/63/46/65/527634665.db2.gz	IMXWGOFZGHXRJI-SNVBAGLBSA-N	-1	0	452.086	3.523	10	0		JHAERM
CC(=O)Oc1ccc(Cl)cc1N1C(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2C1=O	ZINC000020100735	555633850	/nfs/dbraw/zinc/63/38/50/555633850.db2.gz	MTIYQKRBGVXUKM-UHFFFAOYSA-N	-1	0	499.884	3.597	10	0		JHAERM
CC[C@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3ccccc3C)c2C(=O)OC)C1	ZINC000011963571	555870369	/nfs/dbraw/zinc/87/03/69/555870369.db2.gz	NAACHMRDLLGNMR-ZDUSSCGKSA-N	-1	0	450.582	3.575	10	0		JHAERM
CC1=NN(c2cccc(S(=O)(=O)[O-])c2)[C@@]2(C1)SCC(=O)N2c1nc2ccccc2s1	ZINC000031904700	563109005	/nfs/dbraw/zinc/10/90/05/563109005.db2.gz	KLIAGZQAAJEKFQ-IBGZPJMESA-N	-1	0	460.562	3.563	10	0		JHAERM
CCCCC(=O)Nc1cnc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1	ZINC000035511060	569698343	/nfs/dbraw/zinc/69/83/43/569698343.db2.gz	XGQYYYLFMCZXTL-UHFFFAOYSA-N	-1	0	460.962	3.763	10	0		JHAERM
C[C@H](CCCOC(=O)CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000072400305	569703605	/nfs/dbraw/zinc/70/36/05/569703605.db2.gz	YVLYOODHWSNQSW-RNSXJOKOSA-N	-1	0	494.669	3.772	10	0	in-vitro	JHAERM
COc1ccc(OC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1	ZINC000004732415	194394048	/nfs/dbraw/zinc/39/40/48/194394048.db2.gz	GXRAYHRYZFTTHR-NSHDSACASA-N	-1	0	469.357	3.565	10	0		JHAERM
CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4ccccc4C)cc3C(=O)[O-])CC2)cc1	ZINC000064978456	518353896	/nfs/dbraw/zinc/35/38/96/518353896.db2.gz	QYRIFUNOXAJSKW-UHFFFAOYSA-N	-1	0	458.518	3.870	10	0		JHAERM
CCOc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)cc1	ZINC000002459204	521131293	/nfs/dbraw/zinc/13/12/93/521131293.db2.gz	NIVUFVKFLNSUCR-UHFFFAOYSA-N	-1	0	453.358	3.948	10	0		JHAERM
CCOC(=O)[C@H]1CCCN(c2ncc(NC(=O)c3ccc(Br)cc3)cc2C(=O)[O-])C1	ZINC000064978499	521305046	/nfs/dbraw/zinc/30/50/46/521305046.db2.gz	ZCOYNVCWKUQUKM-AWEZNQCLSA-N	-1	0	476.327	3.574	10	0		JHAERM
CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3ccc(OC)cc3)cc2C(=O)[O-])c1C	ZINC000064978954	523632275	/nfs/dbraw/zinc/63/22/75/523632275.db2.gz	CIQJZEVTPXTLJW-UHFFFAOYSA-N	-1	0	451.527	3.553	10	0		JHAERM
Cc1ccc(S(=O)(=O)[N-]c2ccc3nnc(-c4cccc(Br)c4)n3n2)cc1C	ZINC000033277243	525608790	/nfs/dbraw/zinc/60/87/90/525608790.db2.gz	HYFTVYHHISSLLK-UHFFFAOYSA-N	-1	0	458.341	3.971	10	0		JHAERM
O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000021651794	526350780	/nfs/dbraw/zinc/35/07/80/526350780.db2.gz	PVDHCCJXKLMFKB-UHFFFAOYSA-N	-1	0	486.981	3.948	10	0		JHAERM
CCCC[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-]	ZINC000098063922	569750128	/nfs/dbraw/zinc/75/01/28/569750128.db2.gz	QPKJMQPFRFOBGM-CTNGQTDRSA-N	-1	0	498.576	3.918	10	0		JHAERM
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1	ZINC000033306952	527657039	/nfs/dbraw/zinc/65/70/39/527657039.db2.gz	PFJBPXDSCODZJD-SDQBBNPISA-N	-1	0	474.498	3.811	10	0		JHAERM
CC[C@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2C(=O)OC)C1	ZINC000011997040	555878703	/nfs/dbraw/zinc/87/87/03/555878703.db2.gz	ANFISWQVAXXARO-LBPRGKRZSA-N	-1	0	471.000	3.920	10	0		JHAERM
CCCC[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-]	ZINC000098063923	569750122	/nfs/dbraw/zinc/75/01/22/569750122.db2.gz	QPKJMQPFRFOBGM-TZIWHRDSSA-N	-1	0	498.576	3.918	10	0		JHAERM
COc1ccc(N2C(=O)[N-]C(=O)C(=C(NCc3ccc(F)cc3)Nc3ccccc3)C2=O)cc1	ZINC000101382459	569795434	/nfs/dbraw/zinc/79/54/34/569795434.db2.gz	WJXVFJJMEHINQY-DQRAZIAOSA-N	-1	0	460.465	3.531	10	0		JHAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(F)c(F)c1)CN(C(=O)C(C)(C)C)CC2	ZINC000012217186	521792947	/nfs/dbraw/zinc/79/29/47/521792947.db2.gz	RWKZYUDDCWXCKO-UHFFFAOYSA-N	-1	0	472.535	3.545	10	0		JHAERM
O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCN(Cc2cccc(F)c2)CC1	ZINC000064979049	526350902	/nfs/dbraw/zinc/35/09/02/526350902.db2.gz	WCVKZWQHUNUYRV-UHFFFAOYSA-N	-1	0	452.461	3.633	10	0		JHAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cc(C)ccc3OC)c21	ZINC000009673484	555397259	/nfs/dbraw/zinc/39/72/59/555397259.db2.gz	RIEUHBFAZVMJEY-UHFFFAOYSA-N	-1	0	453.358	3.866	10	0		JHAERM
CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-]	ZINC000098063921	569750132	/nfs/dbraw/zinc/75/01/32/569750132.db2.gz	WZRGFZBZIASXGQ-HGDLERNZSA-N	-1	0	498.576	3.774	10	0		JHAERM
COc1ccc(N2C(=O)[N-]C(=O)C(=C(NCc3cccc(C)c3)Nc3ccccc3)C2=O)cc1	ZINC000101382439	569795512	/nfs/dbraw/zinc/79/55/12/569795512.db2.gz	CEYSWNNELAEDCJ-FCQUAONHSA-N	-1	0	456.502	3.700	10	0		JHAERM
CC(C)(CC(=O)[O-])CC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1	ZINC000004222679	291507339	/nfs/dbraw/zinc/50/73/39/291507339.db2.gz	NZNJSLJPKFLSAV-HXUWFJFHSA-N	-1	0	483.952	3.503	10	0	biogenic	JHAERM
COc1cccc(N2CCN(c3ncc(NC(=O)c4ccc(F)cc4)cc3C(=O)[O-])CC2)c1	ZINC000021651778	526157934	/nfs/dbraw/zinc/15/79/34/526157934.db2.gz	FUTKCOLQXJCANL-UHFFFAOYSA-N	-1	0	450.470	3.506	10	0		JHAERM
O=C([O-])[C@H](NC(=O)c1cc(Br)ccc1I)C1CCCCC1	ZINC000038036441	526311379	/nfs/dbraw/zinc/31/13/79/526311379.db2.gz	IGHLIWGWFLUXFF-CYBMUJFWSA-N	-1	0	466.113	3.817	10	0		JHAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)CC1CC1)CC2	ZINC000015071028	555870511	/nfs/dbraw/zinc/87/05/11/555870511.db2.gz	XIYMGSKBHCGCIG-UHFFFAOYSA-N	-1	0	462.593	3.637	10	0		JHAERM
C[C@H](CCC(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000040875127	563152122	/nfs/dbraw/zinc/15/21/22/563152122.db2.gz	YBGBNHHXOJXFNM-UQCMLMITSA-N	-1	0	460.611	3.926	10	0	in-vitro	JHAERM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1	ZINC000004732258	194394038	/nfs/dbraw/zinc/39/40/38/194394038.db2.gz	AZYXFTUSHOWURK-UHFFFAOYSA-N	-1	0	493.379	3.726	10	0		JHAERM
CC[C@@H](C)NS(=O)(=O)c1cc(NC(=O)C2CCCC2)ccc1Oc1c(C)c(C(=O)[O-])nn1CC	ZINC000096317802	130062336	/nfs/dbraw/zinc/06/23/36/130062336.db2.gz	GJTWFOCSIHMSJN-CQSZACIVSA-N	-1	0	492.598	3.907	10	0		JHAERM
COc1ccc(C(=O)Nc2cnc(N3CCC(n4c(C)nc5cccnc54)CC3)c(C(=O)[O-])c2)cc1	ZINC000096399442	130077129	/nfs/dbraw/zinc/07/71/29/130077129.db2.gz	OICQRWUUGGTPTK-UHFFFAOYSA-N	-1	0	486.532	3.935	10	0		JHAERM
COc1ccccc1N1CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])CC1	ZINC000035511026	569698208	/nfs/dbraw/zinc/69/82/08/569698208.db2.gz	LYUFUCVDVBKIBB-UHFFFAOYSA-N	-1	0	450.470	3.506	10	0		JHAERM
Cc1c(C(=O)[O-])nn(C(C)(C)C)c1Oc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)NC(C)C	ZINC000095841245	569728863	/nfs/dbraw/zinc/72/88/63/569728863.db2.gz	IDKSBBVAUCHWBG-UHFFFAOYSA-N	-1	0	480.587	3.718	10	0		JHAERM
CC(=O)c1cccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1	ZINC000040450461	569828506	/nfs/dbraw/zinc/82/85/06/569828506.db2.gz	FXETWFQEXHECIG-UHFFFAOYSA-N	-1	0	463.353	3.752	10	0		JHAERM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)c1	ZINC000004732221	521545846	/nfs/dbraw/zinc/54/58/46/521545846.db2.gz	CCZGSXHSBUMSOE-UHFFFAOYSA-N	-1	0	481.368	3.726	10	0		JHAERM
CCOc1ccccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2	ZINC000002459226	554222585	/nfs/dbraw/zinc/22/25/85/554222585.db2.gz	PLTRFYVGBBSEHW-UHFFFAOYSA-N	-1	0	453.358	3.948	10	0		JHAERM
CC[C@@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2C(=O)OC)C1	ZINC000011997037	555878705	/nfs/dbraw/zinc/87/87/05/555878705.db2.gz	ANFISWQVAXXARO-GFCCVEGCSA-N	-1	0	471.000	3.920	10	0		JHAERM