smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)c1	ZINC000013713418	558577392	/nfs/dbraw/zinc/57/73/92/558577392.db2.gz	GFAQEWLGZRPEMR-YBEGLDIGSA-N	-1	3	416.480	2.956	50	10		HFCAHM
CCOc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)cc(Br)c1[O-]	ZINC000033332454	558767193	/nfs/dbraw/zinc/76/71/93/558767193.db2.gz	ULIUQPJDDJQATC-LCYFTJDESA-N	-1	3	413.293	2.856	50	10		HFCAHM
COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([O-])c(OC)c3)C2=O)cc1	ZINC000034736976	558783569	/nfs/dbraw/zinc/78/35/69/558783569.db2.gz	NZQINWSIZKNAIO-CXUHLZMHSA-N	-1	3	416.480	2.956	50	10		HFCAHM
O=C([N-]N1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000016669681	558798635	/nfs/dbraw/zinc/79/86/35/558798635.db2.gz	MVHYQLOCWPWQGJ-ZROIWOOFSA-N	-1	3	401.425	2.847	50	10		HFCAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC[C@@H]1CCCO1	ZINC000004999652	559226236	/nfs/dbraw/zinc/22/62/36/559226236.db2.gz	IUCGFQPQSLRQSM-CYUIRQCWSA-N	-1	3	414.487	2.605	50	10		HFCAHM
CC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000033721093	559236945	/nfs/dbraw/zinc/23/69/45/559236945.db2.gz	JRYRRGMFSSEWJD-IZHWHUGBSA-N	-1	3	424.449	2.996	50	10		HFCAHM
CC(=O)[C@@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000033721093	559236946	/nfs/dbraw/zinc/23/69/46/559236946.db2.gz	JRYRRGMFSSEWJD-IZHWHUGBSA-N	-1	3	424.449	2.996	50	10		HFCAHM
CCOC(=O)c1c2c(sc1NC(=O)C[C@H](NCc1ccco1)C(=O)[O-])CCCC2	ZINC000005258918	560551100	/nfs/dbraw/zinc/55/11/00/560551100.db2.gz	WGSKBUNWNVICJA-AWEZNQCLSA-N	-1	3	420.487	2.968	50	10		HFCAHM
CN(C)[C@@H](C[N-]S(=O)(=O)c1ccc(F)cc1F)c1ccc2c(c1)CCCN2C	ZINC000008798872	560638671	/nfs/dbraw/zinc/63/86/71/560638671.db2.gz	TYBZDNVVSNHVDL-IBGZPJMESA-N	-1	3	409.502	2.928	50	10		HFCAHM
CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)[N-]C3=NCCS3)C2=O)cc1	ZINC000001792674	557288315	/nfs/dbraw/zinc/28/83/15/557288315.db2.gz	GSOASKWGVKLGQM-KAMYIIQDSA-N	-1	3	421.569	2.896	50	10		HFCAHM
CN(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000004116641	557515861	/nfs/dbraw/zinc/51/58/61/557515861.db2.gz	XNCQGBUYALYWMM-BXWFABGCSA-N	-1	3	407.392	2.857	50	10		HFCAHM
Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc4c(cc3[O-])OCO4)CC2)c(C)c1	ZINC000021322560	558435701	/nfs/dbraw/zinc/43/57/01/558435701.db2.gz	ZZKBAILKUZDTCX-UHFFFAOYSA-N	-1	3	418.515	2.553	50	10		HFCAHM
CCOC(=O)c1c(C)oc2c1c(CN1CCN(CCO)CC1)c([O-])c1ccccc21	ZINC000019371450	558879234	/nfs/dbraw/zinc/87/92/34/558879234.db2.gz	BWBOHXRTCMDHDI-UHFFFAOYSA-N	-1	3	412.486	2.887	50	10		HFCAHM
COC(=O)c1cc2ccccc2c(CN2CCN(C(=O)c3ccncc3)CC2)c1[O-]	ZINC000012893477	569020110	/nfs/dbraw/zinc/02/01/10/569020110.db2.gz	KLKGVPDKXPQYOB-UHFFFAOYSA-N	-1	3	405.454	2.685	50	10		HFCAHM
COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)cc1OC	ZINC000001269237	557253134	/nfs/dbraw/zinc/25/31/34/557253134.db2.gz	BICNMJGIQJPMGT-OQLLNIDSSA-N	-1	3	401.469	2.645	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1OC	ZINC000013533960	558537027	/nfs/dbraw/zinc/53/70/27/558537027.db2.gz	GCUFVKJZTPFXSN-GDNBJRDFSA-N	-1	3	401.469	2.645	50	10		HFCAHM
CCOc1ccccc1CN1CCN(Cc2ccc(OC)cc2[O-])C[C@@H]1CCO	ZINC000023373012	558553334	/nfs/dbraw/zinc/55/33/34/558553334.db2.gz	BMTIUXBXPVRKNW-FQEVSTJZSA-N	-1	3	400.519	2.868	50	10		HFCAHM
O=C(NN1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S)c1ccc([O-])cc1	ZINC000013721332	558582077	/nfs/dbraw/zinc/58/20/77/558582077.db2.gz	JTNVYKYTHAGITC-MHWRWJLKSA-N	-1	3	408.464	2.882	50	10		HFCAHM
COc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])C2)cc1	ZINC000170634686	569276187	/nfs/dbraw/zinc/27/61/87/569276187.db2.gz	ZMXCMYWQKBJVJK-DZGCQCFKSA-N	-1	3	404.488	2.791	50	10		HFCAHM
O=C(NCc1ccccc1)c1coc(CN2CCN(Cc3ccccc3[O-])CC2)n1	ZINC000034678004	557365542	/nfs/dbraw/zinc/36/55/42/557365542.db2.gz	LZEMCHNGUPRZBW-UHFFFAOYSA-N	-1	3	406.486	2.628	50	10		HFCAHM
COc1cc(-c2nnc3n2N=C(c2ccc(O)c([O-])c2)CS3)cc(OC)c1OC	ZINC000005046887	557629545	/nfs/dbraw/zinc/62/95/45/557629545.db2.gz	RTBGWUFZRLDWDT-UHFFFAOYSA-N	-1	3	414.443	2.740	50	10		HFCAHM
O=C(NN1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S)c1ccc([O-])cc1	ZINC000013720066	558581246	/nfs/dbraw/zinc/58/12/46/558581246.db2.gz	NPKOOPIBALJDSU-CXUHLZMHSA-N	-1	3	408.464	2.882	50	10		HFCAHM
CN(C)[C@H](C[N-]S(=O)(=O)c1ccc(F)cc1F)c1ccc2c(c1)CCCN2C	ZINC000008798870	560638694	/nfs/dbraw/zinc/63/86/94/560638694.db2.gz	TYBZDNVVSNHVDL-LJQANCHMSA-N	-1	3	409.502	2.928	50	10		HFCAHM
CCN1C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)C(=O)N(CC)C1=S	ZINC000001010716	568762962	/nfs/dbraw/zinc/76/29/62/568762962.db2.gz	LPPATTCXGQSRHM-UHFFFAOYSA-N	-1	3	413.293	2.542	50	10		HFCAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	ZINC000169712889	569144877	/nfs/dbraw/zinc/14/48/77/569144877.db2.gz	ADKVKIACXGVOPH-LHUKNYEISA-N	-1	3	414.845	2.729	50	10		HFCAHM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccccc3F)N3CCCC3)ccc21	ZINC000008800948	571120401	/nfs/dbraw/zinc/12/04/01/571120401.db2.gz	UQSSKXBCDAYVHF-HXUWFJFHSA-N	-1	3	403.523	2.933	50	10		HFCAHM
O=C(NN1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S)c1ccccc1[O-]	ZINC000013693358	558574645	/nfs/dbraw/zinc/57/46/45/558574645.db2.gz	BCGNXYGAHWYOLO-MHWRWJLKSA-N	-1	3	408.464	2.882	50	10		HFCAHM
O=C(NN1C(=O)/C(=C\c2ccc3nccnc3c2)SC1=S)c1cccc([O-])c1	ZINC000013733509	558587631	/nfs/dbraw/zinc/58/76/31/558587631.db2.gz	VHFDYQGIIDNXHR-CXUHLZMHSA-N	-1	3	408.464	2.882	50	10		HFCAHM
O=C([N-]N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000013801547	558594863	/nfs/dbraw/zinc/59/48/63/558594863.db2.gz	WHIGFMGDZUQFMR-ZROIWOOFSA-N	-1	3	401.425	2.847	50	10		HFCAHM
CN(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000011859246	558289768	/nfs/dbraw/zinc/28/97/68/558289768.db2.gz	XNCQGBUYALYWMM-TXPKVOOTSA-N	-1	3	407.392	2.857	50	10		HFCAHM
COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)ccc1O	ZINC000001822999	568837886	/nfs/dbraw/zinc/83/78/86/568837886.db2.gz	MBRBCOYLYGSXNW-OVCLIPMQSA-N	-1	3	402.453	2.653	50	10		HFCAHM
COc1cccc([C@H]2CC(c3ccccc3[O-])=NC3(CCN(C(C)=O)CC3)N2)c1O	ZINC000032955228	524174867	/nfs/dbraw/zinc/17/48/67/524174867.db2.gz	LVNPIDNYQGEBPA-LJQANCHMSA-N	-1	3	409.486	2.969	50	10	biogenic	HFCAHM
COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)ccc1O	ZINC000013687145	558570136	/nfs/dbraw/zinc/57/01/36/558570136.db2.gz	MBRBCOYLYGSXNW-NVNXTCNLSA-N	-1	3	402.453	2.653	50	10		HFCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S	ZINC000001300391	568913174	/nfs/dbraw/zinc/91/31/74/568913174.db2.gz	PEGRKCLDEOILOG-YBEGLDIGSA-N	-1	3	416.480	2.956	50	10		HFCAHM
Cn1c2ccccc2nc1-c1cc2ccc([O-])c(CN3CCN(C)CC3)c2oc1=O	ZINC000019708095	569064043	/nfs/dbraw/zinc/06/40/43/569064043.db2.gz	QRUVRCUIYMEFSZ-UHFFFAOYSA-N	-1	3	404.470	2.800	50	10		HFCAHM
COc1cc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc(OC)c1OC	ZINC000019908713	558306070	/nfs/dbraw/zinc/30/60/70/558306070.db2.gz	MDTSGAWUGIJIMV-FQEVSTJZSA-N	-1	3	403.431	2.568	50	10		HFCAHM
COC(=O)CN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)SC1=S	ZINC000001213363	568831162	/nfs/dbraw/zinc/83/11/62/568831162.db2.gz	MSFIDAOGTXQGGE-YHYXMXQVSA-N	-1	3	418.290	2.538	50	10		HFCAHM
COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1ccc(O)cc1	ZINC000004736921	557589190	/nfs/dbraw/zinc/58/91/90/557589190.db2.gz	UMMFHNNHANPHBX-STZFKDTASA-N	-1	3	411.433	2.903	50	10		HFCAHM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O	ZINC000019950271	558315032	/nfs/dbraw/zinc/31/50/32/558315032.db2.gz	FLFXZOBYJQFUHF-HKWRFOASSA-N	-1	3	418.497	2.716	50	10		HFCAHM
COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)ccc1O	ZINC000013688462	558570956	/nfs/dbraw/zinc/57/09/56/558570956.db2.gz	GXHQBKKAOSIHSE-DHDCSXOGSA-N	-1	3	402.453	2.653	50	10		HFCAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245238280	569055331	/nfs/dbraw/zinc/05/53/31/569055331.db2.gz	IQOLOUFGWPZJLY-ZSTWQFLISA-N	-1	3	422.481	2.707	50	10		HFCAHM
O=C([N-]N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000001908894	557295697	/nfs/dbraw/zinc/29/56/97/557295697.db2.gz	AYQQKBJKAHZRPH-ZSOIEALJSA-N	-1	3	401.425	2.847	50	10		HFCAHM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1	ZINC000020024467	558322023	/nfs/dbraw/zinc/32/20/23/558322023.db2.gz	IRNHPRNPGSHNDH-QNGOZBTKSA-N	-1	3	418.497	2.716	50	10		HFCAHM
O=C(NN1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S)c1cccc([O-])c1	ZINC000013689662	558571942	/nfs/dbraw/zinc/57/19/42/558571942.db2.gz	UZPLOLKARNSNQD-CXUHLZMHSA-N	-1	3	408.464	2.882	50	10		HFCAHM
O=C(NN1C(=O)/C(=C/c2cccc3nccnc23)SC1=S)c1ccc([O-])cc1	ZINC000013732028	558586843	/nfs/dbraw/zinc/58/68/43/558586843.db2.gz	RBIWBECCGWCBGY-GDNBJRDFSA-N	-1	3	408.464	2.882	50	10		HFCAHM
COc1cc(OC)c([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1OC	ZINC000035323831	558790242	/nfs/dbraw/zinc/79/02/42/558790242.db2.gz	QYLQSYJTOFMWEI-OAQYLSRUSA-N	-1	3	403.431	2.568	50	10		HFCAHM
COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)c1	ZINC000005477958	560594931	/nfs/dbraw/zinc/59/49/31/560594931.db2.gz	TXNAFNROJHKKBM-DHDCSXOGSA-N	-1	3	401.469	2.645	50	10		HFCAHM
O=C1[N-]C(=O)N(C2CCCCC2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1	ZINC000001322059	568914622	/nfs/dbraw/zinc/91/46/22/568914622.db2.gz	ZSCFDRYDSXEGPD-HMMYKYKNSA-N	-1	3	410.518	2.536	50	10		HFCAHM
CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1ccccc1[O-])N2	ZINC000065297927	569219259	/nfs/dbraw/zinc/21/92/59/569219259.db2.gz	XFNZWBKENNZWII-IBGZPJMESA-N	-1	3	407.470	2.983	50	10	biogenic	HFCAHM
COC(=O)Cc1c(C)c2ccc([O-])c(CNCc3ccc4c(c3)OCO4)c2oc1=O	ZINC000008764552	571114965	/nfs/dbraw/zinc/11/49/65/571114965.db2.gz	JZCGNVVMQXTBEE-UHFFFAOYSA-N	-1	3	411.410	2.541	50	10	biogenic	HFCAHM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1	ZINC000096101655	559095397	/nfs/dbraw/zinc/09/53/97/559095397.db2.gz	WNERIQYJISLTIF-UYRXBGFRSA-N	-1	3	408.458	2.836	50	10		HFCAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000245236683	569055240	/nfs/dbraw/zinc/05/52/40/569055240.db2.gz	VCKVUEVUZHRPNV-KTIHBUSBSA-N	-1	3	416.433	2.839	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)cc1OC	ZINC000013615141	558549491	/nfs/dbraw/zinc/54/94/91/558549491.db2.gz	BICNMJGIQJPMGT-DHDCSXOGSA-N	-1	3	401.469	2.645	50	10		HFCAHM
CCOC(=O)c1csc(N2N=C(c3ccc(O)cc3)C[C@@]2([O-])C(F)(F)F)n1	ZINC000004478282	558601382	/nfs/dbraw/zinc/60/13/82/558601382.db2.gz	SBXZRISDFLRENN-OAHLLOKOSA-N	-1	3	401.366	2.891	50	10		HFCAHM
COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)c1	ZINC000005477745	560594804	/nfs/dbraw/zinc/59/48/04/560594804.db2.gz	KKFVXEHYGDUCSD-GDNBJRDFSA-N	-1	3	401.469	2.645	50	10		HFCAHM
CCOc1cc(/C=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)ccc1O	ZINC000000969836	568758798	/nfs/dbraw/zinc/75/87/98/568758798.db2.gz	GUYMXDPEPVWJPW-OQLLNIDSSA-N	-1	3	401.469	2.732	50	10		HFCAHM
CCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1cccc(OC)c1O	ZINC000009421836	571257166	/nfs/dbraw/zinc/25/71/66/571257166.db2.gz	WJNPYKJEBJMWBX-QGZVFWFLSA-N	-1	3	417.487	2.860	50	10		HFCAHM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1	ZINC000019997760	558317610	/nfs/dbraw/zinc/31/76/10/558317610.db2.gz	OQBKHTZJEGVTFS-HMMYKYKNSA-N	-1	3	420.538	2.572	50	10		HFCAHM
O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc([O-])c(I)c1	ZINC000001405975	568928045	/nfs/dbraw/zinc/92/80/45/568928045.db2.gz	ZXXSMUBLILBGLS-UHFFFAOYSA-N	-1	3	400.168	2.751	50	10		HFCAHM
CCOC(=O)c1csc(N2N=C(c3ccccc3[O-])C[C@]2(O)C(F)(F)F)n1	ZINC000006595283	569068866	/nfs/dbraw/zinc/06/88/66/569068866.db2.gz	MBSJXOLOQJGGMB-HNNXBMFYSA-N	-1	3	401.366	2.891	50	10		HFCAHM
CN(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000004116640	557515847	/nfs/dbraw/zinc/51/58/47/557515847.db2.gz	XNCQGBUYALYWMM-FCEWJHQRSA-N	-1	3	407.392	2.857	50	10		HFCAHM
COc1cc([C@H]2NCCc3cc(O)c(O)cc32)cc(I)c1[O-]	ZINC000019691300	558960588	/nfs/dbraw/zinc/96/05/88/558960588.db2.gz	YMHNWCOJIPSITM-OAHLLOKOSA-N	-1	3	413.211	2.652	50	10		HFCAHM
Cn1c2c(cn3c2[C@@H](c2cc(Cl)ccc2[O-])Nc2ccccc2-3)c(=O)n(C)c1=O	ZINC000021659197	568735187	/nfs/dbraw/zinc/73/51/87/568735187.db2.gz	HKSNOQPAHJHKIV-QGZVFWFLSA-N	-1	3	408.845	2.902	50	10		HFCAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000245236684	569055271	/nfs/dbraw/zinc/05/52/71/569055271.db2.gz	VCKVUEVUZHRPNV-ZSTWQFLISA-N	-1	3	416.433	2.839	50	10		HFCAHM
O=C(COC(=O)c1ccc([O-])cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000006886612	569169678	/nfs/dbraw/zinc/16/96/78/569169678.db2.gz	UMFLXUHPXQUGLQ-UHFFFAOYSA-N	-1	3	401.374	2.963	50	10		HFCAHM
COC(=O)CN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)SC1=S	ZINC000001213362	557244528	/nfs/dbraw/zinc/24/45/28/557244528.db2.gz	MSFIDAOGTXQGGE-BJMVGYQFSA-N	-1	3	418.290	2.538	50	10		HFCAHM
Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C	ZINC000009189880	557826807	/nfs/dbraw/zinc/82/68/07/557826807.db2.gz	QGZFSAVTNDFGTR-LGMDPLHJSA-N	-1	3	418.501	2.970	50	10		HFCAHM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)c1	ZINC000019996196	558317463	/nfs/dbraw/zinc/31/74/63/558317463.db2.gz	QDQCCACLNLPTBV-QNGOZBTKSA-N	-1	3	418.497	2.716	50	10		HFCAHM
O=C1[N-]C(=O)N(C2CCCCCC2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1	ZINC000020502830	558380952	/nfs/dbraw/zinc/38/09/52/558380952.db2.gz	RAMFILARRVNURA-LTGZKZEYSA-N	-1	3	424.545	2.926	50	10		HFCAHM
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)[N-]C2=NCCS2)C1=O	ZINC000012729968	558457337	/nfs/dbraw/zinc/45/73/37/558457337.db2.gz	MTLMEICVGIIZKR-RAXLEYEMSA-N	-1	3	407.542	2.506	50	10	aggregator	HFCAHM
COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c1OC	ZINC000013714067	558577807	/nfs/dbraw/zinc/57/78/07/558577807.db2.gz	OEDRZBWUNRSDGN-GDNBJRDFSA-N	-1	3	416.480	2.956	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)c(OC)c1	ZINC000013803932	558594817	/nfs/dbraw/zinc/59/48/17/558594817.db2.gz	MPSJRFWGQGGMGC-DHDCSXOGSA-N	-1	3	401.469	2.645	50	10		HFCAHM
COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)c1OC	ZINC000005477660	560594710	/nfs/dbraw/zinc/59/47/10/560594710.db2.gz	UNINJNGMQKLCLG-UVTDQMKNSA-N	-1	3	401.469	2.645	50	10		HFCAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000169685049	569039157	/nfs/dbraw/zinc/03/91/57/569039157.db2.gz	IQOLOUFGWPZJLY-FIXDAVPBSA-N	-1	3	422.481	2.707	50	10		HFCAHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000008445515	557790211	/nfs/dbraw/zinc/79/02/11/557790211.db2.gz	JRYRRGMFSSEWJD-OWJWWREXSA-N	-1	3	424.449	2.996	50	10		HFCAHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000008445515	557790215	/nfs/dbraw/zinc/79/02/15/557790215.db2.gz	JRYRRGMFSSEWJD-OWJWWREXSA-N	-1	3	424.449	2.996	50	10		HFCAHM
COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)c1	ZINC000013689798	558571936	/nfs/dbraw/zinc/57/19/36/558571936.db2.gz	FGRKNUITDIKUOP-YBEGLDIGSA-N	-1	3	416.480	2.956	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)c(OC)c1	ZINC000001238004	568906976	/nfs/dbraw/zinc/90/69/76/568906976.db2.gz	WKRLVRCTYAMDEX-SXGWCWSVSA-N	-1	3	416.480	2.956	50	10		HFCAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245238279	569055281	/nfs/dbraw/zinc/05/52/81/569055281.db2.gz	IQOLOUFGWPZJLY-KTIHBUSBSA-N	-1	3	422.481	2.707	50	10		HFCAHM
O=S(=O)([N-]Cc1ccc(N2CCOCC2)cc1)c1ccc(Br)s1	ZINC000010113384	132345200	/nfs/dbraw/zinc/34/52/00/132345200.db2.gz	CJDWHEDZNGAGDQ-UHFFFAOYSA-N	-1	3	417.350	2.826	50	10		HFCAHM
O=C(NN1C(=O)/C(=C\c2cnc3ccccc3n2)SC1=S)c1ccccc1[O-]	ZINC000013689793	558571960	/nfs/dbraw/zinc/57/19/60/558571960.db2.gz	LOKRWZMHWLUHCH-CXUHLZMHSA-N	-1	3	408.464	2.882	50	10		HFCAHM
COc1cc([C@@H]2NCCc3cc(O)c(O)cc32)cc(I)c1[O-]	ZINC000019691298	558960618	/nfs/dbraw/zinc/96/06/18/558960618.db2.gz	YMHNWCOJIPSITM-HNNXBMFYSA-N	-1	3	413.211	2.652	50	10		HFCAHM
COc1ccc(N2CCN(C(=O)CSc3n[n-]c(-c4cccs4)n3)CC2)cc1	ZINC000004835782	560609235	/nfs/dbraw/zinc/60/92/35/560609235.db2.gz	CRDOTAYUPOZHII-UHFFFAOYSA-N	-1	3	415.544	2.983	50	10		HFCAHM
CN(C)[C@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)c1ccc2c(c1)CCCN2C	ZINC000008798789	571120432	/nfs/dbraw/zinc/12/04/32/571120432.db2.gz	LKUIVOPCKNYNNQ-LJQANCHMSA-N	-1	3	409.502	2.928	50	10		HFCAHM
COc1cccc(/C=C2\SC(=S)N(CCCC(=O)[N-]C3=NCCS3)C2=O)c1	ZINC000008819199	571121308	/nfs/dbraw/zinc/12/13/08/571121308.db2.gz	ALMJOIMYHVRADR-KAMYIIQDSA-N	-1	3	421.569	2.896	50	10		HFCAHM
S=C(NN=c1nc(N2CCOCC2)nc(Nc2ccccc2)[n-]1)Nc1ccccc1	ZINC000001100160	132237057	/nfs/dbraw/zinc/23/70/57/132237057.db2.gz	PAUCHDZWSYLIFL-UHFFFAOYSA-N	-1	3	422.518	2.765	50	10		HFCAHM
O=C([N-]N1C(=O)/C(=C\c2ccc(O)cc2)SC1=S)c1ccc([N+](=O)[O-])cc1	ZINC000002285294	557334409	/nfs/dbraw/zinc/33/44/09/557334409.db2.gz	WHIGFMGDZUQFMR-NTEUORMPSA-N	-1	3	401.425	2.847	50	10		HFCAHM
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C	ZINC000009189879	557826892	/nfs/dbraw/zinc/82/68/92/557826892.db2.gz	FBOPVYTXIOZRKB-VBKFSLOCSA-N	-1	3	422.464	2.801	50	10		HFCAHM
COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(CNCc3ccncc3)c2oc1=O	ZINC000020624266	558394649	/nfs/dbraw/zinc/39/46/49/558394649.db2.gz	HRVPJLZHIDOLAH-UHFFFAOYSA-N	-1	3	402.834	2.861	50	10		HFCAHM
CCOc1ccc(/C=C2/SC(=S)N(CC(=O)[N-]C3=NCCS3)C2=O)cc1	ZINC000027530558	558674065	/nfs/dbraw/zinc/67/40/65/558674065.db2.gz	LCCJLMVSQAVMDC-UKTHLTGXSA-N	-1	3	407.542	2.506	50	10		HFCAHM
CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1ccccc1[O-])N2	ZINC000065297929	569219304	/nfs/dbraw/zinc/21/93/04/569219304.db2.gz	XFNZWBKENNZWII-LJQANCHMSA-N	-1	3	407.470	2.983	50	10	biogenic	HFCAHM
COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1OC	ZINC000001090150	557177245	/nfs/dbraw/zinc/17/72/45/557177245.db2.gz	GCUFVKJZTPFXSN-XNTDXEJSSA-N	-1	3	401.469	2.645	50	10		HFCAHM
CN(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000004116638	557515794	/nfs/dbraw/zinc/51/57/94/557515794.db2.gz	XNCQGBUYALYWMM-GJYPPUQNSA-N	-1	3	407.392	2.857	50	10		HFCAHM
CN(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000004116637	557515830	/nfs/dbraw/zinc/51/58/30/557515830.db2.gz	XNCQGBUYALYWMM-MDZRGWNJSA-N	-1	3	407.392	2.857	50	10		HFCAHM
COc1ccc([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)c(OC)c1OC	ZINC000019908704	558305825	/nfs/dbraw/zinc/30/58/25/558305825.db2.gz	OYYIBFSKJVCFSP-LJQANCHMSA-N	-1	3	403.431	2.568	50	10		HFCAHM
O=C([N-]N1C(=O)/C(=C/c2cccc(O)c2)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000013465300	558533338	/nfs/dbraw/zinc/53/33/38/558533338.db2.gz	JTOBIXHGVZBYBU-ZSOIEALJSA-N	-1	3	401.425	2.847	50	10		HFCAHM
COc1ccc(OC)c(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c1	ZINC000013712501	558576785	/nfs/dbraw/zinc/57/67/85/558576785.db2.gz	KWGPPQZZMPWZPL-YBEGLDIGSA-N	-1	3	416.480	2.956	50	10		HFCAHM
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000015218761	558728295	/nfs/dbraw/zinc/72/82/95/558728295.db2.gz	IQOLOUFGWPZJLY-SMOZNVCYSA-N	-1	3	422.481	2.707	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c(OC)c1	ZINC000001251634	568908791	/nfs/dbraw/zinc/90/87/91/568908791.db2.gz	WNWSQICDCIOAIP-SXGWCWSVSA-N	-1	3	416.480	2.956	50	10		HFCAHM
CCOC(=O)c1csc(N2N=C(c3ccccc3[O-])C[C@@]2(O)C(F)(F)F)n1	ZINC000006595282	569068897	/nfs/dbraw/zinc/06/88/97/569068897.db2.gz	MBSJXOLOQJGGMB-OAHLLOKOSA-N	-1	3	401.366	2.891	50	10		HFCAHM
COCCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=S	ZINC000002953902	557430656	/nfs/dbraw/zinc/43/06/56/557430656.db2.gz	LAFWBOSVIGBNTR-XFFZJAGNSA-N	-1	3	421.281	2.844	50	10		HFCAHM
CCN(CCNS(=O)(=O)c1ccccc1)Cc1cc(Br)ccc1[O-]	ZINC000072305015	558757032	/nfs/dbraw/zinc/75/70/32/558757032.db2.gz	KAQGBLJNNATNHW-UHFFFAOYSA-N	-1	3	413.337	2.955	50	10		HFCAHM
[O-]c1cc(O)ccc1C1N2CC3(c4ccccc4)CN1CC(c1ccccc1)(C2)C3O	ZINC000019332222	558868780	/nfs/dbraw/zinc/86/87/80/558868780.db2.gz	ZPQDPXOLOQOQRW-UHFFFAOYSA-N	-1	3	414.505	2.978	50	10		HFCAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21	ZINC000251748295	559276867	/nfs/dbraw/zinc/27/68/67/559276867.db2.gz	ADKVKIACXGVOPH-WOYCLPQFSA-N	-1	3	414.845	2.729	50	10		HFCAHM
COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@@H](c1ccc2c(c1)CCN2C)N(C)C	ZINC000008800802	560639576	/nfs/dbraw/zinc/63/95/76/560639576.db2.gz	CUALGTNSCCNEFL-SFHVURJKSA-N	-1	3	423.966	2.922	50	10		HFCAHM
CN(C)[C@@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)c1ccc2c(c1)CCCN2C	ZINC000008798791	571120484	/nfs/dbraw/zinc/12/04/84/571120484.db2.gz	LKUIVOPCKNYNNQ-IBGZPJMESA-N	-1	3	409.502	2.928	50	10		HFCAHM
COc1cccc([C@@H]2CC(c3ccccc3[O-])=NC3(CCN(C(C)=O)CC3)N2)c1O	ZINC000032955226	524113855	/nfs/dbraw/zinc/11/38/55/524113855.db2.gz	LVNPIDNYQGEBPA-IBGZPJMESA-N	-1	3	409.486	2.969	50	10	biogenic	HFCAHM
CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1cc(Br)ccc1[O-]	ZINC000001203593	557240117	/nfs/dbraw/zinc/24/01/17/557240117.db2.gz	NMYZNYMHIKVQDI-CQSZACIVSA-N	-1	3	411.277	2.978	50	10		HFCAHM
CC(C)c1ccc(N2C(=O)C(=CNCCN3CCCCC3)C(=O)[N-]C2=S)cc1	ZINC000019995892	558317662	/nfs/dbraw/zinc/31/76/62/558317662.db2.gz	FDZUORHMEBHEDR-NBVRZTHBSA-N	-1	3	400.548	2.517	50	10		HFCAHM
COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)c1OC	ZINC000004942282	559213485	/nfs/dbraw/zinc/21/34/85/559213485.db2.gz	ZWQMYCYRINQTLZ-ZROIWOOFSA-N	-1	3	401.469	2.645	50	10		HFCAHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC[C@H]1CCCO1	ZINC000004999653	559226254	/nfs/dbraw/zinc/22/62/54/559226254.db2.gz	IUCGFQPQSLRQSM-FDIDITGRSA-N	-1	3	414.487	2.605	50	10		HFCAHM
CC(=O)[C@@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000033721092	559236895	/nfs/dbraw/zinc/23/68/95/559236895.db2.gz	JRYRRGMFSSEWJD-OYLFLEFRSA-N	-1	3	424.449	2.996	50	10		HFCAHM
CC(=O)[C@@]1(O)Cc2c([O-])c3c(c(O)c2[C@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000033721092	559236896	/nfs/dbraw/zinc/23/68/96/559236896.db2.gz	JRYRRGMFSSEWJD-OYLFLEFRSA-N	-1	3	424.449	2.996	50	10		HFCAHM
O=c1oc2c(ccc([O-])c2CN(CCO)CCO)cc1-c1nc2ccccc2s1	ZINC000001155598	568774907	/nfs/dbraw/zinc/77/49/07/568774907.db2.gz	JPUPOZFSPRTBRC-UHFFFAOYSA-N	-1	3	412.467	2.562	50	10	biogenic	HFCAHM
COc1ccc(N2CCN(CC[N-]S(=O)(=O)c3ccc(Cl)s3)CC2)cc1	ZINC000056997536	568822731	/nfs/dbraw/zinc/82/27/31/568822731.db2.gz	NPTICDWELQPSAX-UHFFFAOYSA-N	-1	3	415.968	2.511	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])c(OC)c3)C2=O)cc1	ZINC000001248718	568908600	/nfs/dbraw/zinc/90/86/00/568908600.db2.gz	NZQINWSIZKNAIO-SXGWCWSVSA-N	-1	3	416.480	2.956	50	10		HFCAHM
CCOc1ccccc1CN1CCN(Cc2ccc(OC)cc2[O-])C[C@H]1CCO	ZINC000104529126	569009061	/nfs/dbraw/zinc/00/90/61/569009061.db2.gz	BMTIUXBXPVRKNW-HXUWFJFHSA-N	-1	3	400.519	2.868	50	10		HFCAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21	ZINC000251748291	569260881	/nfs/dbraw/zinc/26/08/81/569260881.db2.gz	ADKVKIACXGVOPH-OPOADAIRSA-N	-1	3	414.845	2.729	50	10		HFCAHM
Cn1c2c(cn3c2[C@H](c2cc(Cl)ccc2[O-])Nc2ccccc2-3)c(=O)n(C)c1=O	ZINC000021659199	568735218	/nfs/dbraw/zinc/73/52/18/568735218.db2.gz	HKSNOQPAHJHKIV-KRWDZBQOSA-N	-1	3	408.845	2.902	50	10		HFCAHM
COc1ccc(N2C(=O)/C(=C\c3cccc(O)c3[O-])N(C)C2=S)c([N+](=O)[O-])c1	ZINC000022662281	557711639	/nfs/dbraw/zinc/71/16/39/557711639.db2.gz	KPQCLTGASNYBPG-RIYZIHGNSA-N	-1	3	401.400	2.619	50	10		HFCAHM
O=C(NN1C(=O)/C(=C/c2cccc3nccnc23)SC1=S)c1ccccc1[O-]	ZINC000013729608	558585877	/nfs/dbraw/zinc/58/58/77/558585877.db2.gz	GHIKZOMKVUUFNL-GDNBJRDFSA-N	-1	3	408.464	2.882	50	10		HFCAHM
CCOC(=O)c1csc(N2N=C(c3ccc(O)cc3)C[C@]2([O-])C(F)(F)F)n1	ZINC000004478283	558601488	/nfs/dbraw/zinc/60/14/88/558601488.db2.gz	SBXZRISDFLRENN-HNNXBMFYSA-N	-1	3	401.366	2.891	50	10		HFCAHM
O=S(=O)(N1CCN(Cc2c([O-])ccc3ccccc32)CC1)N1CCCCCC1	ZINC000014200374	558636082	/nfs/dbraw/zinc/63/60/82/558636082.db2.gz	DSRALFIHHACOOB-UHFFFAOYSA-N	-1	3	403.548	2.784	50	10		HFCAHM
COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@H](c1ccc2c(c1)CCN2C)N(C)C	ZINC000008800800	560639594	/nfs/dbraw/zinc/63/95/94/560639594.db2.gz	CUALGTNSCCNEFL-GOSISDBHSA-N	-1	3	423.966	2.922	50	10		HFCAHM
COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)cc1	ZINC000001834674	569056408	/nfs/dbraw/zinc/05/64/08/569056408.db2.gz	QKXYAXIRRUUVLV-DHDCSXOGSA-N	-1	3	414.464	2.725	50	10		HFCAHM
CCOc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)cc(Br)c1[O-]	ZINC000001871985	569056797	/nfs/dbraw/zinc/05/67/97/569056797.db2.gz	ULIUQPJDDJQATC-UKTHLTGXSA-N	-1	3	413.293	2.856	50	10		HFCAHM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccccc3F)N3CCCC3)ccc21	ZINC000008800949	571120505	/nfs/dbraw/zinc/12/05/05/571120505.db2.gz	UQSSKXBCDAYVHF-FQEVSTJZSA-N	-1	3	403.523	2.933	50	10		HFCAHM
COc1ccc([C@@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)c(OC)c1OC	ZINC000019908707	558305961	/nfs/dbraw/zinc/30/59/61/558305961.db2.gz	OYYIBFSKJVCFSP-IBGZPJMESA-N	-1	3	403.431	2.568	50	10		HFCAHM
COc1ccc(OC)c(-c2cc3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)c1	ZINC000020612143	568637408	/nfs/dbraw/zinc/63/74/08/568637408.db2.gz	GNEXXHHXMDNJNQ-UHFFFAOYSA-N	-1	3	410.470	2.930	50	10	biogenic	HFCAHM
COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])C2)cc1	ZINC000170634678	569276092	/nfs/dbraw/zinc/27/60/92/569276092.db2.gz	ZMXCMYWQKBJVJK-HIFRSBDPSA-N	-1	3	404.488	2.791	50	10		HFCAHM
COc1cccc(N=Cc2c(C)[n-]n(-c3ccc4nnc(C(F)(F)F)n4n3)c2=O)c1	ZINC000101643063	560797619	/nfs/dbraw/zinc/79/76/19/560797619.db2.gz	DQDFEIZESKRASS-UKTHLTGXSA-N	-1	3	417.351	2.870	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)c(OC)c1	ZINC000001301872	568913344	/nfs/dbraw/zinc/91/33/44/568913344.db2.gz	LEWQKLHGFGGMQK-SXGWCWSVSA-N	-1	3	416.480	2.956	50	10		HFCAHM
CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1cc(Br)ccc1[O-]	ZINC000001203591	557240197	/nfs/dbraw/zinc/24/01/97/557240197.db2.gz	NMYZNYMHIKVQDI-AWEZNQCLSA-N	-1	3	411.277	2.978	50	10		HFCAHM
CCN1CCN(Cc2c([O-])ccc(C(=O)Cc3ccc(OC)c(OC)c3)c2O)CC1	ZINC000022854473	557842018	/nfs/dbraw/zinc/84/20/18/557842018.db2.gz	QSKRCGGLLKGGBT-UHFFFAOYSA-N	-1	3	414.502	2.678	50	10		HFCAHM
CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)ccc1O	ZINC000013571174	558542189	/nfs/dbraw/zinc/54/21/89/558542189.db2.gz	GUYMXDPEPVWJPW-DHDCSXOGSA-N	-1	3	401.469	2.732	50	10		HFCAHM
CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)ccc1O	ZINC000013655704	558558792	/nfs/dbraw/zinc/55/87/92/558558792.db2.gz	IRAUISYOMHSCHK-GDNBJRDFSA-N	-1	3	401.469	2.732	50	10		HFCAHM
COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)ccc1O	ZINC000013688163	558570756	/nfs/dbraw/zinc/57/07/56/558570756.db2.gz	NXVVFMGMENNIJR-DHDCSXOGSA-N	-1	3	402.453	2.653	50	10		HFCAHM
COc1cccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)c1OC	ZINC000013714218	558578034	/nfs/dbraw/zinc/57/80/34/558578034.db2.gz	MXYAIYKBKYMFJH-GDNBJRDFSA-N	-1	3	416.480	2.956	50	10		HFCAHM
CCOCCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC	ZINC000004999632	559226245	/nfs/dbraw/zinc/22/62/45/559226245.db2.gz	XSUHQAGPNDWVHC-AQTBWJFISA-N	-1	3	416.503	2.852	50	10		HFCAHM
CCOC(=O)c1c2c(sc1NC(=O)C[C@@H](NCc1ccco1)C(=O)[O-])CCCC2	ZINC000005258919	560551122	/nfs/dbraw/zinc/55/11/22/560551122.db2.gz	WGSKBUNWNVICJA-CQSZACIVSA-N	-1	3	420.487	2.968	50	10		HFCAHM
COc1ccc(-c2cc3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)c(OC)c1	ZINC000020612275	568637619	/nfs/dbraw/zinc/63/76/19/568637619.db2.gz	XIQUBZNKBZPDKT-UHFFFAOYSA-N	-1	3	410.470	2.930	50	10	biogenic	HFCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S	ZINC000016695959	569070834	/nfs/dbraw/zinc/07/08/34/569070834.db2.gz	PEGRKCLDEOILOG-MHWRWJLKSA-N	-1	3	416.480	2.956	50	10		HFCAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000169685621	569135616	/nfs/dbraw/zinc/13/56/16/569135616.db2.gz	VCKVUEVUZHRPNV-FIXDAVPBSA-N	-1	3	416.433	2.839	50	10		HFCAHM
CCOC(=O)c1c2ccc(CN3CCN(CC)CC3)c([O-])c2sc1NC(C)=O	ZINC000022035479	558459293	/nfs/dbraw/zinc/45/92/93/558459293.db2.gz	OWNGXKCAGUZTJJ-UHFFFAOYSA-N	-1	3	405.520	2.880	50	10		HFCAHM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000015240123	558729468	/nfs/dbraw/zinc/72/94/68/558729468.db2.gz	VCKVUEVUZHRPNV-SMOZNVCYSA-N	-1	3	416.433	2.839	50	10		HFCAHM
CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	ZINC000015305343	558731415	/nfs/dbraw/zinc/73/14/15/558731415.db2.gz	ADKVKIACXGVOPH-WCLQXYBISA-N	-1	3	414.845	2.729	50	10		HFCAHM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)c(OC)c1	ZINC000013787444	558593524	/nfs/dbraw/zinc/59/35/24/558593524.db2.gz	LQTJPGMOYXGMGY-NVNXTCNLSA-N	-1	3	401.469	2.645	50	10		HFCAHM
O=C(NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1[O-]	ZINC000001737951	558776240	/nfs/dbraw/zinc/77/62/40/558776240.db2.gz	RQYLPXGSNVAUSZ-ZROIWOOFSA-N	-1	3	401.425	2.847	50	10		HFCAHM
COc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])C2)cc1	ZINC000170634682	569275930	/nfs/dbraw/zinc/27/59/30/569275930.db2.gz	ZMXCMYWQKBJVJK-UKRRQHHQSA-N	-1	3	404.488	2.791	50	10		HFCAHM
COc1cc(OC)c([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc1OC	ZINC000035323835	558790323	/nfs/dbraw/zinc/79/03/23/558790323.db2.gz	QYLQSYJTOFMWEI-NRFANRHFSA-N	-1	3	403.431	2.568	50	10		HFCAHM
O=S(=O)(c1ccccc1)N1CCN(Cc2cc(Br)ccc2[O-])CC1	ZINC000019373661	558880956	/nfs/dbraw/zinc/88/09/56/558880956.db2.gz	SKALEENXERQVOF-UHFFFAOYSA-N	-1	3	411.321	2.661	50	10		HFCAHM
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S	ZINC000001301008	568913223	/nfs/dbraw/zinc/91/32/23/568913223.db2.gz	KMNKEKLVAMCZOS-PFONDFGASA-N	-1	3	411.464	2.564	50	10		HFCAHM
COc1ccc([C@H]2C[C@H](C)N(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])C2)cc1	ZINC000170634680	569276055	/nfs/dbraw/zinc/27/60/55/569276055.db2.gz	ZMXCMYWQKBJVJK-ZFWWWQNUSA-N	-1	3	404.488	2.791	50	10		HFCAHM
COc1cc([C@H](c2cc3c(cc2[O-])OCO3)N2CCOCC2)cc(OC)c1OC	ZINC000019908711	558306212	/nfs/dbraw/zinc/30/62/12/558306212.db2.gz	MDTSGAWUGIJIMV-HXUWFJFHSA-N	-1	3	403.431	2.568	50	10		HFCAHM
COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCN(c4ccccc4)CC3)c2oc1=O	ZINC000095472189	568627467	/nfs/dbraw/zinc/62/74/67/568627467.db2.gz	BBCFPCMMXHEPFN-UHFFFAOYSA-N	-1	3	422.481	2.845	50	10		HFCAHM
CN(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000000715241	569030420	/nfs/dbraw/zinc/03/04/20/569030420.db2.gz	XNCQGBUYALYWMM-JTDSTZFVSA-N	-1	3	407.392	2.857	50	10		HFCAHM
O=C(NN1C(=O)/C(=C/c2cccc3nccnc23)SC1=S)c1cccc([O-])c1	ZINC000013692480	558574019	/nfs/dbraw/zinc/57/40/19/558574019.db2.gz	YJQXFPJMFRMFKV-GDNBJRDFSA-N	-1	3	408.464	2.882	50	10		HFCAHM
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000033721091	559236902	/nfs/dbraw/zinc/23/69/02/559236902.db2.gz	JRYRRGMFSSEWJD-MYYSRTQBSA-N	-1	3	424.449	2.996	50	10		HFCAHM
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O	ZINC000033721091	559236904	/nfs/dbraw/zinc/23/69/04/559236904.db2.gz	JRYRRGMFSSEWJD-MYYSRTQBSA-N	-1	3	424.449	2.996	50	10		HFCAHM
CCCCCCN1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O	ZINC000100756873	559263844	/nfs/dbraw/zinc/26/38/44/559263844.db2.gz	MLVMSAHZSBXQGQ-CAPFRKAQSA-N	-1	3	412.534	2.783	50	10		HFCAHM
COc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1OC	ZINC000024752429	568461202	/nfs/dbraw/zinc/46/12/02/568461202.db2.gz	BXXYVJQCWBPMOW-UHFFFAOYSA-N	-1	3	420.896	2.530	50	10		HFCAHM
COc1ccc(-c2cc3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)cc1OC	ZINC000020605074	568636366	/nfs/dbraw/zinc/63/63/66/568636366.db2.gz	XLHSZLNURASZBC-UHFFFAOYSA-N	-1	3	410.470	2.930	50	10		HFCAHM
Cc1[n-]n(-c2ccc3nnc(C)n3n2)c(=O)c1C=Nc1ccc(Br)cc1	ZINC000036354264	569147920	/nfs/dbraw/zinc/14/79/20/569147920.db2.gz	XRSJKIBYWYUFGU-NTEUORMPSA-N	-1	3	412.251	2.914	50	10		HFCAHM
CCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1cccc(OC)c1O	ZINC000009421835	571257187	/nfs/dbraw/zinc/25/71/87/571257187.db2.gz	WJNPYKJEBJMWBX-KRWDZBQOSA-N	-1	3	417.487	2.860	50	10		HFCAHM
COc1cccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)c1OC	ZINC000013714294	558577950	/nfs/dbraw/zinc/57/79/50/558577950.db2.gz	BTDZCZLVKQNRTP-GDNBJRDFSA-N	-1	3	416.480	2.956	50	10		HFCAHM