smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](COc1ccccc1)Cn1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000000640708	193869103	/nfs/dbraw/zinc/86/91/03/193869103.db2.gz	PULTZXQZKMEWIO-KXWHUPIZSA-N	-1	1	451.526	4.818	50	10		JJCAMM
Cc1ccc(OCCOCCOc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000002958357	194180764	/nfs/dbraw/zinc/18/07/64/194180764.db2.gz	OFMOJFRTFVRYIU-CPNJWEJPSA-N	-1	1	494.432	4.721	50	10		JJCAMM
Cc1cc(C(=O)[C@H](C)OC(=O)c2c(C)nc(C(C)C)[n-]c2=O)c(C)n1-c1ccc(OC(F)F)cc1	ZINC000012645789	195074267	/nfs/dbraw/zinc/07/42/67/195074267.db2.gz	GAVPBEXLVQXMQQ-INIZCTEOSA-N	-1	1	487.503	4.639	50	10		JJCAMM
COc1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2-c2ccc(Cl)cc2)cc1	ZINC000002361591	554165955	/nfs/dbraw/zinc/16/59/55/554165955.db2.gz	FOMSKCHXAFPNBV-UHFFFAOYSA-N	-1	1	467.934	4.983	50	10		JJCAMM
COC(=O)Cc1c(C)c2ccc([O-])c(CNc3ccc(OCc4ccccc4)cc3)c2oc1=O	ZINC000008914749	554807900	/nfs/dbraw/zinc/80/79/00/554807900.db2.gz	AXMCHYKFQPLQCZ-UHFFFAOYSA-N	-1	1	459.498	4.714	50	10		JJCAMM
Cc1cc(C=C2NC(=S)[N-]C2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	ZINC000008997330	554858882	/nfs/dbraw/zinc/85/88/82/554858882.db2.gz	RXNNYJATMMGWEV-UDWIEESQSA-N	-1	1	450.545	4.910	50	10		JJCAMM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000015835932	556020636	/nfs/dbraw/zinc/02/06/36/556020636.db2.gz	PUEKVQNHWUSTRO-VZUCSPMQSA-N	-1	1	466.233	4.513	50	10		JJCAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	ZINC000095471577	569723582	/nfs/dbraw/zinc/72/35/82/569723582.db2.gz	AFAGTWTZANKSKE-ULJHMMPZSA-N	-1	1	474.586	4.500	50	10		JJCAMM
O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096118125	569736028	/nfs/dbraw/zinc/73/60/28/569736028.db2.gz	HKYQMFKEVAUOCL-CQSZACIVSA-N	-1	1	482.391	4.619	50	10		JJCAMM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(C(=O)N2CCOCC2)cc1	ZINC000101128607	569783902	/nfs/dbraw/zinc/78/39/02/569783902.db2.gz	GDZHUCKSAVEWGD-SFQUDFHCSA-N	-1	1	493.778	4.838	50	10		JJCAMM
CCOc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2ccc(OC)cc2)cc1	ZINC000001278752	194081424	/nfs/dbraw/zinc/08/14/24/194081424.db2.gz	OSHRCCOKUWRQRC-UHFFFAOYSA-N	-1	1	477.542	4.728	50	10		JJCAMM
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)o1	ZINC000002971530	194188846	/nfs/dbraw/zinc/18/88/46/194188846.db2.gz	QATPFAHCCRNRLX-GXDHUFHOSA-N	-1	1	487.320	4.783	50	10		JJCAMM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	ZINC000016694243	520895063	/nfs/dbraw/zinc/89/50/63/520895063.db2.gz	YRVQTAROGUVICU-JCMHNJIXSA-N	-1	1	466.950	4.859	50	10		JJCAMM
COc1ccccc1N1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)NC1=S	ZINC000033333324	524533101	/nfs/dbraw/zinc/53/31/01/524533101.db2.gz	ZJCBBPFMUONIAU-RVDMUPIBSA-N	-1	1	482.901	4.978	50	10		JJCAMM
Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000033333320	526090383	/nfs/dbraw/zinc/09/03/83/526090383.db2.gz	SFRAROVBRVKZJH-JAIQZWGSSA-N	-1	1	477.904	4.948	50	10		JJCAMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccc(Br)cc2)c2ccccc12	ZINC000016265219	527082408	/nfs/dbraw/zinc/08/24/08/527082408.db2.gz	XYIXHMFTLSZXBJ-HMAPJEAMSA-N	-1	1	472.342	4.914	50	10		JJCAMM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)o2)cc1Cl	ZINC000002288058	554133793	/nfs/dbraw/zinc/13/37/93/554133793.db2.gz	QEVYIXMWSFXXCC-MHWRWJLKSA-N	-1	1	487.320	4.783	50	10		JJCAMM
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)o2)c1	ZINC000002782958	554342850	/nfs/dbraw/zinc/34/28/50/554342850.db2.gz	PCSSGPWHLIHJIK-MHWRWJLKSA-N	-1	1	487.320	4.783	50	10		JJCAMM
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)NC2=S)c1	ZINC000002817188	554363228	/nfs/dbraw/zinc/36/32/28/554363228.db2.gz	SLDMNGLRCMKBSY-WOJGMQOQSA-N	-1	1	480.929	4.746	50	10		JJCAMM
O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Br)cc4)C3=O)o2)ccc1Cl	ZINC000008853430	554749521	/nfs/dbraw/zinc/74/95/21/554749521.db2.gz	WLQQMFYMGLVBFP-YBEGLDIGSA-N	-1	1	487.693	4.522	50	10		JJCAMM
Cc1ccc(OCCOc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000008984893	554848598	/nfs/dbraw/zinc/84/85/98/554848598.db2.gz	ZURIIIXKXVPNKI-BOPFTXTBSA-N	-1	1	450.379	4.704	50	10		JJCAMM
Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)NC2=S)cc1Cl	ZINC000009262695	555037525	/nfs/dbraw/zinc/03/75/25/555037525.db2.gz	ZJZWIIADOSLOLX-WOJGMQOQSA-N	-1	1	480.929	4.746	50	10		JJCAMM
Cc1cccc(OCCOc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000013894892	555642574	/nfs/dbraw/zinc/64/25/74/555642574.db2.gz	UFMIAPDJGINSRK-BOPFTXTBSA-N	-1	1	450.379	4.704	50	10		JJCAMM
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000010963460	555749511	/nfs/dbraw/zinc/74/95/11/555749511.db2.gz	UABKYNPPRSTAIG-UHFFFAOYSA-N	-1	1	495.620	4.818	50	10		JJCAMM
Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000017209340	556241800	/nfs/dbraw/zinc/24/18/00/556241800.db2.gz	WRASOGFNVCPYLV-RGVLZGJSSA-N	-1	1	463.490	4.603	50	10		JJCAMM
CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)cc1OC	ZINC000001452274	194123339	/nfs/dbraw/zinc/12/33/39/194123339.db2.gz	FLLBIQGXPKEVNO-MFOYZWKCSA-N	-1	1	483.398	4.947	50	10		JJCAMM
COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C(=O)NC2=S)cc1	ZINC000033334245	524384001	/nfs/dbraw/zinc/38/40/01/524384001.db2.gz	GWBYODUAGHKVDL-BKUYFWCQSA-N	-1	1	489.553	4.781	50	10		JJCAMM
COc1ccc(N2C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)NC2=S)cc1	ZINC000033333694	524384028	/nfs/dbraw/zinc/38/40/28/524384028.db2.gz	NRNJDUCMNOYFPM-BOPFTXTBSA-N	-1	1	482.901	4.978	50	10		JJCAMM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)o2)cc1	ZINC000002076375	554024831	/nfs/dbraw/zinc/02/48/31/554024831.db2.gz	DUDXZYLGXTZTGT-GXDHUFHOSA-N	-1	1	487.320	4.783	50	10		JJCAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	ZINC000006034769	554500602	/nfs/dbraw/zinc/50/06/02/554500602.db2.gz	CNQNSJZWRAKGCN-KQWNVCNZSA-N	-1	1	460.559	4.823	50	10		JJCAMM
O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)o1	ZINC000008770028	554670310	/nfs/dbraw/zinc/67/03/10/554670310.db2.gz	PGWPLCKAJYHEBE-GZTJUZNOSA-N	-1	1	452.875	4.541	50	10		JJCAMM
CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096114630	569733676	/nfs/dbraw/zinc/73/36/76/569733676.db2.gz	HRQRAFCZQVOBCG-INIZCTEOSA-N	-1	1	474.465	4.805	50	10	biogenic	JJCAMM
O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2ccc(F)c(F)c2F)CC(=O)O1	ZINC000096117524	569735776	/nfs/dbraw/zinc/73/57/76/569735776.db2.gz	GLDACDMBZVXPOM-GFCCVEGCSA-N	-1	1	454.356	4.730	50	10		JJCAMM
CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096221158	569738510	/nfs/dbraw/zinc/73/85/10/569738510.db2.gz	PANGMBJSCNNIEI-HNNXBMFYSA-N	-1	1	490.464	4.511	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1cccc3cccnc31)CC(=O)O2	ZINC000096222453	569739564	/nfs/dbraw/zinc/73/95/64/569739564.db2.gz	DKYHDVPTDHJQSM-MRXNPFEDSA-N	-1	1	467.433	4.566	50	10	biogenic	JJCAMM
COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c([O-])c(O)c(=O)c2c(O)cc(-c3ccccc3)oc1-2	ZINC000096222486	569739624	/nfs/dbraw/zinc/73/96/24/569739624.db2.gz	FSUBBWCUFHNODK-MRXNPFEDSA-N	-1	1	498.434	4.873	50	10	biogenic	JJCAMM
COc1ccccc1NS(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1	ZINC000101346703	569793986	/nfs/dbraw/zinc/79/39/86/569793986.db2.gz	MJBHSSASJKNIBZ-RCCKNPSSSA-N	-1	1	496.976	4.868	50	10		JJCAMM
O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc2[n-]cc3c(=O)n(-c4ccccc4)nc-3c2c1	ZINC000101828340	569805478	/nfs/dbraw/zinc/80/54/78/569805478.db2.gz	OOITVNFBCHGTIT-UHFFFAOYSA-N	-1	1	477.568	4.739	50	10		JJCAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccccc1Cl	ZINC000001197406	194067721	/nfs/dbraw/zinc/06/77/21/194067721.db2.gz	PKYNDSKVUSLCHN-UHFFFAOYSA-N	-1	1	495.782	4.835	50	10		JJCAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccccc1Cl	ZINC000001197406	194067723	/nfs/dbraw/zinc/06/77/23/194067723.db2.gz	PKYNDSKVUSLCHN-UHFFFAOYSA-N	-1	1	495.782	4.835	50	10		JJCAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccccc1Cl	ZINC000001197406	194067726	/nfs/dbraw/zinc/06/77/26/194067726.db2.gz	PKYNDSKVUSLCHN-UHFFFAOYSA-N	-1	1	495.782	4.835	50	10		JJCAMM
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)C(=O)NC2=S)cc1	ZINC000008997319	194500965	/nfs/dbraw/zinc/50/09/65/194500965.db2.gz	IDVZGNZXPWMXMJ-HYARGMPZSA-N	-1	1	473.554	4.597	50	10		JJCAMM
COc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)NC2=S)cc1	ZINC000002811587	524382654	/nfs/dbraw/zinc/38/26/54/524382654.db2.gz	MXMMJWMYQVHJHA-UNOMPAQXSA-N	-1	1	462.483	4.633	50	10		JJCAMM
O=C([O-])c1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccccc1	ZINC000033286235	526342217	/nfs/dbraw/zinc/34/22/17/526342217.db2.gz	IQRUHTBIEWHPTI-XSFVSMFZSA-N	-1	1	458.495	4.635	50	10		JJCAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1NNC(=S)Nc1ccccc1F	ZINC000016218955	527340351	/nfs/dbraw/zinc/34/03/51/527340351.db2.gz	QYIYPVKUUNPFRZ-UHFFFAOYSA-N	-1	1	495.945	4.502	50	10		JJCAMM
Cc1ccc(C2=NC(=O)/C(=C/c3cc(Br)c(O)c([O-])c3Br)S2)cc1	ZINC000000868343	553807505	/nfs/dbraw/zinc/80/75/05/553807505.db2.gz	MTTVIEULRKSDBO-GHXNOFRVSA-N	-1	1	469.154	4.992	50	10		JJCAMM
COc1ccccc1N1C(=O)C(=Cc2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)NC1=S	ZINC000002065757	554019754	/nfs/dbraw/zinc/01/97/54/554019754.db2.gz	DQIDRYTUVQVPAV-ATVHPVEESA-N	-1	1	462.483	4.633	50	10		JJCAMM
Cc1ccc(OCCCn2cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)cc1	ZINC000002180259	554079469	/nfs/dbraw/zinc/07/94/69/554079469.db2.gz	QFZJLYHCCNZBSA-XIEYBQDHSA-N	-1	1	451.526	4.880	50	10		JJCAMM
COc1cccc(OCCCOc2c(Cl)cc(C=C3SC(=S)[N-]C3=O)cc2OC)c1	ZINC000002878539	554400277	/nfs/dbraw/zinc/40/02/77/554400277.db2.gz	NCDCTCHQXHVGFZ-WOJGMQOQSA-N	-1	1	465.980	4.694	50	10		JJCAMM
O=S(=O)([N-]c1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccc(F)cc1	ZINC000008871863	554767802	/nfs/dbraw/zinc/76/78/02/554767802.db2.gz	LWCZLCLHDBQJEW-UHFFFAOYSA-N	-1	1	493.545	4.612	50	10		JJCAMM
Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000020233250	555724203	/nfs/dbraw/zinc/72/42/03/555724203.db2.gz	LMMIENATFTZTGH-UDWIEESQSA-N	-1	1	477.904	4.948	50	10		JJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000012363716	555958971	/nfs/dbraw/zinc/95/89/71/555958971.db2.gz	WYHACCMWXUJXHT-LDADJPATSA-N	-1	1	493.972	4.585	50	10		JJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCc1ccc(C)cc1	ZINC000015821267	556009636	/nfs/dbraw/zinc/00/96/36/556009636.db2.gz	CCBZLQYEZUXFGD-SXGWCWSVSA-N	-1	1	497.379	4.676	50	10		JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cccc(Cl)c1F)CC(=O)O2	ZINC000096222072	569739322	/nfs/dbraw/zinc/73/93/22/569739322.db2.gz	SFPQIPVOTZKAFM-NSHDSACASA-N	-1	1	484.819	4.516	50	10	biogenic	JJCAMM
COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cccc(OC(F)(F)F)c1	ZINC000100423692	569760057	/nfs/dbraw/zinc/76/00/57/569760057.db2.gz	XPSNJAJFZZXWKB-UNOMPAQXSA-N	-1	1	490.463	4.847	50	10		JJCAMM
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccccc1I	ZINC000101114408	569783508	/nfs/dbraw/zinc/78/35/08/569783508.db2.gz	XFTXCCCWFXNVFF-GXDHUFHOSA-N	-1	1	482.119	4.772	50	10		JJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccccc1	ZINC000002999650	194198796	/nfs/dbraw/zinc/19/87/96/194198796.db2.gz	ZRBGTOSDRAMIRT-SFQUDFHCSA-N	-1	1	480.405	4.794	50	10		JJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000009933806	195025820	/nfs/dbraw/zinc/02/58/20/195025820.db2.gz	MKSWMWYSSSZAJK-CIAFOILYSA-N	-1	1	487.581	4.549	50	10		JJCAMM
Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1Cl	ZINC000059416943	195399495	/nfs/dbraw/zinc/39/94/95/195399495.db2.gz	APKYSAKUXLQUFN-MHWRWJLKSA-N	-1	1	457.269	4.721	50	10		JJCAMM
C[C@@H](COc1ccccc1)Cn1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000000640714	553723408	/nfs/dbraw/zinc/72/34/08/553723408.db2.gz	PULTZXQZKMEWIO-UVPCLOGWSA-N	-1	1	451.526	4.818	50	10		JJCAMM
COc1cccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2-c2ccc(Cl)cc2)c1	ZINC000001269919	553938809	/nfs/dbraw/zinc/93/88/09/553938809.db2.gz	SAOADLFOCMEXCH-UHFFFAOYSA-N	-1	1	467.934	4.983	50	10		JJCAMM
CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3C=C3C(=O)[N-]C(=S)NC3=O)ccc21	ZINC000003187980	554428927	/nfs/dbraw/zinc/42/89/27/554428927.db2.gz	QBLNTTMKUVOXJR-UHFFFAOYSA-N	-1	1	491.576	4.581	50	10		JJCAMM
COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OC	ZINC000013750950	555609564	/nfs/dbraw/zinc/60/95/64/555609564.db2.gz	AGSLFHPSSJXEIL-PXNMLYILSA-N	-1	1	499.397	4.565	50	10		JJCAMM
Cc1ccc(OCCOCCOc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000013899577	555645696	/nfs/dbraw/zinc/64/56/96/555645696.db2.gz	OFMOJFRTFVRYIU-UYRXBGFRSA-N	-1	1	494.432	4.721	50	10		JJCAMM
COc1cccc(OCCOc2c(Cl)cc(C=C3SC(=S)[N-]C3=O)cc2Cl)c1	ZINC000013943927	555655276	/nfs/dbraw/zinc/65/52/76/555655276.db2.gz	BMSXFRJZOWTTIM-CXUHLZMHSA-N	-1	1	456.372	4.949	50	10		JJCAMM
O=C(COc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O)Nc1ccccc1C(F)(F)F	ZINC000012583132	556080417	/nfs/dbraw/zinc/08/04/17/556080417.db2.gz	MPSWVZJTDJQSFY-NVNXTCNLSA-N	-1	1	472.897	4.865	50	10		JJCAMM
O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)o2)c1	ZINC000017197776	556239254	/nfs/dbraw/zinc/23/92/54/556239254.db2.gz	JIENTYPPRFCUSK-WJDWOHSUSA-N	-1	1	452.875	4.970	50	10		JJCAMM
COc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)cc2)cc1	ZINC000008575142	569591911	/nfs/dbraw/zinc/59/19/11/569591911.db2.gz	NXCLLMMVOBXIRV-LFVJCYFKSA-N	-1	1	490.585	4.831	50	10		JJCAMM
O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2ccc(O)c(Cl)c2)CC(=O)O1	ZINC000096115031	569734002	/nfs/dbraw/zinc/73/40/02/569734002.db2.gz	LZPZNFZWCPSHGY-CYBMUJFWSA-N	-1	1	450.830	4.671	50	10	biogenic	JJCAMM
O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096118124	569735933	/nfs/dbraw/zinc/73/59/33/569735933.db2.gz	HKYQMFKEVAUOCL-AWEZNQCLSA-N	-1	1	482.391	4.619	50	10		JJCAMM
CC(C)c1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096221753	569738976	/nfs/dbraw/zinc/73/89/76/569738976.db2.gz	TXYIYMDLHNBBRU-MRXNPFEDSA-N	-1	1	474.465	4.847	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cccc(Cl)c1F)CC(=O)O2	ZINC000096222074	569739282	/nfs/dbraw/zinc/73/92/82/569739282.db2.gz	SFPQIPVOTZKAFM-LLVKDONJSA-N	-1	1	484.819	4.516	50	10	biogenic	JJCAMM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	ZINC000100930996	569776304	/nfs/dbraw/zinc/77/63/04/569776304.db2.gz	ITFDDJZSIHOPJZ-XQNSMLJCSA-N	-1	1	480.977	4.537	50	10		JJCAMM
O=C1NC(=S)N=C([O-])/C1=C/c1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O	ZINC000001177569	194062331	/nfs/dbraw/zinc/06/23/31/194062331.db2.gz	GUADQDYGYUHNSC-UHFFFAOYSA-N	-1	1	492.516	4.554	50	10		JJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1	ZINC000001219399	194073657	/nfs/dbraw/zinc/07/36/57/194073657.db2.gz	BDGKLCLXEJAIDG-UHFFFAOYSA-N	-1	1	471.800	4.814	50	10		JJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1	ZINC000001219399	194073660	/nfs/dbraw/zinc/07/36/60/194073660.db2.gz	BDGKLCLXEJAIDG-UHFFFAOYSA-N	-1	1	471.800	4.814	50	10		JJCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1	ZINC000001219399	194073662	/nfs/dbraw/zinc/07/36/62/194073662.db2.gz	BDGKLCLXEJAIDG-UHFFFAOYSA-N	-1	1	471.800	4.814	50	10		JJCAMM
O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCC(c1ccccc1)c1ccccc1	ZINC000001884537	194152281	/nfs/dbraw/zinc/15/22/81/194152281.db2.gz	KUIYBVKIRXGJMS-LKUDQCMESA-N	-1	1	473.642	4.816	50	10		JJCAMM
COc1ccc(-c2coc3c(CN4CCCCC4)c([O-])c(C[NH+]4CCCCC4)c([O-])c3c2=O)cc1	ZINC000003653116	194350652	/nfs/dbraw/zinc/35/06/52/194350652.db2.gz	ZVMDLRLVCHVZGX-UHFFFAOYSA-N	-1	1	478.589	4.852	50	10	biogenic	JJCAMM
O=C([O-])c1cccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)o2)c1	ZINC000008768910	554669634	/nfs/dbraw/zinc/66/96/34/554669634.db2.gz	DVUYRHITJLAVJP-GZTJUZNOSA-N	-1	1	452.875	4.541	50	10		JJCAMM
COc1ccccc1-c1nnc(SCC(=O)c2ccc([O-])c(O)c2)n1-c1ccc(Cl)cc1	ZINC000009309413	555084270	/nfs/dbraw/zinc/08/42/70/555084270.db2.gz	BQBHPELNSUODQZ-UHFFFAOYSA-N	-1	1	467.934	4.983	50	10		JJCAMM
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000010963468	555749549	/nfs/dbraw/zinc/74/95/49/555749549.db2.gz	QCPZJYBVIKWKNS-UHFFFAOYSA-N	-1	1	463.603	4.750	50	10		JJCAMM
CCCc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(-c3ccc(Br)cc3)c2C)n1	ZINC000025389686	556211881	/nfs/dbraw/zinc/21/18/81/556211881.db2.gz	GOYGLNMANCRSEI-UHFFFAOYSA-N	-1	1	460.397	4.867	50	10		JJCAMM
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)cc2)cc1	ZINC000017196074	556238405	/nfs/dbraw/zinc/23/84/05/556238405.db2.gz	DWZCSLLHSBADOY-UYRXBGFRSA-N	-1	1	476.485	4.775	50	10		JJCAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1	ZINC000027532440	556292838	/nfs/dbraw/zinc/29/28/38/556292838.db2.gz	HFICYOGTGWURLT-UHFFFAOYSA-N	-1	1	479.714	4.670	50	10		JJCAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1	ZINC000027532440	556292842	/nfs/dbraw/zinc/29/28/42/556292842.db2.gz	HFICYOGTGWURLT-UHFFFAOYSA-N	-1	1	479.714	4.670	50	10		JJCAMM
O=C1C[C@@H](c2cccc3cccnc32)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096114984	569733996	/nfs/dbraw/zinc/73/39/96/569733996.db2.gz	PXUGWAPUWKNQHT-KRWDZBQOSA-N	-1	1	451.434	4.860	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1ccccc1Br)CC(=O)O2	ZINC000096115313	569734182	/nfs/dbraw/zinc/73/41/82/569734182.db2.gz	BDDZRYXCXVYRSR-ZDUSSCGKSA-N	-1	1	495.281	4.780	50	10	biogenic	JJCAMM
COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)c(OC)c1	ZINC000001452276	194123303	/nfs/dbraw/zinc/12/33/03/194123303.db2.gz	GJKGQHBTIZUQLT-APSNUPSMSA-N	-1	1	469.371	4.557	50	10		JJCAMM
CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1	ZINC000001900776	194153977	/nfs/dbraw/zinc/15/39/77/194153977.db2.gz	RJRSKQDZBYMIOE-UHFFFAOYSA-N	-1	1	465.424	4.938	50	10	biogenic	JJCAMM
Cc1cccc(NCc2cc(I)cc(I)c2[O-])c1	ZINC000016663139	524682066	/nfs/dbraw/zinc/68/20/66/524682066.db2.gz	YSNQTSWSNDVEPS-UHFFFAOYSA-N	-1	1	465.072	4.522	50	10		JJCAMM
O=C([O-])c1cc(Br)ccc1-c1ccc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)o1	ZINC000033334166	526343656	/nfs/dbraw/zinc/34/36/56/526343656.db2.gz	FONKCJDBXRHRGS-LICLKQGHSA-N	-1	1	487.693	4.522	50	10		JJCAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1	ZINC000001174493	553925136	/nfs/dbraw/zinc/92/51/36/553925136.db2.gz	CPEZGCVTERBATM-UHFFFAOYSA-N	-1	1	495.782	4.835	50	10		JJCAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1	ZINC000001174493	553925138	/nfs/dbraw/zinc/92/51/38/553925138.db2.gz	CPEZGCVTERBATM-UHFFFAOYSA-N	-1	1	495.782	4.835	50	10		JJCAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1	ZINC000001174493	553925139	/nfs/dbraw/zinc/92/51/39/553925139.db2.gz	CPEZGCVTERBATM-UHFFFAOYSA-N	-1	1	495.782	4.835	50	10		JJCAMM
O=C1[N-]C(=S)S/C1=C\c1cn(CCOc2ccc(Br)cc2)c2ccccc12	ZINC000002956279	554413379	/nfs/dbraw/zinc/41/33/79/554413379.db2.gz	YMLGETOSEXNIOX-WQRHYEAKSA-N	-1	1	459.390	4.972	50	10		JJCAMM
Cc1cc(I)cnc1NCc1cc(Br)cc(Br)c1[O-]	ZINC000008888442	554779836	/nfs/dbraw/zinc/77/98/36/554779836.db2.gz	LTPSGCPGNBGPRG-UHFFFAOYSA-N	-1	1	497.956	4.837	50	10		JJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccccc1C	ZINC000009660161	555363993	/nfs/dbraw/zinc/36/39/93/555363993.db2.gz	WSWCWHSOCMBZBQ-BOPFTXTBSA-N	-1	1	480.405	4.713	50	10		JJCAMM
CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)cc1	ZINC000013800161	555621082	/nfs/dbraw/zinc/62/10/82/555621082.db2.gz	ZUBUBPYXFIWBMA-UYRXBGFRSA-N	-1	1	462.483	4.715	50	10		JJCAMM
C[C@@H](COc1ccccc1)Cn1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000013940630	555651580	/nfs/dbraw/zinc/65/15/80/555651580.db2.gz	PULTZXQZKMEWIO-WYRWUVFZSA-N	-1	1	451.526	4.818	50	10		JJCAMM
Cc1cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccccc1C(=O)[O-]	ZINC000015012830	555854759	/nfs/dbraw/zinc/85/47/59/555854759.db2.gz	LNANDHMVIZYOMW-UNOMPAQXSA-N	-1	1	463.490	4.603	50	10		JJCAMM
O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1	ZINC000015799880	556008088	/nfs/dbraw/zinc/00/80/88/556008088.db2.gz	QFUQSGPPIDPSAE-QGOAFFKASA-N	-1	1	476.485	4.775	50	10		JJCAMM
Cc1ccc([C@@H](c2cc([N+](=O)[O-])ccc2[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	ZINC000012939041	556153053	/nfs/dbraw/zinc/15/30/53/556153053.db2.gz	HJWIVDGVIQXMEA-QHCPKHFHSA-N	-1	1	472.467	4.934	50	10		JJCAMM
COc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)c(C)c4)c3=O)cc2)cc1	ZINC000008575139	569592030	/nfs/dbraw/zinc/59/20/30/569592030.db2.gz	MFATVWKLGYOUHB-PCLIKHOPSA-N	-1	1	490.585	4.831	50	10		JJCAMM
CCOC(=O)c1cc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)ccc1Cl	ZINC000095471524	569723570	/nfs/dbraw/zinc/72/35/70/569723570.db2.gz	XIHFIIJLZOFOBK-GZTJUZNOSA-N	-1	1	462.731	4.998	50	10		JJCAMM
CC(C)Oc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1	ZINC000096220974	569738570	/nfs/dbraw/zinc/73/85/70/569738570.db2.gz	NJDZALSOJYHVDK-MRXNPFEDSA-N	-1	1	490.464	4.511	50	10	biogenic	JJCAMM
COc1ccccc1NS(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)cc1	ZINC000100931076	569776311	/nfs/dbraw/zinc/77/63/11/569776311.db2.gz	OAFMXHUAGSTPNU-RCCKNPSSSA-N	-1	1	496.976	4.868	50	10		JJCAMM
CC(C)Cn1c(=O)c2ccc(Cl)cc2nc1SCc1cc(=O)oc2cc([O-])c(O)cc12	ZINC000003440053	194325085	/nfs/dbraw/zinc/32/50/85/194325085.db2.gz	OBDCCJMCFLOXGU-UHFFFAOYSA-N	-1	1	458.923	4.516	50	10		JJCAMM
Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000033149433	526088957	/nfs/dbraw/zinc/08/89/57/526088957.db2.gz	YZLIIAQAQBBQFN-LDADJPATSA-N	-1	1	477.517	4.911	50	10		JJCAMM
COc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc([O-])c(O)c2)sc2c3CCCC2)cc1	ZINC000002375564	554173149	/nfs/dbraw/zinc/17/31/49/554173149.db2.gz	PCOLEAZIIXVUGW-UHFFFAOYSA-N	-1	1	494.594	4.721	50	10		JJCAMM
CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc([O-])c(O)c1	ZINC000002639234	554258941	/nfs/dbraw/zinc/25/89/41/554258941.db2.gz	APBXJKZUYAAVJS-UHFFFAOYSA-N	-1	1	458.590	4.586	50	10		JJCAMM
COc1ccc(OCCCOc2c(Cl)cc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1	ZINC000002874187	554397195	/nfs/dbraw/zinc/39/71/95/554397195.db2.gz	JFASZUGEABMNLY-LDADJPATSA-N	-1	1	465.980	4.694	50	10		JJCAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(-c3c(O)ccc4ccccc43)c2)cc1[N+](=O)[O-]	ZINC000008833769	554731221	/nfs/dbraw/zinc/73/12/21/554731221.db2.gz	QJBONYGBCNPQEZ-UHFFFAOYSA-N	-1	1	466.471	4.636	50	10		JJCAMM
COc1ccc(-c2n[n-]c(=S)n2CCC(=O)NCCc2cc(C)n(-c3ccccc3)c2C)cc1	ZINC000009117711	554907297	/nfs/dbraw/zinc/90/72/97/554907297.db2.gz	RSMQWTWRBJZSAC-UHFFFAOYSA-N	-1	1	475.618	4.773	50	10		JJCAMM
COc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)NC2=S)cc1	ZINC000020030235	555605270	/nfs/dbraw/zinc/60/52/70/555605270.db2.gz	MXMMJWMYQVHJHA-XDHOZWIPSA-N	-1	1	462.483	4.633	50	10		JJCAMM
C[C@H](COc1ccccc1)Cn1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000013940631	555651549	/nfs/dbraw/zinc/65/15/49/555651549.db2.gz	PULTZXQZKMEWIO-HBAFHOPNSA-N	-1	1	451.526	4.818	50	10		JJCAMM
CCCCSc1nnc(-c2ccccc2NC=C2C(C)=NN(c3ccccc3)C2=O)c(=O)[n-]1	ZINC000015016273	555857474	/nfs/dbraw/zinc/85/74/74/555857474.db2.gz	GIHBAMORMAILSB-CYVLTUHYSA-N	-1	1	460.563	4.855	50	10		JJCAMM
CCCCSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[n-]1	ZINC000015016273	555857479	/nfs/dbraw/zinc/85/74/79/555857479.db2.gz	GIHBAMORMAILSB-CYVLTUHYSA-N	-1	1	460.563	4.855	50	10		JJCAMM
[O-]c1ccc(Br)cc1C1N(Cc2ccccc2O)CCN1Cc1ccccc1O	ZINC000019320592	556341461	/nfs/dbraw/zinc/34/14/61/556341461.db2.gz	YHPGSQATOLDDGI-UHFFFAOYSA-N	-1	1	455.352	4.583	50	10		JJCAMM
CC(C)c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096221751	569738972	/nfs/dbraw/zinc/73/89/72/569738972.db2.gz	TXYIYMDLHNBBRU-INIZCTEOSA-N	-1	1	474.465	4.847	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cccc3ccccc31)CC(=O)O2	ZINC000096221594	569739119	/nfs/dbraw/zinc/73/91/19/569739119.db2.gz	IDPGHQBBECCKOX-KRWDZBQOSA-N	-1	1	482.444	4.877	50	10	biogenic	JJCAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	ZINC000100148932	569753950	/nfs/dbraw/zinc/75/39/50/569753950.db2.gz	JWVYODMWRQRNTL-UQQQWYQISA-N	-1	1	474.586	4.500	50	10		JJCAMM
O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCC(c1ccccc1)c1ccccc1	ZINC000101084399	569781937	/nfs/dbraw/zinc/78/19/37/569781937.db2.gz	KUIYBVKIRXGJMS-QQTULTPQSA-N	-1	1	473.642	4.816	50	10		JJCAMM
CCc1nnc([N-]S(=O)(=O)c2ccc(NCc3cc(Cl)cc(Cl)c3O)cc2)s1	ZINC000001130588	194038879	/nfs/dbraw/zinc/03/88/79/194038879.db2.gz	PXCSDUWBYSOSSF-UHFFFAOYSA-N	-1	1	459.380	4.526	50	10		JJCAMM
COc1cc(Nc2nc(SCC(=O)c3ccc([O-])c(O)c3)nc3ccccc32)cc(OC)c1	ZINC000002949056	194177260	/nfs/dbraw/zinc/17/72/60/194177260.db2.gz	OLLUUBHGYLRMEX-UHFFFAOYSA-N	-1	1	463.515	4.777	50	10		JJCAMM
Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000033584638	526092006	/nfs/dbraw/zinc/09/20/06/526092006.db2.gz	WRASOGFNVCPYLV-JAIQZWGSSA-N	-1	1	463.490	4.603	50	10		JJCAMM
O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)c1ccc([O-])c(O)c1	ZINC000013140003	555336777	/nfs/dbraw/zinc/33/67/77/555336777.db2.gz	YSHYIGKNQJNYGX-UHFFFAOYSA-N	-1	1	478.595	4.771	50	10		JJCAMM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(C(=O)N2CCOCC2)cc1	ZINC000013615055	555535993	/nfs/dbraw/zinc/53/59/93/555535993.db2.gz	GDZHUCKSAVEWGD-ATVHPVEESA-N	-1	1	493.778	4.838	50	10		JJCAMM
CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)c1	ZINC000020025338	555603399	/nfs/dbraw/zinc/60/33/99/555603399.db2.gz	BLSCWBCJXVDBKB-UYRXBGFRSA-N	-1	1	462.483	4.715	50	10		JJCAMM
O=C1[N-]C(=S)S/C1=C/c1cn(CCOc2ccc(Br)cc2)c2ccccc12	ZINC000022184730	555882552	/nfs/dbraw/zinc/88/25/52/555882552.db2.gz	YMLGETOSEXNIOX-WOJGMQOQSA-N	-1	1	459.390	4.972	50	10		JJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccccc1F	ZINC000015768973	555987641	/nfs/dbraw/zinc/98/76/41/555987641.db2.gz	QQRBUTQPLJPDGD-OVCLIPMQSA-N	-1	1	454.342	4.665	50	10		JJCAMM
Cc1oc2c(ccc([O-])c2CN(C)Cc2ccc(N3CCOCC3)cc2)c(=O)c1-c1ccccc1	ZINC000028891485	556343644	/nfs/dbraw/zinc/34/36/44/556343644.db2.gz	RASNBIOOQPMGJW-UHFFFAOYSA-N	-1	1	470.569	4.943	50	10		JJCAMM
O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096117527	569735828	/nfs/dbraw/zinc/73/58/28/569735828.db2.gz	NSNZLNMTBKUXCX-HNNXBMFYSA-N	-1	1	466.392	4.914	50	10		JJCAMM
CC(C)Oc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1	ZINC000096220972	569738590	/nfs/dbraw/zinc/73/85/90/569738590.db2.gz	NJDZALSOJYHVDK-INIZCTEOSA-N	-1	1	490.464	4.511	50	10	biogenic	JJCAMM
CN(C)c1nc2ccccc2cc1[C@H]1CC(=O)Oc2c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc-3c21	ZINC000096220935	569738654	/nfs/dbraw/zinc/73/86/54/569738654.db2.gz	QGENDANZXWNCFS-QGZVFWFLSA-N	-1	1	494.503	4.926	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cccc3ccccc31)CC(=O)O2	ZINC000096221596	569739005	/nfs/dbraw/zinc/73/90/05/569739005.db2.gz	IDPGHQBBECCKOX-QGZVFWFLSA-N	-1	1	482.444	4.877	50	10	biogenic	JJCAMM
O=C1C[C@H](c2ccc(-c3ccccc3)o2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096221634	569739090	/nfs/dbraw/zinc/73/90/90/569739090.db2.gz	XWAJUVPTJCIRJL-OAHLLOKOSA-N	-1	1	498.443	4.983	50	10	biogenic	JJCAMM
CC(C)Oc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096222037	569739251	/nfs/dbraw/zinc/73/92/51/569739251.db2.gz	ZMMYRUOHCMTUBJ-INIZCTEOSA-N	-1	1	490.464	4.511	50	10	biogenic	JJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccccc1	ZINC000016406717	520635609	/nfs/dbraw/zinc/63/56/09/520635609.db2.gz	RSCYFZHQYUBNEC-YBEGLDIGSA-N	-1	1	450.379	4.916	50	10		JJCAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1[N+](=O)[O-]	ZINC000006142798	525082327	/nfs/dbraw/zinc/08/23/27/525082327.db2.gz	ULINTDCKCSRQQL-UHFFFAOYSA-N	-1	1	489.556	4.871	50	10		JJCAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(-c2c(O)ccc3ccccc32)c1	ZINC000006142750	526087085	/nfs/dbraw/zinc/08/70/85/526087085.db2.gz	FFPPSCFRDZQUSD-UHFFFAOYSA-N	-1	1	450.472	4.935	50	10		JJCAMM
O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)o2)cc1Cl	ZINC000015685591	526357602	/nfs/dbraw/zinc/35/76/02/526357602.db2.gz	WETBJOIOAYPEBW-LFIBNONCSA-N	-1	1	452.875	4.970	50	10		JJCAMM
O=C1CCCc2oc3ccc([N-]S(=O)(=O)c4ccc5c(c4)C(=O)c4ccccc4C5=O)cc3c21	ZINC000006142774	526986127	/nfs/dbraw/zinc/98/61/27/526986127.db2.gz	DAXURZCVCBGSIC-UHFFFAOYSA-N	-1	1	471.490	4.528	50	10		JJCAMM
COc1ccccc1N1C(=O)C(=Cc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)NC1=S	ZINC000000665796	553741863	/nfs/dbraw/zinc/74/18/63/553741863.db2.gz	KKHGOGSOYPFGHS-ATVHPVEESA-N	-1	1	462.483	4.633	50	10		JJCAMM
CN1C(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)[N-]C1=S	ZINC000001273238	553939416	/nfs/dbraw/zinc/93/94/16/553939416.db2.gz	QCURAKYCVKVGAX-IZZDOVSWSA-N	-1	1	457.758	4.944	50	10		JJCAMM
Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3nnnn3-c3ccccc3)c(O)c3ccccc23)cc1	ZINC000002883581	554404933	/nfs/dbraw/zinc/40/49/33/554404933.db2.gz	JKAAYRGQCFFKCH-UHFFFAOYSA-N	-1	1	489.582	4.782	50	10		JJCAMM
CCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN(C)C)c3oc2C(F)(F)F)cc1	ZINC000009329076	555099978	/nfs/dbraw/zinc/09/99/78/555099978.db2.gz	SNOWNHBSHLINQR-UHFFFAOYSA-N	-1	1	451.397	4.548	50	10	biogenic	JJCAMM
N=C1/C(=C/c2ccc([O-])c(Br)c2)C(=O)N=C2SN=C(SCc3ccccc3)N21	ZINC000009453276	555224814	/nfs/dbraw/zinc/22/48/14/555224814.db2.gz	PTOACUDBFYCCJW-XUTOWMMVSA-N	-1	1	473.377	4.665	50	10		JJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCc1ccccc1	ZINC000015015519	555856203	/nfs/dbraw/zinc/85/62/03/555856203.db2.gz	WRVZGEBTXXDIPQ-MHWRWJLKSA-N	-1	1	497.379	4.758	50	10		JJCAMM
CCN(CC)C(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)cc1	ZINC000095471557	569723547	/nfs/dbraw/zinc/72/35/47/569723547.db2.gz	BPETZQLKIJFGAE-ZHZULCJRSA-N	-1	1	455.356	4.650	50	10		JJCAMM
O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2ccc(F)c(F)c2F)CC(=O)O1	ZINC000096117523	569735756	/nfs/dbraw/zinc/73/57/56/569735756.db2.gz	GLDACDMBZVXPOM-LBPRGKRZSA-N	-1	1	454.356	4.730	50	10		JJCAMM
O=C1C[C@@H](c2ccc(-c3ccccc3)o2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096221632	569739012	/nfs/dbraw/zinc/73/90/12/569739012.db2.gz	XWAJUVPTJCIRJL-HNNXBMFYSA-N	-1	1	498.443	4.983	50	10	biogenic	JJCAMM
CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000226828075	570038769	/nfs/dbraw/zinc/03/87/69/570038769.db2.gz	SRPBONRGTZUWMR-JIMJEQGWSA-N	-1	1	455.558	4.892	50	10		JJCAMM
COc1ccc(CCNc2nc(SCC(=O)c3ccc([O-])c(O)c3)nc3ccccc32)cc1OC	ZINC000002948784	194176970	/nfs/dbraw/zinc/17/69/70/194176970.db2.gz	INNPQGWKDJYXIX-UHFFFAOYSA-N	-1	1	491.569	4.688	50	10		JJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc([N+](=O)[O-])c1OCCCOc1ccc(Cl)cc1	ZINC000012285325	520627150	/nfs/dbraw/zinc/62/71/50/520627150.db2.gz	IMNBSEVXEATPTG-LDADJPATSA-N	-1	1	494.978	4.984	50	10		JJCAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(O)c(Sc3nc4ccccc4s3)c2)c1	ZINC000006142938	527395037	/nfs/dbraw/zinc/39/50/37/527395037.db2.gz	BZSARYWBOCAOOV-UHFFFAOYSA-N	-1	1	459.530	4.862	50	10		JJCAMM
CCCCc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1	ZINC000002273968	554128278	/nfs/dbraw/zinc/12/82/78/554128278.db2.gz	RZOULBXFMNCMDN-RCCKNPSSSA-N	-1	1	474.538	4.819	50	10		JJCAMM
CC(=O)c1ccc([O-])c(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c1	ZINC000008816275	554698122	/nfs/dbraw/zinc/69/81/22/554698122.db2.gz	RAFHZUDCXQOACM-UHFFFAOYSA-N	-1	1	492.988	4.904	50	10		JJCAMM
CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)NC2=S)c1	ZINC000009164780	554950566	/nfs/dbraw/zinc/95/05/66/554950566.db2.gz	YNFHIVCKXIRUGY-PDGQHHTCSA-N	-1	1	496.928	4.528	50	10		JJCAMM
O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1	ZINC000009424488	555189141	/nfs/dbraw/zinc/18/91/41/555189141.db2.gz	XFOGUUWYQGPFRT-HAVVHWLPSA-N	-1	1	459.615	4.599	50	10		JJCAMM
Cc1cc(C)cc(OCCn2cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)c1	ZINC000009554030	555350749	/nfs/dbraw/zinc/35/07/49/555350749.db2.gz	LLPWGQVZGYQKJO-KOEQRZSOSA-N	-1	1	451.526	4.799	50	10		JJCAMM
COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)c1OC	ZINC000013712973	555590661	/nfs/dbraw/zinc/59/06/61/555590661.db2.gz	OKGXVGMWQUJPKV-NVNXTCNLSA-N	-1	1	469.371	4.557	50	10		JJCAMM
Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000020030467	555605548	/nfs/dbraw/zinc/60/55/48/555605548.db2.gz	SFRAROVBRVKZJH-RGVLZGJSSA-N	-1	1	477.904	4.948	50	10		JJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1ccc(C)c(C)c1	ZINC000013940085	555650277	/nfs/dbraw/zinc/65/02/77/555650277.db2.gz	PLTYMJRPTBTXOG-PXLXIMEGSA-N	-1	1	473.616	4.665	50	10		JJCAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	ZINC000016671968	556150009	/nfs/dbraw/zinc/15/00/09/556150009.db2.gz	JWVYODMWRQRNTL-KOEQRZSOSA-N	-1	1	474.586	4.500	50	10		JJCAMM
CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c(CN(C)C)c1[O-]	ZINC000019358590	556345395	/nfs/dbraw/zinc/34/53/95/556345395.db2.gz	XAMWGYACGLQSKM-UHFFFAOYSA-N	-1	1	463.452	4.970	50	10		JJCAMM
O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccccc4Cl)C3=O)o2)ccc1Cl	ZINC000008451884	569590937	/nfs/dbraw/zinc/59/09/37/569590937.db2.gz	SISAINPNXKETAI-UVTDQMKNSA-N	-1	1	487.320	4.783	50	10		JJCAMM
O=C1C[C@H](c2cccc3cccnc32)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096114985	569734140	/nfs/dbraw/zinc/73/41/40/569734140.db2.gz	PXUGWAPUWKNQHT-QGZVFWFLSA-N	-1	1	451.434	4.860	50	10	biogenic	JJCAMM
O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115907	569734915	/nfs/dbraw/zinc/73/49/15/569734915.db2.gz	MAUAIVCXWVZTEQ-KRWDZBQOSA-N	-1	1	454.434	4.740	50	10	biogenic	JJCAMM
O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096117528	569735836	/nfs/dbraw/zinc/73/58/36/569735836.db2.gz	NSNZLNMTBKUXCX-OAHLLOKOSA-N	-1	1	466.392	4.914	50	10		JJCAMM
COc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc(Cl)c4)c3=O)cc2)cc1	ZINC000100031442	569751583	/nfs/dbraw/zinc/75/15/83/569751583.db2.gz	YGXDTZBAWIOOJN-HZHRSRAPSA-N	-1	1	496.976	4.868	50	10		JJCAMM
CCOc1ccc(-n2c(C)cc(C(=O)CSc3nc([O-])cc(=O)n3C3CCCC3)c2C)cc1	ZINC000102689815	569815883	/nfs/dbraw/zinc/81/58/83/569815883.db2.gz	GUQVZDYRAFQEEH-UHFFFAOYSA-N	-1	1	467.591	4.845	50	10		JJCAMM
COc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)cc2)cc1	ZINC000103883822	569838740	/nfs/dbraw/zinc/83/87/40/569838740.db2.gz	NXCLLMMVOBXIRV-JLPGSUDCSA-N	-1	1	490.585	4.831	50	10		JJCAMM
COc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2ccc(Cl)cc2)cc1	ZINC000001278455	194081308	/nfs/dbraw/zinc/08/13/08/194081308.db2.gz	BHHXLUREKQZIRH-UHFFFAOYSA-N	-1	1	467.934	4.983	50	10		JJCAMM
COc1ccc2cc(C(=O)Oc3ccccc3C=C3SC(=O)[N-]C3=S)sc(=O)c2c1OC	ZINC000002659132	525623315	/nfs/dbraw/zinc/62/33/15/525623315.db2.gz	RRDZSGXIJHWSGI-DHDCSXOGSA-N	-1	1	485.564	4.623	50	10		JJCAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1F	ZINC000096477256	535659625	/nfs/dbraw/zinc/65/96/25/535659625.db2.gz	CYBKLMMDRSSTKE-ZSOIEALJSA-N	-1	1	493.354	4.663	50	10		JJCAMM
Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1	ZINC000008739359	554641175	/nfs/dbraw/zinc/64/11/75/554641175.db2.gz	MQPXUZPVJDSDEO-GZTJUZNOSA-N	-1	1	466.902	4.849	50	10		JJCAMM
O=C1[N-]C(=S)N(CCc2ccccc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12	ZINC000009233178	555005963	/nfs/dbraw/zinc/00/59/63/555005963.db2.gz	RFHRFUPWHHKDPZ-JJIBRWJFSA-N	-1	1	465.578	4.559	50	10		JJCAMM
O=C1N=C(Nc2cccc(Br)c2)SC1=Cc1ccc([O-])c(Br)c1	ZINC000009720891	555452787	/nfs/dbraw/zinc/45/27/87/555452787.db2.gz	DRMMQJVNXTVKGY-AUWJEWJLSA-N	-1	1	454.143	5.000	50	10		JJCAMM
O=C(OCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)c1cccc2c1C(=O)c1ccccc1C2=O	ZINC000009984454	555583658	/nfs/dbraw/zinc/58/36/58/555583658.db2.gz	HJZNHJROHDKOEU-UHFFFAOYSA-N	-1	1	492.512	4.784	50	10		JJCAMM
Cc1ccc([C@H](c2cc([N+](=O)[O-])ccc2[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	ZINC000012939034	556153029	/nfs/dbraw/zinc/15/30/29/556153029.db2.gz	HJWIVDGVIQXMEA-HSZRJFAPSA-N	-1	1	472.467	4.934	50	10		JJCAMM
CCc1nnc(NC(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)c(C)c4)c3=O)cc2)s1	ZINC000095471484	569723543	/nfs/dbraw/zinc/72/35/43/569723543.db2.gz	NJRPWYZTFQONSZ-MOSHPQCFSA-N	-1	1	460.563	4.688	50	10		JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1ccccc1Br)CC(=O)O2	ZINC000096115314	569734302	/nfs/dbraw/zinc/73/43/02/569734302.db2.gz	BDDZRYXCXVYRSR-CYBMUJFWSA-N	-1	1	495.281	4.780	50	10	biogenic	JJCAMM
O=C1C[C@H](c2ccc3ncccc3c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115647	569734630	/nfs/dbraw/zinc/73/46/30/569734630.db2.gz	NKCYPRNFHYRVEP-QGZVFWFLSA-N	-1	1	451.434	4.860	50	10	biogenic	JJCAMM
CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc-3c21	ZINC000096220934	569738639	/nfs/dbraw/zinc/73/86/39/569738639.db2.gz	QGENDANZXWNCFS-KRWDZBQOSA-N	-1	1	494.503	4.926	50	10	biogenic	JJCAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	ZINC000100148914	569754036	/nfs/dbraw/zinc/75/40/36/569754036.db2.gz	IECNLXRLFZOUJH-PXLXIMEGSA-N	-1	1	466.950	4.859	50	10		JJCAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(O)c(O)c1	ZINC000100913495	569775529	/nfs/dbraw/zinc/77/55/29/569775529.db2.gz	SNUXSTMSPHWCSJ-UHFFFAOYSA-N	-1	1	468.513	4.677	50	10		JJCAMM
Cc1[n-]n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1	ZINC000101122986	569783678	/nfs/dbraw/zinc/78/36/78/569783678.db2.gz	NBCNIMFWUNBYAK-PCLIKHOPSA-N	-1	1	490.629	4.520	50	10		JJCAMM
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000038166665	569799707	/nfs/dbraw/zinc/79/97/07/569799707.db2.gz	PUEKVQNHWUSTRO-WZUFQYTHSA-N	-1	1	466.233	4.513	50	10		JJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccccc1F	ZINC000001220405	194074006	/nfs/dbraw/zinc/07/40/06/194074006.db2.gz	QQRBUTQPLJPDGD-NVNXTCNLSA-N	-1	1	454.342	4.665	50	10		JJCAMM
CN1C(=O)C(=Cc2cc(Br)c(Sc3ccc(Cl)cc3)o2)C(=O)[N-]C1=S	ZINC000033286682	523675351	/nfs/dbraw/zinc/67/53/51/523675351.db2.gz	QCURAKYCVKVGAX-WDZFZDKYSA-N	-1	1	457.758	4.944	50	10		JJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000002127684	554058784	/nfs/dbraw/zinc/05/87/84/554058784.db2.gz	ZFRGXPPHYMIPQO-XDHOZWIPSA-N	-1	1	493.972	4.585	50	10		JJCAMM
CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)NC2=S)cc1	ZINC000002873462	554396877	/nfs/dbraw/zinc/39/68/77/554396877.db2.gz	GMURYYUMLUVQGT-LDADJPATSA-N	-1	1	496.928	4.528	50	10		JJCAMM
O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(c4cccc(Br)c4)C3=O)o2)cc1	ZINC000008738670	554640365	/nfs/dbraw/zinc/64/03/65/554640365.db2.gz	YFFMOYQMVIRFAU-GZTJUZNOSA-N	-1	1	497.326	4.650	50	10		JJCAMM
CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN(C)C)c(=O)c1-c1nc2ccccc2s1	ZINC000009216329	554984518	/nfs/dbraw/zinc/98/45/18/554984518.db2.gz	WAEWDYYKYOGCDS-UHFFFAOYSA-N	-1	1	452.532	4.576	50	10		JJCAMM
CC[C@H](C)N1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)[N-]C1=S	ZINC000009313327	555089067	/nfs/dbraw/zinc/08/90/67/555089067.db2.gz	VQTKYSQZNJSBED-CCNLRRDASA-N	-1	1	453.995	4.739	50	10		JJCAMM
CCOc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc([O-])c(O)c2)sc2c3CCC2)cc1	ZINC000009613227	555448484	/nfs/dbraw/zinc/44/84/84/555448484.db2.gz	RYWKNPRWPRGCFT-UHFFFAOYSA-N	-1	1	494.594	4.721	50	10		JJCAMM
COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)NC2=S)cc1	ZINC000020025629	555603469	/nfs/dbraw/zinc/60/34/69/555603469.db2.gz	SIEJUTUWEKUJGP-BOPFTXTBSA-N	-1	1	482.901	4.978	50	10		JJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccccc1C	ZINC000013941868	555652648	/nfs/dbraw/zinc/65/26/48/555652648.db2.gz	ZCLHILBDOCNFIU-SXGWCWSVSA-N	-1	1	450.379	4.834	50	10		JJCAMM
Cc1cc(CCNC(=O)CCn2c(=S)[n-]nc2-c2cccs2)c(C)n1-c1ccccc1	ZINC000012557476	556045376	/nfs/dbraw/zinc/04/53/76/556045376.db2.gz	OIUNTXWUAGERMM-UHFFFAOYSA-N	-1	1	451.621	4.826	50	10		JJCAMM
CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096221159	569738658	/nfs/dbraw/zinc/73/86/58/569738658.db2.gz	PANGMBJSCNNIEI-OAHLLOKOSA-N	-1	1	490.464	4.511	50	10	biogenic	JJCAMM
CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000102748731	569820547	/nfs/dbraw/zinc/82/05/47/569820547.db2.gz	SRPBONRGTZUWMR-TWJOJJKGSA-N	-1	1	455.558	4.892	50	10		JJCAMM
CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)ccc1O	ZINC000001252198	194080161	/nfs/dbraw/zinc/08/01/61/194080161.db2.gz	BIICJVJGJUFPCW-PXNMLYILSA-N	-1	1	469.371	4.644	50	10		JJCAMM
O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc32)C(=O)N1	ZINC000001215443	194072726	/nfs/dbraw/zinc/07/27/26/194072726.db2.gz	XSXYJICKHCQZIU-UHFFFAOYSA-N	-1	1	451.276	4.771	50	10		JJCAMM
O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc32)C(=O)N1	ZINC000001215443	194072730	/nfs/dbraw/zinc/07/27/30/194072730.db2.gz	XSXYJICKHCQZIU-UHFFFAOYSA-N	-1	1	451.276	4.771	50	10		JJCAMM
CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1[O-]	ZINC000004531412	194391756	/nfs/dbraw/zinc/39/17/56/194391756.db2.gz	IDOCQZWNPSZARR-UHFFFAOYSA-N	-1	1	457.452	4.994	50	10		JJCAMM
O=C1C(=Cc2ccc([O-])c(Br)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1	ZINC000009891791	195015119	/nfs/dbraw/zinc/01/51/19/195015119.db2.gz	HMXQWIQIORGQHA-UHFFFAOYSA-N	-1	1	463.287	4.738	50	10		JJCAMM
CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc21	ZINC000006142773	518239454	/nfs/dbraw/zinc/23/94/54/518239454.db2.gz	INRXSHVLZHUNLX-UHFFFAOYSA-N	-1	1	459.479	4.520	50	10		JJCAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	ZINC000008659800	520892617	/nfs/dbraw/zinc/89/26/17/520892617.db2.gz	REOYEQVTPPESDE-JLPGSUDCSA-N	-1	1	460.559	4.823	50	10		JJCAMM
COc1ccc(NS(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)cc1	ZINC000014920977	524690979	/nfs/dbraw/zinc/69/09/79/524690979.db2.gz	WDGJVJHAUQOEEB-HAHDFKILSA-N	-1	1	496.976	4.868	50	10		JJCAMM
O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000001186598	527057034	/nfs/dbraw/zinc/05/70/34/527057034.db2.gz	CTRUDERMAQFRDL-XBXARRHUSA-N	-1	1	462.141	4.837	50	10		JJCAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1NNC(=S)Nc1ccc(F)cc1	ZINC000016218947	527340289	/nfs/dbraw/zinc/34/02/89/527340289.db2.gz	SRFIKCKBHVBYJO-UHFFFAOYSA-N	-1	1	495.945	4.502	50	10		JJCAMM
COc1cc2c3c(c1)-c1c(=S)ssc1C(C)(C)N3C(=O)C2=C1SC(=S)[N-]C1=O	ZINC000002419209	554197138	/nfs/dbraw/zinc/19/71/38/554197138.db2.gz	QARDGBCMNCSMGF-XFXZXTDPSA-N	-1	1	464.640	4.669	50	10		JJCAMM
CCCCc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1	ZINC000009295819	555072113	/nfs/dbraw/zinc/07/21/13/555072113.db2.gz	RZOULBXFMNCMDN-QNGOZBTKSA-N	-1	1	474.538	4.819	50	10		JJCAMM
CC[C@@H](C)N1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)[N-]C1=S	ZINC000009313326	555089088	/nfs/dbraw/zinc/08/90/88/555089088.db2.gz	VQTKYSQZNJSBED-JPVKTXQWSA-N	-1	1	453.995	4.739	50	10		JJCAMM
Cc1ccccc1OCCOc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O	ZINC000013899541	555645790	/nfs/dbraw/zinc/64/57/90/555645790.db2.gz	QFDFUPXWUXPDJO-BOPFTXTBSA-N	-1	1	450.379	4.704	50	10		JJCAMM
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(C(=O)N2CCCCC2)cc1	ZINC000015219945	555885206	/nfs/dbraw/zinc/88/52/06/555885206.db2.gz	WGVQNKUHRMAXAZ-QNGOZBTKSA-N	-1	1	467.367	4.794	50	10		JJCAMM
O=C([O-])c1cccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc5ccccc5c4)C3=O)o2)c1	ZINC000012360502	555957502	/nfs/dbraw/zinc/95/75/02/555957502.db2.gz	VWDIIIMGFDBBMR-KGENOOAVSA-N	-1	1	468.490	4.629	50	10		JJCAMM
O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Br)c4)C3=O)o2)ccc1Cl	ZINC000012428630	555979868	/nfs/dbraw/zinc/97/98/68/555979868.db2.gz	MNEKPNYNUBVLFI-YBEGLDIGSA-N	-1	1	487.693	4.522	50	10		JJCAMM
O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2ccc(O)c(Cl)c2)CC(=O)O1	ZINC000096115030	569734027	/nfs/dbraw/zinc/73/40/27/569734027.db2.gz	LZPZNFZWCPSHGY-ZDUSSCGKSA-N	-1	1	450.830	4.671	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1ccc3ncccc3c1)CC(=O)O2	ZINC000096116176	569735068	/nfs/dbraw/zinc/73/50/68/569735068.db2.gz	IWUKCGVQEQINAQ-INIZCTEOSA-N	-1	1	467.433	4.566	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1ccc3ncccc3c1)CC(=O)O2	ZINC000096116177	569735085	/nfs/dbraw/zinc/73/50/85/569735085.db2.gz	IWUKCGVQEQINAQ-MRXNPFEDSA-N	-1	1	467.433	4.566	50	10	biogenic	JJCAMM
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)o1	ZINC000001131064	194039103	/nfs/dbraw/zinc/03/91/03/194039103.db2.gz	CHONILMKDCDFRI-GZTJUZNOSA-N	-1	1	480.929	4.746	50	10		JJCAMM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NCc3cc(Cl)cc(Cl)c3O)cc2)n1	ZINC000009934534	195027321	/nfs/dbraw/zinc/02/73/21/195027321.db2.gz	YJGWBNJIXDABTG-UHFFFAOYSA-N	-1	1	453.351	4.519	50	10		JJCAMM
Cc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)cc1	ZINC000033349826	525415191	/nfs/dbraw/zinc/41/51/91/525415191.db2.gz	QFZJLYHCCNZBSA-BWAHOGKJSA-N	-1	1	451.526	4.880	50	10		JJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000002142082	554064494	/nfs/dbraw/zinc/06/44/94/554064494.db2.gz	APPZCNUWDLUGJZ-YBFXNURJSA-N	-1	1	493.972	4.585	50	10		JJCAMM
Cc1ccc(N2C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)NC2=S)cc1	ZINC000008739940	554641733	/nfs/dbraw/zinc/64/17/33/554641733.db2.gz	GDLZAHPOARCLIC-HYARGMPZSA-N	-1	1	472.522	4.515	50	10		JJCAMM
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)C(=O)NC2=S)cc1	ZINC000008744447	554647799	/nfs/dbraw/zinc/64/77/99/554647799.db2.gz	WOAMSQSMAVGJQT-HYARGMPZSA-N	-1	1	473.554	4.597	50	10		JJCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCCOc1ccc(C2CCCCC2)cc1	ZINC000008860834	554757337	/nfs/dbraw/zinc/75/73/37/554757337.db2.gz	ASOWLZZEZKALJC-UHFFFAOYSA-N	-1	1	485.005	4.760	50	10		JJCAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(-c3c(O)ccc4ccccc43)c2)cc1[N+](=O)[O-]	ZINC000008974218	554845813	/nfs/dbraw/zinc/84/58/13/554845813.db2.gz	ASQVCECTGXXFDB-UHFFFAOYSA-N	-1	1	450.472	4.935	50	10		JJCAMM
O=C([O-])c1cc(-c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)o2)ccc1Cl	ZINC000009041820	554869032	/nfs/dbraw/zinc/86/90/32/554869032.db2.gz	GVYUQUMLKUTSBQ-WJDWOHSUSA-N	-1	1	452.875	4.541	50	10		JJCAMM
CCc1cc2c(=O)c(Oc3ccc(I)cc3)c(C)oc2c(CN(C)C)c1[O-]	ZINC000012559408	556049960	/nfs/dbraw/zinc/04/99/60/556049960.db2.gz	BXYWMWNTSWICOL-UHFFFAOYSA-N	-1	1	479.314	4.828	50	10		JJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccc(C)cc1	ZINC000015932134	556070973	/nfs/dbraw/zinc/07/09/73/556070973.db2.gz	VXKHGPHAXCREQG-SXGWCWSVSA-N	-1	1	450.379	4.834	50	10		JJCAMM
CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000018179903	556299027	/nfs/dbraw/zinc/29/90/27/556299027.db2.gz	SRPBONRGTZUWMR-CYXNTTPDSA-N	-1	1	455.558	4.892	50	10		JJCAMM
O=C([O-])c1cccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000034388635	569640087	/nfs/dbraw/zinc/64/00/87/569640087.db2.gz	CSSAYQKDDVFGIT-PDGQHHTCSA-N	-1	1	451.891	4.501	50	10		JJCAMM
O=C([O-])c1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1	ZINC000085875392	569715739	/nfs/dbraw/zinc/71/57/39/569715739.db2.gz	HDAWWMKRVPCXPU-UHFFFAOYSA-N	-1	1	459.458	4.906	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1ccc(F)cc1Cl)CC(=O)O2	ZINC000096220994	569738616	/nfs/dbraw/zinc/73/86/16/569738616.db2.gz	GRHYIKSMLZFBBL-GFCCVEGCSA-N	-1	1	484.819	4.516	50	10	biogenic	JJCAMM
CC(C)Oc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096222039	569739230	/nfs/dbraw/zinc/73/92/30/569739230.db2.gz	ZMMYRUOHCMTUBJ-MRXNPFEDSA-N	-1	1	490.464	4.511	50	10	biogenic	JJCAMM
CSc1nnc(-c2ccccc2NC=C2C(C)=NN(c3ccc4ccccc4c3)C2=O)c(=O)[n-]1	ZINC000103711961	569837220	/nfs/dbraw/zinc/83/72/20/569837220.db2.gz	OZFBMXRUMUTYOE-XSFVSMFZSA-N	-1	1	468.542	4.838	50	10		JJCAMM
Cc1cc(C(=O)[C@@H](C)OC(=O)c2c(C)nc(C(C)C)[n-]c2=O)c(C)n1-c1ccc(OC(F)F)cc1	ZINC000012645792	195074303	/nfs/dbraw/zinc/07/43/03/195074303.db2.gz	GAVPBEXLVQXMQQ-MRXNPFEDSA-N	-1	1	487.503	4.639	50	10		JJCAMM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	ZINC000016694231	520894967	/nfs/dbraw/zinc/89/49/67/520894967.db2.gz	UGXKCELMPUTHPF-KQWNVCNZSA-N	-1	1	480.977	4.537	50	10		JJCAMM
CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000096297467	535688477	/nfs/dbraw/zinc/68/84/77/535688477.db2.gz	SRPBONRGTZUWMR-NXCFDTQHSA-N	-1	1	455.558	4.892	50	10		JJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCc1ccccc1	ZINC000002084048	554029810	/nfs/dbraw/zinc/02/98/10/554029810.db2.gz	WRVZGEBTXXDIPQ-YBEGLDIGSA-N	-1	1	497.379	4.758	50	10		JJCAMM
Cc1cccc(C)c1OCCn1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000009246619	555022578	/nfs/dbraw/zinc/02/25/78/555022578.db2.gz	LKTKLWKXINNAJM-JJIBRWJFSA-N	-1	1	451.526	4.799	50	10		JJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000009264465	555039581	/nfs/dbraw/zinc/03/95/81/555039581.db2.gz	ZSZKMFOQMZPJMR-FYJGNVAPSA-N	-1	1	487.581	4.549	50	10		JJCAMM
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000009311525	555088022	/nfs/dbraw/zinc/08/80/22/555088022.db2.gz	APPZCNUWDLUGJZ-ODLFYWEKSA-N	-1	1	493.972	4.585	50	10		JJCAMM
COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)c1	ZINC000013712842	555590627	/nfs/dbraw/zinc/59/06/27/555590627.db2.gz	WHFLVMOPEGCKJH-PXNMLYILSA-N	-1	1	469.371	4.557	50	10		JJCAMM
O=C([O-])c1cccc(COc2ccc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)cc2)c1	ZINC000013801307	555621910	/nfs/dbraw/zinc/62/19/10/555621910.db2.gz	HJEZKAMTVRSKSQ-STZFKDTASA-N	-1	1	458.495	4.635	50	10		JJCAMM
Cc1sc2nc(SCC(=O)c3ccc([O-])c(O)c3)n(-c3ccc(F)cc3)c(=O)c2c1C	ZINC000010138662	555636183	/nfs/dbraw/zinc/63/61/83/555636183.db2.gz	XIVYKZCFZVKWJX-UHFFFAOYSA-N	-1	1	456.520	4.589	50	10		JJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccc(F)cc1	ZINC000013943623	555654712	/nfs/dbraw/zinc/65/47/12/555654712.db2.gz	UULLTLWRQULLIC-OVCLIPMQSA-N	-1	1	454.342	4.665	50	10		JJCAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	ZINC000016671746	556150054	/nfs/dbraw/zinc/15/00/54/556150054.db2.gz	IECNLXRLFZOUJH-JCMHNJIXSA-N	-1	1	466.950	4.859	50	10		JJCAMM
CCc1cccc2c(C=C3C(=O)[N-]C(=S)N(CC)C3=O)cn(CCOc3ccccc3Cl)c21	ZINC000017146097	556226005	/nfs/dbraw/zinc/22/60/05/556226005.db2.gz	LAFNAZNUEOPMDS-RGEXLXHISA-N	-1	1	482.005	4.583	50	10		JJCAMM
CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096114631	569733598	/nfs/dbraw/zinc/73/35/98/569733598.db2.gz	HRQRAFCZQVOBCG-MRXNPFEDSA-N	-1	1	474.465	4.805	50	10	biogenic	JJCAMM
O=C1C[C@@H](c2ccc3ncccc3c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115646	569734690	/nfs/dbraw/zinc/73/46/90/569734690.db2.gz	NKCYPRNFHYRVEP-KRWDZBQOSA-N	-1	1	451.434	4.860	50	10	biogenic	JJCAMM
O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115908	569734826	/nfs/dbraw/zinc/73/48/26/569734826.db2.gz	MAUAIVCXWVZTEQ-QGZVFWFLSA-N	-1	1	454.434	4.740	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1ccc(F)cc1Cl)CC(=O)O2	ZINC000096220993	569738677	/nfs/dbraw/zinc/73/86/77/569738677.db2.gz	GRHYIKSMLZFBBL-LBPRGKRZSA-N	-1	1	484.819	4.516	50	10	biogenic	JJCAMM
COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c([O-])c(O)c(=O)c2c(O)cc(-c3ccccc3)oc1-2	ZINC000096222484	569739631	/nfs/dbraw/zinc/73/96/31/569739631.db2.gz	FSUBBWCUFHNODK-INIZCTEOSA-N	-1	1	498.434	4.873	50	10	biogenic	JJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1cccc3cccnc31)CC(=O)O2	ZINC000096222452	569739640	/nfs/dbraw/zinc/73/96/40/569739640.db2.gz	DKYHDVPTDHJQSM-INIZCTEOSA-N	-1	1	467.433	4.566	50	10	biogenic	JJCAMM
CSc1nnc(-c2ccccc2NC=C2C(C)=NN(c3ccc4ccccc4c3)C2=O)c(=O)[n-]1	ZINC000101013432	569779201	/nfs/dbraw/zinc/77/92/01/569779201.db2.gz	OZFBMXRUMUTYOE-ZHZULCJRSA-N	-1	1	468.542	4.838	50	10		JJCAMM