smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl	ZINC000000671154	551519290	/nfs/dbraw/zinc/51/92/90/551519290.db2.gz	JKZXJMIGHITRLL-UHFFFAOYSA-N	-1	1	530.227	4.648	50	10		KJCAMM
COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])ccc4C)c3C)C(=O)NC2=S)c(OC)c1	ZINC000000681564	551524258	/nfs/dbraw/zinc/52/42/58/551524258.db2.gz	BCSJZFNDSFEOQR-JAIQZWGSSA-N	-1	1	519.579	4.790	50	10		KJCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(OCc2ccccc2F)c(Br)c1	ZINC000000707625	551531832	/nfs/dbraw/zinc/53/18/32/551531832.db2.gz	ITGRTTNFCUCIPN-UHFFFAOYSA-N	-1	1	514.170	4.684	50	10		KJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cc(Br)c(OCc2ccccc2F)c(Br)c1	ZINC000000707625	551531831	/nfs/dbraw/zinc/53/18/31/551531831.db2.gz	ITGRTTNFCUCIPN-UHFFFAOYSA-N	-1	1	514.170	4.684	50	10		KJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1	ZINC000000707625	551531828	/nfs/dbraw/zinc/53/18/28/551531828.db2.gz	ITGRTTNFCUCIPN-UHFFFAOYSA-N	-1	1	514.170	4.684	50	10		KJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000002156497	551779741	/nfs/dbraw/zinc/77/97/41/551779741.db2.gz	JAKCVDMHCQRPOK-RGVLZGJSSA-N	-1	1	507.999	4.894	50	10		KJCAMM
CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=S)N(Cc4ccco4)C3=O)c1C)CCCC2	ZINC000002178555	551784520	/nfs/dbraw/zinc/78/45/20/551784520.db2.gz	ZLVMLYPLHSNPKH-DEDYPNTBSA-N	-1	1	537.663	4.631	50	10		KJCAMM
CC(C)(C)c1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1	ZINC000002258557	551803620	/nfs/dbraw/zinc/80/36/20/551803620.db2.gz	OXNVTIQSCNSKBZ-OVCLIPMQSA-N	-1	1	507.395	4.586	50	10		KJCAMM
CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C(=O)NC2=S)cc1	ZINC000002730170	552168162	/nfs/dbraw/zinc/16/81/62/552168162.db2.gz	TZANZGBCGDHSJH-CIAFOILYSA-N	-1	1	507.999	4.839	50	10		KJCAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(Br)c(Br)c1OCc1ccccc1	ZINC000002741671	552172023	/nfs/dbraw/zinc/17/20/23/552172023.db2.gz	FHVZEUBTYISHGF-UHFFFAOYSA-N	-1	1	526.206	4.554	50	10		KJCAMM
COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(Br)c(Br)c1OCc1ccccc1	ZINC000002741671	552172022	/nfs/dbraw/zinc/17/20/22/552172022.db2.gz	FHVZEUBTYISHGF-UHFFFAOYSA-N	-1	1	526.206	4.554	50	10		KJCAMM
COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(Br)c(Br)c1OCc1ccccc1	ZINC000002741671	552172019	/nfs/dbraw/zinc/17/20/19/552172019.db2.gz	FHVZEUBTYISHGF-UHFFFAOYSA-N	-1	1	526.206	4.554	50	10		KJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1cccc(OC)c1	ZINC000002961085	552233784	/nfs/dbraw/zinc/23/37/84/552233784.db2.gz	XSJNBMFGATYJIS-WOJGMQOQSA-N	-1	1	510.431	4.803	50	10		KJCAMM
CCOC(CCn1c(=O)c2sc3ccccc3c2nc1SCC(=O)c1ccc([O-])c(O)c1)OCC	ZINC000002962203	552234288	/nfs/dbraw/zinc/23/42/88/552234288.db2.gz	LTJMCOHGZURVDJ-UHFFFAOYSA-N	-1	1	514.625	4.787	50	10		KJCAMM
O=C(CSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1)c1ccc([O-])c(O)c1	ZINC000002974103	552246184	/nfs/dbraw/zinc/24/61/84/552246184.db2.gz	NBUCSBSRXADORA-UHFFFAOYSA-N	-1	1	501.608	4.821	50	10		KJCAMM
O=S(=O)([N-]c1ccc(O)cc1)c1ccc2oc3ccc(S(=O)(=O)Nc4ccc(O)cc4)cc3c2c1	ZINC000003640357	552399920	/nfs/dbraw/zinc/39/99/20/552399920.db2.gz	RJYXHZKHSGGGQN-UHFFFAOYSA-N	-1	1	510.549	4.599	50	10		KJCAMM
CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3C)c2=O)cc1	ZINC000005946962	552515545	/nfs/dbraw/zinc/51/55/45/552515545.db2.gz	BOXLCDCQJQRJLY-ZHZULCJRSA-N	-1	1	505.438	4.507	50	10		KJCAMM
CC(=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000006088396	552530078	/nfs/dbraw/zinc/53/00/78/552530078.db2.gz	BXLUWNRROLJFHD-XMHGGMMESA-N	-1	1	573.582	4.847	50	10		KJCAMM
Cc1oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc2c1C(=O)OC(C)C	ZINC000006142767	552544186	/nfs/dbraw/zinc/54/41/86/552544186.db2.gz	XOHRILAUSDBTJH-UHFFFAOYSA-N	-1	1	503.532	4.883	50	10		KJCAMM
CCOC(=O)[C@H](C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1[N-]S(=O)(=O)c1ccccc1	ZINC000006250885	552575488	/nfs/dbraw/zinc/57/54/88/552575488.db2.gz	GRBLAFMRDKOAHM-AREMUKBSSA-N	-1	1	566.657	4.677	50	10		KJCAMM
CCOC(=O)[C@@H](C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1[N-]S(=O)(=O)c1ccccc1	ZINC000006250886	552575563	/nfs/dbraw/zinc/57/55/63/552575563.db2.gz	GRBLAFMRDKOAHM-SANMLTNESA-N	-1	1	566.657	4.677	50	10		KJCAMM
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O	ZINC000008871930	553171861	/nfs/dbraw/zinc/17/18/61/553171861.db2.gz	SSUBUAOYOYHRIH-INIZCTEOSA-N	-1	1	514.305	4.666	50	10		KJCAMM
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O	ZINC000008871931	553171838	/nfs/dbraw/zinc/17/18/38/553171838.db2.gz	SSUBUAOYOYHRIH-MRXNPFEDSA-N	-1	1	514.305	4.666	50	10		KJCAMM
COc1ccc(-c2coc3c(CN4CCCCC4)c([O-])c(C[NH+]4CCCCC4)c([O-])c3c2=O)cc1OC	ZINC000009033983	553201885	/nfs/dbraw/zinc/20/18/85/553201885.db2.gz	XPNOMIDEYVNXJH-UHFFFAOYSA-N	-1	1	508.615	4.860	50	10	biogenic	KJCAMM
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1	ZINC000009264720	553229516	/nfs/dbraw/zinc/22/95/16/553229516.db2.gz	GRULHIJSYZFBDK-HAHDFKILSA-N	-1	1	501.608	4.921	50	10		KJCAMM
CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)C(=O)NC2=S)cc1	ZINC000009295818	553235661	/nfs/dbraw/zinc/23/56/61/553235661.db2.gz	JUXOEWUQPKOOTE-JLPGSUDCSA-N	-1	1	501.608	4.966	50	10		KJCAMM
CCCCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)C(=O)NC2=S)cc1	ZINC000009311130	553239330	/nfs/dbraw/zinc/23/93/30/553239330.db2.gz	NJWOLONOGCZQOL-JLPGSUDCSA-N	-1	1	501.608	4.966	50	10		KJCAMM
CC(C)(C)c1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1	ZINC000009311142	553239309	/nfs/dbraw/zinc/23/93/09/553239309.db2.gz	OXNVTIQSCNSKBZ-NVNXTCNLSA-N	-1	1	507.395	4.586	50	10		KJCAMM
Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)NC1=S	ZINC000009311380	553239435	/nfs/dbraw/zinc/23/94/35/553239435.db2.gz	YHGHITWCAIJHOP-BOPFTXTBSA-N	-1	1	511.353	4.547	50	10		KJCAMM
Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2	ZINC000009311448	553239506	/nfs/dbraw/zinc/23/95/06/553239506.db2.gz	DGOMKBIEVDETGD-UHFFFAOYSA-N	-1	1	518.664	4.509	50	10		KJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000012363199	553359454	/nfs/dbraw/zinc/35/94/54/553359454.db2.gz	WVQQOQWXDVGXPQ-VCHYOVAHSA-N	-1	1	511.962	4.725	50	10		KJCAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000012466843	553367505	/nfs/dbraw/zinc/36/75/05/553367505.db2.gz	JQSCAQKLWAYXRY-XDHOZWIPSA-N	-1	1	507.999	4.894	50	10		KJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccc(OC)cc1	ZINC000013894867	553494501	/nfs/dbraw/zinc/49/45/01/553494501.db2.gz	JQMUGECUYOMSQP-LDADJPATSA-N	-1	1	510.431	4.803	50	10		KJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1cccc(OC)c1	ZINC000013941831	553496617	/nfs/dbraw/zinc/49/66/17/553496617.db2.gz	XSJNBMFGATYJIS-WQRHYEAKSA-N	-1	1	510.431	4.803	50	10		KJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br	ZINC000015012112	553525643	/nfs/dbraw/zinc/52/56/43/553525643.db2.gz	BVRGBZNJJWHXHH-GIJQJNRQSA-N	-1	1	507.431	4.581	50	10		KJCAMM
COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000015012461	553525539	/nfs/dbraw/zinc/52/55/39/553525539.db2.gz	WABFLERBAUGCMM-MOSHPQCFSA-N	-1	1	502.548	4.952	50	10		KJCAMM
COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000015767604	553536081	/nfs/dbraw/zinc/53/60/81/553536081.db2.gz	SVMVUBXRVDWDAD-PDGQHHTCSA-N	-1	1	506.511	4.783	50	10		KJCAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	ZINC000016671884	553571411	/nfs/dbraw/zinc/57/14/11/553571411.db2.gz	RMVSCFATWNZHJF-JCMHNJIXSA-N	-1	1	511.401	4.968	50	10		KJCAMM
Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)NC1=S	ZINC000022135435	553727096	/nfs/dbraw/zinc/72/70/96/553727096.db2.gz	YHGHITWCAIJHOP-GZTJUZNOSA-N	-1	1	511.353	4.547	50	10		KJCAMM
COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000032666732	553872809	/nfs/dbraw/zinc/87/28/09/553872809.db2.gz	WABFLERBAUGCMM-DEDYPNTBSA-N	-1	1	502.548	4.952	50	10		KJCAMM
CS(=O)(=O)c1ccc2c(c1)CCCN2Cc1c([O-])c(C(=O)NCc2ccccc2)cc2ccccc21	ZINC000095464597	553701096	/nfs/dbraw/zinc/70/10/96/553701096.db2.gz	MBEKJPORTQEUKF-UHFFFAOYSA-N	-1	1	500.620	4.832	50	10		KJCAMM
CS(=O)(=O)c1cccc2c1CCCN2Cc1c([O-])c(C(=O)NCc2ccccc2)cc2ccccc21	ZINC000095464598	553701021	/nfs/dbraw/zinc/70/10/21/553701021.db2.gz	MZXHHUFXTBGGFF-UHFFFAOYSA-N	-1	1	500.620	4.832	50	10		KJCAMM
CS(=O)(=O)c1ccc2c(c1)N(Cc1c([O-])c(C(=O)NCc3ccccc3)cc3ccccc31)CCC2	ZINC000095464599	553701072	/nfs/dbraw/zinc/70/10/72/553701072.db2.gz	ZDNFQBGAEDAODL-UHFFFAOYSA-N	-1	1	500.620	4.832	50	10		KJCAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C	ZINC000096115630	553726104	/nfs/dbraw/zinc/72/61/04/553726104.db2.gz	MMYJHSPZFBTPBY-INIZCTEOSA-N	-1	1	504.491	4.814	50	10	biogenic	KJCAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C	ZINC000096115631	553726145	/nfs/dbraw/zinc/72/61/45/553726145.db2.gz	MMYJHSPZFBTPBY-MRXNPFEDSA-N	-1	1	504.491	4.814	50	10	biogenic	KJCAMM
CC(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096221089	553730217	/nfs/dbraw/zinc/73/02/17/553730217.db2.gz	DUSHXYURWVNOCN-INIZCTEOSA-N	-1	1	504.491	4.758	50	10	biogenic	KJCAMM
CC(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096221090	553730146	/nfs/dbraw/zinc/73/01/46/553730146.db2.gz	DUSHXYURWVNOCN-MRXNPFEDSA-N	-1	1	504.491	4.758	50	10	biogenic	KJCAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C	ZINC000096221192	553730275	/nfs/dbraw/zinc/73/02/75/553730275.db2.gz	CEFWJLBLFSMBFJ-HNNXBMFYSA-N	-1	1	520.490	4.519	50	10	biogenic	KJCAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C	ZINC000096221193	553730158	/nfs/dbraw/zinc/73/01/58/553730158.db2.gz	CEFWJLBLFSMBFJ-OAHLLOKOSA-N	-1	1	520.490	4.519	50	10	biogenic	KJCAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c2ccccc12	ZINC000096222646	553731301	/nfs/dbraw/zinc/73/13/01/553731301.db2.gz	LBAYMXAISOEZSX-KRWDZBQOSA-N	-1	1	512.470	4.885	50	10	biogenic	KJCAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c2ccccc12	ZINC000096222647	553731319	/nfs/dbraw/zinc/73/13/19/553731319.db2.gz	LBAYMXAISOEZSX-QGZVFWFLSA-N	-1	1	512.470	4.885	50	10	biogenic	KJCAMM
CC(C)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1	ZINC000096222750	553731297	/nfs/dbraw/zinc/73/12/97/553731297.db2.gz	GJEOLGIMMHGIHM-KRWDZBQOSA-N	-1	1	504.491	4.758	50	10	biogenic	KJCAMM
CC(C)COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1	ZINC000096222752	553731273	/nfs/dbraw/zinc/73/12/73/553731273.db2.gz	GJEOLGIMMHGIHM-QGZVFWFLSA-N	-1	1	504.491	4.758	50	10	biogenic	KJCAMM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(O)c(I)c3)C2=O)cc1	ZINC000097957708	553847648	/nfs/dbraw/zinc/84/76/48/553847648.db2.gz	WUOCKIPBLXCWCW-NTUHNPAUSA-N	-1	1	604.138	4.507	50	10		KJCAMM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cc(I)c(O)c(I)c1	ZINC000097960590	553872600	/nfs/dbraw/zinc/87/26/00/553872600.db2.gz	XFDLODIXHDSPMN-WZUFQYTHSA-N	-1	1	638.981	4.871	50	10		KJCAMM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(O)c(I)c3)C2=O)cc1	ZINC000097960595	553873061	/nfs/dbraw/zinc/87/30/61/553873061.db2.gz	WSTPZUJMIGJLDS-QPEQYQDCSA-N	-1	1	588.139	4.671	50	10		KJCAMM
O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(I)c(O)c(I)c1	ZINC000097960611	553873014	/nfs/dbraw/zinc/87/30/14/553873014.db2.gz	HEDYSQFXIPUIKB-WCIBSUBMSA-N	-1	1	638.981	4.871	50	10		KJCAMM
CCOc1ccc(N2C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C(=O)NC2=S)cc1	ZINC000097960860	553873685	/nfs/dbraw/zinc/87/36/85/553873685.db2.gz	SDZMQYJEBCOAMM-AUWJEWJLSA-N	-1	1	584.242	4.745	50	10		KJCAMM
CCc1ccc(N2C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)NC2=S)cc1	ZINC000097960862	553874075	/nfs/dbraw/zinc/87/40/75/553874075.db2.gz	UIVZZPRKSAROBZ-VGOFMYFVSA-N	-1	1	662.243	4.593	50	10		KJCAMM
O=C([O-])COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl	ZINC000097960900	553874086	/nfs/dbraw/zinc/87/40/86/553874086.db2.gz	SULOUBWFZVRCDS-XGICHPGQSA-N	-1	1	530.183	4.891	50	10		KJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O2	ZINC000097971836	553963094	/nfs/dbraw/zinc/96/30/94/553963094.db2.gz	JCDWPTAHMPUDGD-IBGZPJMESA-N	-1	1	523.497	4.992	50	10	biogenic	KJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O2	ZINC000097971837	553963081	/nfs/dbraw/zinc/96/30/81/553963081.db2.gz	JCDWPTAHMPUDGD-LJQANCHMSA-N	-1	1	523.497	4.992	50	10	biogenic	KJCAMM
COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C	ZINC000097971927	553964288	/nfs/dbraw/zinc/96/42/88/553964288.db2.gz	YRKQVTCDNXWTQI-IBGZPJMESA-N	-1	1	569.566	4.997	50	10	biogenic	KJCAMM
COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C	ZINC000097971928	553964200	/nfs/dbraw/zinc/96/42/00/553964200.db2.gz	YRKQVTCDNXWTQI-LJQANCHMSA-N	-1	1	569.566	4.997	50	10	biogenic	KJCAMM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4cccc5ccccc54)N=C3C)cc2)s1	ZINC000098087319	554176823	/nfs/dbraw/zinc/17/68/23/554176823.db2.gz	UGVTUOHVWXALPO-RCCKNPSSSA-N	-1	1	518.624	4.773	50	10		KJCAMM
CC(NCCCCCCCCCCCCNC(C)=C1SC(=S)NC1=O)=C1SC(=S)[N-]C1=O	ZINC000100095514	554216310	/nfs/dbraw/zinc/21/63/10/554216310.db2.gz	RQMOJENWGYSDDH-JRDMOELTSA-N	-1	1	514.808	4.825	50	10		KJCAMM
CC(NCCCCCCCCCCCCNC(C)=C1SC(=S)NC1=O)=C1SC(=S)[N-]C1=O	ZINC000100095516	554216223	/nfs/dbraw/zinc/21/62/23/554216223.db2.gz	RQMOJENWGYSDDH-YTEMWHBBSA-N	-1	1	514.808	4.825	50	10		KJCAMM
CC1=CC(C)(C)N2C(=O)C(=C3SC(=S)[N-]C3=O)c3cc(OC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc1c32	ZINC000100117158	554223768	/nfs/dbraw/zinc/22/37/68/554223768.db2.gz	SIDRCHRFYKSUCV-CMPZHUGLSA-N	-1	1	533.587	4.615	50	10		KJCAMM
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)NC2=S)cc1	ZINC000100137577	554226938	/nfs/dbraw/zinc/22/69/38/554226938.db2.gz	WVRMOWYCCGNBQY-UDWIEESQSA-N	-1	1	551.418	4.866	50	10		KJCAMM
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)NC2=S)cc1	ZINC000100241468	554260543	/nfs/dbraw/zinc/26/05/43/554260543.db2.gz	IEPTXARKMWNQQL-FYJGNVAPSA-N	-1	1	581.444	4.956	50	10		KJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCCOc1ccc(C)cc1	ZINC000100269627	554268606	/nfs/dbraw/zinc/26/86/06/554268606.db2.gz	JSCBYTKGQVMUNL-BOPFTXTBSA-N	-1	1	527.405	4.555	50	10		KJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCCOc1ccc(C)c(C)c1	ZINC000100269631	554268577	/nfs/dbraw/zinc/26/85/77/554268577.db2.gz	IJLWTVUEFARHGJ-WQRHYEAKSA-N	-1	1	541.432	4.863	50	10		KJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCCOc1cccc(C)c1	ZINC000100269641	554268898	/nfs/dbraw/zinc/26/88/98/554268898.db2.gz	ZQFWATHDNPLVHV-BOPFTXTBSA-N	-1	1	527.405	4.555	50	10		KJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCCOc1ccccc1C	ZINC000100269648	554268807	/nfs/dbraw/zinc/26/88/07/554268807.db2.gz	LVQVRTAWFYSNEG-BOPFTXTBSA-N	-1	1	527.405	4.555	50	10		KJCAMM
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100312600	554301559	/nfs/dbraw/zinc/30/15/59/554301559.db2.gz	WANDIGSXSAGRBJ-UDWIEESQSA-N	-1	1	567.417	4.566	50	10		KJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCCOCCOc1ccc(C)cc1	ZINC000100324205	554308118	/nfs/dbraw/zinc/30/81/18/554308118.db2.gz	KKGINSCYOHDGGE-CPNJWEJPSA-N	-1	1	571.458	4.571	50	10		KJCAMM
COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)NC2=S)cc1	ZINC000100345562	554329862	/nfs/dbraw/zinc/32/98/62/554329862.db2.gz	QBIILGHKBPEKHC-UDWIEESQSA-N	-1	1	567.417	4.566	50	10		KJCAMM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1Cl	ZINC000100441707	554393702	/nfs/dbraw/zinc/39/37/02/554393702.db2.gz	YAMRNIPNQLBZFA-MHWRWJLKSA-N	-1	1	531.771	4.892	50	10		KJCAMM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)cc2Br)cc1	ZINC000100444598	554394004	/nfs/dbraw/zinc/39/40/04/554394004.db2.gz	PPRLJROEFKLDRZ-YBFXNURJSA-N	-1	1	555.381	4.697	50	10		KJCAMM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000100444605	554393983	/nfs/dbraw/zinc/39/39/83/554393983.db2.gz	BFSJDJHRGALBQC-XDHOZWIPSA-N	-1	1	537.391	4.558	50	10		KJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCCOc1ccccc1	ZINC000100605882	554432290	/nfs/dbraw/zinc/43/22/90/554432290.db2.gz	ZFAZUHUHHJSZGS-ATVHPVEESA-N	-1	1	527.405	4.637	50	10		KJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCCOc1ccccc1OC	ZINC000100605957	554432319	/nfs/dbraw/zinc/43/23/19/554432319.db2.gz	BFFVLWGXUSSFPE-PDGQHHTCSA-N	-1	1	557.431	4.645	50	10		KJCAMM
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000100649276	554436774	/nfs/dbraw/zinc/43/67/74/554436774.db2.gz	STHXXHHMALVKOC-RGVLZGJSSA-N	-1	1	567.417	4.566	50	10		KJCAMM
O=C1[N-]C(=S)NC(=O)C1=CNc1ccccc1Sc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23	ZINC000100927572	554524764	/nfs/dbraw/zinc/52/47/64/554524764.db2.gz	DLXLDLSEWNTQGS-UHFFFAOYSA-N	-1	1	547.621	4.570	50	10		KJCAMM
O=C1[N-]C(=O)/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1	ZINC000101090275	554581687	/nfs/dbraw/zinc/58/16/87/554581687.db2.gz	BZFJYLVJIAKHIK-UHFFFAOYSA-N	-1	1	549.002	4.847	50	10		KJCAMM
O=C1[N-]C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1	ZINC000101090275	554581685	/nfs/dbraw/zinc/58/16/85/554581685.db2.gz	BZFJYLVJIAKHIK-UHFFFAOYSA-N	-1	1	549.002	4.847	50	10		KJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCC(=O)Nc1cccc(SC)c1	ZINC000101093433	554583554	/nfs/dbraw/zinc/58/35/54/554583554.db2.gz	NTIVWXNTRMDRIB-LZYBPNLTSA-N	-1	1	525.471	4.686	50	10		KJCAMM
CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3C)c2=O)cc1	ZINC000101128394	554646723	/nfs/dbraw/zinc/64/67/23/554646723.db2.gz	BOXLCDCQJQRJLY-XSFVSMFZSA-N	-1	1	505.438	4.507	50	10		KJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000101587106	554801622	/nfs/dbraw/zinc/80/16/22/554801622.db2.gz	PDRRVGGXVULFDS-SXGWCWSVSA-N	-1	1	542.376	4.666	50	10		KJCAMM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)cc2I)cc1	ZINC000101729141	554833212	/nfs/dbraw/zinc/83/32/12/554833212.db2.gz	ABFWUOUESRVHCP-YBFXNURJSA-N	-1	1	602.381	4.539	50	10		KJCAMM
O=C(c1ccccc1)N1CCN(c2ccc(NC=C3C(=O)[N-]C(=S)N(C4CCCCC4)C3=O)cc2Cl)CC1	ZINC000102549256	554960796	/nfs/dbraw/zinc/96/07/96/554960796.db2.gz	ROQGIWXHWKFTLN-RELWKKBWSA-N	-1	1	552.100	4.586	50	10		KJCAMM
CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4[O-])[C@@H]3C2=O)cc1	ZINC000102724037	555021115	/nfs/dbraw/zinc/02/11/15/555021115.db2.gz	JOIKJQPYKCXRGS-KKUQBAQOSA-N	-1	1	517.538	4.921	50	10		KJCAMM
CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4[O-])[C@H]3C2=O)cc1	ZINC000102724042	555021048	/nfs/dbraw/zinc/02/10/48/555021048.db2.gz	JOIKJQPYKCXRGS-UODIDJSMSA-N	-1	1	517.538	4.921	50	10		KJCAMM
CN(Cc1cc(I)cc(I)c1[O-])C1(c2nnnn2-c2ccccc2)CCCCC1	ZINC000102735579	1066226868	/nfs/dbraw/zinc/22/68/68/1066226868.db2.gz	SWNOKQRSRIDTCU-UHFFFAOYSA-N	-1	1	615.257	4.869	50	10		KJCAMM
COc1ccc(N2CCN(CCCNC(=O)c3ccc(Cn4c(=O)c5cc(Br)ccc5[n-]c4=S)cc3)CC2)cc1	ZINC000102753358	555045398	/nfs/dbraw/zinc/04/53/98/555045398.db2.gz	SXSDZMFKVNRALK-UHFFFAOYSA-N	-1	1	622.589	4.821	50	10		KJCAMM
COc1ccc(N2CCN(CCCNC(=O)c3ccc4c(c3)[n-]c(=S)n(Cc3ccc(Cl)cc3)c4=O)CC2)cc1	ZINC000102753617	555045671	/nfs/dbraw/zinc/04/56/71/555045671.db2.gz	YUKZUFQYVUPZJN-UHFFFAOYSA-N	-1	1	578.138	4.711	50	10		KJCAMM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C1(c2c(C)[nH]n(-c3ccc(C)cc3)c2=O)C(=O)c2ccccc2C1=O	ZINC000102835835	555079956	/nfs/dbraw/zinc/07/99/56/555079956.db2.gz	RZEYGJCDBOYXQR-UHFFFAOYSA-N	-1	1	518.573	4.656	50	10		KJCAMM
O=C1[N-]C(=S)S/C1=C/c1cc(I)c(OCc2ccccc2)c(I)c1	ZINC000105670789	571408305	/nfs/dbraw/zinc/40/83/05/571408305.db2.gz	YIVSQQVEJBDXFW-RIYZIHGNSA-N	-1	1	579.222	4.964	50	10		KJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cccc(OCc3ccccn3)c1)CC(=O)O2	ZINC000108447732	571423915	/nfs/dbraw/zinc/42/39/15/571423915.db2.gz	KIMVYGISYFENML-IBGZPJMESA-N	-1	1	539.496	4.697	50	10	biogenic	KJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cccc(OCc3ccccn3)c1)CC(=O)O2	ZINC000108447736	571423894	/nfs/dbraw/zinc/42/38/94/571423894.db2.gz	KIMVYGISYFENML-LJQANCHMSA-N	-1	1	539.496	4.697	50	10	biogenic	KJCAMM
CCCCOc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000108447879	571423887	/nfs/dbraw/zinc/42/38/87/571423887.db2.gz	UKGCTCIUXOAIPR-INIZCTEOSA-N	-1	1	534.517	4.911	50	10	biogenic	KJCAMM
CCCCOc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000108447883	571423900	/nfs/dbraw/zinc/42/39/00/571423900.db2.gz	UKGCTCIUXOAIPR-MRXNPFEDSA-N	-1	1	534.517	4.911	50	10	biogenic	KJCAMM
CC(C)Cn1c(=O)c([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2ccccc21	ZINC000108448480	571424239	/nfs/dbraw/zinc/42/42/39/571424239.db2.gz	AKRKOIWBWHEZPX-KRWDZBQOSA-N	-1	1	555.539	4.694	50	10	biogenic	KJCAMM
CC(C)Cn1c(=O)c([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2ccccc21	ZINC000108448483	571424279	/nfs/dbraw/zinc/42/42/79/571424279.db2.gz	AKRKOIWBWHEZPX-QGZVFWFLSA-N	-1	1	555.539	4.694	50	10	biogenic	KJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cccc(OCc3cccnc3)c1)CC(=O)O2	ZINC000108449054	571424494	/nfs/dbraw/zinc/42/44/94/571424494.db2.gz	QWVCKKJTCIBROA-IBGZPJMESA-N	-1	1	539.496	4.697	50	10	biogenic	KJCAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cccc(OCc3cccnc3)c1)CC(=O)O2	ZINC000108449056	571424516	/nfs/dbraw/zinc/42/45/16/571424516.db2.gz	QWVCKKJTCIBROA-LJQANCHMSA-N	-1	1	539.496	4.697	50	10	biogenic	KJCAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCC(C)C	ZINC000108449532	571424883	/nfs/dbraw/zinc/42/48/83/571424883.db2.gz	OWILNUHFERVHRD-INIZCTEOSA-N	-1	1	534.517	4.767	50	10	biogenic	KJCAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCC(C)C	ZINC000108449535	571424906	/nfs/dbraw/zinc/42/49/06/571424906.db2.gz	OWILNUHFERVHRD-MRXNPFEDSA-N	-1	1	534.517	4.767	50	10	biogenic	KJCAMM
O=C1C[C@@H](c2ccccc2OC(F)(F)F)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000108449659	571424864	/nfs/dbraw/zinc/42/48/64/571424864.db2.gz	CSKVZCXWRZXSEF-LBPRGKRZSA-N	-1	1	516.380	4.622	50	10	biogenic	KJCAMM
O=C1C[C@H](c2ccccc2OC(F)(F)F)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000108449662	571424896	/nfs/dbraw/zinc/42/48/96/571424896.db2.gz	CSKVZCXWRZXSEF-GFCCVEGCSA-N	-1	1	516.380	4.622	50	10	biogenic	KJCAMM
COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C	ZINC000108450578	571425246	/nfs/dbraw/zinc/42/52/46/571425246.db2.gz	OXXDXLLAEJABHW-SFHVURJKSA-N	-1	1	585.565	4.703	50	10	biogenic	KJCAMM
COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C	ZINC000108450582	571425326	/nfs/dbraw/zinc/42/53/26/571425326.db2.gz	OXXDXLLAEJABHW-GOSISDBHSA-N	-1	1	585.565	4.703	50	10	biogenic	KJCAMM
O=C1[N-]C(=S)S/C1=C\c1cc(I)c(OCc2ccccc2)c(I)c1	ZINC000146469536	571456719	/nfs/dbraw/zinc/45/67/19/571456719.db2.gz	YIVSQQVEJBDXFW-ZSOIEALJSA-N	-1	1	579.222	4.964	50	10		KJCAMM
CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4[O-])[C@@H]3C2=O)cc1	ZINC000229874614	572164546	/nfs/dbraw/zinc/16/45/46/572164546.db2.gz	JOIKJQPYKCXRGS-JIMJEQGWSA-N	-1	1	517.538	4.921	50	10		KJCAMM
CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4[O-])[C@H]3C2=O)cc1	ZINC000245326357	572232534	/nfs/dbraw/zinc/23/25/34/572232534.db2.gz	JOIKJQPYKCXRGS-TWJOJJKGSA-N	-1	1	517.538	4.921	50	10		KJCAMM
Cc1ccc(CN2C(=N)N(c3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3)C(C)(C)N2O)cc1	ZINC000254486235	1067146493	/nfs/dbraw/zinc/14/64/93/1067146493.db2.gz	XROWTMALTOZUDV-UHFFFAOYSA-N	-1	1	510.576	4.962	50	10		KJCAMM
COC(=O)Cc1c(-c2ccc3c(c2)OCCO3)oc2c1c1oc(-c3ccccc3)cc([O-])c-1c(=O)c2O	ZINC000604404240	1066498238	/nfs/dbraw/zinc/49/82/38/1066498238.db2.gz	ADJYWSIZBJPWPT-UHFFFAOYSA-N	-1	1	500.459	4.771	50	10		KJCAMM
CCOc1ccc(-c2oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c3c2CC(=O)OC)cc1OC	ZINC000604406127	1066501275	/nfs/dbraw/zinc/50/12/75/1066501275.db2.gz	XAXJZDVGPSWUGY-UHFFFAOYSA-N	-1	1	548.500	4.818	50	10		KJCAMM
COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCO[C@@H](c5ccccc5)C4)c23)c(OC)c1OC	ZINC000886025691	1066513761	/nfs/dbraw/zinc/51/37/61/1066513761.db2.gz	VHISILCDWKYNJH-RUZDIDTESA-N	-1	1	503.551	4.969	50	10		KJCAMM
COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCO[C@H](c5ccccc5)C4)c23)c(OC)c1OC	ZINC000886025692	1066513706	/nfs/dbraw/zinc/51/37/06/1066513706.db2.gz	VHISILCDWKYNJH-VWLOTQADSA-N	-1	1	503.551	4.969	50	10		KJCAMM