smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2-c2ccc(C)cc2)cc1	ZINC000001273972	555688719	/nfs/dbraw/zinc/68/87/19/555688719.db2.gz	CNBOMMRBGMZJQM-UHFFFAOYSA-N	-1	1	431.517	4.937	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1cc(C)ccc1C	ZINC000002878650	555853536	/nfs/dbraw/zinc/85/35/36/555853536.db2.gz	WIJZXJPWXHAZHE-DEDYPNTBSA-N	-1	1	429.563	4.649	50	10		IJCAMM
Cc1cccc(OCCCOc2ccc(C)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1	ZINC000013895766	556329234	/nfs/dbraw/zinc/32/92/34/556329234.db2.gz	BMVACIFBXSDEEH-HKOYGPOVSA-N	-1	1	442.515	4.613	50	10		IJCAMM
O=C1[N-]C(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1	ZINC000012370130	556403713	/nfs/dbraw/zinc/40/37/13/556403713.db2.gz	BTRDSABWLMGZEK-SDQBBNPISA-N	-1	1	443.453	4.649	50	10		IJCAMM
CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(C[N@H+]2CCCC[C@H]2C)c1[O-]	ZINC000009075319	562966820	/nfs/dbraw/zinc/96/68/20/562966820.db2.gz	SPTAAUCMDXSGHU-MRXNPFEDSA-N	-1	1	435.520	4.874	50	10		IJCAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccccc1Cl	ZINC000001175134	568735682	/nfs/dbraw/zinc/73/56/82/568735682.db2.gz	KAXLMWADXSNPKV-UHFFFAOYSA-N	-1	1	435.263	4.561	50	10		IJCAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccccc1Cl	ZINC000001175134	568735685	/nfs/dbraw/zinc/73/56/85/568735685.db2.gz	KAXLMWADXSNPKV-UHFFFAOYSA-N	-1	1	435.263	4.561	50	10		IJCAMM
COc1ccc(-c2coc3c(ccc([O-])c3CN(C)Cc3ccccc3)c2=O)cc1OC	ZINC000008995932	569495713	/nfs/dbraw/zinc/49/57/13/569495713.db2.gz	XLSOLTPRXVTQSU-UHFFFAOYSA-N	-1	1	431.488	4.815	50	10	biogenic	IJCAMM
O=C([N-]N1C(=O)/C(=C/c2cccc(F)c2)SC1=S)c1ccc(Cl)cc1Cl	ZINC000013714346	556286435	/nfs/dbraw/zinc/28/64/35/556286435.db2.gz	IWDMNMCLGNRPCL-AUWJEWJLSA-N	-1	1	427.309	4.679	50	10		IJCAMM
CCOC(=O)c1c(C)oc2c1c([C@H](c1cccnc1)N1CCOCC1)c([O-])c1ccccc21	ZINC000023224621	557075055	/nfs/dbraw/zinc/07/50/55/557075055.db2.gz	QEAFXEGZLCSZLA-QHCPKHFHSA-N	-1	1	446.503	4.593	50	10		IJCAMM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccccc1I	ZINC000101141681	557262076	/nfs/dbraw/zinc/26/20/76/557262076.db2.gz	UIOBDWGEIRAPIU-GXDHUFHOSA-N	-1	1	437.668	4.663	50	10		IJCAMM
CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(CN(C)C)c1[O-]	ZINC000001244139	568774742	/nfs/dbraw/zinc/77/47/42/568774742.db2.gz	CDILAJWKTPHBAE-UHFFFAOYSA-N	-1	1	449.425	4.927	50	10		IJCAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(O)c(-c3c(O)ccc4ccccc43)c2)c1	ZINC000008765757	569474776	/nfs/dbraw/zinc/47/47/76/569474776.db2.gz	AQXLBLUOMOKDDC-UHFFFAOYSA-N	-1	1	436.445	4.627	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOc1cccc(C)c1	ZINC000008983579	569494626	/nfs/dbraw/zinc/49/46/26/569494626.db2.gz	ZMSRZQZKXJRWSK-BOPFTXTBSA-N	-1	1	435.954	4.604	50	10		IJCAMM
Cc1cccc(-c2n[n-]c(=S)n2CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)c1	ZINC000010962920	132225375	/nfs/dbraw/zinc/22/53/75/132225375.db2.gz	VTAVXOWJQYIOHZ-UHFFFAOYSA-N	-1	1	449.624	4.955	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOc1ccc(C)cc1C	ZINC000022228848	521976008	/nfs/dbraw/zinc/97/60/08/521976008.db2.gz	SQGWCUQHEXMDJU-WQRHYEAKSA-N	-1	1	449.981	4.912	50	10		IJCAMM
COc1cccc(OCCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000002882418	555856334	/nfs/dbraw/zinc/85/63/34/555856334.db2.gz	WUHBHSKCZHJIJY-WOJGMQOQSA-N	-1	1	435.954	4.685	50	10		IJCAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccccc1I	ZINC000022000483	520893657	/nfs/dbraw/zinc/89/36/57/520893657.db2.gz	MXAPXFKMUOVWDZ-WJDWOHSUSA-N	-1	1	431.277	4.627	50	10		IJCAMM
CCc1ccc(OCCCOc2c(C=C3SC(=S)[N-]C3=O)cccc2OC)cc1	ZINC000002878360	555853552	/nfs/dbraw/zinc/85/35/52/555853552.db2.gz	DWFIMFVSDWDFJS-XMHGGMMESA-N	-1	1	429.563	4.594	50	10		IJCAMM
CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1F	ZINC000016729314	556631363	/nfs/dbraw/zinc/63/13/63/556631363.db2.gz	CHLAWULNOXTTLD-WQRHYEAKSA-N	-1	1	425.510	4.566	50	10		IJCAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccccc1I	ZINC000000725414	555551412	/nfs/dbraw/zinc/55/14/12/555551412.db2.gz	RQCQOHHARICLTJ-RVDMUPIBSA-N	-1	1	431.277	4.627	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc(C(F)(F)F)c1	ZINC000003322582	555919864	/nfs/dbraw/zinc/91/98/64/555919864.db2.gz	BCQSMKCOKJDWHP-SXGWCWSVSA-N	-1	1	425.453	4.782	50	10		IJCAMM
CCn1c2ccccc2nc1NCc1cc(Br)cc(Br)c1[O-]	ZINC000009271483	569517719	/nfs/dbraw/zinc/51/77/19/569517719.db2.gz	YATAZHXLNUJLRQ-UHFFFAOYSA-N	-1	1	425.124	4.899	50	10		IJCAMM
CCN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2[O-])N3)C1	ZINC000015947237	556567944	/nfs/dbraw/zinc/56/79/44/556567944.db2.gz	FKPJKFGXSOMWEY-HNNXBMFYSA-N	-1	1	442.766	4.677	50	10		IJCAMM
CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000101099630	557255348	/nfs/dbraw/zinc/25/53/48/557255348.db2.gz	FFNZMDGAQTWRCW-GVAUOCQISA-N	-1	1	441.531	4.584	50	10		IJCAMM
CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000102740183	557380562	/nfs/dbraw/zinc/38/05/62/557380562.db2.gz	FFNZMDGAQTWRCW-UBFVSLLYSA-N	-1	1	441.531	4.584	50	10		IJCAMM
CCCCCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1	ZINC000003832805	568754618	/nfs/dbraw/zinc/75/46/18/568754618.db2.gz	ACRQVQOZHSSRMD-UHFFFAOYSA-N	-1	1	449.528	4.832	50	10		IJCAMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(C)cc1	ZINC000001283285	568776756	/nfs/dbraw/zinc/77/67/56/568776756.db2.gz	NGUGJTLHQJMJIA-HMAPJEAMSA-N	-1	1	429.545	4.641	50	10		IJCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCC[C@@H](c1ccc(Cl)cc1)C(C)C	ZINC000009053472	569498780	/nfs/dbraw/zinc/49/87/80/569498780.db2.gz	SDDDCBNWQFDHJB-QGZVFWFLSA-N	-1	1	443.927	4.655	50	10		IJCAMM
CCN(CC)c1ccc(CN(C)C(=O)CCn2c(-c3cccc(C)c3)n[n-]c2=S)cc1	ZINC000009932529	569573690	/nfs/dbraw/zinc/57/36/90/569573690.db2.gz	HGSACFYSCAAAMC-UHFFFAOYSA-N	-1	1	437.613	4.811	50	10		IJCAMM
CC[C@H](C)N1C(=O)C(=Cc2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)[N-]C1=S	ZINC000009012614	132300662	/nfs/dbraw/zinc/30/06/62/132300662.db2.gz	LYRIIAPEFWBJHG-LBSLPOPVSA-N	-1	1	433.577	4.905	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1	ZINC000015800448	521975705	/nfs/dbraw/zinc/97/57/05/521975705.db2.gz	ULLBGOIUFVBQNS-WQRHYEAKSA-N	-1	1	449.981	4.912	50	10		IJCAMM
O=S(=O)([N-]c1nccs1)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1	ZINC000000793993	555557702	/nfs/dbraw/zinc/55/77/02/555557702.db2.gz	ZERAQHWOQSYHGE-UHFFFAOYSA-N	-1	1	430.338	4.568	50	10		IJCAMM
COc1ccc(OCCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000002878605	555853625	/nfs/dbraw/zinc/85/36/25/555853625.db2.gz	RUPSYQFWRFUBPD-LDADJPATSA-N	-1	1	435.954	4.685	50	10		IJCAMM
COc1ccc(-c2cc(=O)oc3c2ccc([O-])c3CNc2ccc(OC)c(OC)c2)cc1	ZINC000008741365	556206953	/nfs/dbraw/zinc/20/69/53/556206953.db2.gz	GNUPBIPOPOHZRY-UHFFFAOYSA-N	-1	1	433.460	4.804	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1	ZINC000013893838	556328300	/nfs/dbraw/zinc/32/83/00/556328300.db2.gz	BAPVDQRSMRMYLV-WQRHYEAKSA-N	-1	1	449.981	4.912	50	10		IJCAMM
[O-]c1c([C@@H](c2cccc(Br)c2)N2CCOCC2)cc(Cl)c2cccnc12	ZINC000019898702	556941170	/nfs/dbraw/zinc/94/11/70/556941170.db2.gz	WERYKJPMSICEQW-LJQANCHMSA-N	-1	1	433.733	4.778	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccc(C)c(C)c1	ZINC000008984929	569494742	/nfs/dbraw/zinc/49/47/42/569494742.db2.gz	BUISGBIVUVZQCP-DEDYPNTBSA-N	-1	1	429.563	4.649	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	ZINC000002355799	555771443	/nfs/dbraw/zinc/77/14/43/555771443.db2.gz	AHWXZGGAFQTGEK-UHFFFAOYSA-N	-1	1	430.316	4.751	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	ZINC000002355799	555771447	/nfs/dbraw/zinc/77/14/47/555771447.db2.gz	AHWXZGGAFQTGEK-UHFFFAOYSA-N	-1	1	430.316	4.751	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	ZINC000002355799	555771451	/nfs/dbraw/zinc/77/14/51/555771451.db2.gz	AHWXZGGAFQTGEK-UHFFFAOYSA-N	-1	1	430.316	4.751	50	10		IJCAMM
Cc1cc2c3c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N3C(=O)C2=C1SC(=S)[N-]C1=O	ZINC000002442040	555779418	/nfs/dbraw/zinc/77/94/18/555779418.db2.gz	XGGXKKBPFRZYPT-SWXYAQJLSA-N	-1	1	434.586	4.689	50	10		IJCAMM
CCc1ccc(OCCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1	ZINC000015857137	556557989	/nfs/dbraw/zinc/55/79/89/556557989.db2.gz	JHYDUPGJWNHSED-XSFVSMFZSA-N	-1	1	429.563	4.594	50	10		IJCAMM
CCOC(=O)c1c(C)oc2c1c([C@@H](c1cccnc1)N1CCOCC1)c([O-])c1ccccc21	ZINC000023224622	557075042	/nfs/dbraw/zinc/07/50/42/557075042.db2.gz	QEAFXEGZLCSZLA-HSZRJFAPSA-N	-1	1	446.503	4.593	50	10		IJCAMM
O=c1cc(-c2ccccc2)oc2c(CN3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c([O-])c12	ZINC000020113084	569334486	/nfs/dbraw/zinc/33/44/86/569334486.db2.gz	GALAIDVEZCNHGT-UHFFFAOYSA-N	-1	1	448.563	4.843	50	10	biogenic	IJCAMM
O=C1[N-]C(=S)S/C1=C\c1ccccc1OCCOc1cccc(C(F)(F)F)c1	ZINC000016193506	556589282	/nfs/dbraw/zinc/58/92/82/556589282.db2.gz	FEFLKCMQFZPQEC-YBEGLDIGSA-N	-1	1	425.453	4.652	50	10		IJCAMM
Cc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2cccc(C)c2)cc1	ZINC000009233748	556262486	/nfs/dbraw/zinc/26/24/86/556262486.db2.gz	HTVBQTUHPVGZIY-UHFFFAOYSA-N	-1	1	431.517	4.937	50	10		IJCAMM
Cc1cc(C)cc(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)c1	ZINC000016193515	556589277	/nfs/dbraw/zinc/58/92/77/556589277.db2.gz	QACCIOUTGAIGRZ-XDHOZWIPSA-N	-1	1	446.484	4.933	50	10		IJCAMM
O=C1[N-]C(=S)S/C1=C\c1ccccc1OCCOc1ccc(Cl)cc1Cl	ZINC000016212492	556590943	/nfs/dbraw/zinc/59/09/43/556590943.db2.gz	DQSGZWHYHAGWKZ-SXGWCWSVSA-N	-1	1	426.346	4.940	50	10		IJCAMM
CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(C[N@H+]2CCCC[C@@H]2C)c1[O-]	ZINC000009075318	562966862	/nfs/dbraw/zinc/96/68/62/562966862.db2.gz	SPTAAUCMDXSGHU-INIZCTEOSA-N	-1	1	435.520	4.874	50	10		IJCAMM
Cc1ccc(OCCOCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000019799009	569098312	/nfs/dbraw/zinc/09/83/12/569098312.db2.gz	FBIKLGGGDCERBH-UYRXBGFRSA-N	-1	1	449.981	4.612	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOc1ccccc1C	ZINC000013897845	556330322	/nfs/dbraw/zinc/33/03/22/556330322.db2.gz	ZYIUSLVEAWZFSQ-BOPFTXTBSA-N	-1	1	435.954	4.604	50	10		IJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccccc1C	ZINC000015857081	556557883	/nfs/dbraw/zinc/55/78/83/556557883.db2.gz	MPRJVXGUTWFSPQ-XSFVSMFZSA-N	-1	1	429.563	4.730	50	10		IJCAMM
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3c4ccccc4cc4ccccc43)C2=O)cc1	ZINC000034897766	556586261	/nfs/dbraw/zinc/58/62/61/556586261.db2.gz	JPVRGFJNCPTXJH-LFVJCYFKSA-N	-1	1	436.467	4.631	50	10		IJCAMM
Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)NC2=S)cc1	ZINC000017044378	556654056	/nfs/dbraw/zinc/65/40/56/556654056.db2.gz	XDDKTWMJPWXZER-PDGQHHTCSA-N	-1	1	432.457	4.625	50	10		IJCAMM
O=C([O-])c1ccc(-c2c3oc4c(ccc(O)c4O)c3nc3c2c(=O)[nH]n3C2CCCC2)cc1	ZINC000085879260	568838960	/nfs/dbraw/zinc/83/89/60/568838960.db2.gz	GVRHOFRTNWSTRP-UHFFFAOYSA-N	-1	1	445.431	4.516	50	10	biogenic	IJCAMM
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccc([O-])c(O)c1	ZINC000001292350	555689026	/nfs/dbraw/zinc/68/90/26/555689026.db2.gz	OAZGQPCGRCLPNM-UHFFFAOYSA-N	-1	1	437.908	4.974	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1cc(C)cc(C)c1	ZINC000002874087	555851137	/nfs/dbraw/zinc/85/11/37/555851137.db2.gz	NMOXAMSYXQYDLH-DEDYPNTBSA-N	-1	1	429.563	4.649	50	10		IJCAMM
Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc([O-])c(O)c2)c(C)c1	ZINC000089616366	569160021	/nfs/dbraw/zinc/16/00/21/569160021.db2.gz	DEZOWYNSKFKIRC-UHFFFAOYSA-N	-1	1	445.544	4.861	50	10		IJCAMM
COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(Cl)cc1	ZINC000017967785	522935507	/nfs/dbraw/zinc/93/55/07/522935507.db2.gz	YJBKORUNAYZNEE-XDHOZWIPSA-N	-1	1	440.912	4.602	50	10		IJCAMM
Cc1cc2c3c(c1)[C@](C)(c1ccccc1)CC(C)(C)N3C(=O)C2=C1SC(=S)[N-]C1=O	ZINC000002442038	555779482	/nfs/dbraw/zinc/77/94/82/555779482.db2.gz	XGGXKKBPFRZYPT-YKZVTOKOSA-N	-1	1	434.586	4.689	50	10		IJCAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccccc1I	ZINC000103883777	557442619	/nfs/dbraw/zinc/44/26/19/557442619.db2.gz	RQCQOHHARICLTJ-PTNGSMBKSA-N	-1	1	431.277	4.627	50	10		IJCAMM
O=C([N-]N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)c1ccc(Cl)cc1Cl	ZINC000001452278	568818889	/nfs/dbraw/zinc/81/88/89/568818889.db2.gz	NJTJUPFSSNUQFH-AUWJEWJLSA-N	-1	1	427.309	4.679	50	10		IJCAMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1	ZINC000002393335	569297991	/nfs/dbraw/zinc/29/79/91/569297991.db2.gz	IZLZPVJVWFVUOG-BKUYFWCQSA-N	-1	1	449.963	4.574	50	10		IJCAMM
Cc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1	ZINC000000977307	555592681	/nfs/dbraw/zinc/59/26/81/555592681.db2.gz	XGXJOXMVDCIGCG-WOJGMQOQSA-N	-1	1	426.303	4.862	50	10		IJCAMM
Cc1ccc(OCCOCCOc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000002960967	555867628	/nfs/dbraw/zinc/86/76/28/555867628.db2.gz	FBIKLGGGDCERBH-CPNJWEJPSA-N	-1	1	449.981	4.612	50	10		IJCAMM
COc1ccc(-c2nn(Cc3ccc(Cl)cc3)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000019635131	556834659	/nfs/dbraw/zinc/83/46/59/556834659.db2.gz	XFSTVGVXRSCETM-VCHYOVAHSA-N	-1	1	441.965	4.749	50	10		IJCAMM
Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc([O-])c(O)c2)c1	ZINC000009569835	569547671	/nfs/dbraw/zinc/54/76/71/569547671.db2.gz	YJCULJANEYKKLJ-UHFFFAOYSA-N	-1	1	431.517	4.553	50	10		IJCAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1	ZINC000012370127	527057283	/nfs/dbraw/zinc/05/72/83/527057283.db2.gz	PTEBZDPUWVVWQU-WUXMJOGZSA-N	-1	1	443.453	4.649	50	10		IJCAMM
COc1ccc(NC(=S)NN=c2nnc(-c3ccccc3)c(-c3ccccc3)[n-]2)cc1	ZINC000000642505	555519008	/nfs/dbraw/zinc/51/90/08/555519008.db2.gz	ZJJJWMQMKJRPED-UHFFFAOYSA-N	-1	1	428.521	4.528	50	10		IJCAMM
CCOc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2ccccc2)cc1	ZINC000001270287	555688730	/nfs/dbraw/zinc/68/87/30/555688730.db2.gz	MYAYTJOFJBRVFX-UHFFFAOYSA-N	-1	1	447.516	4.719	50	10		IJCAMM
O=C([N-]N1C(=O)/C(=C\C=C\c2ccco2)SC1=S)c1ccc(Cl)cc1Cl	ZINC000008870235	569480533	/nfs/dbraw/zinc/48/05/33/569480533.db2.gz	YKWFQGQLBDYVQO-GSPDUGTFSA-N	-1	1	425.318	4.689	50	10		IJCAMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCCCOc1ccccc1Cl	ZINC000002878607	555853517	/nfs/dbraw/zinc/85/35/17/555853517.db2.gz	LQQDFKJEXJVBQO-SFQUDFHCSA-N	-1	1	435.954	4.685	50	10		IJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc(C)cc1C	ZINC000015800480	556553043	/nfs/dbraw/zinc/55/30/43/556553043.db2.gz	NFFQAIZFYRZKBH-MOSHPQCFSA-N	-1	1	429.563	4.649	50	10		IJCAMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1COc1cccc(C(F)(F)F)c1	ZINC000017143509	556669766	/nfs/dbraw/zinc/66/97/66/556669766.db2.gz	ZIPUVXIYNNYBKS-PXNMLYILSA-N	-1	1	425.453	4.782	50	10		IJCAMM
CCCc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)n1	ZINC000013930190	556841707	/nfs/dbraw/zinc/84/17/07/556841707.db2.gz	IQQDHSDIBXCEKF-UHFFFAOYSA-N	-1	1	447.507	4.706	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl	ZINC000001174188	557119663	/nfs/dbraw/zinc/11/96/63/557119663.db2.gz	VSSHUGDBVIAGQN-UHFFFAOYSA-N	-1	1	441.723	4.980	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl	ZINC000001174188	557119669	/nfs/dbraw/zinc/11/96/69/557119669.db2.gz	VSSHUGDBVIAGQN-UHFFFAOYSA-N	-1	1	441.723	4.980	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl	ZINC000001174188	557119674	/nfs/dbraw/zinc/11/96/74/557119674.db2.gz	VSSHUGDBVIAGQN-UHFFFAOYSA-N	-1	1	441.723	4.980	50	10		IJCAMM
CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000226814586	557809473	/nfs/dbraw/zinc/80/94/73/557809473.db2.gz	FFNZMDGAQTWRCW-ISJGIBHGSA-N	-1	1	441.531	4.584	50	10		IJCAMM
CCN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2[O-])N3)C1	ZINC000015947239	556567973	/nfs/dbraw/zinc/56/79/73/556567973.db2.gz	FKPJKFGXSOMWEY-OAHLLOKOSA-N	-1	1	442.766	4.677	50	10		IJCAMM
O=C(OCc1cc(=O)oc2cc([O-])c(O)cc12)c1cc(-c2cccs2)nc2ccccc21	ZINC000003358266	569447684	/nfs/dbraw/zinc/44/76/84/569447684.db2.gz	UUPOKVNKPCGHKU-UHFFFAOYSA-N	-1	1	445.452	4.838	50	10		IJCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCC[C@H](c1ccc(Cl)cc1)C(C)C	ZINC000009053475	569498818	/nfs/dbraw/zinc/49/88/18/569498818.db2.gz	SDDDCBNWQFDHJB-KRWDZBQOSA-N	-1	1	443.927	4.655	50	10		IJCAMM
CCN(CC)c1ccc(CN(C)C(=O)CCn2c(-c3ccc(C)cc3)n[n-]c2=S)cc1	ZINC000009932528	569573656	/nfs/dbraw/zinc/57/36/56/569573656.db2.gz	TVLIAODGQJZZIU-UHFFFAOYSA-N	-1	1	437.613	4.811	50	10		IJCAMM
CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1	ZINC000002685397	555798815	/nfs/dbraw/zinc/79/88/15/555798815.db2.gz	MFEOAVQPFYZKIH-UHFFFAOYSA-N	-1	1	440.550	4.739	50	10		IJCAMM
CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000018143978	557243254	/nfs/dbraw/zinc/24/32/54/557243254.db2.gz	FFNZMDGAQTWRCW-SDHSZQHLSA-N	-1	1	441.531	4.584	50	10		IJCAMM
[O-]c1c([C@@H](c2ccc(Br)cc2)N2CCOCC2)cc(Cl)c2cccnc12	ZINC000021548850	526331679	/nfs/dbraw/zinc/33/16/79/526331679.db2.gz	UNIDOKQXLLJDIE-LJQANCHMSA-N	-1	1	433.733	4.778	50	10		IJCAMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCCCOc1cccc(C)c1C	ZINC000002874015	555851147	/nfs/dbraw/zinc/85/11/47/555851147.db2.gz	SAGJMVLKVRYJIX-CPNJWEJPSA-N	-1	1	429.563	4.649	50	10		IJCAMM
CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3SC(=S)[N-]C3=O)c1C)CCCC2	ZINC000015686391	556543394	/nfs/dbraw/zinc/54/33/94/556543394.db2.gz	RSLLSIIKDVVSHF-YBEGLDIGSA-N	-1	1	446.619	4.700	50	10		IJCAMM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	ZINC000016671960	556621925	/nfs/dbraw/zinc/62/19/25/556621925.db2.gz	CGHOWXZPGKBUGQ-KQWNVCNZSA-N	-1	1	446.532	4.514	50	10		IJCAMM
O=C1[N-]C(=S)S/C1=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	ZINC000004106729	569459039	/nfs/dbraw/zinc/45/90/39/569459039.db2.gz	OPYQBYGZNMVQLE-AUWJEWJLSA-N	-1	1	426.397	4.895	50	10		IJCAMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cn(CCCOc2ccccc2)c2ccccc12	ZINC000008450624	569464882	/nfs/dbraw/zinc/46/48/82/569464882.db2.gz	KLYZHBMMEDAERO-HKOYGPOVSA-N	-1	1	437.499	4.572	50	10		IJCAMM
CCCCCCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S	ZINC000009334998	569523277	/nfs/dbraw/zinc/52/32/77/569523277.db2.gz	HNKATMCHKXLPKE-JWGURIENSA-N	-1	1	445.588	4.897	50	10		IJCAMM
Cc1ccc(C(C)C)c(OCCn2cc(/C=C3\C(=O)[N-]C(=S)NC3=O)c3ccccc32)c1	ZINC000009016106	556241131	/nfs/dbraw/zinc/24/11/31/556241131.db2.gz	LIBKXXSZOUDMGM-UHFFFAOYSA-N	-1	1	447.560	4.907	50	10		IJCAMM
Cc1ccc(C(C)C)c(OCCn2cc(/C=C3/C(=O)[N-]C(=S)NC3=O)c3ccccc32)c1	ZINC000009016106	556241135	/nfs/dbraw/zinc/24/11/35/556241135.db2.gz	LIBKXXSZOUDMGM-UHFFFAOYSA-N	-1	1	447.560	4.907	50	10		IJCAMM
Cc1ccc(C(C)C)c(OCCn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)c1	ZINC000009016106	556241137	/nfs/dbraw/zinc/24/11/37/556241137.db2.gz	LIBKXXSZOUDMGM-UHFFFAOYSA-N	-1	1	447.560	4.907	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccc(Cl)cc1	ZINC000013897176	556329894	/nfs/dbraw/zinc/32/98/94/556329894.db2.gz	XHHCSQFCRSZSJF-LDADJPATSA-N	-1	1	435.954	4.685	50	10		IJCAMM
COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1Cl	ZINC000016805504	556643383	/nfs/dbraw/zinc/64/33/83/556643383.db2.gz	VPEPHKBCKURXSO-YVLHZVERSA-N	-1	1	427.938	4.690	50	10		IJCAMM
CCOc1ccc(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1	ZINC000101390304	557282989	/nfs/dbraw/zinc/28/29/89/557282989.db2.gz	MUYODFURZBRBCB-KAMYIIQDSA-N	-1	1	432.427	4.956	50	10		IJCAMM
Cc1ccc(-c2n[n-]c(=S)n2CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1	ZINC000010962915	132336794	/nfs/dbraw/zinc/33/67/94/132336794.db2.gz	SXUFNVUXSKUURV-UHFFFAOYSA-N	-1	1	449.624	4.955	50	10		IJCAMM
COc1ccccc1OCCCOc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O	ZINC000002878665	555853525	/nfs/dbraw/zinc/85/35/25/555853525.db2.gz	PEEMLHJMSQDXEL-LDADJPATSA-N	-1	1	435.954	4.685	50	10		IJCAMM
O=C([N-]N1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccc(Cl)cc1Cl	ZINC000013787515	556735309	/nfs/dbraw/zinc/73/53/09/556735309.db2.gz	YKWFQGQLBDYVQO-NQDFZQDQSA-N	-1	1	425.318	4.689	50	10		IJCAMM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccccc1I	ZINC000008935294	569487944	/nfs/dbraw/zinc/48/79/44/569487944.db2.gz	MUJBGEDKIHGHRI-UVTDQMKNSA-N	-1	1	437.668	4.663	50	10		IJCAMM
COc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2ccc(C)cc2)cc1	ZINC000001276363	555688710	/nfs/dbraw/zinc/68/87/10/555688710.db2.gz	XEWGZYRVVVNRJY-UHFFFAOYSA-N	-1	1	447.516	4.638	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OC[C@@H](C)COc1ccccc1	ZINC000002856385	555841986	/nfs/dbraw/zinc/84/19/86/555841986.db2.gz	SKPPWZMHSUYYSZ-SGPNVBEDSA-N	-1	1	449.981	4.931	50	10		IJCAMM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccccc1I	ZINC000100041093	557212983	/nfs/dbraw/zinc/21/29/83/557212983.db2.gz	MUJBGEDKIHGHRI-GXDHUFHOSA-N	-1	1	437.668	4.663	50	10		IJCAMM
CCOC(=O)c1c(C)oc2c1c([C@H](c1ccncc1)N1CCOCC1)c([O-])c1ccccc21	ZINC000019863878	556934244	/nfs/dbraw/zinc/93/42/44/556934244.db2.gz	PEDMWZNWSVYTRY-QHCPKHFHSA-N	-1	1	446.503	4.593	50	10		IJCAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccccc1Cl	ZINC000015800658	556553091	/nfs/dbraw/zinc/55/30/91/556553091.db2.gz	XRMDXQMKHMQBIW-PDGQHHTCSA-N	-1	1	435.954	4.685	50	10		IJCAMM
CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(Cc4ccco4)C3=O)c2C)cc1	ZINC000085421477	568819693	/nfs/dbraw/zinc/81/96/93/568819693.db2.gz	QBYCJLCVIUMNAE-BKUYFWCQSA-N	-1	1	449.532	4.753	50	10		IJCAMM
CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(Cc4ccco4)C3=O)c2C)cc1	ZINC000096562397	569401130	/nfs/dbraw/zinc/40/11/30/569401130.db2.gz	QBYCJLCVIUMNAE-FYJGNVAPSA-N	-1	1	449.532	4.753	50	10		IJCAMM
O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(Br)c1	ZINC000012619481	527057691	/nfs/dbraw/zinc/05/76/91/527057691.db2.gz	LOOXVEGUADEFGW-YBEGLDIGSA-N	-1	1	442.363	4.791	50	10		IJCAMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCCCOc1cc(C)cc(C)c1	ZINC000002874076	555851076	/nfs/dbraw/zinc/85/10/76/555851076.db2.gz	KWUKXSZLGOCHGD-CPNJWEJPSA-N	-1	1	429.563	4.649	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OC[C@H](C)COc1ccccc1	ZINC000013894287	556328290	/nfs/dbraw/zinc/32/82/90/556328290.db2.gz	SKPPWZMHSUYYSZ-HVOBPNNYSA-N	-1	1	449.981	4.931	50	10		IJCAMM
CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c(CN(C)C)c1[O-]	ZINC000013512633	556667294	/nfs/dbraw/zinc/66/72/94/556667294.db2.gz	OGAZDSQMCUMXHE-UHFFFAOYSA-N	-1	1	449.425	4.580	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCCOc1ccccc1	ZINC000008722080	569471772	/nfs/dbraw/zinc/47/17/72/569471772.db2.gz	WXBLLUSXRNTMSJ-SFQUDFHCSA-N	-1	1	435.954	4.685	50	10		IJCAMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCCCOc1ccc(C)c(C)c1	ZINC000002882379	555856261	/nfs/dbraw/zinc/85/62/61/555856261.db2.gz	KUOGDEIEQYCTQW-CPNJWEJPSA-N	-1	1	429.563	4.649	50	10		IJCAMM
COc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2cccc(C)c2)cc1	ZINC000001275224	555688707	/nfs/dbraw/zinc/68/87/07/555688707.db2.gz	CABHPBMWVVJZMO-UHFFFAOYSA-N	-1	1	447.516	4.638	50	10		IJCAMM
O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)c1ccc([O-])c(O)c1	ZINC000001278993	555688724	/nfs/dbraw/zinc/68/87/24/555688724.db2.gz	RURRMMUNMJKTOG-UHFFFAOYSA-N	-1	1	437.908	4.974	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1cccc(C)c1C	ZINC000002882495	555856285	/nfs/dbraw/zinc/85/62/85/555856285.db2.gz	MEISJOBDCRAUPU-DEDYPNTBSA-N	-1	1	429.563	4.649	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCCOc1cc(C)ccc1C	ZINC000015800356	556553107	/nfs/dbraw/zinc/55/31/07/556553107.db2.gz	XNAUNWSVHNXHHQ-WQRHYEAKSA-N	-1	1	449.981	4.912	50	10		IJCAMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCCCOc1ccc(C)cc1C	ZINC000015857075	556557900	/nfs/dbraw/zinc/55/79/00/556557900.db2.gz	HWUKDIXTAQXVEA-CPNJWEJPSA-N	-1	1	429.563	4.649	50	10		IJCAMM
COc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1=O	ZINC000001253541	568775147	/nfs/dbraw/zinc/77/51/47/568775147.db2.gz	VHNMMZFRSKSRLH-NVNXTCNLSA-N	-1	1	439.345	4.548	50	10		IJCAMM
CN(Cc1ccccc1)Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc21	ZINC000009360963	569525810	/nfs/dbraw/zinc/52/58/10/569525810.db2.gz	LXWQPBIBLNDYSX-UHFFFAOYSA-N	-1	1	429.472	4.569	50	10		IJCAMM
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CCn1c(=S)[n-]nc1-c1cccs1	ZINC000012554480	523262289	/nfs/dbraw/zinc/26/22/89/523262289.db2.gz	WLKUKKMRFSOAIZ-UHFFFAOYSA-N	-1	1	441.626	4.708	50	10		IJCAMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCCCOc1cc(C)ccc1C	ZINC000002878228	555853272	/nfs/dbraw/zinc/85/32/72/555853272.db2.gz	XUKWBTKSVGTTRM-CPNJWEJPSA-N	-1	1	429.563	4.649	50	10		IJCAMM
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccccc1Br	ZINC000101114333	557256574	/nfs/dbraw/zinc/25/65/74/557256574.db2.gz	IVVSEQWWDVQHMH-GXDHUFHOSA-N	-1	1	435.119	4.930	50	10		IJCAMM
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(F)(F)F)oc2c(CN(C)C)c1[O-]	ZINC000001276171	568775655	/nfs/dbraw/zinc/77/56/55/568775655.db2.gz	GXSPYYFRNLHLAM-UHFFFAOYSA-N	-1	1	435.398	4.537	50	10		IJCAMM
O=C([O-])Cc1c(-c2ccc(O)cc2)oc2c1c1oc(-c3ccccc3)cc(O)c-1c(=O)c2O	ZINC000524731490	569126629	/nfs/dbraw/zinc/12/66/29/569126629.db2.gz	ZRAPSGUZDLAWOO-UHFFFAOYSA-N	-1	1	444.395	4.617	50	10	biogenic	IJCAMM
COc1cccc2cc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)[N-]C3=O)oc21	ZINC000016736936	556633658	/nfs/dbraw/zinc/63/36/58/556633658.db2.gz	MHKDRTOCGHHHDI-WQRHYEAKSA-N	-1	1	433.514	4.783	50	10		IJCAMM
O=C([O-])c1cccc(-c2ccc(-c3c4c[nH]nc4nc4c5ccc(O)c(O)c5oc43)o2)c1	ZINC000217754054	569452782	/nfs/dbraw/zinc/45/27/82/569452782.db2.gz	TXAZTVMWZLHQRF-UHFFFAOYSA-N	-1	1	427.372	4.894	50	10	biogenic	IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCCOc1ccccc1Cl	ZINC000002878603	555853583	/nfs/dbraw/zinc/85/35/83/555853583.db2.gz	RZTOHWFVEFVAIE-LDADJPATSA-N	-1	1	435.954	4.685	50	10		IJCAMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12	ZINC000016488430	556611835	/nfs/dbraw/zinc/61/18/35/556611835.db2.gz	SOTAPEXVWFGDQZ-STZFKDTASA-N	-1	1	427.891	4.804	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	ZINC000017197214	556672880	/nfs/dbraw/zinc/67/28/80/556672880.db2.gz	HUVZYCGFCLTPTE-UHFFFAOYSA-N	-1	1	430.316	4.751	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	ZINC000017197214	556672885	/nfs/dbraw/zinc/67/28/85/556672885.db2.gz	HUVZYCGFCLTPTE-UHFFFAOYSA-N	-1	1	430.316	4.751	50	10		IJCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12	ZINC000017197214	556672888	/nfs/dbraw/zinc/67/28/88/556672888.db2.gz	HUVZYCGFCLTPTE-UHFFFAOYSA-N	-1	1	430.316	4.751	50	10		IJCAMM
CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)cc1F	ZINC000015230891	520318451	/nfs/dbraw/zinc/31/84/51/520318451.db2.gz	MYSAVJUQHUMOBR-UNOMPAQXSA-N	-1	1	439.537	4.956	50	10		IJCAMM
O=C(CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)c1ccc([O-])c(O)c1	ZINC000022181088	527087179	/nfs/dbraw/zinc/08/71/79/527087179.db2.gz	XCAKKTLOHNLCEF-UHFFFAOYSA-N	-1	1	443.428	4.567	50	10		IJCAMM
Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1	ZINC000097441575	556199943	/nfs/dbraw/zinc/19/99/43/556199943.db2.gz	XGXJOXMVDCIGCG-WQRHYEAKSA-N	-1	1	426.303	4.862	50	10		IJCAMM
[O-]c1c([C@H](c2ccc(Br)cc2)N2CCOCC2)cc(Cl)c2cccnc12	ZINC000021548849	526331256	/nfs/dbraw/zinc/33/12/56/526331256.db2.gz	UNIDOKQXLLJDIE-IBGZPJMESA-N	-1	1	433.733	4.778	50	10		IJCAMM
CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccncc1)N1CCOCC1)c([O-])c1ccccc21	ZINC000019863881	556934292	/nfs/dbraw/zinc/93/42/92/556934292.db2.gz	PEDMWZNWSVYTRY-HSZRJFAPSA-N	-1	1	446.503	4.593	50	10		IJCAMM
[O-]c1c([C@H](c2cccc(Br)c2)N2CCOCC2)cc(Cl)c2cccnc12	ZINC000019898701	556941191	/nfs/dbraw/zinc/94/11/91/556941191.db2.gz	WERYKJPMSICEQW-IBGZPJMESA-N	-1	1	433.733	4.778	50	10		IJCAMM
O=C(c1cc2ccccc2c(CN2CCCc3cc(Cl)ccc32)c1[O-])N1CCOCC1	ZINC000084594803	568799009	/nfs/dbraw/zinc/79/90/09/568799009.db2.gz	XGURFULZUYBQTJ-UHFFFAOYSA-N	-1	1	436.939	4.624	50	10		IJCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(Br)cc1	ZINC000009310373	569521679	/nfs/dbraw/zinc/52/16/79/569521679.db2.gz	ITLPRBJYZZCIBW-CXUHLZMHSA-N	-1	1	436.352	4.526	50	10		IJCAMM
Cc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(Cl)cc1	ZINC000009353250	569524874	/nfs/dbraw/zinc/52/48/74/569524874.db2.gz	COISQBPDWDEHLS-JAIQZWGSSA-N	-1	1	426.303	4.862	50	10		IJCAMM