smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=S)S/C1=C\c1ccc(I)cc1	ZINC000013382070	280281279	/nfs/dbraw/zinc/28/12/79/280281279.db2.gz	LIRUBCDZKKWCPS-YVMONPNESA-N	-1	1	347.202	2.780	50	10		EFCAMM
O=C([O-])[C@H](N=C1NC(=O)C(=Cc2ccco2)S1)C1CCCCC1	ZINC000001395033	471388647	/nfs/dbraw/zinc/38/86/47/471388647.db2.gz	NWJFNOJMQJWNSR-CNELAYHGSA-N	-1	1	334.397	2.873	50	10		EFCAMM
O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc([O-])c(O)c1	ZINC000004373918	471464282	/nfs/dbraw/zinc/46/42/82/471464282.db2.gz	YYQOMJCMAXSBMP-UHFFFAOYSA-N	-1	1	327.365	2.858	50	10		EFCAMM
O=c1c2ccc3c(c2[n-]n1Cc1ccco1)C(=O)c1ccccc1C3=O	ZINC000004862967	210304641	/nfs/dbraw/zinc/30/46/41/210304641.db2.gz	DPRZZRLVHGZKFP-UHFFFAOYSA-N	-1	1	344.326	2.746	50	10		EFCAMM
O=S(=O)([N-]c1ccc(F)cc1F)c1cccc2nsnc21	ZINC000000470385	471364103	/nfs/dbraw/zinc/36/41/03/471364103.db2.gz	LJTLKFZBKDUAPJ-UHFFFAOYSA-N	-1	1	327.337	2.770	50	10		EFCAMM
CCn1c2ccccc2c2cc(C=C3C(=O)[N-]C(=S)NC3=O)ccc21	ZINC000002174817	471402897	/nfs/dbraw/zinc/40/28/97/471402897.db2.gz	WKQFTJMVRFLWJU-UHFFFAOYSA-N	-1	1	349.415	2.729	50	10		EFCAMM
O=[N+]([O-])c1ccc([O-])c(CN2CCN(c3ccccc3F)CC2)c1	ZINC000004980977	471481468	/nfs/dbraw/zinc/48/14/68/471481468.db2.gz	GTQDSMATJQPZKP-UHFFFAOYSA-N	-1	1	331.347	2.762	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cccn1-c1ccc(Cl)cc1	ZINC000008741401	471703464	/nfs/dbraw/zinc/70/34/64/471703464.db2.gz	BCJLTBPRFKPPTO-UHFFFAOYSA-N	-1	1	331.784	2.885	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1	ZINC000008741401	471703467	/nfs/dbraw/zinc/70/34/67/471703467.db2.gz	BCJLTBPRFKPPTO-UHFFFAOYSA-N	-1	1	331.784	2.885	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cccn1-c1ccc(Cl)cc1	ZINC000008741401	471703472	/nfs/dbraw/zinc/70/34/72/471703472.db2.gz	BCJLTBPRFKPPTO-UHFFFAOYSA-N	-1	1	331.784	2.885	50	10		EFCAMM
Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1C	ZINC000016312210	471930928	/nfs/dbraw/zinc/93/09/28/471930928.db2.gz	OGSWWCPTCJCHSJ-PDGQHHTCSA-N	-1	1	335.407	2.831	50	10		EFCAMM
CC(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)cc1	ZINC000017723615	471963560	/nfs/dbraw/zinc/96/35/60/471963560.db2.gz	DURNLZQBPSHZND-ZROIWOOFSA-N	-1	1	329.425	2.512	50	10		EFCAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(N(C)C)c1	ZINC000003893836	210085281	/nfs/dbraw/zinc/08/52/81/210085281.db2.gz	MJKQUPJBQNHNFV-UHFFFAOYSA-N	-1	1	335.385	2.770	50	10		EFCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N(C)C1CCCCC1	ZINC000009305183	211062654	/nfs/dbraw/zinc/06/26/54/211062654.db2.gz	WUBDMYLKNJJZKQ-UHFFFAOYSA-N	-1	1	345.395	2.846	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1c2ccccc2cc2ccccc21	ZINC000000328097	284867662	/nfs/dbraw/zinc/86/76/62/284867662.db2.gz	QYUAPEUSPFYTFM-UHFFFAOYSA-N	-1	1	332.384	2.907	50	10		EFCAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)ccc1Cl	ZINC000005090914	210387726	/nfs/dbraw/zinc/38/77/26/210387726.db2.gz	GPCMOMXCXQLILH-UHFFFAOYSA-N	-1	1	328.733	2.755	50	10		EFCAMM
C[C@@H]1CN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)C[C@@H](C)O1	ZINC000019790371	297029228	/nfs/dbraw/zinc/02/92/28/297029228.db2.gz	JBANBRGZVNVLOQ-VXGBXAGGSA-N	-1	1	329.396	2.597	50	10		EFCAMM
O=C(COc1ccc(Cl)cc1)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000000083147	471321059	/nfs/dbraw/zinc/32/10/59/471321059.db2.gz	PGDNEGOKYGPPPU-UHFFFAOYSA-N	-1	1	343.770	2.585	50	10	aggregator	EFCAMM
COc1cccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1O	ZINC000000187782	471332486	/nfs/dbraw/zinc/33/24/86/471332486.db2.gz	LRKSOBWINIVCJU-GOEBONIOSA-N	-1	1	338.363	2.570	50	10		EFCAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1O	ZINC000001189662	471382088	/nfs/dbraw/zinc/38/20/88/471382088.db2.gz	SHLGFNMWSDCHHW-YWEYNIOJSA-N	-1	1	346.227	2.652	50	10		EFCAMM
O=S(=O)([N-]c1ccc(Cl)cc1F)c1cccc2nonc21	ZINC000014256163	471866441	/nfs/dbraw/zinc/86/64/41/471866441.db2.gz	MXYZFEBMLYINNL-UHFFFAOYSA-N	-1	1	327.724	2.816	50	10		EFCAMM
C[C@@H]1CN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCCC4)C[C@H](C)O1	ZINC000016810125	471950996	/nfs/dbraw/zinc/95/09/96/471950996.db2.gz	MYHOLLPXOSCRSS-BETUJISGSA-N	-1	1	343.423	2.987	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000017197732	471959188	/nfs/dbraw/zinc/95/91/88/471959188.db2.gz	CVKZWFIPOAILBO-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000017197732	471959194	/nfs/dbraw/zinc/95/91/94/471959194.db2.gz	CVKZWFIPOAILBO-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000017197732	471959198	/nfs/dbraw/zinc/95/91/98/471959198.db2.gz	CVKZWFIPOAILBO-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
CCN1C(=O)/C(=C/c2cc(C)n(C3CCCC3)c2C)C(=O)[N-]C1=S	ZINC000000465615	257870115	/nfs/dbraw/zinc/87/01/15/257870115.db2.gz	RKHBAVYPSYBACO-XNTDXEJSSA-N	-1	1	345.468	2.867	50	10		EFCAMM
CN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)SC1=S	ZINC000004524135	289790247	/nfs/dbraw/zinc/79/02/47/289790247.db2.gz	QFHGXSFFGFZIMM-WEVVVXLNSA-N	-1	1	330.228	2.986	50	10		EFCAMM
Cn1cccc1C=C1C(=O)[N-]C(=S)N(CCC2=CCCCC2)C1=O	ZINC000001261205	294375036	/nfs/dbraw/zinc/37/50/36/294375036.db2.gz	WYYILZVUZCMEFB-QINSGFPZSA-N	-1	1	343.452	2.954	50	10		EFCAMM
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1ccc([O-])c(O)c1	ZINC000000118486	471325128	/nfs/dbraw/zinc/32/51/28/471325128.db2.gz	WBAWUASZGVESNJ-OAHLLOKOSA-N	-1	1	344.319	2.600	50	10		EFCAMM
COC(=O)c1ccccc1NCc1cc(=O)oc2cc([O-])c(O)cc12	ZINC000002112562	471401627	/nfs/dbraw/zinc/40/16/27/471401627.db2.gz	CKECVQYXPRUTPM-UHFFFAOYSA-N	-1	1	341.319	2.603	50	10	biogenic	EFCAMM
COc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O	ZINC000016406692	471936077	/nfs/dbraw/zinc/93/60/77/471936077.db2.gz	SWGIUAXYJKUMQG-UITAMQMPSA-N	-1	1	330.228	2.947	50	10		EFCAMM
CCN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1	ZINC000032099432	202221748	/nfs/dbraw/zinc/22/17/48/202221748.db2.gz	ODIIAEVJXQJVDB-AQTBWJFISA-N	-1	1	335.407	2.913	50	10		EFCAMM
CCN1C(=O)C(=CC=Cc2ccccc2[N+](=O)[O-])C(=O)[N-]C1=S	ZINC000000086047	201432309	/nfs/dbraw/zinc/43/23/09/201432309.db2.gz	LQMOGSZBRIMXNJ-PAQHSLSSSA-N	-1	1	331.353	2.638	50	10		EFCAMM
COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1[O-]	ZINC000011906982	207021272	/nfs/dbraw/zinc/02/12/72/207021272.db2.gz	XYKRAQWYSXZLET-UHFFFAOYSA-N	-1	1	334.353	2.596	50	10		EFCAMM
CC[C@@H](C)N1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)[N-]C1=S	ZINC000101090234	276417130	/nfs/dbraw/zinc/41/71/30/276417130.db2.gz	FMQLGFVETYUARP-MKVLZVNKSA-N	-1	1	343.452	2.513	50	10		EFCAMM
COc1cccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1O	ZINC000000187786	471332678	/nfs/dbraw/zinc/33/26/78/471332678.db2.gz	LRKSOBWINIVCJU-ZBFHGGJFSA-N	-1	1	338.363	2.570	50	10		EFCAMM
CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)[N-]C1=S	ZINC000000555553	471370872	/nfs/dbraw/zinc/37/08/72/471370872.db2.gz	LPXUWAZYAMHVFB-XYOKQWHBSA-N	-1	1	346.795	2.857	50	10		EFCAMM
CCCCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000002891521	471427657	/nfs/dbraw/zinc/42/76/57/471427657.db2.gz	WOIVPHIIOGAOFZ-UHFFFAOYSA-N	-1	1	332.425	2.560	50	10		EFCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NC1CCCCC1	ZINC000005345940	471500833	/nfs/dbraw/zinc/50/08/33/471500833.db2.gz	AQWKUUFZOKQTKG-UHFFFAOYSA-N	-1	1	331.368	2.504	50	10		EFCAMM
COc1cc([O-])c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1	ZINC000005732362	471518342	/nfs/dbraw/zinc/51/83/42/471518342.db2.gz	LUJAXSNNYBCFEE-UHFFFAOYSA-N	-1	1	330.292	2.594	50	10	endogenous,in-man	EFCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NC1CCCCCC1	ZINC000006660633	471557423	/nfs/dbraw/zinc/55/74/23/471557423.db2.gz	DPEZNMLSQWTKTL-UHFFFAOYSA-N	-1	1	345.395	2.894	50	10		EFCAMM
O=C(CSc1cccs1)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000004619618	210231933	/nfs/dbraw/zinc/23/19/33/210231933.db2.gz	WZMQHYMEATTXCW-UHFFFAOYSA-N	-1	1	331.422	2.707	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccccc2Cl)o1	ZINC000000062807	209395987	/nfs/dbraw/zinc/39/59/87/209395987.db2.gz	IUFDRPRQHWIRNK-UHFFFAOYSA-N	-1	1	332.768	2.514	50	10		EFCAMM
CCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2[O-])CC1	ZINC000019902409	212082065	/nfs/dbraw/zinc/08/20/65/212082065.db2.gz	YPJNKFOJKONRND-UHFFFAOYSA-N	-1	1	349.818	2.868	50	10		EFCAMM
CCCCN1CCc2cc(/C=C3/C(=O)[N-]C(=S)NC3=O)ccc21	ZINC000009009650	211030535	/nfs/dbraw/zinc/03/05/35/211030535.db2.gz	JXUPAORQXBIBDY-UHFFFAOYSA-N	-1	1	329.425	2.604	50	10		EFCAMM
CCCCN1CCc2cc(/C=C3\C(=O)[N-]C(=S)NC3=O)ccc21	ZINC000009009650	211030541	/nfs/dbraw/zinc/03/05/41/211030541.db2.gz	JXUPAORQXBIBDY-UHFFFAOYSA-N	-1	1	329.425	2.604	50	10		EFCAMM
CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)NC3=O)ccc21	ZINC000009009650	211030546	/nfs/dbraw/zinc/03/05/46/211030546.db2.gz	JXUPAORQXBIBDY-UHFFFAOYSA-N	-1	1	329.425	2.604	50	10		EFCAMM
CC[C@H](C)N1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)[N-]C1=S	ZINC000101090235	276556372	/nfs/dbraw/zinc/55/63/72/276556372.db2.gz	FMQLGFVETYUARP-SAIXKJTDSA-N	-1	1	343.452	2.513	50	10		EFCAMM
Cc1cc(C=C2NC(=S)[N-]C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000000447648	471361438	/nfs/dbraw/zinc/36/14/38/471361438.db2.gz	UOGWJVXQZDLHJZ-VGOFMYFVSA-N	-1	1	342.380	2.759	50	10		EFCAMM
CC(C)Cn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21	ZINC000000463588	1303536988	/nfs/dbraw/zinc/53/69/88/1303536988.db2.gz	YRMJJPSZSLNNKP-RIYZIHGNSA-N	-1	1	341.436	2.554	50	10		EFCAMM
Cc1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cc1Cl	ZINC000000063057	209395291	/nfs/dbraw/zinc/39/52/91/209395291.db2.gz	QCCYLNQBCHYTAE-UHFFFAOYSA-N	-1	1	346.795	2.823	50	10		EFCAMM
CC[C@@H](C)N1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)[N-]C1=S	ZINC000013757956	276416982	/nfs/dbraw/zinc/41/69/82/276416982.db2.gz	FMQLGFVETYUARP-HGLKBHAMSA-N	-1	1	343.452	2.513	50	10		EFCAMM
CC[C@H](C)N1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)[N-]C1=S	ZINC000009360746	276556390	/nfs/dbraw/zinc/55/63/90/276556390.db2.gz	FMQLGFVETYUARP-KBVGCWLLSA-N	-1	1	343.452	2.513	50	10		EFCAMM
C[C@@H]1CN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCCC4)C[C@@H](C)O1	ZINC000019793188	277903023	/nfs/dbraw/zinc/90/30/23/277903023.db2.gz	MYHOLLPXOSCRSS-CHWSQXEVSA-N	-1	1	343.423	2.987	50	10		EFCAMM
O=C1[N-]C(=S)S/C1=C\c1cc2c(cc1Br)OCO2	ZINC000014128624	280281545	/nfs/dbraw/zinc/28/15/45/280281545.db2.gz	HOPSUABXDVMTGR-MBXJOHMKSA-N	-1	1	344.211	2.667	50	10		EFCAMM
CN1C(=O)NC(=O)C(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C1=O	ZINC000008914492	289849859	/nfs/dbraw/zinc/84/98/59/289849859.db2.gz	JQXSVPPVVUUSMN-XYOKQWHBSA-N	-1	1	340.291	2.577	50	10		EFCAMM
COc1ccc(N2CCN(Cc3ccc(C(=O)[O-])cc3)CC2)cc1	ZINC000000200933	471333086	/nfs/dbraw/zinc/33/30/86/471333086.db2.gz	RBDSOTANMHQZRU-UHFFFAOYSA-N	-1	1	326.396	2.716	50	10		EFCAMM
Cn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1ccccc1	ZINC000000366897	471352000	/nfs/dbraw/zinc/35/20/00/471352000.db2.gz	LQOGSLQLACDVCQ-UHFFFAOYSA-N	-1	1	341.392	2.868	50	10		EFCAMM
CCOC(=O)c1c(C)n(C)c2cc(Br)c([O-])c(O)c21	ZINC000000448363	471361002	/nfs/dbraw/zinc/36/10/02/471361002.db2.gz	IHNVIGMYLGNLIA-UHFFFAOYSA-N	-1	1	328.162	2.837	50	10	biogenic	EFCAMM
O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc(O)cc3)c3cccc1c23	ZINC000000828934	471377184	/nfs/dbraw/zinc/37/71/84/471377184.db2.gz	COAMZTOCLSYCBI-UHFFFAOYSA-N	-1	1	340.360	2.912	50	10		EFCAMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O	ZINC000001006541	471378977	/nfs/dbraw/zinc/37/89/77/471378977.db2.gz	PHJJSOMVRSUBDT-UHFFFAOYSA-N	-1	1	341.772	2.633	50	10		EFCAMM
C=CC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1	ZINC000100019775	219088118	/nfs/dbraw/zinc/08/81/18/219088118.db2.gz	UVNWHWBXZBRRON-UHFFFAOYSA-N	-1	1	332.574	2.999	50	10		EFCAMM
Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(F)cc1	ZINC000001839076	471399482	/nfs/dbraw/zinc/39/94/82/471399482.db2.gz	NZTQOYKVWAAYDE-UHFFFAOYSA-N	-1	1	343.383	2.988	50	10		EFCAMM
Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(F)cc1	ZINC000001839076	471399488	/nfs/dbraw/zinc/39/94/88/471399488.db2.gz	NZTQOYKVWAAYDE-UHFFFAOYSA-N	-1	1	343.383	2.988	50	10		EFCAMM
Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(F)cc1	ZINC000001839076	471399490	/nfs/dbraw/zinc/39/94/90/471399490.db2.gz	NZTQOYKVWAAYDE-UHFFFAOYSA-N	-1	1	343.383	2.988	50	10		EFCAMM
O=C(CSc1nc2cc(Cl)cnc2[nH]1)c1ccc([O-])c(O)c1	ZINC000005626212	471513721	/nfs/dbraw/zinc/51/37/21/471513721.db2.gz	COOVSQXYDHWJKI-UHFFFAOYSA-N	-1	1	335.772	2.998	50	10		EFCAMM
CCCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000002816774	715373313	/nfs/dbraw/zinc/37/33/13/715373313.db2.gz	CGEULIZJFCDBNX-UKTHLTGXSA-N	-1	1	327.409	2.595	50	10		EFCAMM
COc1cccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCCC2)c1	ZINC000103674881	204085310	/nfs/dbraw/zinc/08/53/10/204085310.db2.gz	JCVAGZLMOZTQMN-FMQUCBEESA-N	-1	1	339.355	2.619	50	10		EFCAMM
COc1ccc(Br)c(C=C2SC(=S)[N-]C2=O)c1	ZINC000017111691	286269410	/nfs/dbraw/zinc/26/94/10/286269410.db2.gz	UFVOKTKHGRXOOS-UITAMQMPSA-N	-1	1	330.228	2.947	50	10		EFCAMM
CCN(CC)c1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-]	ZINC000004797571	276341462	/nfs/dbraw/zinc/34/14/62/276341462.db2.gz	PUXHYWAGXXEBMB-WQLSENKSSA-N	-1	1	337.426	2.930	50	10		EFCAMM
COc1cccc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1O	ZINC000000187788	471332330	/nfs/dbraw/zinc/33/23/30/471332330.db2.gz	LRKSOBWINIVCJU-GDBMZVCRSA-N	-1	1	338.363	2.570	50	10		EFCAMM
Cc1ccc(Sc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cc1	ZINC000000184302	471332951	/nfs/dbraw/zinc/33/29/51/471332951.db2.gz	IHPFDUOMBRKXKL-UHFFFAOYSA-N	-1	1	344.417	2.654	50	10		EFCAMM
Cc1cc(C=C2NC(=S)[N-]C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1	ZINC000000520080	471367278	/nfs/dbraw/zinc/36/72/78/471367278.db2.gz	CZRVOJDCKDDFGW-RIYZIHGNSA-N	-1	1	342.380	2.759	50	10		EFCAMM
O=C([O-])[C@@H](N=C1NC(=O)C(=Cc2ccco2)S1)C1CCCCC1	ZINC000001395031	471388870	/nfs/dbraw/zinc/38/88/70/471388870.db2.gz	NWJFNOJMQJWNSR-SRXBQZRASA-N	-1	1	334.397	2.873	50	10		EFCAMM
O=C1[N-]N(c2ccccc2)C(=O)C1=Cc1c[nH]nc1-c1ccccc1	ZINC000004576303	471469115	/nfs/dbraw/zinc/46/91/15/471469115.db2.gz	HVESFWCWMXTPTJ-LFIBNONCSA-N	-1	1	330.347	2.538	50	10		EFCAMM
COc1ccccc1N1CCN(Cc2cc([N+](=O)[O-])ccc2[O-])CC1	ZINC000004980918	471482052	/nfs/dbraw/zinc/48/20/52/471482052.db2.gz	CESNPMHIJHXYRN-UHFFFAOYSA-N	-1	1	343.383	2.631	50	10		EFCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@H]1CCCC[C@H]1C	ZINC000005347798	471501260	/nfs/dbraw/zinc/50/12/60/471501260.db2.gz	LXWCFTZNOKRFKB-YGRLFVJLSA-N	-1	1	345.395	2.750	50	10		EFCAMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1	ZINC000006276859	471538447	/nfs/dbraw/zinc/53/84/47/471538447.db2.gz	DYHMFJQMNDGTHW-NBVRZTHBSA-N	-1	1	333.391	2.748	50	10		EFCAMM
O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc([O-])c(O)c1	ZINC000013782380	471844551	/nfs/dbraw/zinc/84/45/51/471844551.db2.gz	QBJTWNQVNTYDIL-UHFFFAOYSA-N	-1	1	345.336	2.857	50	10		EFCAMM
C[C@H]1CN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCCC4)C[C@H](C)O1	ZINC000019793189	471984631	/nfs/dbraw/zinc/98/46/31/471984631.db2.gz	MYHOLLPXOSCRSS-STQMWFEESA-N	-1	1	343.423	2.987	50	10		EFCAMM
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c([O-])c1OC	ZINC000004098510	210119352	/nfs/dbraw/zinc/11/93/52/210119352.db2.gz	IMEYGBIXGJLUIS-UHFFFAOYSA-N	-1	1	330.292	2.594	50	10	biogenic,in-vitro	EFCAMM
O=C(CSc1nncc(-c2ccccc2)n1)c1ccc([O-])c(O)c1	ZINC000020120558	212104344	/nfs/dbraw/zinc/10/43/44/212104344.db2.gz	SKWHMWLQQUTSPO-UHFFFAOYSA-N	-1	1	339.376	2.925	50	10		EFCAMM
C[C@@H]1CN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)C[C@H](C)O1	ZINC000013388692	288208463	/nfs/dbraw/zinc/20/84/63/288208463.db2.gz	JBANBRGZVNVLOQ-TXEJJXNPSA-N	-1	1	329.396	2.597	50	10		EFCAMM
O=S(=O)([N-]c1cc(F)ccc1F)c1cccc2nsnc21	ZINC000000212923	471335617	/nfs/dbraw/zinc/33/56/17/471335617.db2.gz	CHBFGBZEJSKQCX-UHFFFAOYSA-N	-1	1	327.337	2.770	50	10		EFCAMM
O=c1cc(-c2cc3ccc([O-])cc3oc2=O)c2ccc(O)c(O)c2o1	ZINC000002131332	471403293	/nfs/dbraw/zinc/40/32/93/471403293.db2.gz	GVSITYBAGZWOBM-UHFFFAOYSA-N	-1	1	338.271	2.683	50	10	biogenic	EFCAMM
O=C1[N-]C(=S)S/C1=C/c1ccc(I)cc1	ZINC000006511948	471548452	/nfs/dbraw/zinc/54/84/52/471548452.db2.gz	LIRUBCDZKKWCPS-VMPITWQZSA-N	-1	1	347.202	2.780	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000017197571	471958788	/nfs/dbraw/zinc/95/87/88/471958788.db2.gz	OGSNVMZEXQIKCJ-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000017197571	471958792	/nfs/dbraw/zinc/95/87/92/471958792.db2.gz	OGSNVMZEXQIKCJ-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000017197571	471958795	/nfs/dbraw/zinc/95/87/95/471958795.db2.gz	OGSNVMZEXQIKCJ-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
Cc1nc2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2[nH]1	ZINC000044890660	472348547	/nfs/dbraw/zinc/34/85/47/472348547.db2.gz	HNQPQYDGKPLOPV-UHFFFAOYSA-N	-1	1	345.409	2.677	50	10		EFCAMM
CN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)[N-]C1=S	ZINC000004723778	210260231	/nfs/dbraw/zinc/26/02/31/210260231.db2.gz	IPQUULZPGLAGKV-FMIVXFBMSA-N	-1	1	344.417	2.687	50	10		EFCAMM
Cc1cc(C=C2NC(=O)[N-]C2=S)c(C)n1-c1ccc([N+](=O)[O-])cc1	ZINC000013799709	211641169	/nfs/dbraw/zinc/64/11/69/211641169.db2.gz	OMLRLVFEZMDUPO-ZSOIEALJSA-N	-1	1	342.380	2.983	50	10		EFCAMM
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)c1ccc([O-])c(O)c1	ZINC000000118483	471325067	/nfs/dbraw/zinc/32/50/67/471325067.db2.gz	WBAWUASZGVESNJ-HNNXBMFYSA-N	-1	1	344.319	2.600	50	10		EFCAMM
CCCOc1ccc2ccccc2c1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000002087110	471401405	/nfs/dbraw/zinc/40/14/05/471401405.db2.gz	DJJHHRLFGUEVLX-UHFFFAOYSA-N	-1	1	340.404	2.543	50	10		EFCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@H]1CCCC[C@@H]1C	ZINC000005347794	471501030	/nfs/dbraw/zinc/50/10/30/471501030.db2.gz	LXWCFTZNOKRFKB-HZMBPMFUSA-N	-1	1	345.395	2.750	50	10		EFCAMM
CCN(CC)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1	ZINC000016671367	471947718	/nfs/dbraw/zinc/94/77/18/471947718.db2.gz	QNUDEJRUCWPWBC-JXAWBTAJSA-N	-1	1	335.407	2.994	50	10		EFCAMM
Cc1ccc2nonc2c1S(=O)(=O)[N-]c1cc(F)ccc1F	ZINC000032579218	472443142	/nfs/dbraw/zinc/44/31/42/472443142.db2.gz	PSWNEUGVMPRIKE-UHFFFAOYSA-N	-1	1	325.296	2.610	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000000063056	209396020	/nfs/dbraw/zinc/39/60/20/209396020.db2.gz	CBSPOFZVCNWYHL-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000000063056	209396022	/nfs/dbraw/zinc/39/60/22/209396022.db2.gz	CBSPOFZVCNWYHL-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000000063056	209396027	/nfs/dbraw/zinc/39/60/27/209396027.db2.gz	CBSPOFZVCNWYHL-UHFFFAOYSA-N	-1	1	343.320	2.609	50	10		EFCAMM
COc1cc2c(cc1OC)CN(Cc1cc([N+](=O)[O-])ccc1[O-])CC2	ZINC000004988197	210351345	/nfs/dbraw/zinc/35/13/45/210351345.db2.gz	ZDDJLDSZWFYXBT-UHFFFAOYSA-N	-1	1	344.367	2.876	50	10		EFCAMM
COc1cccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1O	ZINC000000187779	471332366	/nfs/dbraw/zinc/33/23/66/471332366.db2.gz	LRKSOBWINIVCJU-HOCLYGCPSA-N	-1	1	338.363	2.570	50	10		EFCAMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1Cl	ZINC000002865966	471425517	/nfs/dbraw/zinc/42/55/17/471425517.db2.gz	RVFVLNWIWAOPHI-UHFFFAOYSA-N	-1	1	341.772	2.878	50	10		EFCAMM
COc1ccc2[nH]c(SCC(=O)c3ccc([O-])c(O)c3)nc2c1	ZINC000002876279	471426727	/nfs/dbraw/zinc/42/67/27/471426727.db2.gz	APROZIDTZCKCHQ-UHFFFAOYSA-N	-1	1	330.365	2.958	50	10		EFCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@@H]1CCCC[C@H]1C	ZINC000005347796	471500871	/nfs/dbraw/zinc/50/08/71/471500871.db2.gz	LXWCFTZNOKRFKB-QMTHXVAHSA-N	-1	1	345.395	2.750	50	10		EFCAMM
O=C1[N-]C(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1N1CCCC1	ZINC000005422913	471504856	/nfs/dbraw/zinc/50/48/56/471504856.db2.gz	IMLIOWVVMSTPBZ-WQLSENKSSA-N	-1	1	335.410	2.684	50	10		EFCAMM
O=C1[N-]C(=S)S/C1=C/c1cccc(I)c1	ZINC000006511686	471548223	/nfs/dbraw/zinc/54/82/23/471548223.db2.gz	KYOFFVFQSNLERJ-VMPITWQZSA-N	-1	1	347.202	2.780	50	10		EFCAMM
COc1cc(Br)c(O)c(C=C2SC(=S)[N-]C2=O)c1	ZINC000013563162	471832607	/nfs/dbraw/zinc/83/26/07/471832607.db2.gz	NEHKSLXTGXFCJD-BAQGIRSFSA-N	-1	1	346.227	2.652	50	10		EFCAMM
O=C1[N-]N(c2ccccc2)C(=O)C1=Cc1c[nH]nc1-c1ccccc1	ZINC000015799611	471917652	/nfs/dbraw/zinc/91/76/52/471917652.db2.gz	HVESFWCWMXTPTJ-WJDWOHSUSA-N	-1	1	330.347	2.538	50	10		EFCAMM
Cc1c(C)c2cc(Cl)c([O-])c(CN3CCN(C)CC3)c2oc1=O	ZINC000020266993	202036488	/nfs/dbraw/zinc/03/64/88/202036488.db2.gz	JUJFKRVAWMOIQY-UHFFFAOYSA-N	-1	1	336.819	2.516	50	10		EFCAMM
CCN1CCN(Cc2c([O-])c(Cl)cc3c(C)cc(=O)oc32)CC1	ZINC000019791730	212067984	/nfs/dbraw/zinc/06/79/84/212067984.db2.gz	AOPMQYFRYJEINB-UHFFFAOYSA-N	-1	1	336.819	2.598	50	10	biogenic	EFCAMM
COc1cc([N+](=O)[O-])cc(CN2CCN(c3ccccc3)CC2)c1[O-]	ZINC000004639247	471471250	/nfs/dbraw/zinc/47/12/50/471471250.db2.gz	PZBWPTNFLDEZBD-UHFFFAOYSA-N	-1	1	343.383	2.631	50	10		EFCAMM
Cn1c(SCC(=O)c2ccc([O-])c(O)c2)nnc1-c1cccs1	ZINC000005100673	471487022	/nfs/dbraw/zinc/48/70/22/471487022.db2.gz	KHIHWRMWIVRDBH-UHFFFAOYSA-N	-1	1	347.421	2.930	50	10		EFCAMM
Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@@H]1CCCC[C@@H]1C	ZINC000005347792	471500945	/nfs/dbraw/zinc/50/09/45/471500945.db2.gz	LXWCFTZNOKRFKB-IINYFYTJSA-N	-1	1	345.395	2.750	50	10		EFCAMM
O=C1[N-]C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)C(=O)N1	ZINC000005763911	471520118	/nfs/dbraw/zinc/52/01/18/471520118.db2.gz	KQVPKVGGMGVLLT-UHFFFAOYSA-N	-1	1	334.129	2.520	50	10		EFCAMM
O=C1[N-]C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1	ZINC000005763911	471520126	/nfs/dbraw/zinc/52/01/26/471520126.db2.gz	KQVPKVGGMGVLLT-UHFFFAOYSA-N	-1	1	334.129	2.520	50	10		EFCAMM
COc1ccc(-c2n[nH]cc2C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000017072259	471956597	/nfs/dbraw/zinc/95/65/97/471956597.db2.gz	NHRGDAUBQXLPBW-WUXMJOGZSA-N	-1	1	347.421	2.994	50	10		EFCAMM
CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)[N-]C1=S	ZINC000004724061	210259008	/nfs/dbraw/zinc/25/90/08/210259008.db2.gz	WTJVYPDRTUEWQK-XYOKQWHBSA-N	-1	1	346.795	2.857	50	10		EFCAMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(O)c(Cl)c2)c1	ZINC000004078525	210115498	/nfs/dbraw/zinc/11/54/98/210115498.db2.gz	JASNKLDWZAYCSW-UHFFFAOYSA-N	-1	1	328.733	2.755	50	10		EFCAMM
C[C@H]1CN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)C[C@H](C)O1	ZINC000019790372	290860531	/nfs/dbraw/zinc/86/05/31/290860531.db2.gz	JBANBRGZVNVLOQ-RYUDHWBXSA-N	-1	1	329.396	2.597	50	10		EFCAMM
CCN(C)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1	ZINC000000483158	471365113	/nfs/dbraw/zinc/36/51/13/471365113.db2.gz	ODIIAEVJXQJVDB-QGOAFFKASA-N	-1	1	335.407	2.913	50	10		EFCAMM
CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)ccc21	ZINC000002593520	471412838	/nfs/dbraw/zinc/41/28/38/471412838.db2.gz	DWRXCUWNJZTRFS-SDNWHVSQSA-N	-1	1	343.452	2.946	50	10		EFCAMM
O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCOCC3)c12	ZINC000217950320	241285112	/nfs/dbraw/zinc/28/51/12/241285112.db2.gz	OCABLKQAZCNYQQ-UHFFFAOYSA-N	-1	1	327.336	2.795	50	10	biogenic	EFCAMM
O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CC=Cc1ccco1	ZINC000002279977	296359258	/nfs/dbraw/zinc/35/92/58/296359258.db2.gz	CIQCFFLSRVUSAB-QXAPVUDZSA-N	-1	1	330.409	2.795	50	10		EFCAMM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1	ZINC000000361581	471350552	/nfs/dbraw/zinc/35/05/52/471350552.db2.gz	DYHMFJQMNDGTHW-JXAWBTAJSA-N	-1	1	333.391	2.748	50	10		EFCAMM
Cn1cccc1C=C1C(=O)[N-]C(=S)N(Cc2ccc(F)cc2)C1=O	ZINC000017147493	471958082	/nfs/dbraw/zinc/95/80/82/471958082.db2.gz	LBIKHEQYPNHVFY-ZROIWOOFSA-N	-1	1	343.383	2.831	50	10		EFCAMM
CC[C@@H](C)N1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000000316117	1303040044	/nfs/dbraw/zinc/04/00/44/1303040044.db2.gz	GIMVWDZKPLKMMM-SEEODLKFSA-N	-1	1	327.409	2.593	50	10		EFCAMM
CC[C@H](C)N1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000000316119	1303040100	/nfs/dbraw/zinc/04/01/00/1303040100.db2.gz	GIMVWDZKPLKMMM-XNFYSYIQSA-N	-1	1	327.409	2.593	50	10		EFCAMM
CC(=O)Nc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1	ZINC000032099689	472416298	/nfs/dbraw/zinc/41/62/98/472416298.db2.gz	GSGDMQAZMDOZEE-WQRHYEAKSA-N	-1	1	349.390	2.723	50	10		EFCAMM