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(C)Cn1c2c(c(=O)[n-]c1=S)[C@@](NP(=O)(OCC)OCC)(C(F)(F)F)C(=O)N2	ZINC000012411276	518640613	/nfs/dbraw/zinc/64/06/13/518640613.db2.gz	XURBWTGJOLHRHK-AWEZNQCLSA-N	-1	1	456.383	2.962	50	30		JFEAMM
CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC(=O)c1ccc(OC)cc1	ZINC000016115033	520639310	/nfs/dbraw/zinc/63/93/10/520639310.db2.gz	QPRGVAXITRGLQU-KCDOPAPYSA-N	-1	1	471.491	2.709	50	30		JFEAMM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)c([O-])c1	ZINC000020309624	555766940	/nfs/dbraw/zinc/76/69/40/555766940.db2.gz	BCZHFGQUQOTMLE-NRFANRHFSA-N	-1	1	456.495	2.558	50	30		JFEAMM
COc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)cc2Cl)cc1	ZINC000015857377	556025198	/nfs/dbraw/zinc/02/51/98/556025198.db2.gz	XPHNPNSGCNNAOJ-YJCKXXIQSA-N	-1	1	461.883	2.964	50	30		JFEAMM
O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2cccc(Br)c2)c1	ZINC000013040980	556245466	/nfs/dbraw/zinc/24/54/66/556245466.db2.gz	IWQINVUPEVXPHV-UHFFFAOYSA-N	-1	1	458.359	2.721	50	30		JFEAMM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21	ZINC000106336468	569854065	/nfs/dbraw/zinc/85/40/65/569854065.db2.gz	AJSNFODMFXEQAY-JTDSTZFVSA-N	-1	1	498.413	2.679	50	30		JFEAMM
COC(=O)COc1ccc([C@H](CC(=O)OC)C2=C([O-])C(=O)c3ccccc3C2=O)cc1OC	ZINC000217929131	569882104	/nfs/dbraw/zinc/88/21/04/569882104.db2.gz	CXZAAMSRXSFAQI-INIZCTEOSA-N	-1	1	454.431	2.785	50	30	biogenic	JFEAMM
COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1	ZINC000102544993	130200363	/nfs/dbraw/zinc/20/03/63/130200363.db2.gz	ZTZUAEVEQXGTNU-MRJHHRETSA-N	-1	1	464.499	2.969	50	30		JFEAMM
CC(CCc1ccc2c(c1)OCO2)N=NC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000015188404	518473397	/nfs/dbraw/zinc/47/33/97/518473397.db2.gz	YKHVUZBACUBZFM-HUHXJTTESA-N	-1	1	482.518	2.802	50	30		JFEAMM
C=CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)C1(c3ccccc3)CC1)C2	ZINC000012218396	518959902	/nfs/dbraw/zinc/95/99/02/518959902.db2.gz	BZJWZLLRBYKFPP-UHFFFAOYSA-N	-1	1	460.577	2.616	50	30		JFEAMM
C=CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1c(F)cccc1Cl)C2	ZINC000011910387	518959922	/nfs/dbraw/zinc/95/99/22/518959922.db2.gz	PFIKIZICHMSYEN-UHFFFAOYSA-N	-1	1	486.974	2.919	50	30		JFEAMM
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000002979253	519126879	/nfs/dbraw/zinc/12/68/79/519126879.db2.gz	DYNWVEMNMYMQCS-GZTJUZNOSA-N	-1	1	452.488	2.718	50	30		JFEAMM
COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Cl)c1OS(=O)(=O)c1ccccc1	ZINC000016115828	521987141	/nfs/dbraw/zinc/98/71/41/521987141.db2.gz	FXAUOTZUENVBRT-LKKXKRCMSA-N	-1	1	497.938	2.513	50	30		JFEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	ZINC000033497990	527637966	/nfs/dbraw/zinc/63/79/66/527637966.db2.gz	ASNZYIRQQUDECU-IXJMWADBSA-N	-1	1	467.912	2.504	50	30		JFEAMM
COc1ccc(C(=O)Oc2c(Cl)cc(/C=N\N=C3/NC(=O)C(CC(=O)[O-])S3)cc2OC)cc1	ZINC000006626783	554556322	/nfs/dbraw/zinc/55/63/22/554556322.db2.gz	AIAJXFSLIJIASV-VYPBGABDSA-N	-1	1	491.909	2.973	50	30		JFEAMM
C=CCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3cccc(OC)c3)c2)CC1	ZINC000013357148	555384084	/nfs/dbraw/zinc/38/40/84/555384084.db2.gz	WAUHSWVREBFDJY-UHFFFAOYSA-N	-1	1	457.552	2.650	50	30		JFEAMM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c([O-])c1	ZINC000020309585	555767073	/nfs/dbraw/zinc/76/70/73/555767073.db2.gz	HAWNNCYJYDMKTA-NRFANRHFSA-N	-1	1	486.521	2.567	50	30		JFEAMM
COc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020309850	555767616	/nfs/dbraw/zinc/76/76/16/555767616.db2.gz	CSQCCMOREBKERI-HSZRJFAPSA-N	-1	1	466.534	2.928	50	30		JFEAMM
C=CCN1C(=O)/C(=C\c2cc(I)c(OCC)c(OC)c2)C(=O)[N-]C1=S	ZINC000016688098	556151789	/nfs/dbraw/zinc/15/17/89/556151789.db2.gz	OLGLUPKGWCKTNK-XFFZJAGNSA-N	-1	1	472.304	2.511	50	30		JFEAMM
Cc1cc2c(cc1S(=O)(=O)[N-]c1cccc(C#N)c1)OCC(=O)N2Cc1noc(C2CC2)n1	ZINC000065022814	569649527	/nfs/dbraw/zinc/64/95/27/569649527.db2.gz	UTKWYEJVSDSJDY-UHFFFAOYSA-N	-1	1	465.491	2.854	50	30		JFEAMM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	ZINC000100910817	569775199	/nfs/dbraw/zinc/77/51/99/569775199.db2.gz	AJSNFODMFXEQAY-TXPKVOOTSA-N	-1	1	498.413	2.679	50	30		JFEAMM
COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1	ZINC000102545000	130200172	/nfs/dbraw/zinc/20/01/72/130200172.db2.gz	ZTZUAEVEQXGTNU-JBCNATCCSA-N	-1	1	464.499	2.969	50	30		JFEAMM
C/C(=N/N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000009680329	518449183	/nfs/dbraw/zinc/44/91/83/518449183.db2.gz	SWQOMGDFPOHHTE-RIWZNOJBSA-N	-1	1	460.537	2.582	50	30		JFEAMM
C=CCSc1nc(N)c(C(c2ccc([N+](=O)[O-])cc2)c2c(N)nc(SCC=C)[nH]c2=O)c(=O)[n-]1	ZINC000008426370	554581321	/nfs/dbraw/zinc/58/13/21/554581321.db2.gz	PXDZHJSLXJVKDX-UHFFFAOYSA-N	-1	1	499.578	2.662	50	30		JFEAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C=Nc2c[nH]c(=O)[nH]c2=O)cc1	ZINC000008985818	554849089	/nfs/dbraw/zinc/84/90/89/554849089.db2.gz	JLFOUTPPCBTPTF-AWQFTUOYSA-N	-1	1	463.313	2.686	50	30		JFEAMM
C=CCNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)CC1	ZINC000013352841	555381233	/nfs/dbraw/zinc/38/12/33/555381233.db2.gz	NHAALYOIMVHJFB-UHFFFAOYSA-N	-1	1	457.552	2.650	50	30		JFEAMM
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309303	555766019	/nfs/dbraw/zinc/76/60/19/555766019.db2.gz	FAYGRAWJLGIZCN-QHCPKHFHSA-N	-1	1	494.544	2.788	50	30		JFEAMM
COc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020309866	555767582	/nfs/dbraw/zinc/76/75/82/555767582.db2.gz	AOXJBPJPVOFTJU-HSZRJFAPSA-N	-1	1	466.534	2.928	50	30		JFEAMM
Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000020310480	555768770	/nfs/dbraw/zinc/76/87/70/555768770.db2.gz	HWWRKPCWYQUFIM-NRFANRHFSA-N	-1	1	467.478	2.519	50	30		JFEAMM
N#Cc1c[nH]nc1NCc1cc(I)cc(I)c1[O-]	ZINC000012428282	555979596	/nfs/dbraw/zinc/97/95/96/555979596.db2.gz	CICSVCLUAXLEGT-UHFFFAOYSA-N	-1	1	466.020	2.808	50	30		JFEAMM
COC(=O)c1cccc(C#Cc2cccc([N-]S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2)c1	ZINC000012526120	555993991	/nfs/dbraw/zinc/99/39/91/555993991.db2.gz	IJSUCXWHXQWCFX-UHFFFAOYSA-N	-1	1	498.582	2.924	50	30		JFEAMM
O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1	ZINC000023243351	556033665	/nfs/dbraw/zinc/03/36/65/556033665.db2.gz	UQLOPJPZFUELKS-UHFFFAOYSA-N	-1	1	463.459	2.857	50	30		JFEAMM
CCCc1cc(=O)[n-]c(NC(=NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)n1	ZINC000018098892	556287370	/nfs/dbraw/zinc/28/73/70/556287370.db2.gz	ZDCLMKIIAYOMBP-OAHLLOKOSA-N	-1	1	472.505	2.814	50	30		JFEAMM
COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000102869339	569825828	/nfs/dbraw/zinc/82/58/28/569825828.db2.gz	GYQYBDPPSBEMEM-JBCNATCCSA-N	-1	1	480.498	2.675	50	30		JFEAMM
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000102869339	569825830	/nfs/dbraw/zinc/82/58/30/569825830.db2.gz	GYQYBDPPSBEMEM-JBCNATCCSA-N	-1	1	480.498	2.675	50	30		JFEAMM
NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102872107	569825959	/nfs/dbraw/zinc/82/59/59/569825959.db2.gz	ZDAJIHNLFSXDQP-LCPUNJGISA-N	-1	1	479.470	2.869	50	30		JFEAMM
COC(=O)CC(c1cc2cc3c(cc2[nH]c1=O)OCCO3)=C1C(=O)c2ccccc2C(O)=C1[O-]	ZINC000217838213	569881865	/nfs/dbraw/zinc/88/18/65/569881865.db2.gz	IRAWNBIIHMQZJY-OAHLLOKOSA-N	-1	1	461.426	2.837	50	30	biogenic	JFEAMM
C=CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc3ccccc3o1)C2	ZINC000012035754	518959687	/nfs/dbraw/zinc/95/96/87/518959687.db2.gz	GHLBJZOGUTXOHF-UHFFFAOYSA-N	-1	1	460.533	2.944	50	30		JFEAMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N=C4CCCCCN4)cc3)ccc21	ZINC000015245366	519633215	/nfs/dbraw/zinc/63/32/15/519633215.db2.gz	JUXQZTMVBDSXTJ-UHFFFAOYSA-N	-1	1	490.607	2.647	50	30		JFEAMM
CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OS(=O)(=O)c1ccc(C)cc1	ZINC000016115062	520639565	/nfs/dbraw/zinc/63/95/65/520639565.db2.gz	FYYASVWZAJIGKE-YPKZHZFPSA-N	-1	1	491.547	2.558	50	30		JFEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)NC1=O	ZINC000033497984	527631801	/nfs/dbraw/zinc/63/18/01/527631801.db2.gz	ZZTZRTDSZWXDPU-VYXQJKENSA-N	-1	1	467.912	2.504	50	30		JFEAMM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c([O-])c1	ZINC000020309583	555767006	/nfs/dbraw/zinc/76/70/06/555767006.db2.gz	HAWNNCYJYDMKTA-OAQYLSRUSA-N	-1	1	486.521	2.567	50	30		JFEAMM
Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000020310478	555768793	/nfs/dbraw/zinc/76/87/93/555768793.db2.gz	HWWRKPCWYQUFIM-OAQYLSRUSA-N	-1	1	467.478	2.519	50	30		JFEAMM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21	ZINC000100910821	569775207	/nfs/dbraw/zinc/77/52/07/569775207.db2.gz	AJSNFODMFXEQAY-FRQCXROJSA-N	-1	1	498.413	2.679	50	30		JFEAMM
O=C([N-]CCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCO	ZINC000102055241	569809207	/nfs/dbraw/zinc/80/92/07/569809207.db2.gz	WZSFMEGIWLLSGG-UHFFFAOYSA-N	-1	1	488.416	2.865	50	30		JFEAMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCCCCC(=O)[O-])C1=O)O2	ZINC000253412090	570097842	/nfs/dbraw/zinc/09/78/42/570097842.db2.gz	PVAOTRLYHPZCMC-SKELBMGJSA-N	-1	1	457.479	2.803	50	30	biogenic	JFEAMM
C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)C1	ZINC000021706785	518929825	/nfs/dbraw/zinc/92/98/25/518929825.db2.gz	YSSBQLPXKZCZCN-IBGZPJMESA-N	-1	1	484.578	2.600	50	30		JFEAMM
CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC(=O)c1ccc(OC)cc1	ZINC000016115031	520639936	/nfs/dbraw/zinc/63/99/36/520639936.db2.gz	QPRGVAXITRGLQU-BYWZACNXSA-N	-1	1	471.491	2.709	50	30		JFEAMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000003226175	525484634	/nfs/dbraw/zinc/48/46/34/525484634.db2.gz	ZGVAXKFFAQSDNG-UHFFFAOYSA-N	-1	1	482.521	2.907	50	30		JFEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000003226175	525484642	/nfs/dbraw/zinc/48/46/42/525484642.db2.gz	ZGVAXKFFAQSDNG-UHFFFAOYSA-N	-1	1	482.521	2.907	50	30		JFEAMM
N#Cc1c(N)n[nH]c1CCCCCNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1	ZINC000009377085	555138325	/nfs/dbraw/zinc/13/83/25/555138325.db2.gz	IUDGLXJPIOEUTH-UHFFFAOYSA-N	-1	1	470.530	2.946	50	30		JFEAMM
COc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020309847	555767429	/nfs/dbraw/zinc/76/74/29/555767429.db2.gz	CSQCCMOREBKERI-QHCPKHFHSA-N	-1	1	466.534	2.928	50	30		JFEAMM
NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102872111	569825968	/nfs/dbraw/zinc/82/59/68/569825968.db2.gz	ZDAJIHNLFSXDQP-GOBJLOIFSA-N	-1	1	479.470	2.869	50	30		JFEAMM
N#Cc1ccccc1NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000003251769	194251945	/nfs/dbraw/zinc/25/19/45/194251945.db2.gz	MFNSFMXZBRWVFY-UHFFFAOYSA-N	-1	1	493.497	2.926	50	30		JFEAMM
CCCCNC(O)=NS(=O)(=O)c1ccc([N-]c2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000022589851	520554934	/nfs/dbraw/zinc/55/49/34/520554934.db2.gz	PQEHMRPJOSVODG-UHFFFAOYSA-N	-1	1	479.431	2.775	50	30		JFEAMM
CCN(CC)S(=O)(=O)c1ccc([N-]N=C2c3cc([N+](=O)[O-])ccc3NC2=O)c([N+](=O)[O-])c1	ZINC000009509674	520798483	/nfs/dbraw/zinc/79/84/83/520798483.db2.gz	BWLCGZIHMFJFOI-UHFFFAOYSA-N	-1	1	462.444	2.951	50	30		JFEAMM
COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000009411184	522920408	/nfs/dbraw/zinc/92/04/08/522920408.db2.gz	KLGMMDCHULSORK-OAQYLSRUSA-N	-1	1	480.498	2.831	50	30		JFEAMM
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000009411184	522920417	/nfs/dbraw/zinc/92/04/17/522920417.db2.gz	KLGMMDCHULSORK-OAQYLSRUSA-N	-1	1	480.498	2.831	50	30		JFEAMM
O=S(=O)([N-]c1cccc(C#Cc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000012560690	556052971	/nfs/dbraw/zinc/05/29/71/556052971.db2.gz	ZNYGVPROLMBWBK-UHFFFAOYSA-N	-1	1	482.583	2.908	50	30		JFEAMM
C=CCn1c(Cc2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)n[n-]c1=S	ZINC000026042532	556240215	/nfs/dbraw/zinc/24/02/15/556240215.db2.gz	IEYLWNSKPQERBU-UHFFFAOYSA-N	-1	1	453.553	2.982	50	30		JFEAMM
COc1ccc(-n2c([O-])c(C=Nc3ccc(I)cc3)c(=O)[nH]c2=O)cc1	ZINC000105992973	569853637	/nfs/dbraw/zinc/85/36/37/569853637.db2.gz	VBQXIBOGQJHWAB-KEBDBYFISA-N	-1	1	463.231	2.595	50	30		JFEAMM
C/C(=N/N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000009680330	518448011	/nfs/dbraw/zinc/44/80/11/518448011.db2.gz	SWQOMGDFPOHHTE-VYZAVGSRSA-N	-1	1	460.537	2.582	50	30		JFEAMM
COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc(Cl)c1OS(=O)(=O)c1ccccc1	ZINC000002918076	521986794	/nfs/dbraw/zinc/98/67/94/521986794.db2.gz	FXAUOTZUENVBRT-SBUZPKSBSA-N	-1	1	497.938	2.513	50	30		JFEAMM
Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000020309318	555766078	/nfs/dbraw/zinc/76/60/78/555766078.db2.gz	MYOHHQBZSMKRSS-JOCHJYFZSA-N	-1	1	481.505	2.909	50	30		JFEAMM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c([O-])c1	ZINC000020309622	555766962	/nfs/dbraw/zinc/76/69/62/555766962.db2.gz	BCZHFGQUQOTMLE-OAQYLSRUSA-N	-1	1	456.495	2.558	50	30		JFEAMM
COc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020309863	555767760	/nfs/dbraw/zinc/76/77/60/555767760.db2.gz	AOXJBPJPVOFTJU-QHCPKHFHSA-N	-1	1	466.534	2.928	50	30		JFEAMM
C=CCn1c(Cc2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)n[n-]c1=S	ZINC000026092282	556240954	/nfs/dbraw/zinc/24/09/54/556240954.db2.gz	ZQAJJUXXPKBREW-UHFFFAOYSA-N	-1	1	455.573	2.800	50	30		JFEAMM
CCCn1c(=O)[nH]c(=O)c2cc(C([O-])=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)cnc21	ZINC000103243644	569833986	/nfs/dbraw/zinc/83/39/86/569833986.db2.gz	AGUGZEJDYXFNHW-ZDUSSCGKSA-N	-1	1	460.277	2.763	50	30		JFEAMM
Cc1cc(=O)oc2c(/C=N/CC(O)C/N=C/c3c(O)ccc4c(C)cc(=O)oc34)c([O-])ccc12	ZINC000334160348	570184638	/nfs/dbraw/zinc/18/46/38/570184638.db2.gz	BNGMJGHEDSQUSB-LYXAAFRTSA-N	-1	1	462.458	2.826	50	30		JFEAMM
C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc(OC)c3)cc2)C1	ZINC000021706831	195319625	/nfs/dbraw/zinc/31/96/25/195319625.db2.gz	XPVLXWCHVDDISH-SFHVURJKSA-N	-1	1	457.552	2.650	50	30		JFEAMM
COc1c(Br)cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1Br	ZINC000009299704	521776496	/nfs/dbraw/zinc/77/64/96/521776496.db2.gz	SOZRDDUWPFEDBB-GCEKQTQWSA-N	-1	1	465.123	2.616	50	30		JFEAMM
Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000020309321	555765998	/nfs/dbraw/zinc/76/59/98/555765998.db2.gz	MYOHHQBZSMKRSS-QFIPXVFZSA-N	-1	1	481.505	2.909	50	30		JFEAMM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C	ZINC000020310103	555768053	/nfs/dbraw/zinc/76/80/53/555768053.db2.gz	IKTCCNWVSKATBH-QFIPXVFZSA-N	-1	1	451.523	2.705	50	30		JFEAMM
COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000020310520	555769301	/nfs/dbraw/zinc/76/93/01/555769301.db2.gz	HUBFJYBRQSWHCY-HSZRJFAPSA-N	-1	1	482.533	2.628	50	30		JFEAMM
C=CCn1c(Cc2csc(NC(=O)CN3c4ccccc4O[C@H](C)C3=O)n2)n[n-]c1=S	ZINC000023041915	556001479	/nfs/dbraw/zinc/00/14/79/556001479.db2.gz	VUGRKYZAPSVCDM-GFCCVEGCSA-N	-1	1	456.553	2.927	50	30		JFEAMM
Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccc(Cl)cc23)NC([O-])=CSc2n[nH]c(N)n2)n1	ZINC000018088295	556285928	/nfs/dbraw/zinc/28/59/28/556285928.db2.gz	QESAURKDFGOBON-UHFFFAOYSA-N	-1	1	499.004	2.848	50	30		JFEAMM
COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000102869342	569825781	/nfs/dbraw/zinc/82/57/81/569825781.db2.gz	GYQYBDPPSBEMEM-MRJHHRETSA-N	-1	1	480.498	2.675	50	30		JFEAMM
COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000102869342	569825783	/nfs/dbraw/zinc/82/57/83/569825783.db2.gz	GYQYBDPPSBEMEM-MRJHHRETSA-N	-1	1	480.498	2.675	50	30		JFEAMM
C=CCc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2OC)c(OC)c1	ZINC000002977708	519138336	/nfs/dbraw/zinc/13/83/36/519138336.db2.gz	TWLZZRMSZNNXDL-UHFFFAOYSA-N	-1	1	468.531	2.804	50	30		JFEAMM
COC(=O)c1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN(C)C)cc1	ZINC000020309145	555765612	/nfs/dbraw/zinc/76/56/12/555765612.db2.gz	KATJJXYFCGMLET-IBGZPJMESA-N	-1	1	458.898	2.972	50	30		JFEAMM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C	ZINC000020310100	555768140	/nfs/dbraw/zinc/76/81/40/555768140.db2.gz	IKTCCNWVSKATBH-JOCHJYFZSA-N	-1	1	451.523	2.705	50	30		JFEAMM
COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1OC	ZINC000020310514	555768718	/nfs/dbraw/zinc/76/87/18/555768718.db2.gz	RIINDHDMIKSDAS-JOCHJYFZSA-N	-1	1	482.533	2.628	50	30		JFEAMM
C=CCn1c(Cc2csc(NC(=O)CCN3C(=O)c4ccccc4C3=O)n2)n[n-]c1=S	ZINC000032760792	556488169	/nfs/dbraw/zinc/48/81/69/556488169.db2.gz	UPLKBLAQQWKAQS-UHFFFAOYSA-N	-1	1	454.537	2.799	50	30		JFEAMM
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCN(CCC#N)CC2)c(C(=O)[O-])c1	ZINC000032961678	556578712	/nfs/dbraw/zinc/57/87/12/556578712.db2.gz	TUGSCYIKZAQRMW-UHFFFAOYSA-N	-1	1	478.958	2.883	50	30		JFEAMM
CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cccc(C#N)c4)c(C)cc32)no1	ZINC000065022697	569649430	/nfs/dbraw/zinc/64/94/30/569649430.db2.gz	QELNOCZIQRMFHN-UHFFFAOYSA-N	-1	1	453.480	2.539	50	30		JFEAMM
N=C1NC(=Cc2cc(I)cc(I)c2[O-])C(=O)S1	ZINC000100570659	569764960	/nfs/dbraw/zinc/76/49/60/569764960.db2.gz	WJCKEBGGSQWGCP-UQCOIBPSSA-N	-1	1	472.045	2.740	50	30		JFEAMM
C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)[N-]CCc3ccccc3)c2C(=O)OC)C1	ZINC000012330156	518694410	/nfs/dbraw/zinc/69/44/10/518694410.db2.gz	QEJRFOWKMRBGRI-UHFFFAOYSA-N	-1	1	462.593	2.907	50	30		JFEAMM
C=CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(Cl)c1)C2	ZINC000014964655	518958607	/nfs/dbraw/zinc/95/86/07/518958607.db2.gz	FOXMZCYJPHCSLL-UHFFFAOYSA-N	-1	1	454.957	2.851	50	30		JFEAMM
COC(=O)[C@]1(N2CCOCC2)C(C(=O)c2ccc(Cl)cc2)=C([O-])C(=O)N1c1ccccc1	ZINC000013810429	524015230	/nfs/dbraw/zinc/01/52/30/524015230.db2.gz	JOMBKMPTSWUTPN-QHCPKHFHSA-N	-1	1	456.882	2.583	50	30		JFEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)NC1=O	ZINC000033497986	527637439	/nfs/dbraw/zinc/63/74/39/527637439.db2.gz	ZZTZRTDSZWXDPU-IXJMWADBSA-N	-1	1	467.912	2.504	50	30		JFEAMM
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OC)c2)C(=O)[N-]C1=S	ZINC000000683802	553755209	/nfs/dbraw/zinc/75/52/09/553755209.db2.gz	OLGLUPKGWCKTNK-YRNVUSSQSA-N	-1	1	472.304	2.511	50	30		JFEAMM
COC(=O)[C@@]1(N2CCOCC2)C(C(=O)c2ccc(Cl)cc2)=C([O-])C(=O)N1c1ccccc1	ZINC000020025582	555603509	/nfs/dbraw/zinc/60/35/09/555603509.db2.gz	JOMBKMPTSWUTPN-HSZRJFAPSA-N	-1	1	456.882	2.583	50	30		JFEAMM
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309306	555766072	/nfs/dbraw/zinc/76/60/72/555766072.db2.gz	FAYGRAWJLGIZCN-HSZRJFAPSA-N	-1	1	494.544	2.788	50	30		JFEAMM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)c([O-])c1	ZINC000020309579	555766880	/nfs/dbraw/zinc/76/68/80/555766880.db2.gz	QPSFCJLOGWSPFL-HXUWFJFHSA-N	-1	1	456.495	2.558	50	30		JFEAMM
Cc1cc2c(cc1S(=O)(=O)[N-]c1ccc(C#N)cc1)OCC(=O)N2Cc1noc(C2CC2)n1	ZINC000065022803	569649626	/nfs/dbraw/zinc/64/96/26/569649626.db2.gz	WJEKSVPELTYMIF-UHFFFAOYSA-N	-1	1	465.491	2.854	50	30		JFEAMM
CCCn1c(=O)[nH]c(=O)c2cc(C([O-])=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)cnc21	ZINC000103243641	569833982	/nfs/dbraw/zinc/83/39/82/569833982.db2.gz	AGUGZEJDYXFNHW-CYBMUJFWSA-N	-1	1	460.277	2.763	50	30		JFEAMM
COC(=O)CC(c1cc2cc3c(cc2[nH]c1=O)OCCO3)=C1C(=O)c2ccccc2C(O)=C1[O-]	ZINC000217838130	569881830	/nfs/dbraw/zinc/88/18/30/569881830.db2.gz	IRAWNBIIHMQZJY-HNNXBMFYSA-N	-1	1	461.426	2.837	50	30	biogenic	JFEAMM
O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000012660777	195080629	/nfs/dbraw/zinc/08/06/29/195080629.db2.gz	QFWFBBDXNDMEKB-UHFFFAOYSA-N	-1	1	458.359	2.721	50	30		JFEAMM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1	ZINC000009495290	518819667	/nfs/dbraw/zinc/81/96/67/518819667.db2.gz	VQDAQZJZQGXLKP-GOSISDBHSA-N	-1	1	467.547	2.818	50	30		JFEAMM
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000009260172	518823830	/nfs/dbraw/zinc/82/38/30/518823830.db2.gz	WYHPWVUVZPPQDQ-XYOKQWHBSA-N	-1	1	486.331	2.901	50	30		JFEAMM
C=CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(Cl)cc1)C2	ZINC000011839624	518959287	/nfs/dbraw/zinc/95/92/87/518959287.db2.gz	MJRDHENTTARRBR-UHFFFAOYSA-N	-1	1	454.957	2.851	50	30		JFEAMM
C=CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)c(Cl)c1)C2	ZINC000012279957	518959984	/nfs/dbraw/zinc/95/99/84/518959984.db2.gz	XJYVTHOLMITQAU-UHFFFAOYSA-N	-1	1	472.947	2.990	50	30		JFEAMM
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000009311399	519123898	/nfs/dbraw/zinc/12/38/98/519123898.db2.gz	OUOUIGTUCVMDKL-WQRHYEAKSA-N	-1	1	482.514	2.727	50	30		JFEAMM
CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OS(=O)(=O)c1ccc(C)cc1	ZINC000016115060	520639668	/nfs/dbraw/zinc/63/96/68/520639668.db2.gz	FYYASVWZAJIGKE-FNLSEGDXSA-N	-1	1	491.547	2.558	50	30		JFEAMM
O=S(=O)(N=C1CCCCCN1)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1	ZINC000016154863	527161196	/nfs/dbraw/zinc/16/11/96/527161196.db2.gz	HJCKRKWPLUNOPG-UHFFFAOYSA-N	-1	1	479.580	2.900	50	30		JFEAMM
COC(=O)c1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCN(C)C)cc1	ZINC000020309147	555765721	/nfs/dbraw/zinc/76/57/21/555765721.db2.gz	KATJJXYFCGMLET-LJQANCHMSA-N	-1	1	458.898	2.972	50	30		JFEAMM
Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)c3ccccc32)cc1	ZINC000015857618	556025202	/nfs/dbraw/zinc/02/52/02/556025202.db2.gz	FKQARQRLYBWHHQ-NMONLQQWSA-N	-1	1	470.532	2.583	50	30		JFEAMM
O=S(=O)([N-]c1cccc(C#Cc2cccs2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000012560628	556052529	/nfs/dbraw/zinc/05/25/29/556052529.db2.gz	UBCJADRUWBOYOE-UHFFFAOYSA-N	-1	1	488.612	2.970	50	30		JFEAMM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21	ZINC000100910819	569775228	/nfs/dbraw/zinc/77/52/28/569775228.db2.gz	AJSNFODMFXEQAY-FCEWJHQRSA-N	-1	1	498.413	2.679	50	30		JFEAMM
COc1ccc(-n2c([O-])c(C=Nc3ccccc3I)c(=O)[nH]c2=O)cc1	ZINC000104980633	569847748	/nfs/dbraw/zinc/84/77/48/569847748.db2.gz	VLGFRSDMDPDAEJ-KEBDBYFISA-N	-1	1	463.231	2.595	50	30		JFEAMM
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)C1	ZINC000021706782	518919418	/nfs/dbraw/zinc/91/94/18/518919418.db2.gz	YSSBQLPXKZCZCN-LJQANCHMSA-N	-1	1	484.578	2.600	50	30		JFEAMM
C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC	ZINC000016195411	519005641	/nfs/dbraw/zinc/00/56/41/519005641.db2.gz	ROEJFHUYLWFZPP-WQLSENKSSA-N	-1	1	484.315	2.677	50	30		JFEAMM
Cc1ccc(Nc2nc(=NN=Cc3ccc([O-])c([N+](=O)[O-])c3)nc(N3CCOCC3)[nH]2)cc1	ZINC000015133348	525328148	/nfs/dbraw/zinc/32/81/48/525328148.db2.gz	FTJBPRXYYQKFBT-LPYMAVHISA-N	-1	1	450.459	2.820	50	30		JFEAMM
N#Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)c1	ZINC000046145619	526724052	/nfs/dbraw/zinc/72/40/52/526724052.db2.gz	LEJOCDPQAZRVRC-UHFFFAOYSA-N	-1	1	465.491	2.935	50	30		JFEAMM
C=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2o1	ZINC000002623435	554247405	/nfs/dbraw/zinc/24/74/05/554247405.db2.gz	AUYFYJHBYKZKIJ-UHFFFAOYSA-N	-1	1	476.536	2.741	50	30		JFEAMM
Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000020310475	555768758	/nfs/dbraw/zinc/76/87/58/555768758.db2.gz	BSALFHSSODVIPU-NRFANRHFSA-N	-1	1	467.478	2.519	50	30		JFEAMM
Cc1ccc([O-])c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000020310471	555768918	/nfs/dbraw/zinc/76/89/18/555768918.db2.gz	BSALFHSSODVIPU-OAQYLSRUSA-N	-1	1	467.478	2.519	50	30		JFEAMM
COc1ccc(C(=O)Oc2c(Cl)cc(/C=N\N=C3/NC(=O)C(CC(=O)[O-])S3)cc2OC)cc1	ZINC000016115805	556126521	/nfs/dbraw/zinc/12/65/21/556126521.db2.gz	AIAJXFSLIJIASV-GENGVREBSA-N	-1	1	491.909	2.973	50	30		JFEAMM
C=CCn1c(Cc2csc(NC(=O)c3cc(S(=O)(=O)NC)ccc3C)n2)n[n-]c1=S	ZINC000030689086	556370160	/nfs/dbraw/zinc/37/01/60/556370160.db2.gz	NHIYPIXZXISZFP-UHFFFAOYSA-N	-1	1	464.598	2.643	50	30		JFEAMM
COc1ccc(-n2c([O-])c(C=Nc3ccc(I)c(C)c3)c(=O)[nH]c2=O)cc1	ZINC000104980640	569847805	/nfs/dbraw/zinc/84/78/05/569847805.db2.gz	IXRZYFKLEWPURY-UFFVCSGVSA-N	-1	1	477.258	2.904	50	30		JFEAMM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C21	ZINC000106336476	569854042	/nfs/dbraw/zinc/85/40/42/569854042.db2.gz	XQLGFDHONDELJD-JTDSTZFVSA-N	-1	1	499.306	2.967	50	30		JFEAMM
COC(=O)COc1ccc([C@@H](CC(=O)OC)C2=C([O-])C(=O)c3ccccc3C2=O)cc1OC	ZINC000217929044	569882144	/nfs/dbraw/zinc/88/21/44/569882144.db2.gz	CXZAAMSRXSFAQI-MRXNPFEDSA-N	-1	1	454.431	2.785	50	30	biogenic	JFEAMM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1	ZINC000009495287	518818759	/nfs/dbraw/zinc/81/87/59/518818759.db2.gz	VQDAQZJZQGXLKP-SFHVURJKSA-N	-1	1	467.547	2.818	50	30		JFEAMM
C=CCN1C(=O)/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C(=O)[N-]C1=S	ZINC000009260174	518824113	/nfs/dbraw/zinc/82/41/13/518824113.db2.gz	SMPBGSAGVUBLNN-KPKJPENVSA-N	-1	1	486.331	2.900	50	30		JFEAMM
COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000009411185	522956280	/nfs/dbraw/zinc/95/62/80/522956280.db2.gz	KLGMMDCHULSORK-NRFANRHFSA-N	-1	1	480.498	2.831	50	30		JFEAMM
COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	ZINC000009411185	522956289	/nfs/dbraw/zinc/95/62/89/522956289.db2.gz	KLGMMDCHULSORK-NRFANRHFSA-N	-1	1	480.498	2.831	50	30		JFEAMM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2OC)c([O-])c1	ZINC000020309580	555767107	/nfs/dbraw/zinc/76/71/07/555767107.db2.gz	QPSFCJLOGWSPFL-FQEVSTJZSA-N	-1	1	456.495	2.558	50	30		JFEAMM
COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000020310518	555769231	/nfs/dbraw/zinc/76/92/31/555769231.db2.gz	HUBFJYBRQSWHCY-QHCPKHFHSA-N	-1	1	482.533	2.628	50	30		JFEAMM
COc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)cc2Cl)cc1	ZINC000015857380	556025248	/nfs/dbraw/zinc/02/52/48/556025248.db2.gz	XPHNPNSGCNNAOJ-CPHRPENTSA-N	-1	1	461.883	2.964	50	30		JFEAMM
Cc1ccc(Nc2nc(=NN=Cc3ccc([O-])c([N+](=O)[O-])c3)nc(N3CCOCC3)[nH]2)cc1	ZINC000252603727	570085335	/nfs/dbraw/zinc/08/53/35/570085335.db2.gz	FTJBPRXYYQKFBT-UHFFFAOYSA-N	-1	1	450.459	2.820	50	30		JFEAMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCCCC(=O)[O-])C1=O)O2	ZINC000253412089	570097839	/nfs/dbraw/zinc/09/78/39/570097839.db2.gz	PVAOTRLYHPZCMC-JYFCICGUSA-N	-1	1	457.479	2.803	50	30	biogenic	JFEAMM
CCN(Cc1ccccc1)C(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)CCC#N)cc2c1=O	ZINC000006181047	521369557	/nfs/dbraw/zinc/36/95/57/521369557.db2.gz	RGVBRHAPYVLDDO-UHFFFAOYSA-N	-1	1	452.536	2.725	50	30		JFEAMM
COc1c(Br)cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1Br	ZINC000009299703	521776138	/nfs/dbraw/zinc/77/61/38/521776138.db2.gz	SOZRDDUWPFEDBB-BFWYJWDPSA-N	-1	1	465.123	2.616	50	30		JFEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	ZINC000033497988	527631338	/nfs/dbraw/zinc/63/13/38/527631338.db2.gz	ASNZYIRQQUDECU-VYXQJKENSA-N	-1	1	467.912	2.504	50	30		JFEAMM
Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C3/NC(=O)C(CC(=O)[O-])S3)c3ccccc32)cc1	ZINC000002891977	554409133	/nfs/dbraw/zinc/40/91/33/554409133.db2.gz	FKQARQRLYBWHHQ-QPHXDFOYSA-N	-1	1	470.532	2.583	50	30		JFEAMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCC2)cc1	ZINC000095841942	569729179	/nfs/dbraw/zinc/72/91/79/569729179.db2.gz	ZZHHKWKKXLLGEN-UHFFFAOYSA-N	-1	1	456.549	2.748	50	30		JFEAMM
NC(=O)c1ccccc1NC(=O)C([O-])=CC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1	ZINC000100721705	569767737	/nfs/dbraw/zinc/76/77/37/569767737.db2.gz	JYTYXJQSDPJVSA-UHFFFAOYSA-N	-1	1	481.464	2.785	50	30		JFEAMM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]21	ZINC000100910816	569775224	/nfs/dbraw/zinc/77/52/24/569775224.db2.gz	AJSNFODMFXEQAY-BXWFABGCSA-N	-1	1	498.413	2.679	50	30		JFEAMM
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc(OC)c3)cc2)C1	ZINC000021706827	195319494	/nfs/dbraw/zinc/31/94/94/195319494.db2.gz	XPVLXWCHVDDISH-GOSISDBHSA-N	-1	1	457.552	2.650	50	30		JFEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1	ZINC000003312843	520554511	/nfs/dbraw/zinc/55/45/11/520554511.db2.gz	VBQCOHCUZCVMAG-UHFFFAOYSA-N	-1	1	450.473	2.848	50	30		JFEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1	ZINC000003312843	520554523	/nfs/dbraw/zinc/55/45/23/520554523.db2.gz	VBQCOHCUZCVMAG-UHFFFAOYSA-N	-1	1	450.473	2.848	50	30		JFEAMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)cc1	ZINC000046145617	526665346	/nfs/dbraw/zinc/66/53/46/526665346.db2.gz	NVDRPMBLWOZBFJ-UHFFFAOYSA-N	-1	1	465.491	2.935	50	30		JFEAMM
C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)[N-]C1=S	ZINC000001140221	553915659	/nfs/dbraw/zinc/91/56/59/553915659.db2.gz	OZWZEOIFZHNFGL-RVDMUPIBSA-N	-1	1	463.300	2.895	50	30		JFEAMM
COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1OC	ZINC000020310510	555768895	/nfs/dbraw/zinc/76/88/95/555768895.db2.gz	RIINDHDMIKSDAS-QFIPXVFZSA-N	-1	1	482.533	2.628	50	30		JFEAMM
COc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1Br	ZINC000012550144	556030923	/nfs/dbraw/zinc/03/09/23/556030923.db2.gz	XGNVYYWSDGJOSS-UHFFFAOYSA-N	-1	1	488.385	2.729	50	30		JFEAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1OC	ZINC000013040790	556244791	/nfs/dbraw/zinc/24/47/91/556244791.db2.gz	GFTQCRNVFQSWBZ-UHFFFAOYSA-N	-1	1	467.569	2.755	50	30		JFEAMM
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCN(CCC#N)CC2)cc1C(=O)[O-]	ZINC000033007008	569615157	/nfs/dbraw/zinc/61/51/57/569615157.db2.gz	VSVXPGZEOUGIEM-UHFFFAOYSA-N	-1	1	478.958	2.883	50	30		JFEAMM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	ZINC000100910824	569775185	/nfs/dbraw/zinc/77/51/85/569775185.db2.gz	XQLGFDHONDELJD-TXPKVOOTSA-N	-1	1	499.306	2.967	50	30		JFEAMM
COc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)cc1[N+](=O)[O-]	ZINC000102783865	130300462	/nfs/dbraw/zinc/30/04/62/130300462.db2.gz	YHMJVEPHKQNDHO-LSDHQDQOSA-N	-1	1	496.567	2.997	50	30		JFEAMM
C=C(C)Cn1c2c(c(=O)[n-]c1=S)[C@](NP(=O)(OCC)OCC)(C(F)(F)F)C(=O)N2	ZINC000012411275	518640180	/nfs/dbraw/zinc/64/01/80/518640180.db2.gz	XURBWTGJOLHRHK-CQSZACIVSA-N	-1	1	456.383	2.962	50	30		JFEAMM
C=CCn1c(Cc2csc(NC(=O)CN3c4ccccc4O[C@@H](C)C3=O)n2)n[n-]c1=S	ZINC000023041914	556001371	/nfs/dbraw/zinc/00/13/71/556001371.db2.gz	VUGRKYZAPSVCDM-LBPRGKRZSA-N	-1	1	456.553	2.927	50	30		JFEAMM
C=CCn1c(Cc2csc(NC(=O)Cn3cnc4ccc(F)cc4c3=O)n2)n[n-]c1=S	ZINC000023111459	556010874	/nfs/dbraw/zinc/01/08/74/556010874.db2.gz	AXAPILIKJNDFCP-UHFFFAOYSA-N	-1	1	457.516	2.662	50	30		JFEAMM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCOC)c(=O)c2c1	ZINC000006296461	569588756	/nfs/dbraw/zinc/58/87/56/569588756.db2.gz	YIHULRIHQBGSJJ-UHFFFAOYSA-N	-1	1	455.536	2.676	50	30		JFEAMM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCOC)c(=O)c2c1	ZINC000006296461	569588757	/nfs/dbraw/zinc/58/87/57/569588757.db2.gz	YIHULRIHQBGSJJ-UHFFFAOYSA-N	-1	1	455.536	2.676	50	30		JFEAMM
CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(C#N)cc4)c(C)cc32)no1	ZINC000065022689	569649439	/nfs/dbraw/zinc/64/94/39/569649439.db2.gz	OOWLGDZPJHSTKJ-UHFFFAOYSA-N	-1	1	453.480	2.539	50	30		JFEAMM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	ZINC000100910822	569775195	/nfs/dbraw/zinc/77/51/95/569775195.db2.gz	XQLGFDHONDELJD-BXWFABGCSA-N	-1	1	499.306	2.967	50	30		JFEAMM
COC(=O)C(C(=O)OC)=C1C(=O)c2ccccc2C([O-])=C1C1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000101106862	569783150	/nfs/dbraw/zinc/78/31/50/569783150.db2.gz	TYSJYSXJNXHFOP-UHFFFAOYSA-N	-1	1	478.840	2.897	50	30		JFEAMM