smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(SC)cc1)CC(=O)N2	ZINC000004944372	206185351	/nfs/dbraw/zinc/18/53/51/206185351.db2.gz	JMHIXIVIBVSFOL-LBPRGKRZSA-N	-1	1	359.476	3.244	40	30		FGEBMM
O=[N+]([O-])c1ccc(C=Nc2nnc(N=Cc3ccc([N+](=O)[O-])cc3)[nH]2)cc1	ZINC000104809814	206000829	/nfs/dbraw/zinc/00/08/29/206000829.db2.gz	ADRFRARFDFYSBF-BUOZRGFLSA-N	-1	1	365.309	3.122	40	30		FGEBMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)cc1OC	ZINC000222978465	206429979	/nfs/dbraw/zinc/42/99/79/206429979.db2.gz	XHNABEARKOSXDL-UHFFFAOYSA-N	-1	1	358.419	3.060	40	30		FGEBMM
C=CCNC(=O)c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000003032705	493828880	/nfs/dbraw/zinc/82/88/80/493828880.db2.gz	OGERZLGSBBYVDO-UHFFFAOYSA-N	-1	1	350.827	3.057	40	30		FGEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C)cc1	ZINC000223838183	519042204	/nfs/dbraw/zinc/04/22/04/519042204.db2.gz	HHMPPDGRBHVQDX-UHFFFAOYSA-N	-1	1	361.419	3.147	40	30		FGEBMM
CN1c2cc(Br)ccc2/C(=C2/Nc3ccccc3/C2=N\[O-])C1=O	ZINC000100374820	495064730	/nfs/dbraw/zinc/06/47/30/495064730.db2.gz	JUKQKURGZYNHFN-NVVUQHMZSA-N	-1	1	370.206	3.441	40	30	in-vitro	FGEBMM
COc1cc(Br)c([O-])c(C=NN=c2[nH]c3ccccc3[nH]2)c1	ZINC000408590609	499592442	/nfs/dbraw/zinc/59/24/42/499592442.db2.gz	PWJXSIWZSDZOCJ-CAOOACKPSA-N	-1	1	361.199	3.486	40	30		FGEBMM
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(Br)c1[O-]	ZINC000408978772	499595476	/nfs/dbraw/zinc/59/54/76/499595476.db2.gz	JYVYORDQWKRYCU-UHFFFAOYSA-N	-1	1	374.238	3.388	40	30		FGEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1cccc(O)c1	ZINC000085409854	494122533	/nfs/dbraw/zinc/12/25/33/494122533.db2.gz	BEMXFLZVLOJWJC-AWEZNQCLSA-N	-1	1	368.370	3.225	40	30		FGEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C)c1	ZINC000224001676	518935675	/nfs/dbraw/zinc/93/56/75/518935675.db2.gz	KEPUDZPCENTJTO-UHFFFAOYSA-N	-1	1	364.854	3.365	40	30		FGEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(O)cc1	ZINC000085409856	494122567	/nfs/dbraw/zinc/12/25/67/494122567.db2.gz	LRAUQJSPNPZOHG-CQSZACIVSA-N	-1	1	368.370	3.225	40	30		FGEBMM
C/C=C/[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H](CO)N(C)C1=O	ZINC000299888616	497929086	/nfs/dbraw/zinc/92/90/86/497929086.db2.gz	QNQBPPQLRODXET-PTVWODQFSA-N	-1	1	373.493	3.021	40	30		FGEBMM
C/C=C/[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)[C@H](CO)N(C)C1=O	ZINC000299888616	497929094	/nfs/dbraw/zinc/92/90/94/497929094.db2.gz	QNQBPPQLRODXET-PTVWODQFSA-N	-1	1	373.493	3.021	40	30		FGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1	ZINC000038752432	519057985	/nfs/dbraw/zinc/05/79/85/519057985.db2.gz	UJIFWBVGAZVODQ-UHFFFAOYSA-N	-1	1	372.446	3.179	40	30		FGEBMM
COc1ccc(CN/N=C/c2ccc([O-])c(Br)c2)cc1OC	ZINC000020195702	524017668	/nfs/dbraw/zinc/01/76/68/524017668.db2.gz	ISEXWZTWCGRLMZ-GIJQJNRQSA-N	-1	1	365.227	3.296	40	30		FGEBMM
O=S(=O)(Oc1ccc(/C=N/[O-])cc1Br)c1ccccc1	ZINC000409066374	499595813	/nfs/dbraw/zinc/59/58/13/499595813.db2.gz	OKCMNXTVKMEPQT-OQLLNIDSSA-N	-1	1	356.197	3.025	40	30		FGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)OC)c2)c1	ZINC000223822959	519058549	/nfs/dbraw/zinc/05/85/49/519058549.db2.gz	DLJMGIASEWIVFJ-UHFFFAOYSA-N	-1	1	361.419	3.147	40	30		FGEBMM
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)c(C)c2)c1	ZINC000409380769	570755452	/nfs/dbraw/zinc/75/54/52/570755452.db2.gz	HVKZQBNMAKTIEJ-UHFFFAOYSA-N	-1	1	358.463	3.328	40	30		FGEBMM
C=CCN1C(=O)/C(=C/c2cn(C(C)C)c3ccccc23)C(=O)[N-]C1=S	ZINC000408901030	570695923	/nfs/dbraw/zinc/69/59/23/570695923.db2.gz	BPQJZVGWAVFASS-XNTDXEJSSA-N	-1	1	353.447	3.035	40	30		FGEBMM
C=CCNc1ccc(C(=O)OC)cc1S(=O)(=O)[N-]c1ccc(C)cc1	ZINC000223409711	209196556	/nfs/dbraw/zinc/19/65/56/209196556.db2.gz	QKHGBPHXJPQBQW-UHFFFAOYSA-N	-1	1	360.435	3.180	40	30		FGEBMM
N=C1SC(=Cc2ccc(OCCC(=O)[O-])cc2)C(O)=C1c1nccs1	ZINC000034719146	494067859	/nfs/dbraw/zinc/06/78/59/494067859.db2.gz	GNCBMCLUFKJEOK-OCLZBJRFSA-N	-1	1	374.443	3.414	40	30		FGEBMM
CN(C)NC(=CC([O-])(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	ZINC000016958527	494403398	/nfs/dbraw/zinc/40/33/98/494403398.db2.gz	AOPUDTOSBKIPBX-KEBDBYFISA-N	-1	1	373.253	3.106	40	30		FGEBMM
N#CC(=C([O-])c1cccc(Cl)c1)c1nnnn1-c1ccc(Cl)cc1	ZINC000016398782	494389052	/nfs/dbraw/zinc/38/90/52/494389052.db2.gz	QGQQQDJVQOPKRD-CQSZACIVSA-N	-1	1	358.188	3.459	40	30		FGEBMM
C/C=C/[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H](CO)N(C)C1=O	ZINC000100152229	222237658	/nfs/dbraw/zinc/23/76/58/222237658.db2.gz	QNQBPPQLRODXET-YDLOFUBOSA-N	-1	1	373.493	3.021	40	30		FGEBMM
C/C=C/[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)[C@H](CO)N(C)C1=O	ZINC000100152229	222237660	/nfs/dbraw/zinc/23/76/60/222237660.db2.gz	QNQBPPQLRODXET-YDLOFUBOSA-N	-1	1	373.493	3.021	40	30		FGEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000004405462	493876440	/nfs/dbraw/zinc/87/64/40/493876440.db2.gz	NTVVNWKIXFHPQW-UHFFFAOYSA-N	-1	1	369.786	3.271	40	30		FGEBMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000004405462	493876444	/nfs/dbraw/zinc/87/64/44/493876444.db2.gz	NTVVNWKIXFHPQW-UHFFFAOYSA-N	-1	1	369.786	3.271	40	30		FGEBMM
COc1cccc(C(=CC([O-])(C(F)(F)F)C(F)(F)F)NN(C)C)c1	ZINC000005941585	493946260	/nfs/dbraw/zinc/94/62/60/493946260.db2.gz	IDIWYAFOWKHUEL-NHDPSOOVSA-N	-1	1	358.282	3.207	40	30		FGEBMM
CCOc1cc(C=NN=c2[nH]c3ccccc3n2C)cc([N+](=O)[O-])c1[O-]	ZINC000007343341	494016879	/nfs/dbraw/zinc/01/68/79/494016879.db2.gz	CSEMWBHMLDVGTB-VCHYOVAHSA-N	-1	1	355.354	3.032	40	30		FGEBMM
COc1ccc(/N=C2/SC(CC(=O)[O-])C(=O)N2[C@@H]2C=CCCC2)cc1	ZINC000035185204	494072818	/nfs/dbraw/zinc/07/28/18/494072818.db2.gz	VRGMBMPBWONHKD-XDLPEBSCSA-N	-1	1	360.435	3.210	40	30		FGEBMM
C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)[N-]C1=S	ZINC000231412863	497109355	/nfs/dbraw/zinc/10/93/55/497109355.db2.gz	MIOLJNWUQDOPHR-GXDHUFHOSA-N	-1	1	372.833	3.413	40	30		FGEBMM
N#CC(=C([O-])c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1	ZINC000016400669	211160890	/nfs/dbraw/zinc/16/08/90/211160890.db2.gz	ZOVHJCXEXDIBDF-CQSZACIVSA-N	-1	1	358.188	3.459	40	30		FGEBMM
O=C(N=C([O-])Nc1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000001567283	210360409	/nfs/dbraw/zinc/36/04/09/210360409.db2.gz	OFZMBOCTBSWHSZ-UHFFFAOYSA-N	-1	1	350.165	3.307	40	30		FGEBMM
O=C([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)Nc1cccc(F)c1	ZINC000001567283	210360411	/nfs/dbraw/zinc/36/04/11/210360411.db2.gz	OFZMBOCTBSWHSZ-UHFFFAOYSA-N	-1	1	350.165	3.307	40	30		FGEBMM
COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1[O-]	ZINC000001436469	210353504	/nfs/dbraw/zinc/35/35/04/210353504.db2.gz	IZJXXNRTIRAMHV-REZTVBANSA-N	-1	1	362.183	3.084	40	30		FGEBMM
C=CCN1C(=O)C(=Cc2cccn2-c2cccc(C)c2)C(=O)[N-]C1=S	ZINC000096504869	495011755	/nfs/dbraw/zinc/01/17/55/495011755.db2.gz	SXLBMIVXSKIXBX-FOWTUZBSSA-N	-1	1	351.431	3.439	40	30		FGEBMM
C=CCNC(=O)CCc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1	ZINC000409360675	570753329	/nfs/dbraw/zinc/75/33/29/570753329.db2.gz	QZVWHLJCSMSYDP-UHFFFAOYSA-N	-1	1	358.463	3.031	40	30		FGEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(SC)cc2)cc1	ZINC000064476726	210097394	/nfs/dbraw/zinc/09/73/94/210097394.db2.gz	FRBFZVDPZNBESJ-UHFFFAOYSA-N	-1	1	362.476	3.125	40	30		FGEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(SC)cc1)CC(=O)N2	ZINC000004944373	493903013	/nfs/dbraw/zinc/90/30/13/493903013.db2.gz	JMHIXIVIBVSFOL-GFCCVEGCSA-N	-1	1	359.476	3.244	40	30		FGEBMM
N#Cc1ccccc1Cn1cc([C@@H]2NC[C@@H](C(=O)[O-])S2)c2ccccc21	ZINC000408979511	499595393	/nfs/dbraw/zinc/59/53/93/499595393.db2.gz	RFLYFXKQCVNJQT-RBUKOAKNSA-N	-1	1	363.442	3.349	40	30		FGEBMM
C=CCOc1c(Cl)cc(CNn2c(CC)n[n-]c2=S)cc1OC	ZINC000008339043	263354058	/nfs/dbraw/zinc/35/40/58/263354058.db2.gz	GGDXLODIEFZELH-UHFFFAOYSA-N	-1	1	354.863	3.474	40	30		FGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc3ccccc31)CC(=O)N2	ZINC000004944296	493902708	/nfs/dbraw/zinc/90/27/08/493902708.db2.gz	JXSPUXPRCNLMAF-OAHLLOKOSA-N	-1	1	361.426	3.123	40	30		FGEBMM
Clc1ccccc1Cn1cc(CN=Nc2nn[n-]n2)c2ccccc21	ZINC000005394980	493928774	/nfs/dbraw/zinc/92/87/74/493928774.db2.gz	QWMSVTNCBGTRAO-DJKKODMXSA-N	-1	1	351.801	3.302	40	30		FGEBMM
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1	ZINC000409382638	570754560	/nfs/dbraw/zinc/75/45/60/570754560.db2.gz	WDYGIAMKLNVTII-UHFFFAOYSA-N	-1	1	358.463	3.328	40	30		FGEBMM
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cc(C)cc(C)c2)c1	ZINC000006235023	493955614	/nfs/dbraw/zinc/95/56/14/493955614.db2.gz	WOLARBLBJSTQEK-UHFFFAOYSA-N	-1	1	358.463	3.328	40	30		FGEBMM
CCCCCCc1cc2cc(/C(C)=N/NC(N)=S)c(=O)oc2cc1[O-]	ZINC000013475818	220069855	/nfs/dbraw/zinc/06/98/55/220069855.db2.gz	QPRFOIUWODUGJJ-RGVLZGJSSA-N	-1	1	361.467	3.179	40	30		FGEBMM
Cc1ccc(N2C(=O)C(=CNc3ccccc3[S-])C(=O)NC2=S)cc1	ZINC000408756162	499594844	/nfs/dbraw/zinc/59/48/44/499594844.db2.gz	UJHJWYRVRXDJAR-GJUHEBOISA-N	-1	1	369.471	3.050	40	30		FGEBMM
CCOc1ccc(-n2c(C)cc(C=NNc3nc(C)cc(=O)[n-]3)c2C)cc1	ZINC000017917719	520833592	/nfs/dbraw/zinc/83/35/92/520833592.db2.gz	ZTWWJBCSLBCIPG-CIAFOILYSA-N	-1	1	365.437	3.331	40	30		FGEBMM
COc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)[N-]C1=O	ZINC000005853503	522623289	/nfs/dbraw/zinc/62/32/89/522623289.db2.gz	UFTPGSRNSYAVIA-XNTDXEJSSA-N	-1	1	372.475	3.229	40	30		FGEBMM
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1	ZINC000006416066	493963327	/nfs/dbraw/zinc/96/33/27/493963327.db2.gz	PQWBBGZNLPTUKI-UHFFFAOYSA-N	-1	1	358.463	3.328	40	30		FGEBMM
C=CCN1C(=O)C(=Cc2cccn2-c2ccc(OC)cc2)C(=O)[N-]C1=S	ZINC000002403451	493807795	/nfs/dbraw/zinc/80/77/95/493807795.db2.gz	JMMIMFRDMQSJCE-FOWTUZBSSA-N	-1	1	367.430	3.139	40	30		FGEBMM
N=C1SC(=Cc2cccc(OCC(=O)[O-])c2)C(O)=C1c1nccs1	ZINC000033720746	494063384	/nfs/dbraw/zinc/06/33/84/494063384.db2.gz	KZAKAVHLOICVDB-SPEUWIMTSA-N	-1	1	360.416	3.024	40	30		FGEBMM
Cc1cnn(-c2cc(N=NCc3cc(Cl)cc(Cl)c3[O-])ncn2)c1	ZINC000004595720	493883629	/nfs/dbraw/zinc/88/36/29/493883629.db2.gz	MEBDEEHACRYYCW-CGOBSMCZSA-N	-1	1	363.208	3.429	40	30		FGEBMM
CN(C)c1oc(/C=N/Cc2ccc(C(=O)[O-])cc2)cc1Br	ZINC000059104901	493902792	/nfs/dbraw/zinc/90/27/92/493902792.db2.gz	DEVJBHGQDXONOE-RQZCQDPDSA-N	-1	1	351.200	3.425	40	30		FGEBMM
COc1ccc(/N=C2/SC(CC(=O)[O-])C(=O)N2[C@@H]2C=CCCC2)cc1	ZINC000035185206	494072722	/nfs/dbraw/zinc/07/27/22/494072722.db2.gz	VRGMBMPBWONHKD-PTIJJCGTSA-N	-1	1	360.435	3.210	40	30		FGEBMM
COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)c(OC)c2OC)cc1OC	ZINC000015274477	494344811	/nfs/dbraw/zinc/34/48/11/494344811.db2.gz	YYGVWBCOVUSNQT-SOFGYWHQSA-N	-1	1	374.389	3.331	40	30		FGEBMM
COc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc(Cl)c1OCC(=O)[O-]	ZINC000409177584	570735984	/nfs/dbraw/zinc/73/59/84/570735984.db2.gz	ANBRZUIXVAPYFX-UFWORHAWSA-N	-1	1	374.784	3.134	40	30		FGEBMM
CN(C)NC(=CC([O-])(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	ZINC000005941584	204230496	/nfs/dbraw/zinc/23/04/96/204230496.db2.gz	AOPUDTOSBKIPBX-JMIUGGIZSA-N	-1	1	373.253	3.106	40	30		FGEBMM
N#CC(=C([O-])c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1	ZINC000016523788	494392917	/nfs/dbraw/zinc/39/29/17/494392917.db2.gz	UUXPJKLUAYRPQV-GFCCVEGCSA-N	-1	1	358.188	3.459	40	30		FGEBMM
C/C=C\[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H](CO)N(C)C1=O	ZINC000299888618	497928889	/nfs/dbraw/zinc/92/88/89/497928889.db2.gz	QNQBPPQLRODXET-TWHWOJBDSA-N	-1	1	373.493	3.021	40	30		FGEBMM
C/C=C\[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)[C@H](CO)N(C)C1=O	ZINC000299888618	497928898	/nfs/dbraw/zinc/92/88/98/497928898.db2.gz	QNQBPPQLRODXET-TWHWOJBDSA-N	-1	1	373.493	3.021	40	30		FGEBMM
C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1[O-]	ZINC000059104266	493902685	/nfs/dbraw/zinc/90/26/85/493902685.db2.gz	YMEOINJQMCOORS-AKIMYXQNSA-N	-1	1	367.268	3.415	40	30		FGEBMM
O=C([O-])c1ccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1	ZINC000004136613	206169784	/nfs/dbraw/zinc/16/97/84/206169784.db2.gz	WSWOAZNJZCMGPA-KEBDBYFISA-N	-1	1	368.780	3.030	40	30		FGEBMM
COc1ccc(/N=C2/SC(CC(=O)[O-])C(=O)N2[C@H]2C=CCCC2)cc1	ZINC000035185202	494072436	/nfs/dbraw/zinc/07/24/36/494072436.db2.gz	VRGMBMPBWONHKD-NIHJGPKUSA-N	-1	1	360.435	3.210	40	30		FGEBMM
COc1cc(Br)cc(-c2c(C#N)c(N)nc3c2CCCC3)c1[O-]	ZINC000408813757	499595137	/nfs/dbraw/zinc/59/51/37/499595137.db2.gz	DPDAGLBYRKSKKJ-UHFFFAOYSA-N	-1	1	374.238	3.388	40	30		FGEBMM
N#Cc1ccccc1Cn1cc([C@H]2NC[C@H](C(=O)[O-])S2)c2ccccc21	ZINC000408979508	499595542	/nfs/dbraw/zinc/59/55/42/499595542.db2.gz	RFLYFXKQCVNJQT-MOPGFXCFSA-N	-1	1	363.442	3.349	40	30		FGEBMM
CCOc1cc(/C=N/[O-])cc(Cl)c1OS(=O)(=O)c1ccccc1	ZINC000409068554	499595756	/nfs/dbraw/zinc/59/57/56/499595756.db2.gz	TVUFIULEWMUNSM-LICLKQGHSA-N	-1	1	355.799	3.315	40	30		FGEBMM
C=CCNC(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl	ZINC000020492156	203864470	/nfs/dbraw/zinc/86/44/70/203864470.db2.gz	GEUIWZDFSDPIMC-UHFFFAOYSA-N	-1	1	350.827	3.057	40	30		FGEBMM
COc1cccc(C(=CC([O-])(C(F)(F)F)C(F)(F)F)NN(C)C)c1	ZINC000016958528	494403367	/nfs/dbraw/zinc/40/33/67/494403367.db2.gz	IDIWYAFOWKHUEL-SRZZPIQSSA-N	-1	1	358.282	3.207	40	30		FGEBMM
COc1ccc(/N=C2/SC(CC(=O)[O-])C(=O)N2[C@H]2C=CCCC2)cc1	ZINC000035185200	494072898	/nfs/dbraw/zinc/07/28/98/494072898.db2.gz	VRGMBMPBWONHKD-XFZROIIOSA-N	-1	1	360.435	3.210	40	30		FGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc3ccccc3c1)CC(=O)N2	ZINC000004944288	206185214	/nfs/dbraw/zinc/18/52/14/206185214.db2.gz	QTVOUMIWBZSHME-OAHLLOKOSA-N	-1	1	361.426	3.123	40	30		FGEBMM
C=CCN1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)[N-]C1=S	ZINC000001307122	132373616	/nfs/dbraw/zinc/37/36/16/132373616.db2.gz	UAAYLWLOUNUESO-FOWTUZBSSA-N	-1	1	367.474	3.038	40	30		FGEBMM
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/[O-])cc2Br)cc1	ZINC000408936429	263509056	/nfs/dbraw/zinc/50/90/56/263509056.db2.gz	GIRMRMHRFQQLMJ-CXUHLZMHSA-N	-1	1	370.224	3.333	40	30		FGEBMM
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)[N-]C1=O	ZINC000001652382	525031962	/nfs/dbraw/zinc/03/19/62/525031962.db2.gz	JPKDJFBEERCSRW-PTNGSMBKSA-N	-1	1	356.476	3.118	40	30		FGEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC)c3ccccc23)C(=O)[N-]C1=S	ZINC000408902556	570697605	/nfs/dbraw/zinc/69/76/05/570697605.db2.gz	JWSHMOLENHYFFR-FOWTUZBSSA-N	-1	1	366.442	3.051	40	30		FGEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl	ZINC000030757205	206754228	/nfs/dbraw/zinc/75/42/28/206754228.db2.gz	QMLHFLPYFXUABG-UHFFFAOYSA-N	-1	1	350.827	3.057	40	30		FGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc3ccccc31)CC(=O)N2	ZINC000004944297	493902769	/nfs/dbraw/zinc/90/27/69/493902769.db2.gz	JXSPUXPRCNLMAF-HNNXBMFYSA-N	-1	1	361.426	3.123	40	30		FGEBMM
C=CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1Cl	ZINC000020112684	494468024	/nfs/dbraw/zinc/46/80/24/494468024.db2.gz	WNALJBHCAOGBOK-UHFFFAOYSA-N	-1	1	364.854	3.365	40	30		FGEBMM
CC(C)N1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000108150392	494653716	/nfs/dbraw/zinc/65/37/16/494653716.db2.gz	NBCMHRLOCSDVGJ-KNTRCKAVSA-N	-1	1	369.337	3.074	40	30		FGEBMM
C/C=C\[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H](CO)N(C)C1=O	ZINC000299888617	497928403	/nfs/dbraw/zinc/92/84/03/497928403.db2.gz	QNQBPPQLRODXET-PZNXYFFKSA-N	-1	1	373.493	3.021	40	30		FGEBMM
C/C=C\[C@H]1C=C[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)[C@H](CO)N(C)C1=O	ZINC000299888617	497928412	/nfs/dbraw/zinc/92/84/12/497928412.db2.gz	QNQBPPQLRODXET-PZNXYFFKSA-N	-1	1	373.493	3.021	40	30		FGEBMM
C#CCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1OCC	ZINC000408821287	499595212	/nfs/dbraw/zinc/59/52/12/499595212.db2.gz	FQSRGJALSSOURF-WQLSENKSSA-N	-1	1	353.852	3.240	40	30		FGEBMM
CCNc1nc(=NN=C(C)c2ccc3ccccc3c2O)nc(NCC)[nH]1	ZINC000102420004	209236320	/nfs/dbraw/zinc/23/63/20/209236320.db2.gz	UIGLYIXYXVEDSH-BRJLIKDPSA-N	-1	1	365.441	3.430	40	30		FGEBMM
CC(=NNc1nnc(SCC#N)[n-]1)c1ccc(Br)cc1	ZINC000020608321	494477703	/nfs/dbraw/zinc/47/77/03/494477703.db2.gz	ZBDYXLMTNDLGNB-LZYBPNLTSA-N	-1	1	351.233	3.019	40	30		FGEBMM
COc1ccc(C([O-])=Cc2nc3ccc(Cl)cc3[nH]c2=O)cc1OC	ZINC000016227178	523545114	/nfs/dbraw/zinc/54/51/14/523545114.db2.gz	RBOYIHXJXQRCDT-ZROIWOOFSA-N	-1	1	358.781	3.488	40	30		FGEBMM
O=C1Nc2c(cccc2Br)/C1=C1/Nc2ccccc2/C1=N\[O-]	ZINC000101329696	209224070	/nfs/dbraw/zinc/22/40/70/209224070.db2.gz	VJTWDKLJCDHHRX-FQJRYBMTSA-N	-1	1	356.179	3.416	40	30	in-vitro	FGEBMM
C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SCCC)[n-]c(=O)c32)cc1	ZINC000004944406	493902418	/nfs/dbraw/zinc/90/24/18/493902418.db2.gz	NJSCOVRXMCKVDM-CQSZACIVSA-N	-1	1	371.462	3.311	40	30		FGEBMM
N#CC(=C([O-])c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1	ZINC000016400672	494388276	/nfs/dbraw/zinc/38/82/76/494388276.db2.gz	ZOVHJCXEXDIBDF-AWEZNQCLSA-N	-1	1	358.188	3.459	40	30		FGEBMM
N#CC(=C([O-])c1cccc(Cl)c1)c1nnnn1-c1ccc(Cl)cc1	ZINC000016398780	494388905	/nfs/dbraw/zinc/38/89/05/494388905.db2.gz	QGQQQDJVQOPKRD-AWEZNQCLSA-N	-1	1	358.188	3.459	40	30		FGEBMM
C[C@@H](Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	ZINC000408943740	570702103	/nfs/dbraw/zinc/70/21/03/570702103.db2.gz	LZDUKLAYRVXEGR-DNQBHLINSA-N	-1	1	353.300	3.398	40	30		FGEBMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC	ZINC000002889317	493824071	/nfs/dbraw/zinc/82/40/71/493824071.db2.gz	JYSNZXSXYDXLII-SDNWHVSQSA-N	-1	1	372.446	3.303	40	30		FGEBMM
C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCCC)[n-]c(=O)c32)cc1	ZINC000004944407	493902454	/nfs/dbraw/zinc/90/24/54/493902454.db2.gz	NJSCOVRXMCKVDM-AWEZNQCLSA-N	-1	1	371.462	3.311	40	30		FGEBMM
C=CCN1C(=O)/C(=C/c2ccc3[nH]c4ccccc4c3c2)C(=O)[N-]C1=S	ZINC000408903470	570697475	/nfs/dbraw/zinc/69/74/75/570697475.db2.gz	YHYSAOWYVNTWQT-RVDMUPIBSA-N	-1	1	361.426	3.134	40	30		FGEBMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1ccccc1C#N	ZINC000113834623	495331514	/nfs/dbraw/zinc/33/15/14/495331514.db2.gz	DLJJCXLWHVQJSA-RQZCQDPDSA-N	-1	1	366.398	3.470	40	30		FGEBMM
N#Cc1ccccc1Cn1cc([C@@H]2NC[C@H](C(=O)[O-])S2)c2ccccc21	ZINC000408979512	499595416	/nfs/dbraw/zinc/59/54/16/499595416.db2.gz	RFLYFXKQCVNJQT-RTBURBONSA-N	-1	1	363.442	3.349	40	30		FGEBMM
O=C([O-])c1ccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1	ZINC000031783703	493960482	/nfs/dbraw/zinc/96/04/82/493960482.db2.gz	WSWOAZNJZCMGPA-JMIUGGIZSA-N	-1	1	368.780	3.030	40	30		FGEBMM
CCCN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000103346409	222333732	/nfs/dbraw/zinc/33/37/32/222333732.db2.gz	HMUPOJGMNFSIBF-KNTRCKAVSA-N	-1	1	369.337	3.076	40	30		FGEBMM
CC/N=C1/S/C(=C/c2ccc([O-])c(Br)c2)C(=O)N1CC	ZINC000408929531	499595445	/nfs/dbraw/zinc/59/54/45/499595445.db2.gz	KQMTXGMGLRHNKI-LUOFJIKJSA-N	-1	1	355.257	3.467	40	30		FGEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1Cl	ZINC000020455059	210155340	/nfs/dbraw/zinc/15/53/40/210155340.db2.gz	TUTVAJQTIWRNTL-UHFFFAOYSA-N	-1	1	364.854	3.365	40	30		FGEBMM
O=C1c2c([O-])ccc(Cl)c2C(=O)C(Br)=C1Br	ZINC000001572734	210359750	/nfs/dbraw/zinc/35/97/50/210359750.db2.gz	QIXOWTMFFRFRIP-UHFFFAOYSA-N	-1	1	366.392	3.426	40	30		FGEBMM
C=CCNC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000224048145	518934434	/nfs/dbraw/zinc/93/44/34/518934434.db2.gz	IPCJQAUGDDGYNK-UHFFFAOYSA-N	-1	1	364.854	3.365	40	30		FGEBMM
C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OCC)c1OC	ZINC000409329597	570750270	/nfs/dbraw/zinc/75/02/70/570750270.db2.gz	GOOAIMIQKADFAA-FPLPWBNLSA-N	-1	1	373.365	3.102	40	30		FGEBMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C([O-])[C@@H](CO)N(C)C1=O	ZINC000100067438	222234586	/nfs/dbraw/zinc/23/45/86/222234586.db2.gz	YHKYFYCSTJGMID-JWROMMBDSA-N	-1	1	373.493	3.021	40	30	biogenic,in-vitro	FGEBMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C([O-])=C1C(=O)[C@@H](CO)N(C)C1=O	ZINC000100067438	222234589	/nfs/dbraw/zinc/23/45/89/222234589.db2.gz	YHKYFYCSTJGMID-JWROMMBDSA-N	-1	1	373.493	3.021	40	30	biogenic,in-vitro	FGEBMM
Cc1cc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])nc(-c2ccccc2O)n1	ZINC000036136918	494088035	/nfs/dbraw/zinc/08/80/35/494088035.db2.gz	ZTMXLMHZYWLWOM-VXLYETTFSA-N	-1	1	365.349	3.217	40	30		FGEBMM
O=C([O-])COc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1	ZINC000001831478	210371890	/nfs/dbraw/zinc/37/18/90/210371890.db2.gz	ZPAMCJBQBJYJMO-ZDLGFXPLSA-N	-1	1	360.439	3.334	40	30		FGEBMM
N=C1SC(=Cc2ccc(OCC(=O)[O-])cc2)C(O)=C1c1nccs1	ZINC000033421847	494059938	/nfs/dbraw/zinc/05/99/38/494059938.db2.gz	YZLMXHKFAUEUIH-SPEUWIMTSA-N	-1	1	360.416	3.024	40	30		FGEBMM
N#Cc1ccccc1Cn1cc([C@H]2NC[C@@H](C(=O)[O-])S2)c2ccccc21	ZINC000408979509	499595604	/nfs/dbraw/zinc/59/56/04/499595604.db2.gz	RFLYFXKQCVNJQT-OALUTQOASA-N	-1	1	363.442	3.349	40	30		FGEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1cccc(O)c1	ZINC000085409852	494123103	/nfs/dbraw/zinc/12/31/03/494123103.db2.gz	BEMXFLZVLOJWJC-CQSZACIVSA-N	-1	1	368.370	3.225	40	30		FGEBMM
Cc1ccc(N2C(=O)C(=CNc3ccccc3[S-])C(=O)NC2=S)cc1	ZINC000408756163	499594884	/nfs/dbraw/zinc/59/48/84/499594884.db2.gz	UJHJWYRVRXDJAR-XTBHVRTMSA-N	-1	1	369.471	3.050	40	30		FGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C)c1	ZINC000223838259	519058468	/nfs/dbraw/zinc/05/84/68/519058468.db2.gz	HUONVECFRMCARR-UHFFFAOYSA-N	-1	1	361.419	3.147	40	30		FGEBMM
C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCC=C)[n-]c(=O)c32)cc1	ZINC000004944410	493902892	/nfs/dbraw/zinc/90/28/92/493902892.db2.gz	GKJLBJUBJFPSTG-AWEZNQCLSA-N	-1	1	369.446	3.087	40	30		FGEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(O)cc1	ZINC000085409858	494122890	/nfs/dbraw/zinc/12/28/90/494122890.db2.gz	LRAUQJSPNPZOHG-AWEZNQCLSA-N	-1	1	368.370	3.225	40	30		FGEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000055664181	221073811	/nfs/dbraw/zinc/07/38/11/221073811.db2.gz	DVFJELJHJLCJPP-UHFFFAOYSA-N	-1	1	350.827	3.057	40	30		FGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc3ccccc3c1)CC(=O)N2	ZINC000004944289	493902469	/nfs/dbraw/zinc/90/24/69/493902469.db2.gz	QTVOUMIWBZSHME-HNNXBMFYSA-N	-1	1	361.426	3.123	40	30		FGEBMM
CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1	ZINC000222999354	497031655	/nfs/dbraw/zinc/03/16/55/497031655.db2.gz	VVSAPZNMUJYGMO-UHFFFAOYSA-N	-1	1	359.407	3.122	40	30		FGEBMM
CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1[O-]	ZINC000003941595	493861333	/nfs/dbraw/zinc/86/13/33/493861333.db2.gz	NKPHEWJJTGPRSL-OCCSQVGLSA-N	-1	1	368.368	3.068	40	30	in-vitro	FGEBMM
Cc1nnc(SC(=Cc2ccc(-c3ccccc3C#N)o2)C(=O)[O-])[nH]1	ZINC000006588316	493969519	/nfs/dbraw/zinc/96/95/19/493969519.db2.gz	HAGUYRNDYGWQEC-NVNXTCNLSA-N	-1	1	352.375	3.463	40	30		FGEBMM
Cc1nc(SC(=Cc2ccc(-c3ccccc3C#N)o2)C(=O)[O-])n[nH]1	ZINC000006588316	493969522	/nfs/dbraw/zinc/96/95/22/493969522.db2.gz	HAGUYRNDYGWQEC-NVNXTCNLSA-N	-1	1	352.375	3.463	40	30		FGEBMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1OCC	ZINC000007360945	494017378	/nfs/dbraw/zinc/01/73/78/494017378.db2.gz	HDURXKHLSBODCG-UHFFFAOYSA-N	-1	1	360.435	3.351	40	30		FGEBMM
CC(=NNc1nnc(SCC(=O)c2ccccc2)[n-]1)c1cccnc1	ZINC000058978760	518467560	/nfs/dbraw/zinc/46/75/60/518467560.db2.gz	XELTZARDCOXUME-UDWIEESQSA-N	-1	1	352.423	3.011	40	30		FGEBMM
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)[O-]	ZINC000409107337	570726858	/nfs/dbraw/zinc/72/68/58/570726858.db2.gz	OUJBFHYLDKJVDI-QPSGOUHRSA-N	-1	1	369.299	3.018	40	30		FGEBMM
N#CC(=C([O-])c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1	ZINC000016523790	220186548	/nfs/dbraw/zinc/18/65/48/220186548.db2.gz	UUXPJKLUAYRPQV-LBPRGKRZSA-N	-1	1	358.188	3.459	40	30		FGEBMM
C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SCC=C)[n-]c(=O)c32)cc1	ZINC000004944411	493903028	/nfs/dbraw/zinc/90/30/28/493903028.db2.gz	GKJLBJUBJFPSTG-CQSZACIVSA-N	-1	1	369.446	3.087	40	30		FGEBMM
C[C@H](Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	ZINC000408943742	570701978	/nfs/dbraw/zinc/70/19/78/570701978.db2.gz	LZDUKLAYRVXEGR-DTZICQQMSA-N	-1	1	353.300	3.398	40	30		FGEBMM
O=C(COc1ccc(/C=N\c2ccc(Cl)cc2[O-])cc1)N1CCOCC1	ZINC000409237156	570743043	/nfs/dbraw/zinc/74/30/43/570743043.db2.gz	HTDWUARWSXOOMH-MTJSOVHGSA-N	-1	1	374.824	3.034	40	30		FGEBMM