smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1ccc([C@H](C)NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1	ZINC000078961914	494384189	/nfs/dbraw/zinc/38/41/89/494384189.db2.gz	QARIIKZEXVALGZ-AWEZNQCLSA-N	-1	3	351.450	3.236	10	30		FGEEHM
N#Cc1cccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)c1	ZINC000121996397	494905889	/nfs/dbraw/zinc/90/58/89/494905889.db2.gz	ZITCZHBWMIJKGV-HNNXBMFYSA-N	-1	3	354.353	3.010	10	30		FGEEHM
CC(C)(C)c1ccc(/C=N/[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000005504706	204212294	/nfs/dbraw/zinc/21/22/94/204212294.db2.gz	XMAHTAIWQQTDRN-LDADJPATSA-N	-1	3	361.423	3.205	10	30		FGEEHM
C[C@H](COCc1ccccc1)[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000180036661	495832408	/nfs/dbraw/zinc/83/24/08/495832408.db2.gz	OZDBAXWZEMMXHX-CYBMUJFWSA-N	-1	3	364.854	3.095	10	30		FGEEHM
CC[C@H](C)c1ccc(S(=O)(=O)NN=C(C)c2c([O-])cccc2O)cc1	ZINC000254395159	497347731	/nfs/dbraw/zinc/34/77/31/497347731.db2.gz	AXGIKPGMHPYQNP-LBPRGKRZSA-N	-1	3	362.451	3.314	10	30		FGEEHM
Cc1ccc([C@H]2CCCCN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)o1	ZINC000127736156	494989323	/nfs/dbraw/zinc/98/93/23/494989323.db2.gz	AAORTSMESVWUAH-GOSISDBHSA-N	-1	3	367.449	3.451	10	30		FGEEHM
Cc1ccc([C@H](C)[N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)o1	ZINC000155085596	495830153	/nfs/dbraw/zinc/83/01/53/495830153.db2.gz	ANAMPEQQRGVVER-JTQLQIEISA-N	-1	3	369.240	3.262	10	30		FGEEHM
O=C(CCCC1CCN(C(=O)Nc2ccc3ccccc3n2)CC1)N[O-]	ZINC000036475257	494092625	/nfs/dbraw/zinc/09/26/25/494092625.db2.gz	RHGCLJJLYONYII-UHFFFAOYSA-N	-1	3	356.426	3.154	10	30		FGEEHM
C[C@@H](COCc1ccccc1)[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000180036646	495833240	/nfs/dbraw/zinc/83/32/40/495833240.db2.gz	OZDBAXWZEMMXHX-ZDUSSCGKSA-N	-1	3	364.854	3.095	10	30		FGEEHM
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000076947156	700244378	/nfs/dbraw/zinc/24/43/78/700244378.db2.gz	VTOFNJSFVNAMBK-JGVFFNPUSA-N	-1	3	365.356	3.351	10	30		FGEEHM
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000076947156	700244385	/nfs/dbraw/zinc/24/43/85/700244385.db2.gz	VTOFNJSFVNAMBK-JGVFFNPUSA-N	-1	3	365.356	3.351	10	30		FGEEHM
CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc([O-])cc3O)cc2)CC1	ZINC000100040190	495062756	/nfs/dbraw/zinc/06/27/56/495062756.db2.gz	OPMVHSZCKDHLEB-DEDYPNTBSA-N	-1	3	374.462	3.269	10	30		FGEEHM
CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3[O-])cc2)CC1	ZINC000100040190	495062759	/nfs/dbraw/zinc/06/27/59/495062759.db2.gz	OPMVHSZCKDHLEB-DEDYPNTBSA-N	-1	3	374.462	3.269	10	30		FGEEHM
O=S(=O)(c1ccc(/N=C/c2ccc([O-])cc2O)cc1)N1CCCCCC1	ZINC000100037100	495062927	/nfs/dbraw/zinc/06/29/27/495062927.db2.gz	GECGZRNOQYTZOD-XSFVSMFZSA-N	-1	3	374.462	3.413	10	30		FGEEHM
O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2[O-])cc1)N1CCCCCC1	ZINC000100037100	495062932	/nfs/dbraw/zinc/06/29/32/495062932.db2.gz	GECGZRNOQYTZOD-XSFVSMFZSA-N	-1	3	374.462	3.413	10	30		FGEEHM
O=S(=O)(c1ccc(/N=C\c2ccc(O)cc2[O-])cc1)N1CCCCC1	ZINC000005750245	204223100	/nfs/dbraw/zinc/22/31/00/204223100.db2.gz	ZLIIASIRADGKFT-UYRXBGFRSA-N	-1	3	360.435	3.023	10	30		FGEEHM
CCOC(=O)C(=O)C(=N[N-]c1ccccc1Cl)C(=O)c1cccs1	ZINC000002557526	493811083	/nfs/dbraw/zinc/81/10/83/493811083.db2.gz	NPDROADYFLOSPB-CPNJWEJPSA-N	-1	3	364.810	3.185	10	30		FGEEHM
CCOC(=O)C(=O)C(N=Nc1ccccc1Cl)=C([O-])c1cccs1	ZINC000002557526	493811086	/nfs/dbraw/zinc/81/10/86/493811086.db2.gz	NPDROADYFLOSPB-CPNJWEJPSA-N	-1	3	364.810	3.185	10	30		FGEEHM
COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@@H](C(C)(C)O)C2	ZINC000013461252	291070791	/nfs/dbraw/zinc/07/07/91/291070791.db2.gz	PUJSPQKGZNTZCR-AHKGRUIUSA-N	-1	3	370.401	3.077	10	30	biogenic,in-vitro	FGEEHM
COc1cccc(/C=C2\Oc3c(cc(CN(C)C)c([O-])c3C)C2=O)c1OC	ZINC000094993464	209018316	/nfs/dbraw/zinc/01/83/16/209018316.db2.gz	LGDBPUBWFOEOIW-YVLHZVERSA-N	-1	3	369.417	3.396	10	30		FGEEHM
CN(C)c1ccc(C=[NH+][N-]c2nnc(SCc3ccccn3)[n-]2)cc1	ZINC000005929955	522136889	/nfs/dbraw/zinc/13/68/89/522136889.db2.gz	ITCFDEOSBCOCER-YBFXNURJSA-N	-1	3	353.455	3.004	10	30		FGEEHM
CC[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)c1cccc([N+](=O)[O-])c1	ZINC000125500197	495454449	/nfs/dbraw/zinc/45/44/49/495454449.db2.gz	AMBFWJFVMBMVCL-HNNXBMFYSA-N	-1	3	363.370	3.035	10	30		FGEEHM
O=S(=O)(c1ccc(N=Cc2ccc(O)cc2[O-])cc1)N1CCCCCC1	ZINC000257351613	497405557	/nfs/dbraw/zinc/40/55/57/497405557.db2.gz	GECGZRNOQYTZOD-UHFFFAOYSA-N	-1	3	374.462	3.413	10	30		FGEEHM
Cc1ccc([C@@H]2CCCCN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)o1	ZINC000127735889	494989384	/nfs/dbraw/zinc/98/93/84/494989384.db2.gz	AAORTSMESVWUAH-SFHVURJKSA-N	-1	3	367.449	3.451	10	30		FGEEHM
CC(=O)c1ccc(C#N)cc1N1CCC(C(=O)Nc2ccccc2[O-])CC1	ZINC000302110687	498409905	/nfs/dbraw/zinc/40/99/05/498409905.db2.gz	PIGIHPQCWNANFR-UHFFFAOYSA-N	-1	3	363.417	3.322	10	30		FGEEHM
O=C(NCc1nc(C(F)(F)F)n[n-]1)[C@@H]1C[C@]12CCOc1ccccc12	ZINC000330174302	713834547	/nfs/dbraw/zinc/83/45/47/713834547.db2.gz	ZAYPAWXWRJKEPA-BONVTDFDSA-N	-1	3	352.316	3.020	10	30		FGEEHM
N#Cc1cncc(S(=O)(=O)[N-]c2ccc(Cl)cc2Br)c1	ZINC000380628283	499543732	/nfs/dbraw/zinc/54/37/32/499543732.db2.gz	BEICAIVMLBDUCC-UHFFFAOYSA-N	-1	3	372.631	3.170	10	30		FGEEHM
C=CCOc1cccc([N-]S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)c1	ZINC000194030437	497552874	/nfs/dbraw/zinc/55/28/74/497552874.db2.gz	DVRKYSIUIGWMES-LIRRHRJNSA-N	-1	3	363.479	3.389	10	30		FGEEHM
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000076947147	700244223	/nfs/dbraw/zinc/24/42/23/700244223.db2.gz	VTOFNJSFVNAMBK-SFYZADRCSA-N	-1	3	365.356	3.351	10	30		FGEEHM
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000076947147	700244226	/nfs/dbraw/zinc/24/42/26/700244226.db2.gz	VTOFNJSFVNAMBK-SFYZADRCSA-N	-1	3	365.356	3.351	10	30		FGEEHM
C[C@H](COCc1ccccc1)[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000184959723	496600598	/nfs/dbraw/zinc/60/05/98/496600598.db2.gz	FDGRDIWYHFLIGK-CYBMUJFWSA-N	-1	3	364.854	3.095	10	30		FGEEHM
C=CCOC(=O)C1=C(C)Nc2[n-]c(=S)nc(N)c2[C@@H]1c1ccccc1	ZINC000007260532	210107515	/nfs/dbraw/zinc/10/75/15/210107515.db2.gz	OECNLXQIZPRJPI-CYBMUJFWSA-N	-1	3	354.435	3.282	10	30		FGEEHM
COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3[O-])NC2=O)ccc1O	ZINC000016937235	211174187	/nfs/dbraw/zinc/17/41/87/211174187.db2.gz	OFGWOINWHCHRLS-SXGWCWSVSA-N	-1	3	356.403	3.306	10	30		FGEEHM
CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccc(O)cc3[O-])cc2)CC1	ZINC000005791829	493942276	/nfs/dbraw/zinc/94/22/76/493942276.db2.gz	OPMVHSZCKDHLEB-MOSHPQCFSA-N	-1	3	374.462	3.269	10	30		FGEEHM
Cc1ccc2c(c1)[C@H](NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)[C@H](C)C2	ZINC000181231723	496321479	/nfs/dbraw/zinc/32/14/79/496321479.db2.gz	WWVMLRYSMLFASH-LRTDBIEQSA-N	-1	3	363.461	3.154	10	30		FGEEHM
C/C(=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1	ZINC000004863625	210572723	/nfs/dbraw/zinc/57/27/23/210572723.db2.gz	JADXIQMDAAPRIP-GZTJUZNOSA-N	-1	3	359.363	3.044	10	30		FGEEHM
Cn1c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2n(C)c1=O	ZINC000001090906	210316559	/nfs/dbraw/zinc/31/65/59/210316559.db2.gz	WEBIEXHCYAKADB-GIJQJNRQSA-N	-1	3	360.211	3.096	10	30		FGEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCC[C@@H](C(F)(F)F)C1	ZINC000156326634	496216013	/nfs/dbraw/zinc/21/60/13/496216013.db2.gz	UVXWUYZVKOVSCV-PWSUYJOCSA-N	-1	3	350.337	3.097	10	30		FGEEHM
COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(C)cc3[O-])NC2=O)cc1	ZINC000016937253	211173540	/nfs/dbraw/zinc/17/35/40/211173540.db2.gz	XQNCXNDUSASEBX-YBEGLDIGSA-N	-1	3	368.414	3.379	10	30		FGEEHM
[O-]c1ccc(Br)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000004365324	493875419	/nfs/dbraw/zinc/87/54/19/493875419.db2.gz	FJOVOJOMPBZIEX-CNBLQGNVSA-N	-1	3	368.300	3.141	10	30		FGEEHM
O=S(=O)(c1ccc(/N=C\c2ccc(O)cc2[O-])cc1)N1CCCCCC1	ZINC000005750246	493941862	/nfs/dbraw/zinc/94/18/62/493941862.db2.gz	GECGZRNOQYTZOD-ZHZULCJRSA-N	-1	3	374.462	3.413	10	30		FGEEHM
N#Cc1cccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)c1	ZINC000121996643	494906095	/nfs/dbraw/zinc/90/60/95/494906095.db2.gz	ZITCZHBWMIJKGV-OAHLLOKOSA-N	-1	3	354.353	3.010	10	30		FGEEHM
COc1cccc(C(=O)CSc2nnc([N-][NH+]=Cc3ccccc3)[n-]2)c1	ZINC000006248350	525785740	/nfs/dbraw/zinc/78/57/40/525785740.db2.gz	DMNSRBZVWKFFNB-YBFXNURJSA-N	-1	3	367.434	3.234	10	30		FGEEHM
COc1cccc(C(=O)CSc2nnc(NN=Cc3ccccc3)[n-]2)c1	ZINC000006248350	525785751	/nfs/dbraw/zinc/78/57/51/525785751.db2.gz	DMNSRBZVWKFFNB-YBFXNURJSA-N	-1	3	367.434	3.234	10	30		FGEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)cc1	ZINC000122023019	494910926	/nfs/dbraw/zinc/91/09/26/494910926.db2.gz	QTURDUWTDUKJFF-OAHLLOKOSA-N	-1	3	354.353	3.010	10	30		FGEEHM
Cc1ccc(S(=O)(=O)/N=C\c2cc(Br)ccc2[O-])cc1	ZINC000084466351	700356586	/nfs/dbraw/zinc/35/65/86/700356586.db2.gz	UQIFDGMMZHNEBU-SXGWCWSVSA-N	-1	3	354.225	3.271	10	30		FGEEHM
C[C@@H](COCc1ccccc1)[N-]S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000178817759	496583160	/nfs/dbraw/zinc/58/31/60/496583160.db2.gz	XCFUHCBDSYUDBJ-ZDUSSCGKSA-N	-1	3	364.854	3.095	10	30		FGEEHM
CN(C)C(=O)c1ccc2c(c1)C(=O)C(=C1Nc3ccccc3C=C1[O-])C2=O	ZINC000103712255	222342784	/nfs/dbraw/zinc/34/27/84/222342784.db2.gz	UZSOYNKEVRNZHX-ZCXUNETKSA-N	-1	3	360.369	3.046	10	30		FGEEHM
CC[C@@H](C#N)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1C	ZINC000179240373	496719392	/nfs/dbraw/zinc/71/93/92/496719392.db2.gz	RAPZBFFIGCDITQ-HNNXBMFYSA-N	-1	3	371.462	3.136	10	30		FGEEHM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(Cl)c(Br)c1	ZINC000236055933	497116078	/nfs/dbraw/zinc/11/60/78/497116078.db2.gz	NJQVFHCNYXBWAL-PRHODGIISA-N	-1	3	363.664	3.073	10	30		FGEEHM
CCCc1ccc(S(=O)(=O)NN=Cc2cc(Cl)ccc2[O-])cc1	ZINC000254497477	497349051	/nfs/dbraw/zinc/34/90/51/497349051.db2.gz	IVEASXOKWNDPTL-UHFFFAOYSA-N	-1	3	352.843	3.311	10	30		FGEEHM
Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)c([O-])c1	ZINC000016937256	220196539	/nfs/dbraw/zinc/19/65/39/220196539.db2.gz	CIKALADVWRQHCV-PXNMLYILSA-N	-1	3	354.387	3.321	10	30		FGEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCC[C@@H](C(F)(F)F)C1	ZINC000156326524	496215782	/nfs/dbraw/zinc/21/57/82/496215782.db2.gz	UVXWUYZVKOVSCV-ZYHUDNBSSA-N	-1	3	350.337	3.097	10	30		FGEEHM
COc1cc(/C=C2\S/C(=N\c3cccc([O-])c3)N(C)C2=O)ccc1O	ZINC000016937097	220197411	/nfs/dbraw/zinc/19/74/11/220197411.db2.gz	PHPBEWHDTGLPSO-HUXZFSOPSA-N	-1	3	356.403	3.340	10	30		FGEEHM
C=CCCCN(C)C(=O)c1c(C)oc2[n-]c(=O)n(-c3ccccc3)c(=O)c21	ZINC000077108129	494016033	/nfs/dbraw/zinc/01/60/33/494016033.db2.gz	QWOOMRQNGBNJCR-UHFFFAOYSA-N	-1	3	367.405	3.031	10	30		FGEEHM
Cc1cc(C)c(S(=O)(=O)NN=Cc2cc(Cl)ccc2[O-])c(C)c1	ZINC000254869930	497353087	/nfs/dbraw/zinc/35/30/87/497353087.db2.gz	OTGNZLOSLQSINE-UHFFFAOYSA-N	-1	3	352.843	3.283	10	30		FGEEHM
CC[C@@H](C)c1ccc(S(=O)(=O)NN=C(C)c2c([O-])cccc2O)cc1	ZINC000254395158	497347401	/nfs/dbraw/zinc/34/74/01/497347401.db2.gz	AXGIKPGMHPYQNP-GFCCVEGCSA-N	-1	3	362.451	3.314	10	30		FGEEHM
[O-]/N=C/c1ccc(OCc2cccnc2)c(I)c1	ZINC000253566511	527589968	/nfs/dbraw/zinc/58/99/68/527589968.db2.gz	JAVHSYQNDNJVBP-LZYBPNLTSA-N	-1	3	354.147	3.073	10	30		FGEEHM
CN(/N=C/c1ccccc1[O-])c1sc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]	ZINC000005208450	493919325	/nfs/dbraw/zinc/91/93/25/493919325.db2.gz	HPNBAPQTZQHOFR-MKMNVTDBSA-N	-1	3	356.747	3.394	10	30		FGEEHM
CC[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)c1cccc([N+](=O)[O-])c1	ZINC000125500413	495454150	/nfs/dbraw/zinc/45/41/50/495454150.db2.gz	AMBFWJFVMBMVCL-OAHLLOKOSA-N	-1	3	363.370	3.035	10	30		FGEEHM
O=C1/C(=C/c2ccccc2O)SC(=S)N1N=Cc1ccccc1[O-]	ZINC000254813919	497352013	/nfs/dbraw/zinc/35/20/13/497352013.db2.gz	NLNCJEQLEVFVPZ-VQYMDGFVSA-N	-1	3	356.428	3.333	10	30		FGEEHM
COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@H](C(C)(C)O)C2	ZINC000013461250	291070769	/nfs/dbraw/zinc/07/07/69/291070769.db2.gz	PUJSPQKGZNTZCR-YOCVDRLZSA-N	-1	3	370.401	3.077	10	30	biogenic,in-vitro	FGEEHM
CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2ccco2)C(=S)SC1(C)C	ZINC000004354066	204135935	/nfs/dbraw/zinc/13/59/35/204135935.db2.gz	IGMDTYYPULFMCG-YXHQGMJNSA-N	-1	3	370.500	3.253	10	30		FGEEHM
[O-]c1cc(O)ccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S	ZINC000003197389	204081788	/nfs/dbraw/zinc/08/17/88/204081788.db2.gz	KRVYCPBUBLKFCU-QGMBQPNBSA-N	-1	3	360.826	3.409	10	30		FGEEHM
O=C1[N-]/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1ccccc1Cl	ZINC000005235372	204198902	/nfs/dbraw/zinc/19/89/02/204198902.db2.gz	BMVJZONKHQGHSW-GDXCHIGESA-N	-1	3	359.838	3.210	10	30		FGEEHM
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nnc(C(F)(F)F)[n-]2)C1	ZINC000043997104	695799905	/nfs/dbraw/zinc/79/99/05/695799905.db2.gz	UDINOKDXWASYNE-QMMMGPOBSA-N	-1	3	363.340	3.059	10	30		FGEEHM
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc(C(F)(F)F)n[n-]2)C1	ZINC000043997104	695799907	/nfs/dbraw/zinc/79/99/07/695799907.db2.gz	UDINOKDXWASYNE-QMMMGPOBSA-N	-1	3	363.340	3.059	10	30		FGEEHM
CN(C)c1ccc(/C=C2/S/C(=N\N=C\c3ccccc3[O-])NC2=O)cc1	ZINC000038175915	205040765	/nfs/dbraw/zinc/04/07/65/205040765.db2.gz	TWYVVXPZCYFZHS-WYRLOYKNSA-N	-1	3	366.446	3.052	10	30		FGEEHM
Cc1cc(N2CCC(C(=O)Nc3ccccc3[O-])CC2)c(C#N)c(C)n1	ZINC000301796792	498267813	/nfs/dbraw/zinc/26/78/13/498267813.db2.gz	UCNBDHWBLASGDB-UHFFFAOYSA-N	-1	3	350.422	3.131	10	30		FGEEHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCc2cc(F)ccc21	ZINC000153265637	496402529	/nfs/dbraw/zinc/40/25/29/496402529.db2.gz	SIYRBBNCWJJQLV-IBGZPJMESA-N	-1	3	367.424	3.129	10	30		FGEEHM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)c(Br)c1	ZINC000236056387	497115696	/nfs/dbraw/zinc/11/56/96/497115696.db2.gz	NJQVFHCNYXBWAL-UFBFGSQYSA-N	-1	3	363.664	3.073	10	30		FGEEHM
C[C@H](COCc1ccccc1)[N-]S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000178817773	496583468	/nfs/dbraw/zinc/58/34/68/496583468.db2.gz	XCFUHCBDSYUDBJ-CYBMUJFWSA-N	-1	3	364.854	3.095	10	30		FGEEHM
COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)[C@@H](O)C2	ZINC000095099549	291070813	/nfs/dbraw/zinc/07/08/13/291070813.db2.gz	QEQFJQHKUGWUJK-YOCVDRLZSA-N	-1	3	370.401	3.077	10	30	biogenic,in-vitro	FGEEHM
CCc1ccc([C@@H](C)NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1	ZINC000078961910	494383892	/nfs/dbraw/zinc/38/38/92/494383892.db2.gz	QARIIKZEXVALGZ-CQSZACIVSA-N	-1	3	351.450	3.236	10	30		FGEEHM
O=S(=O)(c1ccc(N=Cc2ccc(O)cc2[O-])cc1)N1CCCCC1	ZINC000257354729	497406606	/nfs/dbraw/zinc/40/66/06/497406606.db2.gz	ZLIIASIRADGKFT-UHFFFAOYSA-N	-1	3	360.435	3.023	10	30		FGEEHM
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nnc(C(F)(F)F)[n-]1	ZINC000076947153	700244293	/nfs/dbraw/zinc/24/42/93/700244293.db2.gz	VTOFNJSFVNAMBK-HTQZYQBOSA-N	-1	3	365.356	3.351	10	30		FGEEHM
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(C(F)(F)F)n[n-]1	ZINC000076947153	700244299	/nfs/dbraw/zinc/24/42/99/700244299.db2.gz	VTOFNJSFVNAMBK-HTQZYQBOSA-N	-1	3	365.356	3.351	10	30		FGEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1Br	ZINC000130201101	495355514	/nfs/dbraw/zinc/35/55/14/495355514.db2.gz	GTRZFCZYUHRIOI-UHFFFAOYSA-N	-1	3	355.188	3.261	10	30		FGEEHM
Cc1cc(Br)cc(Br)c1OC(C)(C)C(=O)N[O-]	ZINC000226290821	497081704	/nfs/dbraw/zinc/08/17/04/497081704.db2.gz	GTTPCIVPDUPKHC-UHFFFAOYSA-N	-1	3	367.037	3.183	10	30		FGEEHM
COc1cc(-c2c3c(C#N)cn(C(C)(C)C)c3nc(N)c2C#N)ccc1[O-]	ZINC000584662388	507437956	/nfs/dbraw/zinc/43/79/56/507437956.db2.gz	YLODMQNWVFELOY-UHFFFAOYSA-N	-1	3	361.405	3.498	10	30		FGEEHM
CC(=O)c1sc(NC(=O)c2cnc3cc(F)cc(F)c3c2[O-])nc1C	ZINC000032606767	208033282	/nfs/dbraw/zinc/03/32/82/208033282.db2.gz	OEAWGWUBMFFUOL-UHFFFAOYSA-N	-1	3	363.345	3.410	10	30		FGEEHM
CC1(C)C[C@H]([N-]S(=O)(=O)c2ccc(F)cc2C#N)c2ccccc2O1	ZINC000126584768	494795384	/nfs/dbraw/zinc/79/53/84/494795384.db2.gz	IVPBVXQSLJXMPD-HNNXBMFYSA-N	-1	3	360.410	3.278	10	30		FGEEHM
CC1(C)C[C@@H]([N-]S(=O)(=O)c2ccc(F)cc2C#N)c2ccccc2O1	ZINC000126584919	494795984	/nfs/dbraw/zinc/79/59/84/494795984.db2.gz	IVPBVXQSLJXMPD-OAHLLOKOSA-N	-1	3	360.410	3.278	10	30		FGEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCC[C@H](C(F)(F)F)C1	ZINC000156326313	496216284	/nfs/dbraw/zinc/21/62/84/496216284.db2.gz	UVXWUYZVKOVSCV-CMPLNLGQSA-N	-1	3	350.337	3.097	10	30		FGEEHM
CSc1nnc(C(F)F)n1N=Cc1cc([O-])ccc1Br	ZINC000254294244	497348131	/nfs/dbraw/zinc/34/81/31/497348131.db2.gz	IFRKYDMJOHJLPK-UHFFFAOYSA-N	-1	3	363.187	3.288	10	30		FGEEHM
CC1CCN(S(=O)(=O)c2ccc(N=Cc3ccc(O)cc3[O-])cc2)CC1	ZINC000257352977	497405046	/nfs/dbraw/zinc/40/50/46/497405046.db2.gz	OPMVHSZCKDHLEB-UHFFFAOYSA-N	-1	3	374.462	3.269	10	30		FGEEHM
O=C(CCCCCNC(=O)c1ccc(OCc2ccccc2)cc1)N[O-]	ZINC000027854810	494888847	/nfs/dbraw/zinc/88/88/47/494888847.db2.gz	YBKDMLFWQHJAMJ-UHFFFAOYSA-N	-1	3	356.422	3.061	10	30		FGEEHM
CC(C)=CC(=O)C=C(C)CC[C@@H](O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000100073480	495063503	/nfs/dbraw/zinc/06/35/03/495063503.db2.gz	ZKQJIDGUIYERRV-HETKQVNLSA-N	-1	3	370.401	3.026	10	30		FGEEHM
CC(C)=CC(=O)C=C(C)CC[C@@H](O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000100073480	495063505	/nfs/dbraw/zinc/06/35/05/495063505.db2.gz	ZKQJIDGUIYERRV-HETKQVNLSA-N	-1	3	370.401	3.026	10	30		FGEEHM
C[C@@H](COCc1ccccc1)[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000184959707	496600943	/nfs/dbraw/zinc/60/09/43/496600943.db2.gz	FDGRDIWYHFLIGK-ZDUSSCGKSA-N	-1	3	364.854	3.095	10	30		FGEEHM
O=C([O-])[C@@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1	ZINC000013800005	494296380	/nfs/dbraw/zinc/29/63/80/494296380.db2.gz	PIZTUXYVFZXAFQ-LJQANCHMSA-N	-1	3	352.434	3.252	10	30		FGEEHM
O=C(NCc1nc(C(F)(F)F)n[n-]1)[C@@H]1C[C@@]12CCOc1ccccc12	ZINC000330174303	713834699	/nfs/dbraw/zinc/83/46/99/713834699.db2.gz	ZAYPAWXWRJKEPA-ZUZCIYMTSA-N	-1	3	352.316	3.020	10	30		FGEEHM
COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[O-]	ZINC000100037983	222232528	/nfs/dbraw/zinc/23/25/28/222232528.db2.gz	ZCQNYFGDUGBYJN-XSFVSMFZSA-N	-1	3	374.462	3.326	10	30		FGEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCC[C@H](C(F)(F)F)C1	ZINC000156326424	496216054	/nfs/dbraw/zinc/21/60/54/496216054.db2.gz	UVXWUYZVKOVSCV-JQWIXIFHSA-N	-1	3	350.337	3.097	10	30		FGEEHM
O=S(=O)(c1ccc(/N=C/c2ccc([O-])cc2O)cc1)N1CCCCC1	ZINC000100037979	222233000	/nfs/dbraw/zinc/23/30/00/222233000.db2.gz	ZLIIASIRADGKFT-CPNJWEJPSA-N	-1	3	360.435	3.023	10	30		FGEEHM
O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2[O-])cc1)N1CCCCC1	ZINC000100037979	222233003	/nfs/dbraw/zinc/23/30/03/222233003.db2.gz	ZLIIASIRADGKFT-CPNJWEJPSA-N	-1	3	360.435	3.023	10	30		FGEEHM
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1c([O-])ccc2ccccc12)C31CC1	ZINC000005005782	493907715	/nfs/dbraw/zinc/90/77/15/493907715.db2.gz	CATCDIJZYNTTGI-CIRGIJSOSA-N	-1	3	358.397	3.077	10	30		FGEEHM
N#Cc1ccc(Cc2cnc(NC(=O)c3cccc4nn[n-]c43)s2)cc1	ZINC000187243806	496357893	/nfs/dbraw/zinc/35/78/93/496357893.db2.gz	AFLHBUFLHXOMRB-UHFFFAOYSA-N	-1	3	360.402	3.129	10	30		FGEEHM
N#Cc1ccc(Cc2cnc(NC(=O)c3cccc4[n-]nnc43)s2)cc1	ZINC000187243806	496357898	/nfs/dbraw/zinc/35/78/98/496357898.db2.gz	AFLHBUFLHXOMRB-UHFFFAOYSA-N	-1	3	360.402	3.129	10	30		FGEEHM
N#Cc1ccc(Cc2cnc(NC(=O)c3cccc4n[n-]nc43)s2)cc1	ZINC000187243806	496357904	/nfs/dbraw/zinc/35/79/04/496357904.db2.gz	AFLHBUFLHXOMRB-UHFFFAOYSA-N	-1	3	360.402	3.129	10	30		FGEEHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCc2cc(F)ccc21	ZINC000153265528	496402652	/nfs/dbraw/zinc/40/26/52/496402652.db2.gz	SIYRBBNCWJJQLV-LJQANCHMSA-N	-1	3	367.424	3.129	10	30		FGEEHM
Cc1ccc2c(c1)[C@@H](NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)[C@@H](C)C2	ZINC000181231768	496321215	/nfs/dbraw/zinc/32/12/15/496321215.db2.gz	WWVMLRYSMLFASH-ZSEKCTLFSA-N	-1	3	363.461	3.154	10	30		FGEEHM
C=CCc1cccc(C=NNS(=O)(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000254385160	497348300	/nfs/dbraw/zinc/34/83/00/497348300.db2.gz	HJAHMGYBQNJDRN-UHFFFAOYSA-N	-1	3	350.827	3.087	10	30		FGEEHM
CCN(CC)S(=O)(=O)c1ccc(/N=C/c2ccc(OC)c([O-])c2)cc1	ZINC000100191574	222238585	/nfs/dbraw/zinc/23/85/85/222238585.db2.gz	GMAICNVJZJSVSO-CPNJWEJPSA-N	-1	3	362.451	3.182	10	30		FGEEHM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(Cl)c(Br)c1	ZINC000236055964	497116063	/nfs/dbraw/zinc/11/60/63/497116063.db2.gz	NJQVFHCNYXBWAL-QPUJVOFHSA-N	-1	3	363.664	3.073	10	30		FGEEHM
Cc1ccc(S(=O)(=O)NN=Cc2c([O-])ccc3ccccc32)c(C)c1	ZINC000254309711	497347595	/nfs/dbraw/zinc/34/75/95/497347595.db2.gz	YSIADPYSPGBFKP-UHFFFAOYSA-N	-1	3	354.431	3.475	10	30		FGEEHM
COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)Nc1nnc(C(F)(F)F)[n-]1)CCO2	ZINC000328602115	498871126	/nfs/dbraw/zinc/87/11/26/498871126.db2.gz	AGFNNSUGMYVEMK-MEBBXXQBSA-N	-1	3	368.315	3.161	10	30		FGEEHM
COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)Nc1nc(C(F)(F)F)n[n-]1)CCO2	ZINC000328602115	498871133	/nfs/dbraw/zinc/87/11/33/498871133.db2.gz	AGFNNSUGMYVEMK-MEBBXXQBSA-N	-1	3	368.315	3.161	10	30		FGEEHM
COc1cc(Br)cc(C=NN=c2[nH]c3ccccc3[nH]2)c1[O-]	ZINC000050538721	221032243	/nfs/dbraw/zinc/03/22/43/221032243.db2.gz	NYXVXGYWPIQDPE-IUXPMGMMSA-N	-1	3	361.199	3.486	10	30		FGEEHM
CN1C(=O)c2ccc(N=Cc3cc(Br)ccc3[O-])cc2C1=O	ZINC000254570906	497350022	/nfs/dbraw/zinc/35/00/22/497350022.db2.gz	OCVUEMJXDWHDOA-UHFFFAOYSA-N	-1	3	359.179	3.131	10	30		FGEEHM
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1c([O-])ccc2ccccc12)C31CC1	ZINC000016671205	220191502	/nfs/dbraw/zinc/19/15/02/220191502.db2.gz	CATCDIJZYNTTGI-HFVVASTPSA-N	-1	3	358.397	3.077	10	30		FGEEHM
CC(=NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1c([O-])cccc1O	ZINC000254796870	497351901	/nfs/dbraw/zinc/35/19/01/497351901.db2.gz	BWVKWMCRETZYJU-UHFFFAOYSA-N	-1	3	362.451	3.098	10	30		FGEEHM
C=CCOC(=O)C1=C(C)Nc2[n-]c(=S)nc(N)c2[C@H]1c1ccccc1	ZINC000007260504	494011005	/nfs/dbraw/zinc/01/10/05/494011005.db2.gz	OECNLXQIZPRJPI-ZDUSSCGKSA-N	-1	3	354.435	3.282	10	30		FGEEHM
Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)o1	ZINC000155085496	495830263	/nfs/dbraw/zinc/83/02/63/495830263.db2.gz	ANAMPEQQRGVVER-SNVBAGLBSA-N	-1	3	369.240	3.262	10	30		FGEEHM
Cc1ccc2c(c1)[C@H](NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)[C@@H](C)C2	ZINC000181231752	496321316	/nfs/dbraw/zinc/32/13/16/496321316.db2.gz	WWVMLRYSMLFASH-YEJXKQKISA-N	-1	3	363.461	3.154	10	30		FGEEHM
CC(C)c1ccc(S(=O)(=O)NN=Cc2cc(Cl)ccc2[O-])cc1	ZINC000254759826	497350782	/nfs/dbraw/zinc/35/07/82/497350782.db2.gz	SLGHZJVKPGXWTO-UHFFFAOYSA-N	-1	3	352.843	3.481	10	30		FGEEHM
O=C1/C(=C\c2ccccc2O)SC(=S)N1N=Cc1ccccc1[O-]	ZINC000254813918	497351593	/nfs/dbraw/zinc/35/15/93/497351593.db2.gz	NLNCJEQLEVFVPZ-PQHMUBMVSA-N	-1	3	356.428	3.333	10	30		FGEEHM
COc1ccc(/C=C2\S/C(=N/c3cccc([O-])c3)NC2=O)c(OC)c1	ZINC000005544570	493934526	/nfs/dbraw/zinc/93/45/26/493934526.db2.gz	QXIITEUSBAUZLN-PXNMLYILSA-N	-1	3	356.403	3.301	10	30		FGEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1ccc(Br)cc1C(F)(F)F	ZINC000160810983	496046672	/nfs/dbraw/zinc/04/66/72/496046672.db2.gz	NNXKWVYCRMUDGW-MRVPVSSYSA-N	-1	3	371.178	3.048	10	30		FGEEHM
COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)[C@H](O)C2	ZINC000095099548	291070821	/nfs/dbraw/zinc/07/08/21/291070821.db2.gz	QEQFJQHKUGWUJK-AHKGRUIUSA-N	-1	3	370.401	3.077	10	30	biogenic,in-vitro	FGEEHM
Cc1ccc(/N=C2/NC(=O)/C(=C/c3nc4ccccc4[nH]3)S2)c([O-])c1	ZINC000016904636	220196813	/nfs/dbraw/zinc/19/68/13/220196813.db2.gz	FTRVBIHXBFGKHT-DHDCSXOGSA-N	-1	3	350.403	3.469	10	30		FGEEHM
O=C([O-])[C@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1	ZINC000013800007	494296744	/nfs/dbraw/zinc/29/67/44/494296744.db2.gz	PIZTUXYVFZXAFQ-IBGZPJMESA-N	-1	3	352.434	3.252	10	30		FGEEHM
Cc1ccc(/N=C2\S/C(=C\c3ccc(O)c(O)c3)C(=O)N2C)c([O-])c1	ZINC000016936067	220197292	/nfs/dbraw/zinc/19/72/92/220197292.db2.gz	VBPSRGOEUXYCEU-HUXZFSOPSA-N	-1	3	356.403	3.346	10	30		FGEEHM
CN(C)C(=O)c1ccc2c(c1)C(=O)C(=C1Nc3ccccc3C=C1[O-])C2=O	ZINC000103712260	222342924	/nfs/dbraw/zinc/34/29/24/222342924.db2.gz	UZSOYNKEVRNZHX-ISLYRVAYSA-N	-1	3	360.369	3.046	10	30		FGEEHM
[O-]c1ccc(Br)cc1/C=N/NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000004365326	493875591	/nfs/dbraw/zinc/87/55/91/493875591.db2.gz	FJOVOJOMPBZIEX-OUSYYRBTSA-N	-1	3	368.300	3.141	10	30		FGEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)cc1	ZINC000122022830	494911148	/nfs/dbraw/zinc/91/11/48/494911148.db2.gz	QTURDUWTDUKJFF-HNNXBMFYSA-N	-1	3	354.353	3.010	10	30		FGEEHM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)c(Br)c1	ZINC000236056343	497115736	/nfs/dbraw/zinc/11/57/36/497115736.db2.gz	NJQVFHCNYXBWAL-PELKAZGASA-N	-1	3	363.664	3.073	10	30		FGEEHM
O=C1c2ccccc2C(=O)N1Cc1cccc(C(=N[O-])c2ccncc2)c1	ZINC000263629072	497804000	/nfs/dbraw/zinc/80/40/00/497804000.db2.gz	SRQQMONERRCYGC-UHFFFAOYSA-N	-1	3	357.369	3.104	10	30		FGEEHM