smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cccc(C(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)c1	ZINC000022416577	202085663	/nfs/dbraw/zinc/08/56/63/202085663.db2.gz	SXUIIZNYRXFSEW-UHFFFAOYSA-N	-1	1	334.375	2.999	40	30		EFEBMM
C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)cc1	ZINC000004944404	205730965	/nfs/dbraw/zinc/73/09/65/205730965.db2.gz	BMSQYYPDKVHWGX-GFCCVEGCSA-N	-1	1	343.408	2.531	40	30		EFEBMM
CC(=O)Nc1nc(S(=O)(=O)Cc2cccc3ccccc32)n[n-]1	ZINC000095116162	218281619	/nfs/dbraw/zinc/28/16/19/218281619.db2.gz	YJWDNNWTTAIBSJ-UHFFFAOYSA-N	-1	1	330.369	2.540	40	30		EFEBMM
CC(=O)Nc1nnc(S(=O)(=O)Cc2cccc3ccccc32)[n-]1	ZINC000095116162	218281624	/nfs/dbraw/zinc/28/16/24/218281624.db2.gz	YJWDNNWTTAIBSJ-UHFFFAOYSA-N	-1	1	330.369	2.540	40	30		EFEBMM
CCOC(=O)C(Sc1nc(C)cc(C(F)(F)F)c1C#N)=C(C)[O-]	ZINC000004451084	471465479	/nfs/dbraw/zinc/46/54/79/471465479.db2.gz	ODPZZLMOZQWHQB-NSHDSACASA-N	-1	1	346.330	2.893	40	30		EFEBMM
Cc1[n-]c(=O)c(C#N)c(C)c1CSCC(=O)Nc1ccccc1	ZINC000009703991	471720866	/nfs/dbraw/zinc/72/08/66/471720866.db2.gz	STRDBYJEHBRLHY-UHFFFAOYSA-N	-1	1	327.409	2.735	40	30		EFEBMM
CCn1c2ccccc2nc1N=NCc1ccc(OCC(=O)[O-])cc1	ZINC000408692494	476970668	/nfs/dbraw/zinc/97/06/68/476970668.db2.gz	NSWAHZBXMYFGDK-YBFXNURJSA-N	-1	1	338.367	2.966	40	30		EFEBMM
COc1ccc(NC(=O)C([O-])=CC(=O)c2ccc(OC)cc2)cc1	ZINC000100361097	1416681291	/nfs/dbraw/zinc/68/12/91/1416681291.db2.gz	BGWCXVKTPNUSFV-GZTJUZNOSA-N	-1	1	327.336	2.967	40	30		EFEBMM
CCOC(=O)c1sc([N-]C(=O)c2snnc2C)c(C#N)c1C	ZINC000027788969	1097914566	/nfs/dbraw/zinc/91/45/66/1097914566.db2.gz	SKQKHISEJYUTHA-UHFFFAOYSA-N	-1	1	336.398	2.517	40	30		EFEBMM
CC(=O)Nc1nc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n[n-]1	ZINC000017887717	1099340145	/nfs/dbraw/zinc/34/01/45/1099340145.db2.gz	DYYZGAFLMZDVSE-UHFFFAOYSA-N	-1	1	349.199	2.693	40	30		EFEBMM
CC(=O)Nc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)[n-]1	ZINC000017887717	1099340153	/nfs/dbraw/zinc/34/01/53/1099340153.db2.gz	DYYZGAFLMZDVSE-UHFFFAOYSA-N	-1	1	349.199	2.693	40	30		EFEBMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC(F)(F)F)cc1	ZINC000040116186	213268681	/nfs/dbraw/zinc/26/86/81/213268681.db2.gz	CZAAVCLVVSZBSA-UHFFFAOYSA-N	-1	1	340.323	2.578	40	30		EFEBMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	ZINC000040116186	213268682	/nfs/dbraw/zinc/26/86/82/213268682.db2.gz	CZAAVCLVVSZBSA-UHFFFAOYSA-N	-1	1	340.323	2.578	40	30		EFEBMM
C/N=C1/S/C(=C/c2ccc([O-])c(Br)c2)C(=O)N1C	ZINC000009323309	211067884	/nfs/dbraw/zinc/06/78/84/211067884.db2.gz	RDTYDARNDCRSJY-LYZYBJJASA-N	-1	1	327.203	2.687	40	30		EFEBMM
Cc1cc([C@@H](C)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)c(C)o1	ZINC000095432850	218374929	/nfs/dbraw/zinc/37/49/29/218374929.db2.gz	NQBRLYVYZNISNQ-SNVBAGLBSA-N	-1	1	349.368	2.716	40	30		EFEBMM
C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)cc1	ZINC000004944405	210334976	/nfs/dbraw/zinc/33/49/76/210334976.db2.gz	BMSQYYPDKVHWGX-LBPRGKRZSA-N	-1	1	343.408	2.531	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(Cl)c1)CC(=O)N2	ZINC000004944239	210334470	/nfs/dbraw/zinc/33/44/70/210334470.db2.gz	HWADASPIJRJFOV-NSHDSACASA-N	-1	1	345.811	2.623	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1Cl)CC(=O)N2	ZINC000004944221	471480805	/nfs/dbraw/zinc/48/08/05/471480805.db2.gz	IRXBAENVGJPPNQ-JTQLQIEISA-N	-1	1	345.811	2.623	40	30		EFEBMM
COc1ccccc1CN[C@H](c1ccc(C#N)cc1)[P@](=O)([O-])O	ZINC000012997502	471811764	/nfs/dbraw/zinc/81/17/64/471811764.db2.gz	CGVLQZFNBMHLPY-INIZCTEOSA-N	-1	1	332.296	2.533	40	30		EFEBMM
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(CC#N)cc2)c1	ZINC000029967368	472308842	/nfs/dbraw/zinc/30/88/42/472308842.db2.gz	LREHTVXMPIWHDU-UHFFFAOYSA-N	-1	1	344.392	2.649	40	30		EFEBMM
CS[C@@H]1C(C(=O)C(C)(C)C)C(=CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716463	472747164	/nfs/dbraw/zinc/74/71/64/472747164.db2.gz	FRMZGWWOUXTBAE-OAHLLOKOSA-N	-1	1	327.446	2.560	40	30		EFEBMM
CC[C@H](/C(=N/[O-])c1ccc(Br)cc1)S(=O)(=O)CC	ZINC000096524592	473456433	/nfs/dbraw/zinc/45/64/33/473456433.db2.gz	OLUIQCLHOJJZKB-UWYSJPFYSA-N	-1	1	334.235	2.841	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)[N-]C1=S	ZINC000004723766	210259716	/nfs/dbraw/zinc/25/97/16/210259716.db2.gz	TVYFFHUMHUBDAX-RMKNXTFCSA-N	-1	1	341.219	2.806	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)cc1)CC(=O)N2	ZINC000004944441	210336304	/nfs/dbraw/zinc/33/63/04/210336304.db2.gz	TWLVGQIUUSCGOB-NSHDSACASA-N	-1	1	329.381	2.640	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C)cc1)CC(=O)N2	ZINC000004944179	210333627	/nfs/dbraw/zinc/33/36/27/210333627.db2.gz	RFVCJLBCTOBNPC-GFCCVEGCSA-N	-1	1	327.409	2.831	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(CC)cc1)CC(=O)N2	ZINC000004944184	210333736	/nfs/dbraw/zinc/33/37/36/210333736.db2.gz	PHSKQAOZAVCZKI-ZDUSSCGKSA-N	-1	1	339.420	2.532	40	30		EFEBMM
O=C1Nc2c([O-])cc(Cl)cc2[C@](C#CC2(O)CC2)(C(F)(F)F)O1	ZINC000035644100	471996813	/nfs/dbraw/zinc/99/68/13/471996813.db2.gz	WILFXLMJFSKQRP-CYBMUJFWSA-N	-1	1	347.676	2.894	40	30	in-vitro	EFEBMM
N#CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000029972257	472309984	/nfs/dbraw/zinc/30/99/84/472309984.db2.gz	KVRQDZCRZXJVAK-UHFFFAOYSA-N	-1	1	344.392	2.715	40	30		EFEBMM
C=CC[C@H](CC)NC(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000253431495	474756564	/nfs/dbraw/zinc/75/65/64/474756564.db2.gz	QXDBWWJQALSKTN-NSHDSACASA-N	-1	1	341.433	2.543	40	30		EFEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(F)c(F)c2)cc1	ZINC000004996873	210354305	/nfs/dbraw/zinc/35/43/05/210354305.db2.gz	FAYUPQULOODNSS-UHFFFAOYSA-N	-1	1	326.324	2.988	40	30		EFEBMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(F)c(F)c2)cc1	ZINC000004996873	210354308	/nfs/dbraw/zinc/35/43/08/210354308.db2.gz	FAYUPQULOODNSS-UHFFFAOYSA-N	-1	1	326.324	2.988	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1F)CC(=O)N2	ZINC000004944210	210334059	/nfs/dbraw/zinc/33/40/59/210334059.db2.gz	XNGQLNOARMJGTM-SNVBAGLBSA-N	-1	1	331.372	2.661	40	30		EFEBMM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)c3onc(C)c3C(=O)C=C1O2	ZINC000002027937	277102775	/nfs/dbraw/zinc/10/27/75/277102775.db2.gz	KDNCALBKVMSFES-SFHVURJKSA-N	-1	1	341.319	2.684	40	30		EFEBMM
C=CCN1C(=O)C(=Cc2ccc(OCC)c(OC)c2)C(=O)[N-]C1=S	ZINC000000446757	471361070	/nfs/dbraw/zinc/36/10/70/471361070.db2.gz	KCCMTCCVNSRBFR-FMIVXFBMSA-N	-1	1	346.408	2.747	40	30		EFEBMM
Cc1nc(Nc2nc(C)c(CC#N)c(=O)[n-]2)nc2cc3c(cc12)CCC3	ZINC000014165337	471856094	/nfs/dbraw/zinc/85/60/94/471856094.db2.gz	MCVVGKLUHVFZCR-UHFFFAOYSA-N	-1	1	346.394	2.628	40	30		EFEBMM
CC([O-])=C1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	ZINC000100006437	472524534	/nfs/dbraw/zinc/52/45/34/472524534.db2.gz	CNZIQHGDUXRUJS-QXQCEJBPSA-N	-1	1	336.391	2.828	40	30	in-vitro	EFEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000078544045	472732276	/nfs/dbraw/zinc/73/22/76/472732276.db2.gz	CYKSWBIHLFIWNF-UHFFFAOYSA-N	-1	1	334.353	2.960	40	30		EFEBMM
COc1cc(C=NN=c2[nH]c3ccccc3n2C)cc([N+](=O)[O-])c1[O-]	ZINC000052412209	473104976	/nfs/dbraw/zinc/10/49/76/473104976.db2.gz	AZPUGGKABGYKBH-RQZCQDPDSA-N	-1	1	341.327	2.642	40	30		EFEBMM
Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)N[C@@H](C)c1cccc(C#N)c1	ZINC000096446880	473424912	/nfs/dbraw/zinc/42/49/12/473424912.db2.gz	HSXMBVFBHCOKHK-NSHDSACASA-N	-1	1	338.411	2.739	40	30		EFEBMM
COc1ccccc1[C@H](C#N)[N-]C(=O)C(F)(F)c1ncccc1C	ZINC000225604511	474228893	/nfs/dbraw/zinc/22/88/93/474228893.db2.gz	JMCGWIIBDBEIJD-ZDUSSCGKSA-N	-1	1	331.322	2.872	40	30		EFEBMM
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccc(F)cc1	ZINC000104237953	204101620	/nfs/dbraw/zinc/10/16/20/204101620.db2.gz	AVHZKZLHOGKILJ-ZSOIEALJSA-N	-1	1	327.271	2.865	40	30		EFEBMM
CC[C@H]([N-]S(=O)(=O)c1cccc(F)c1C#N)c1nc(C)cs1	ZINC000096483427	218859384	/nfs/dbraw/zinc/85/93/84/218859384.db2.gz	VVHFRIMAHTVIOO-LBPRGKRZSA-N	-1	1	339.417	2.892	40	30		EFEBMM
O=[N+]([O-])c1cc2oc3c(c2c(C=Nc2nnc[nH]2)c1[O-])CCCC3	ZINC000006862772	471575462	/nfs/dbraw/zinc/57/54/62/471575462.db2.gz	MCBJNEUJLIKCIZ-OMCISZLKSA-N	-1	1	327.300	2.794	40	30		EFEBMM
O=C1Nc2c([O-])cc(Cl)cc2[C@@](C#CC2(O)CC2)(C(F)(F)F)O1	ZINC000022057675	472008502	/nfs/dbraw/zinc/00/85/02/472008502.db2.gz	WILFXLMJFSKQRP-ZDUSSCGKSA-N	-1	1	347.676	2.894	40	30	in-vitro	EFEBMM
CC([O-])=C1C(=O)[C@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O	ZINC000004685855	210247170	/nfs/dbraw/zinc/24/71/70/210247170.db2.gz	SZINUGQCTHLQAZ-JCURWCKSSA-N	-1	1	336.391	2.828	40	30	in-vitro	EFEBMM
Cc1cc(C)c2nc(Nc3nc(C)c(CC#N)c(=O)[n-]3)nc(C)c2c1	ZINC000020673257	212161405	/nfs/dbraw/zinc/16/14/05/212161405.db2.gz	AYCNINTZRXPLNY-UHFFFAOYSA-N	-1	1	334.383	2.756	40	30		EFEBMM
COc1ccc(C([O-])=Cc2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000013212130	211535458	/nfs/dbraw/zinc/53/54/58/211535458.db2.gz	FNKWCLHFEALBOG-OQLLNIDSSA-N	-1	1	339.307	2.734	40	30		EFEBMM
Cc1cc([C@H](C)[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)c(C)o1	ZINC000095432851	218375055	/nfs/dbraw/zinc/37/50/55/218375055.db2.gz	NQBRLYVYZNISNQ-JTQLQIEISA-N	-1	1	349.368	2.716	40	30		EFEBMM
N#Cc1ccc(CS(=O)(=O)[N-]c2cccc(C(F)(F)F)n2)cc1	ZINC000095447998	218391974	/nfs/dbraw/zinc/39/19/74/218391974.db2.gz	FCKKGGPVVOUYTH-UHFFFAOYSA-N	-1	1	341.314	2.914	40	30		EFEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](C)Cc2ccccc2)cc1	ZINC000000002199	471316974	/nfs/dbraw/zinc/31/69/74/471316974.db2.gz	XILWEASNBDKGSA-AWEZNQCLSA-N	-1	1	332.425	2.819	40	30	in-man	EFEBMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H](C)Cc2ccccc2)cc1	ZINC000000002199	471316981	/nfs/dbraw/zinc/31/69/81/471316981.db2.gz	XILWEASNBDKGSA-AWEZNQCLSA-N	-1	1	332.425	2.819	40	30	in-man	EFEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(N(C)C)cc2)cc1	ZINC000000158170	471329119	/nfs/dbraw/zinc/32/91/19/471329119.db2.gz	GRIAZRCYPXFJJF-UHFFFAOYSA-N	-1	1	333.413	2.776	40	30	in-vivo	EFEBMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(N(C)C)cc2)cc1	ZINC000000158170	471329126	/nfs/dbraw/zinc/32/91/26/471329126.db2.gz	GRIAZRCYPXFJJF-UHFFFAOYSA-N	-1	1	333.413	2.776	40	30	in-vivo	EFEBMM
C#Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)OCC)cc2)c1	ZINC000014849698	471880332	/nfs/dbraw/zinc/88/03/32/471880332.db2.gz	NMNVKSYHDJOISM-UHFFFAOYSA-N	-1	1	329.377	2.645	40	30		EFEBMM
O=[N+]([O-])c1cccc(C=N[N-]c2nc3nc4ccccc4c-3[nH][nH+]2)c1[O-]	ZINC000036143324	472001083	/nfs/dbraw/zinc/00/10/83/472001083.db2.gz	NGQOOZFSDQRCBC-IUXPMGMMSA-N	-1	1	349.310	2.566	40	30		EFEBMM
CCOC(=O)[N-]S(=O)(=O)c1cnccc1Nc1cccc(C)c1	ZINC000038928611	472021701	/nfs/dbraw/zinc/02/17/01/472021701.db2.gz	ODHVVIKEJOPBII-UHFFFAOYSA-N	-1	1	335.385	2.773	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)[N-]C1=S	ZINC000223569054	474186357	/nfs/dbraw/zinc/18/63/57/474186357.db2.gz	XRHODKBLCMEEDX-DHZHZOJOSA-N	-1	1	340.326	2.518	40	30		EFEBMM
COc1ccccc1[C@@H](C#N)[N-]C(=O)C(F)(F)c1ncccc1C	ZINC000225604537	474229382	/nfs/dbraw/zinc/22/93/82/474229382.db2.gz	JMCGWIIBDBEIJD-CYBMUJFWSA-N	-1	1	331.322	2.872	40	30		EFEBMM
N#CCCN(CCC#N)c1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000001652381	526456508	/nfs/dbraw/zinc/45/65/08/526456508.db2.gz	YFYBUQFLYHSAPN-KAMYIIQDSA-N	-1	1	342.449	2.809	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2	ZINC000004944246	210333664	/nfs/dbraw/zinc/33/36/64/210333664.db2.gz	UYIHYEPZYNUXIU-LLVKDONJSA-N	-1	1	345.811	2.623	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1Cl)CC(=O)N2	ZINC000004944220	471480088	/nfs/dbraw/zinc/48/00/88/471480088.db2.gz	IRXBAENVGJPPNQ-SNVBAGLBSA-N	-1	1	345.811	2.623	40	30		EFEBMM
CC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)Nc1ccc(Cl)cc1	ZINC000005601753	471512722	/nfs/dbraw/zinc/51/27/22/471512722.db2.gz	JZJLNVHBMKQUJM-WQLSENKSSA-N	-1	1	349.799	2.628	40	30		EFEBMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OC(F)(F)O3)cc1	ZINC000012541927	471779438	/nfs/dbraw/zinc/77/94/38/471779438.db2.gz	JAAPJMKAMOJHCZ-UHFFFAOYSA-N	-1	1	338.291	2.681	40	30		EFEBMM
COc1ccccc1CN[C@@H](c1ccc(C#N)cc1)[P@](=O)([O-])O	ZINC000012997500	471811124	/nfs/dbraw/zinc/81/11/24/471811124.db2.gz	CGVLQZFNBMHLPY-MRXNPFEDSA-N	-1	1	332.296	2.533	40	30		EFEBMM
CC(C)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1	ZINC000016122082	471926476	/nfs/dbraw/zinc/92/64/76/471926476.db2.gz	RDJONFWUVKBPQM-UHFFFAOYSA-N	-1	1	343.408	2.954	40	30		EFEBMM
CS[C@H]1C(C(=O)C(C)(C)C)C(=CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716464	472746794	/nfs/dbraw/zinc/74/67/94/472746794.db2.gz	FRMZGWWOUXTBAE-HNNXBMFYSA-N	-1	1	327.446	2.560	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)[N-]C1=S	ZINC000218204834	474144474	/nfs/dbraw/zinc/14/44/74/474144474.db2.gz	UWXNKNFRJAVYDD-SDNWHVSQSA-N	-1	1	328.437	2.797	40	30		EFEBMM
N#CC(=O)C(=N[N-]c1c(Cl)cc(Cl)cc1Cl)C(=O)C#N	ZINC001554503646	1415018215	/nfs/dbraw/zinc/01/82/15/1415018215.db2.gz	ZQAFLAAOPQTYJA-UHFFFAOYSA-N	-1	1	329.530	2.600	40	30		EFEBMM
CCOc1cc(CN=Nc2nnn[n-]2)ccc1OCc1ccccc1	ZINC000005718558	1423975028	/nfs/dbraw/zinc/97/50/28/1423975028.db2.gz	NLCGLXILAZQMEZ-WOJGMQOQSA-N	-1	1	338.371	2.623	40	30		EFEBMM
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccc(F)cc1	ZINC000104237956	219364003	/nfs/dbraw/zinc/36/40/03/219364003.db2.gz	AVHZKZLHOGKILJ-RIYZIHGNSA-N	-1	1	327.271	2.865	40	30		EFEBMM
N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCCN1CCCCC1	ZINC000019200259	212004354	/nfs/dbraw/zinc/00/43/54/212004354.db2.gz	CWIJIUAFDFEZTD-UHFFFAOYSA-N	-1	1	335.454	2.745	40	30		EFEBMM
Cc1cc2cc(C#N)c(NCC[N-]C(=O)C(F)(F)F)nc2cc1C	ZINC000004964528	210342441	/nfs/dbraw/zinc/34/24/41/210342441.db2.gz	OHYVGYIGZXHPMV-UHFFFAOYSA-N	-1	1	336.317	2.814	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(O)cc1)CC(=O)N2	ZINC000004944440	210335311	/nfs/dbraw/zinc/33/53/11/210335311.db2.gz	TWLVGQIUUSCGOB-LLVKDONJSA-N	-1	1	329.381	2.640	40	30		EFEBMM
O=c1[n-]c(=S)cc(N=Cc2cc(Br)ccc2O)[nH]1	ZINC000005530663	471509571	/nfs/dbraw/zinc/50/95/71/471509571.db2.gz	ZWFCWVQLPDGKDX-WLRTZDKTSA-N	-1	1	326.175	2.651	40	30		EFEBMM
Cc1c(C#N)c(=O)n(-c2ccccc2)nc1[N-]C(=O)OC(C)(C)C	ZINC000005535949	471509790	/nfs/dbraw/zinc/50/97/90/471509790.db2.gz	NTPQFBSLJOXVQX-UHFFFAOYSA-N	-1	1	326.356	2.760	40	30		EFEBMM
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC000008316873	471680115	/nfs/dbraw/zinc/68/01/15/471680115.db2.gz	WWEPOHVEFONEBT-UHFFFAOYSA-N	-1	1	334.372	2.542	40	30		EFEBMM
CCCCc1c(C)nc(NN=Cc2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000016639497	471945177	/nfs/dbraw/zinc/94/51/77/471945177.db2.gz	JRBBKZGGRGZJRK-LICLKQGHSA-N	-1	1	329.360	2.775	40	30		EFEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccc(F)cc2)cc1C	ZINC000062710899	472747145	/nfs/dbraw/zinc/74/71/45/472747145.db2.gz	OWVMXLXFBHRYMC-UHFFFAOYSA-N	-1	1	336.388	2.835	40	30		EFEBMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2ccc(F)cc2)cc1C	ZINC000062710899	472747151	/nfs/dbraw/zinc/74/71/51/472747151.db2.gz	OWVMXLXFBHRYMC-UHFFFAOYSA-N	-1	1	336.388	2.835	40	30		EFEBMM
CCCCCCCOc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408736911	476972344	/nfs/dbraw/zinc/97/23/44/476972344.db2.gz	CRGBXHWIJFHIPV-UHFFFAOYSA-N	-1	1	346.452	2.950	40	30		EFEBMM
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000409381902	476983236	/nfs/dbraw/zinc/98/32/36/476983236.db2.gz	OSYAZYYXGJYKDM-UHFFFAOYSA-N	-1	1	330.409	2.712	40	30		EFEBMM
NC(=O)C1C=CC(=NS(=O)(=O)c2ccc3ccccc3c2)C=C1	ZINC000409415724	476983635	/nfs/dbraw/zinc/98/36/35/476983635.db2.gz	FQUIMESBQSZOSY-UHFFFAOYSA-N	-1	1	326.377	2.824	40	30		EFEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](C)Cc2ccccc2)cc1	ZINC000000347016	525482450	/nfs/dbraw/zinc/48/24/50/525482450.db2.gz	XILWEASNBDKGSA-CQSZACIVSA-N	-1	1	332.425	2.819	40	30		EFEBMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@H](C)Cc2ccccc2)cc1	ZINC000000347016	525482459	/nfs/dbraw/zinc/48/24/59/525482459.db2.gz	XILWEASNBDKGSA-CQSZACIVSA-N	-1	1	332.425	2.819	40	30		EFEBMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(Cl)cn2)cc1	ZINC000000337674	471349125	/nfs/dbraw/zinc/34/91/25/471349125.db2.gz	XUHSSOLDKHJITJ-UHFFFAOYSA-N	-1	1	325.777	2.758	40	30		EFEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cn2)cc1	ZINC000000337674	471349130	/nfs/dbraw/zinc/34/91/30/471349130.db2.gz	XUHSSOLDKHJITJ-UHFFFAOYSA-N	-1	1	325.777	2.758	40	30		EFEBMM
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cc2)c1	ZINC000008294904	471678800	/nfs/dbraw/zinc/67/88/00/471678800.db2.gz	YUTVNCTWQNGSQF-UHFFFAOYSA-N	-1	1	330.409	2.712	40	30		EFEBMM
COc1cc(Br)cc(C=Nn2c(C)n[n-]c2=S)c1O	ZINC000016363385	471932541	/nfs/dbraw/zinc/93/25/41/471932541.db2.gz	SDQHHUPDUOIRAH-WLRTZDKTSA-N	-1	1	343.206	2.608	40	30		EFEBMM
Cc1n[n-]c(=S)n1N=Cc1ccc(Br)c([N+](=O)[O-])c1	ZINC000045926790	472486131	/nfs/dbraw/zinc/48/61/31/472486131.db2.gz	PFCSKYHTDOYLCL-LFYBBSHMSA-N	-1	1	342.178	2.802	40	30		EFEBMM
O=C([N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC1[N+](=O)[O-]	ZINC000078989180	472801586	/nfs/dbraw/zinc/80/15/86/472801586.db2.gz	HRPJCARKKAZIOU-GJZGRUSLSA-N	-1	1	346.364	2.664	40	30		EFEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000052411089	473104957	/nfs/dbraw/zinc/10/49/57/473104957.db2.gz	QJUNYLDWEXHHND-UHFFFAOYSA-N	-1	1	347.392	2.823	40	30		EFEBMM
CC([O-])=C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	ZINC000110970687	473186559	/nfs/dbraw/zinc/18/65/59/473186559.db2.gz	CNZIQHGDUXRUJS-CIGIFLASSA-N	-1	1	336.391	2.828	40	30		EFEBMM
CCCNC(=O)c1cccc(C([O-])=C(C#N)c2nc(C)cc(C)n2)c1	ZINC000096422128	473400433	/nfs/dbraw/zinc/40/04/33/473400433.db2.gz	AENIRRWKCMQXOQ-MRXNPFEDSA-N	-1	1	336.395	2.723	40	30		EFEBMM
CC[C@@H](/C(=N/[O-])c1ccc(Br)cc1)S(=O)(=O)CC	ZINC000096524591	473456419	/nfs/dbraw/zinc/45/64/19/473456419.db2.gz	OLUIQCLHOJJZKB-DLGQCPFBSA-N	-1	1	334.235	2.841	40	30		EFEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000408618368	476969629	/nfs/dbraw/zinc/96/96/29/476969629.db2.gz	KANFWFAXSKLZFT-UHFFFAOYSA-N	-1	1	334.353	2.960	40	30		EFEBMM
O=C(C(N=Nc1cccnc1)=C([O-])c1cccs1)C(F)(F)F	ZINC000004235636	210148448	/nfs/dbraw/zinc/14/84/48/210148448.db2.gz	HUJSGHKHNIXZCC-GRSHGNNSSA-N	-1	1	327.287	2.925	40	30		EFEBMM
Cc1cc2nc(Nc3nc(C)c(CC#N)c(=O)[n-]3)nc(C)c2cc1C	ZINC000020673260	212162505	/nfs/dbraw/zinc/16/25/05/212162505.db2.gz	HILBRSHVFJPBGK-UHFFFAOYSA-N	-1	1	334.383	2.756	40	30		EFEBMM
O=C([N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CC1[N+](=O)[O-]	ZINC000078989174	217167651	/nfs/dbraw/zinc/16/76/51/217167651.db2.gz	HRPJCARKKAZIOU-CABCVRRESA-N	-1	1	346.364	2.664	40	30		EFEBMM
Cc1cc(C(=O)C2=C([O-])CC(C)(C)[C@@H](c3cc(C)no3)C2=O)on1	ZINC000012663488	211431718	/nfs/dbraw/zinc/43/17/18/211431718.db2.gz	RABDAZTUBMJOTR-MRPLLJTBSA-N	-1	1	330.340	2.900	40	30	biogenic	EFEBMM
Cc1cc(C([O-])=C2C(=O)CC(C)(C)[C@@H](c3cc(C)no3)C2=O)on1	ZINC000012663488	211431720	/nfs/dbraw/zinc/43/17/20/211431720.db2.gz	RABDAZTUBMJOTR-MRPLLJTBSA-N	-1	1	330.340	2.900	40	30	biogenic	EFEBMM
CC(C)C(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000016122081	471926805	/nfs/dbraw/zinc/92/68/05/471926805.db2.gz	NZNQWQCJOSUCFT-UHFFFAOYSA-N	-1	1	343.408	2.954	40	30		EFEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OC)c2)cc1	ZINC000223793983	474189846	/nfs/dbraw/zinc/18/98/46/474189846.db2.gz	TUHQUBGCSKYGDF-UHFFFAOYSA-N	-1	1	347.392	2.839	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(C(C)(C)C)c2C)C(=O)[N-]C1=S	ZINC000408960919	476975320	/nfs/dbraw/zinc/97/53/20/476975320.db2.gz	JLCUYSJRTYOFSE-GXDHUFHOSA-N	-1	1	345.468	2.673	40	30		EFEBMM
O=C([O-])c1cc(/C=C/C(=O)c2ccccc2O)c2c(c1)COCO2	ZINC000004023220	210101121	/nfs/dbraw/zinc/10/11/21/210101121.db2.gz	SYNGTKATEQGTES-AATRIKPKSA-N	-1	1	326.304	2.853	40	30	biogenic	EFEBMM
Cc1cc(C=NNc2nc(C)cc(=O)[n-]2)c(C)n1CC(F)(F)F	ZINC000017722008	211971011	/nfs/dbraw/zinc/97/10/11/211971011.db2.gz	XRBIOKIAOFDBBY-NGYBGAFCSA-N	-1	1	327.310	2.505	40	30		EFEBMM
O=C([N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC1[N+](=O)[O-]	ZINC000078989191	217167689	/nfs/dbraw/zinc/16/76/89/217167689.db2.gz	HRPJCARKKAZIOU-LSDHHAIUSA-N	-1	1	346.364	2.664	40	30		EFEBMM
N#Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1	ZINC000007057253	471588901	/nfs/dbraw/zinc/58/89/01/471588901.db2.gz	BQNWGERWVPCCTI-UHFFFAOYSA-N	-1	1	330.365	2.520	40	30		EFEBMM
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C)c2)c1	ZINC000008294908	471679083	/nfs/dbraw/zinc/67/90/83/471679083.db2.gz	XLTDBPVXFHBFIT-UHFFFAOYSA-N	-1	1	330.409	2.712	40	30		EFEBMM
CC([O-])=C1C(=O)[C@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O	ZINC000100151255	472525972	/nfs/dbraw/zinc/52/59/72/472525972.db2.gz	SZINUGQCTHLQAZ-AFAVFJNCSA-N	-1	1	336.391	2.828	40	30	in-vitro	EFEBMM
COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)ccc1C	ZINC000075081478	473120957	/nfs/dbraw/zinc/12/09/57/473120957.db2.gz	KOZSZPWBOSSARA-UHFFFAOYSA-N	-1	1	344.392	2.649	40	30		EFEBMM
Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)N[C@H](C)c1cccc(C#N)c1	ZINC000096446881	473425086	/nfs/dbraw/zinc/42/50/86/473425086.db2.gz	HSXMBVFBHCOKHK-LLVKDONJSA-N	-1	1	338.411	2.739	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2ccccc2O[C@@H](C)CC)C(=O)[N-]C1=S	ZINC000408901629	476974131	/nfs/dbraw/zinc/97/41/31/476974131.db2.gz	GXGMPMWGRZUUNI-SEVUAYLXSA-N	-1	1	344.436	2.677	40	30		EFEBMM
C=CC[C@@H](CC)NC(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1	ZINC000253431492	519095477	/nfs/dbraw/zinc/09/54/77/519095477.db2.gz	QXDBWWJQALSKTN-LLVKDONJSA-N	-1	1	341.433	2.543	40	30		EFEBMM
C=CCN(Cc1cccs1)C(=O)c1ccc(-c2nnn[n-]2)cc1	ZINC000040464683	1424623516	/nfs/dbraw/zinc/62/35/16/1424623516.db2.gz	CSLGPGRXVIFYDH-UHFFFAOYSA-N	-1	1	325.397	2.757	40	30		EFEBMM
CC([O-])=C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	ZINC000100067111	219089831	/nfs/dbraw/zinc/08/98/31/219089831.db2.gz	CNZIQHGDUXRUJS-PTNHGACKSA-N	-1	1	336.391	2.828	40	30	in-vitro	EFEBMM
COc1ccc(C([O-])=Cc2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000104237987	219363931	/nfs/dbraw/zinc/36/39/31/219363931.db2.gz	FNKWCLHFEALBOG-DHDCSXOGSA-N	-1	1	339.307	2.734	40	30		EFEBMM
COc1ccc(C([O-])=Cc2nc3cccc([N+](=O)[O-])c3[nH]c2=O)cc1	ZINC000104238780	219364192	/nfs/dbraw/zinc/36/41/92/219364192.db2.gz	QRXUFVIMYBKKKI-LCYFTJDESA-N	-1	1	339.307	2.734	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(F)c1)CC(=O)N2	ZINC000004944427	210334649	/nfs/dbraw/zinc/33/46/49/210334649.db2.gz	NTYVAXAXRGRUDF-NSHDSACASA-N	-1	1	331.372	2.661	40	30		EFEBMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCC#N	ZINC000005720180	471519263	/nfs/dbraw/zinc/51/92/63/471519263.db2.gz	RJNDIVPZYHMSHY-UXBLZVDNSA-N	-1	1	340.813	2.740	40	30		EFEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1	ZINC000006923486	471578623	/nfs/dbraw/zinc/57/86/23/471578623.db2.gz	KWTKKKBTFYXMQI-UHFFFAOYSA-N	-1	1	349.368	2.926	40	30		EFEBMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(C)cc2[N+](=O)[O-])cc1	ZINC000006923486	471578625	/nfs/dbraw/zinc/57/86/25/471578625.db2.gz	KWTKKKBTFYXMQI-UHFFFAOYSA-N	-1	1	349.368	2.926	40	30		EFEBMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(CC#N)cc1	ZINC000014399511	471871770	/nfs/dbraw/zinc/87/17/70/471871770.db2.gz	VWFSBPLSDPJCCG-UHFFFAOYSA-N	-1	1	331.353	2.770	40	30		EFEBMM
C/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1cccc2ccccc21	ZINC000033694612	471986805	/nfs/dbraw/zinc/98/68/05/471986805.db2.gz	ISVQXUMXQXUPCL-FVOVHSBVSA-N	-1	1	341.392	2.626	40	30		EFEBMM
C/C(=N\N=C1\NC(=O)C(CC(=O)[O-])S1)c1cccc2ccccc21	ZINC000033694613	471986903	/nfs/dbraw/zinc/98/69/03/471986903.db2.gz	ISVQXUMXQXUPCL-LEBHLANCSA-N	-1	1	341.392	2.626	40	30		EFEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2cccc(C(=O)OC)c2)c1	ZINC000057124071	519058813	/nfs/dbraw/zinc/05/88/13/519058813.db2.gz	SZXARSZJBAXJEC-UHFFFAOYSA-N	-1	1	347.392	2.839	40	30		EFEBMM
CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C#N)c2)cc1	ZINC000222998743	545561262	/nfs/dbraw/zinc/56/12/62/545561262.db2.gz	OHOHXULYPUSKEB-UHFFFAOYSA-N	-1	1	345.380	2.927	40	30		EFEBMM
CCc1ccc2nc(Nc3nc(C)c(CC#N)c(=O)[n-]3)nc(C)c2c1	ZINC000020673272	202052944	/nfs/dbraw/zinc/05/29/44/202052944.db2.gz	NKCIWMFQKHZOTL-UHFFFAOYSA-N	-1	1	334.383	2.702	40	30		EFEBMM
CCOC(=O)C(Sc1nc(C)cc(C(F)(F)F)c1C#N)=C(C)[O-]	ZINC000004451082	471465023	/nfs/dbraw/zinc/46/50/23/471465023.db2.gz	ODPZZLMOZQWHQB-LLVKDONJSA-N	-1	1	346.330	2.893	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(F)c1)CC(=O)N2	ZINC000004944426	471480191	/nfs/dbraw/zinc/48/01/91/471480191.db2.gz	NTYVAXAXRGRUDF-LLVKDONJSA-N	-1	1	331.372	2.661	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1F)CC(=O)N2	ZINC000004944211	471480684	/nfs/dbraw/zinc/48/06/84/471480684.db2.gz	XNGQLNOARMJGTM-JTQLQIEISA-N	-1	1	331.372	2.661	40	30		EFEBMM
COc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc([N+](=O)[O-])c1[O-]	ZINC000012530166	471777770	/nfs/dbraw/zinc/77/77/70/471777770.db2.gz	DECCNHGAQNNPIJ-LZYBPNLTSA-N	-1	1	327.300	2.631	40	30		EFEBMM
C/N=C1\S/C(=C/c2ccc([O-])c(Br)c2)C(=O)N1C	ZINC000100248818	472526582	/nfs/dbraw/zinc/52/65/82/472526582.db2.gz	RDTYDARNDCRSJY-QKXPFDBWSA-N	-1	1	327.203	2.687	40	30		EFEBMM
CCCCCCCCCCS(=O)(=O)c1nc(NC(C)=O)n[n-]1	ZINC000103764339	472646629	/nfs/dbraw/zinc/64/66/29/472646629.db2.gz	OKMHWINFYMWSLE-UHFFFAOYSA-N	-1	1	330.454	2.678	40	30		EFEBMM
CCCCCCCCCCS(=O)(=O)c1n[n-]c(NC(C)=O)n1	ZINC000103764339	472646632	/nfs/dbraw/zinc/64/66/32/472646632.db2.gz	OKMHWINFYMWSLE-UHFFFAOYSA-N	-1	1	330.454	2.678	40	30		EFEBMM
CC[C@@H]([N-]S(=O)(=O)c1cccc(F)c1C#N)c1nc(C)cs1	ZINC000096483429	473442238	/nfs/dbraw/zinc/44/22/38/473442238.db2.gz	VVHFRIMAHTVIOO-GFCCVEGCSA-N	-1	1	339.417	2.892	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(C)C)cc2)C(=O)[N-]C1=S	ZINC000223742885	474190620	/nfs/dbraw/zinc/19/06/20/474190620.db2.gz	INWVYVLIZKDOBE-XNTDXEJSSA-N	-1	1	344.436	2.534	40	30		EFEBMM
CC1(C)c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)ccc2NC1=O	ZINC000049659750	214025424	/nfs/dbraw/zinc/02/54/24/214025424.db2.gz	USZJWAULMROZJG-UHFFFAOYSA-N	-1	1	341.392	2.589	40	30		EFEBMM
CCN(CC)c1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000003581854	210059513	/nfs/dbraw/zinc/05/95/13/210059513.db2.gz	LZMDCELROPNDKX-VEGGFIAOSA-N	-1	1	327.380	2.761	40	30		EFEBMM
CCN(CC)c1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000003581840	210059499	/nfs/dbraw/zinc/05/94/99/210059499.db2.gz	LZMDCELROPNDKX-MZEUMTGBSA-N	-1	1	327.380	2.761	40	30		EFEBMM
O=C([N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CC1[N+](=O)[O-]	ZINC000078989184	217167835	/nfs/dbraw/zinc/16/78/35/217167835.db2.gz	HRPJCARKKAZIOU-HUUCEWRRSA-N	-1	1	346.364	2.664	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(Cl)c1)CC(=O)N2	ZINC000004944238	210334830	/nfs/dbraw/zinc/33/48/30/210334830.db2.gz	HWADASPIJRJFOV-LLVKDONJSA-N	-1	1	345.811	2.623	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)cc1)CC(=O)N2	ZINC000004944247	210334762	/nfs/dbraw/zinc/33/47/62/210334762.db2.gz	UYIHYEPZYNUXIU-NSHDSACASA-N	-1	1	345.811	2.623	40	30		EFEBMM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)c3onc(C)c3C(=O)C=C1O2	ZINC000001859321	277102789	/nfs/dbraw/zinc/10/27/89/277102789.db2.gz	KDNCALBKVMSFES-GOSISDBHSA-N	-1	1	341.319	2.684	40	30		EFEBMM
CC([O-])=C1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O	ZINC000003977769	471456926	/nfs/dbraw/zinc/45/69/26/471456926.db2.gz	CNZIQHGDUXRUJS-XCXBDOTBSA-N	-1	1	336.391	2.828	40	30	in-vitro	EFEBMM
CC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)Nc1ccc(Cl)cc1	ZINC000008665305	471696670	/nfs/dbraw/zinc/69/66/70/471696670.db2.gz	JZJLNVHBMKQUJM-XYOKQWHBSA-N	-1	1	349.799	2.628	40	30		EFEBMM
Cc1cc(C(=O)C2=C([O-])CC(C)(C)[C@H](c3cc(C)no3)C2=O)on1	ZINC000012663485	471789340	/nfs/dbraw/zinc/78/93/40/471789340.db2.gz	RABDAZTUBMJOTR-SXWSKBOKSA-N	-1	1	330.340	2.900	40	30	biogenic	EFEBMM
Cc1cc(C([O-])=C2C(=O)CC(C)(C)[C@H](c3cc(C)no3)C2=O)on1	ZINC000012663485	471789343	/nfs/dbraw/zinc/78/93/43/471789343.db2.gz	RABDAZTUBMJOTR-SXWSKBOKSA-N	-1	1	330.340	2.900	40	30	biogenic	EFEBMM
CC([O-])=C1C(=O)[C@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	ZINC000100006438	472525025	/nfs/dbraw/zinc/52/50/25/472525025.db2.gz	CNZIQHGDUXRUJS-RMAWOLMDSA-N	-1	1	336.391	2.828	40	30	in-vitro	EFEBMM
CCCNC(=O)c1cccc(C([O-])=C(C#N)c2nc(C)cc(C)n2)c1	ZINC000096422129	473400245	/nfs/dbraw/zinc/40/02/45/473400245.db2.gz	AENIRRWKCMQXOQ-INIZCTEOSA-N	-1	1	336.395	2.723	40	30		EFEBMM
COc1cc(C=NNc2nc3ccccc3n2C)c([O-])c([N+](=O)[O-])c1	ZINC000408646378	476969501	/nfs/dbraw/zinc/96/95/01/476969501.db2.gz	AWTQJOIXYCCRJA-RQZCQDPDSA-N	-1	1	341.327	2.642	40	30		EFEBMM
Cc1ccc2c(c1)C(=NN=c1nc(-c3ccccc3)cn[n-]1)C(=O)N2	ZINC000004714476	210255789	/nfs/dbraw/zinc/25/57/89/210255789.db2.gz	XBYUVJNXSUOCIE-UHFFFAOYSA-N	-1	1	330.351	2.615	40	30		EFEBMM
Cc1ccc2c(c1)C(=NN=c1nncc(-c3ccccc3)[n-]1)C(=O)N2	ZINC000004714476	210255793	/nfs/dbraw/zinc/25/57/93/210255793.db2.gz	XBYUVJNXSUOCIE-UHFFFAOYSA-N	-1	1	330.351	2.615	40	30		EFEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C)cc1)CC(=O)N2	ZINC000004944178	210334505	/nfs/dbraw/zinc/33/45/05/210334505.db2.gz	RFVCJLBCTOBNPC-LBPRGKRZSA-N	-1	1	327.409	2.831	40	30		EFEBMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000007056116	471588781	/nfs/dbraw/zinc/58/87/81/471588781.db2.gz	ZMAUWGOIEIKGGB-UHFFFAOYSA-N	-1	1	330.365	2.520	40	30		EFEBMM
COc1cc(C=NNc2nc3ccccc3[nH]2)c([O-])c([N+](=O)[O-])c1	ZINC000059720960	472628673	/nfs/dbraw/zinc/62/86/73/472628673.db2.gz	SHLAOSSRBNZOSF-LZYBPNLTSA-N	-1	1	327.300	2.631	40	30		EFEBMM
O=[N+]([O-])c1ccc(NN=Cc2ccc([O-])c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000408935062	476975970	/nfs/dbraw/zinc/97/59/70/476975970.db2.gz	GGNUCUWNMLYDPS-AUWJEWJLSA-N	-1	1	347.243	2.563	40	30		EFEBMM
C=CCN1C(=O)C(=Cc2ccc(N3CCCC3)cc2)C(=O)[N-]C1=S	ZINC000000441015	536296630	/nfs/dbraw/zinc/29/66/30/536296630.db2.gz	KCKSBOLCZRJRHH-NTCAYCPXSA-N	-1	1	341.436	2.940	40	30		EFEBMM
COc1ccc(C([O-])=Cc2nc3cccc([N+](=O)[O-])c3[nH]c2=O)cc1	ZINC000104238785	219364166	/nfs/dbraw/zinc/36/41/66/219364166.db2.gz	QRXUFVIMYBKKKI-UKTHLTGXSA-N	-1	1	339.307	2.734	40	30		EFEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(CC)cc1)CC(=O)N2	ZINC000004944185	210334554	/nfs/dbraw/zinc/33/45/54/210334554.db2.gz	PHSKQAOZAVCZKI-CYBMUJFWSA-N	-1	1	339.420	2.532	40	30		EFEBMM
Cc1cc(=O)[n-]c(NN=Cc2c[nH]c3ccc(Br)cc23)n1	ZINC000018205494	471972771	/nfs/dbraw/zinc/97/27/71/471972771.db2.gz	IVAYROBZVBCMRT-REZTVBANSA-N	-1	1	346.188	2.768	40	30		EFEBMM
Cn1ccnc1-c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000078715162	472758076	/nfs/dbraw/zinc/75/80/76/472758076.db2.gz	NVPHHZUPIXPBHH-UHFFFAOYSA-N	-1	1	338.392	2.760	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C(=O)[N-]C1=S	ZINC000231286694	474262886	/nfs/dbraw/zinc/26/28/86/474262886.db2.gz	KPPNMSOQSIZNOF-DHZHZOJOSA-N	-1	1	340.326	2.518	40	30		EFEBMM
COc1c([O-])ccc(C=C2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-]	ZINC000408718130	476972024	/nfs/dbraw/zinc/97/20/24/476972024.db2.gz	LDHISKYTBDIOJS-UHFFFAOYSA-N	-1	1	325.276	2.772	40	30		EFEBMM
C=CCN1C(=O)/C(=C/c2ccccc2O[C@H](C)CC)C(=O)[N-]C1=S	ZINC000408901632	476973312	/nfs/dbraw/zinc/97/33/12/476973312.db2.gz	GXGMPMWGRZUUNI-SLQMCABGSA-N	-1	1	344.436	2.677	40	30		EFEBMM