smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)S(=O)(=O)c1cccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)c1	ZINC000102949654	520818255	/nfs/dbraw/zinc/81/82/55/520818255.db2.gz	LTMYULHXCFXWND-QOCHGBHMSA-N	-1	0	413.503	2.908	40	30		HFEBRM
O=C(/C=C\c1ccccc1)c1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1	ZINC000031870825	527657617	/nfs/dbraw/zinc/65/76/17/527657617.db2.gz	QIWRCEIMHKJKJJ-SREVYHEPSA-N	-1	0	422.525	2.953	40	30		HFEBRM
COc1cc(CN=Nc2nnn[n-]2)cc(Br)c1OCc1ccccc1	ZINC000016195693	558778194	/nfs/dbraw/zinc/77/81/94/558778194.db2.gz	CWEFOPFVRKRAIC-GIJQJNRQSA-N	-1	0	403.240	2.996	40	30		HFEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101316589	559146107	/nfs/dbraw/zinc/14/61/07/559146107.db2.gz	BZWFBGPTPRVANY-KZLHXAFESA-N	-1	0	424.544	2.666	40	30		HFEBRM
CCOc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCC(=O)[O-]	ZINC000409203533	560693792	/nfs/dbraw/zinc/69/37/92/560693792.db2.gz	XRFNOZTZFQADKD-NVMNQCDNSA-N	-1	0	404.335	2.811	40	30		HFEBRM
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)ccc1OCCO	ZINC000006490565	568936662	/nfs/dbraw/zinc/93/66/62/568936662.db2.gz	JGLAKNNZWGRNAR-BOPFTXTBSA-N	-1	0	414.439	2.656	40	30		HFEBRM
C=CCN1C(=O)C(=Cc2ccc(O[C@H](C)C(=O)[O-])c(OCC)c2)C(=O)NC1=S	ZINC000015012660	569004423	/nfs/dbraw/zinc/00/44/23/569004423.db2.gz	VRGCLWPDBPBRMM-NASPGAHYSA-N	-1	0	404.444	2.590	40	30		HFEBRM
N#C[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	ZINC000242425565	569401675	/nfs/dbraw/zinc/40/16/75/569401675.db2.gz	BPDRCHRYEYNIIR-INMHGKMJSA-N	-1	0	406.257	2.983	40	30		HFEBRM
C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1O	ZINC000009260362	519124247	/nfs/dbraw/zinc/12/42/47/519124247.db2.gz	RTINBWMWDAESMX-BOPFTXTBSA-N	-1	0	424.478	2.969	40	30		HFEBRM
CCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1	ZINC000040396798	522712009	/nfs/dbraw/zinc/71/20/09/522712009.db2.gz	FECWARLZCYLLPT-MRXNPFEDSA-N	-1	0	412.446	2.968	40	30		HFEBRM
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccccc1	ZINC000408593654	557511566	/nfs/dbraw/zinc/51/15/66/557511566.db2.gz	MZHFJTCWMKPBSB-WOJGMQOQSA-N	-1	0	422.437	2.980	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccnc1	ZINC000408741763	557808720	/nfs/dbraw/zinc/80/87/20/557808720.db2.gz	NSPQDBUEMHNIMO-PFHXIJNMSA-N	-1	0	403.261	2.611	40	30		HFEBRM
C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@@H](O)C2	ZINC000096111522	560061267	/nfs/dbraw/zinc/06/12/67/560061267.db2.gz	KFFKMHLZUAKCOH-IHMXKHASSA-N	-1	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OC	ZINC000408866458	560648469	/nfs/dbraw/zinc/64/84/69/560648469.db2.gz	GUHPAYLGFSBDLZ-LGMDPLHJSA-N	-1	0	404.422	2.936	40	30		HFEBRM
C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1	ZINC000408939440	560656200	/nfs/dbraw/zinc/65/62/00/560656200.db2.gz	SNYNWJLZRZIZAO-AQTBWJFISA-N	-1	0	406.394	2.704	40	30		HFEBRM
CC(C)Oc1c(Br)cc(Br)cc1CN=Nc1nnn[n-]1	ZINC000006762708	557719980	/nfs/dbraw/zinc/71/99/80/557719980.db2.gz	LAWQEFIYWNLBSQ-LHHJGKSTSA-N	-1	0	404.066	2.958	40	30		HFEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)s1	ZINC000223520850	559124213	/nfs/dbraw/zinc/12/42/13/559124213.db2.gz	VOCGTDYMBUSHMP-UHFFFAOYSA-N	-1	0	400.507	2.584	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000101303753	559144780	/nfs/dbraw/zinc/14/47/80/559144780.db2.gz	VSLKGFCGSYPKNR-ZXOZMNBCSA-N	-1	0	404.300	2.508	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000101311918	559145568	/nfs/dbraw/zinc/14/55/68/559145568.db2.gz	YKYANFPRXLAOPT-SQOMMQFJSA-N	-1	0	404.300	2.508	40	30		HFEBRM
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1	ZINC000004026375	560597287	/nfs/dbraw/zinc/59/72/87/560597287.db2.gz	LIMGICFXHVUYQP-YMAHXTNASA-N	-1	0	420.477	2.942	40	30		HFEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N	ZINC000408845446	560646493	/nfs/dbraw/zinc/64/64/93/560646493.db2.gz	GXLJZRLFEMAHSJ-GZTJUZNOSA-N	-1	0	405.410	2.881	40	30		HFEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1ccc(F)cc1	ZINC000409071528	560673410	/nfs/dbraw/zinc/67/34/10/560673410.db2.gz	GUQBLRVVSIMMFM-UHFFFAOYSA-N	-1	0	410.401	2.891	40	30		HFEBRM
CC1=NOC(=O)/C1=C\c1cc(Br)c(OCC(=O)[O-])c(Br)c1	ZINC000409088407	560675128	/nfs/dbraw/zinc/67/51/28/560675128.db2.gz	JEVGOJQIQTUMJO-WAPJZHGLSA-N	-1	0	419.025	2.991	40	30		HFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)cc(OC)c1O	ZINC000409175420	560687107	/nfs/dbraw/zinc/68/71/07/560687107.db2.gz	YWKUDXGEXLXQQU-RVDMUPIBSA-N	-1	0	424.478	2.969	40	30		HFEBRM
O=C([O-])[C@H](NC(=O)Cc1ccccc1)[C@H](O)c1ccc(/N=C\c2ccccc2O)cc1	ZINC000016478596	560860955	/nfs/dbraw/zinc/86/09/55/560860955.db2.gz	YHIUHAZYYVUUBO-NTCDWBGLSA-N	-1	0	418.449	2.988	40	30		HFEBRM
C=CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1	ZINC000217489322	569038822	/nfs/dbraw/zinc/03/88/22/569038822.db2.gz	FDRWOGFIFCQNJP-UHFFFAOYSA-N	-1	0	420.487	2.521	40	30		HFEBRM
C=CCNS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)[O-])c1	ZINC000217569160	569039086	/nfs/dbraw/zinc/03/90/86/569039086.db2.gz	SFOPGFOJSOYTLT-UHFFFAOYSA-N	-1	0	420.487	2.521	40	30		HFEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000006920600	525350218	/nfs/dbraw/zinc/35/02/18/525350218.db2.gz	UMCOPRVWQAHGFW-BAUNJBLISA-N	-1	0	418.534	2.884	40	30		HFEBRM
COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408741480	557807927	/nfs/dbraw/zinc/80/79/27/557807927.db2.gz	MFCIVCKUUICJEI-SBUZPKSBSA-N	-1	0	415.858	2.893	40	30		HFEBRM
Cc1ccc(C)c(NC(=O)C([O-])=C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	ZINC000017216098	558825948	/nfs/dbraw/zinc/82/59/48/558825948.db2.gz	YXWSTVMWRYIPNV-KRWDZBQOSA-N	-1	0	409.358	2.680	40	30		HFEBRM
C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2	ZINC000096111521	560061215	/nfs/dbraw/zinc/06/12/15/560061215.db2.gz	KFFKMHLZUAKCOH-KXJNKWKMSA-N	-1	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	ZINC000006600540	560631969	/nfs/dbraw/zinc/63/19/69/560631969.db2.gz	KCZFHOSDVYYFEH-QGOAFFKASA-N	-1	0	420.421	2.772	40	30		HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1	ZINC000408805592	560643390	/nfs/dbraw/zinc/64/33/90/560643390.db2.gz	HCVVLAAENNUKAV-XMHGGMMESA-N	-1	0	418.405	2.542	40	30		HFEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCC#N	ZINC000408914333	560653753	/nfs/dbraw/zinc/65/37/53/560653753.db2.gz	XQVPTDYKMHTHQT-MHWRWJLKSA-N	-1	0	409.373	2.793	40	30		HFEBRM
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1	ZINC000118918505	560869569	/nfs/dbraw/zinc/86/95/69/560869569.db2.gz	FRRZIPPXTFWZML-JBAFZSFZSA-N	-1	0	402.487	2.850	40	30		HFEBRM
O=C([O-])c1cccc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)c1	ZINC000254483709	569318556	/nfs/dbraw/zinc/31/85/56/569318556.db2.gz	PHCSURIKAUXLGI-UHFFFAOYSA-N	-1	0	411.393	2.857	40	30		HFEBRM
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1C#N	ZINC000408589063	569385987	/nfs/dbraw/zinc/38/59/87/569385987.db2.gz	DMLVWMQOEGMRET-RQZCQDPDSA-N	-1	0	421.409	2.513	40	30		HFEBRM
COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3OC)nc2C(=O)[O-])cc1	ZINC000409207496	569386929	/nfs/dbraw/zinc/38/69/29/569386929.db2.gz	VGHZUAUBCVPJCN-XFXZXTDPSA-N	-1	0	403.394	2.990	40	30		HFEBRM
COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408741478	557808024	/nfs/dbraw/zinc/80/80/24/557808024.db2.gz	MFCIVCKUUICJEI-LKKXKRCMSA-N	-1	0	415.858	2.893	40	30		HFEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1Cl	ZINC000408743192	557809105	/nfs/dbraw/zinc/80/91/05/557809105.db2.gz	ZOWVXLNDVFZBHI-YVJZOELXSA-N	-1	0	415.858	2.893	40	30		HFEBRM
COC(=O)c1ccc(C)c(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1	ZINC000408756386	557818058	/nfs/dbraw/zinc/81/80/58/557818058.db2.gz	ZIRABVOTEKWOJU-VBHHZLGVSA-N	-1	0	409.467	2.856	40	30		HFEBRM
CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302254	559144692	/nfs/dbraw/zinc/14/46/92/559144692.db2.gz	BWXIQQXZEJGNRO-BSMWSGRKSA-N	-1	0	424.544	2.666	40	30		HFEBRM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)n1	ZINC000102943020	559153706	/nfs/dbraw/zinc/15/37/06/559153706.db2.gz	BVNJUTIYJPUMGH-UHFFFAOYSA-N	-1	0	420.450	2.804	40	30		HFEBRM
Cc1nnc([S-])n(/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)c1=O	ZINC000408822250	560645629	/nfs/dbraw/zinc/64/56/29/560645629.db2.gz	LJGRMJFFPRAHLH-FOKLQQMPSA-N	-1	0	400.467	2.992	40	30		HFEBRM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])ccc3C)c2C)C(=O)NC1=S	ZINC000408902381	560652212	/nfs/dbraw/zinc/65/22/12/560652212.db2.gz	ICHGZHJOUZCFEB-LICLKQGHSA-N	-1	0	423.494	2.913	40	30		HFEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1cccc(F)c1	ZINC000409074441	560672756	/nfs/dbraw/zinc/67/27/56/560672756.db2.gz	LROSCAGABRRHEB-UHFFFAOYSA-N	-1	0	410.401	2.891	40	30		HFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)[O-]	ZINC000409291154	560707428	/nfs/dbraw/zinc/70/74/28/560707428.db2.gz	OUXQDECQECHWTQ-UHFFFAOYSA-N	-1	0	416.231	2.813	40	30		HFEBRM
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000108094839	569353390	/nfs/dbraw/zinc/35/33/90/569353390.db2.gz	LGIYZJJMKBZZJG-SFQUDFHCSA-N	-1	0	421.478	2.991	40	30		HFEBRM
N#C[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2	ZINC000252514979	569387962	/nfs/dbraw/zinc/38/79/62/569387962.db2.gz	FPPLIQBDTOMUFB-NUJGCVRESA-N	-1	0	405.815	2.603	40	30		HFEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(CC(C)C)[C@H]2SC)cc1OC	ZINC000062716456	569388566	/nfs/dbraw/zinc/38/85/66/569388566.db2.gz	GXTNEEIAQOYNRD-FQEVSTJZSA-N	-1	0	407.488	2.845	40	30		HFEBRM
O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1[O-]	ZINC000408728226	557785884	/nfs/dbraw/zinc/78/58/84/557785884.db2.gz	XGXVWDXMJLFLJU-FYJGNVAPSA-N	-1	0	420.433	2.697	40	30		HFEBRM
C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000225092850	559269707	/nfs/dbraw/zinc/26/97/07/559269707.db2.gz	FOBZBIDSBMMZHV-UHFFFAOYSA-N	-1	0	406.416	2.748	40	30		HFEBRM
C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000408805822	560643411	/nfs/dbraw/zinc/64/34/11/560643411.db2.gz	HVJMHWGRCOUULC-LICLKQGHSA-N	-1	0	423.381	2.835	40	30		HFEBRM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)NC1=S	ZINC000408903577	560652435	/nfs/dbraw/zinc/65/24/35/560652435.db2.gz	ZXWRZYUKSFDTAF-SFQUDFHCSA-N	-1	0	422.462	2.777	40	30		HFEBRM
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)ccc1OCC#N	ZINC000408916303	560654255	/nfs/dbraw/zinc/65/42/55/560654255.db2.gz	BLCNNNPOCFFVAT-GDNBJRDFSA-N	-1	0	411.414	2.568	40	30		HFEBRM
COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cccc(OC)c3)c(C#N)c2=O)cc1	ZINC000409198333	569386811	/nfs/dbraw/zinc/38/68/11/569386811.db2.gz	CTDHDEHJOBMMGQ-WDZFZDKYSA-N	-1	0	403.394	2.990	40	30		HFEBRM
CCc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@H]2SC)cc1	ZINC000062716366	569388590	/nfs/dbraw/zinc/38/85/90/569388590.db2.gz	BSBZSYOKHBTJCH-VFNWGFHPSA-N	-1	0	403.500	2.913	40	30		HFEBRM
CCc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@H]2SC)cc1	ZINC000062716364	569388615	/nfs/dbraw/zinc/38/86/15/569388615.db2.gz	BSBZSYOKHBTJCH-BTYIYWSLSA-N	-1	0	403.500	2.913	40	30		HFEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1	ZINC000223714988	519091056	/nfs/dbraw/zinc/09/10/56/519091056.db2.gz	HZZCMXJMHJBZTL-UHFFFAOYSA-N	-1	0	422.557	2.916	40	30		HFEBRM
O=C([O-])[C@@H](NC(=O)Cc1ccccc1)[C@@H](O)c1ccc(/N=C\c2ccccc2O)cc1	ZINC000016478605	527651578	/nfs/dbraw/zinc/65/15/78/527651578.db2.gz	YHIUHAZYYVUUBO-FZXKNJBPSA-N	-1	0	418.449	2.988	40	30		HFEBRM
CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1C=NC(=S)NCc1ccccc1	ZINC000016958458	558810309	/nfs/dbraw/zinc/81/03/09/558810309.db2.gz	USAMCDGOMYVPJB-SAPNQHFASA-N	-1	0	408.483	2.912	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000101303741	559144759	/nfs/dbraw/zinc/14/47/59/559144759.db2.gz	VSLKGFCGSYPKNR-SQOMMQFJSA-N	-1	0	404.300	2.508	40	30		HFEBRM
COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)c1	ZINC000408760692	559276019	/nfs/dbraw/zinc/27/60/19/559276019.db2.gz	DGQVJVQSJWHJDE-OLIBUNOHSA-N	-1	0	409.467	2.856	40	30		HFEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(CC)cc2)C1=O	ZINC000408806334	560643542	/nfs/dbraw/zinc/64/35/42/560643542.db2.gz	BBEZSEBDCWTJDD-CPNJWEJPSA-N	-1	0	404.422	2.936	40	30		HFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1O	ZINC000408952351	560657188	/nfs/dbraw/zinc/65/71/88/560657188.db2.gz	NKMRGQGYONGEKB-OVCLIPMQSA-N	-1	0	422.393	2.524	40	30		HFEBRM
C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)[O-]	ZINC000409366061	560715415	/nfs/dbraw/zinc/71/54/15/560715415.db2.gz	YQIHSAOEUWFHIM-ZDUSSCGKSA-N	-1	0	423.425	2.573	40	30		HFEBRM
COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1ccc(C(=O)[O-])cc1	ZINC000223734560	568557661	/nfs/dbraw/zinc/55/76/61/568557661.db2.gz	QDMPOEXFHGTJJW-PYCFMQQDSA-N	-1	0	413.455	2.680	40	30		HFEBRM
CC(=O)N1C(=O)C(=NNc2cccc(C(=O)[O-])c2)c2cc(Br)ccc21	ZINC000101572232	568936397	/nfs/dbraw/zinc/93/63/97/568936397.db2.gz	UXZHJVSWPWPPGZ-HKWRFOASSA-N	-1	0	402.204	2.857	40	30		HFEBRM
COC(=O)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(F)cc3)nc2C(=O)[O-])cc1	ZINC000409202100	569386927	/nfs/dbraw/zinc/38/69/27/569386927.db2.gz	ZMCGRRQJGAKFIU-WCIBSUBMSA-N	-1	0	419.368	2.898	40	30		HFEBRM
Cc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1	ZINC000040396007	526314142	/nfs/dbraw/zinc/31/41/42/526314142.db2.gz	BLZYABZOANRLMV-CYBMUJFWSA-N	-1	0	415.862	2.624	40	30		HFEBRM
N#Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408531389	557303901	/nfs/dbraw/zinc/30/39/01/557303901.db2.gz	GVJWECMSJWNZII-AWEZNQCLSA-N	-1	0	411.215	2.922	40	30		HFEBRM
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])[C@H]1C=C[C@@H]2CC1	ZINC000002933348	557428038	/nfs/dbraw/zinc/42/80/38/557428038.db2.gz	QAKRZOFDQHVMJX-BUVXMNRISA-N	-1	0	420.219	2.594	40	30		HFEBRM
Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)[N-]N(c2ccccc2)C1=O	ZINC000100281445	557759394	/nfs/dbraw/zinc/75/93/94/557759394.db2.gz	POODMBMVTYSDGH-LFIBNONCSA-N	-1	0	409.405	2.835	40	30		HFEBRM
Cc1ccc2c(c1)oc(=O)cc2[C@H](/C=C1/C(=O)c2cc(F)ccc2O[C@@H]1O)C(=O)[O-]	ZINC000019680941	558956616	/nfs/dbraw/zinc/95/66/16/558956616.db2.gz	NWNLNVNXZBLMRO-XLWCSTDLSA-N	-1	0	410.353	2.929	40	30		HFEBRM
N#CCN1CCC[C@H]1c1ccnc([N-]c2nc(C(=O)NCc3ccco3)cs2)n1	ZINC000585294362	559127121	/nfs/dbraw/zinc/12/71/21/559127121.db2.gz	QGTVXOMTAKYVON-INIZCTEOSA-N	-1	0	409.475	2.860	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308770	559145156	/nfs/dbraw/zinc/14/51/56/559145156.db2.gz	SIAWFUYXQJVGAG-GWCPFFAYSA-N	-1	0	404.300	2.508	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315860	559146062	/nfs/dbraw/zinc/14/60/62/559146062.db2.gz	KBOAHYCHBAZFKG-BMIAZUDFSA-N	-1	0	404.300	2.508	40	30		HFEBRM
COC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)c1	ZINC000408760693	559276039	/nfs/dbraw/zinc/27/60/39/559276039.db2.gz	DGQVJVQSJWHJDE-VBHHZLGVSA-N	-1	0	409.467	2.856	40	30		HFEBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000408763222	560629386	/nfs/dbraw/zinc/62/93/86/560629386.db2.gz	RRSJUWLVUUSXGA-DGURAOSJSA-N	-1	0	412.427	2.678	40	30		HFEBRM
O=[N+]([O-])c1cc(C=NNC(=Nc2ccccn2)c2ccccn2)c([O-])c([N+](=O)[O-])c1	ZINC000013476841	560810998	/nfs/dbraw/zinc/81/09/98/560810998.db2.gz	YXHFYSBSJPNOKG-SRZZPIQSSA-N	-1	0	407.346	2.891	40	30		HFEBRM
CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000002889847	568814719	/nfs/dbraw/zinc/81/47/19/568814719.db2.gz	RGVNBDYTTOZBSA-UHFFFAOYSA-N	-1	0	420.447	2.840	40	30		HFEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(CC(C)C)[C@@H]2SC)cc1OC	ZINC000062716455	569388577	/nfs/dbraw/zinc/38/85/77/569388577.db2.gz	GXTNEEIAQOYNRD-HXUWFJFHSA-N	-1	0	407.488	2.845	40	30		HFEBRM
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1	ZINC000013423897	523469673	/nfs/dbraw/zinc/46/96/73/523469673.db2.gz	YZWQTYLWROOLJW-BLRPHQBRSA-N	-1	0	413.455	2.984	40	30		HFEBRM
CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408755519	557817273	/nfs/dbraw/zinc/81/72/73/557817273.db2.gz	ODIIUJXMIMRLSW-MTEVNVADSA-N	-1	0	409.467	2.938	40	30		HFEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)s1	ZINC000223657828	559163496	/nfs/dbraw/zinc/16/34/96/559163496.db2.gz	WGNUBCKVCXBRFY-UHFFFAOYSA-N	-1	0	410.546	2.916	40	30		HFEBRM
Cc1nn(-c2nc(C)cc(C)n2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1C#N	ZINC000014608429	559170716	/nfs/dbraw/zinc/17/07/16/559170716.db2.gz	LPQHDOQTMUNPJW-UHFFFAOYSA-N	-1	0	402.867	2.913	40	30		HFEBRM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2Cl)c1=O	ZINC000100423265	559199575	/nfs/dbraw/zinc/19/95/75/559199575.db2.gz	MDXNCSNPPGEQGN-ZHZULCJRSA-N	-1	0	402.823	2.506	40	30		HFEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1C	ZINC000408762440	560559423	/nfs/dbraw/zinc/55/94/23/560559423.db2.gz	KSFAQMMFXFRSTA-OLIBUNOHSA-N	-1	0	409.467	2.856	40	30		HFEBRM
Cc1ccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)cc1	ZINC000408765180	560629791	/nfs/dbraw/zinc/62/97/91/560629791.db2.gz	KMZARCALXLLCKA-CSMVZQPBSA-N	-1	0	422.510	2.598	40	30		HFEBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC#N	ZINC000408784431	560641389	/nfs/dbraw/zinc/64/13/89/560641389.db2.gz	SOMPZIZJZFQFGN-SFQUDFHCSA-N	-1	0	405.410	2.963	40	30		HFEBRM
C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O	ZINC000408801896	560642550	/nfs/dbraw/zinc/64/25/50/560642550.db2.gz	WODNEQJZIVHDMD-GHRIWEEISA-N	-1	0	406.394	2.704	40	30		HFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1O	ZINC000409072633	560673472	/nfs/dbraw/zinc/67/34/72/560673472.db2.gz	JZVMWUGONPPUJW-GZTJUZNOSA-N	-1	0	408.410	2.891	40	30		HFEBRM
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Br)c2)C1=O	ZINC000409141207	560683490	/nfs/dbraw/zinc/68/34/90/560683490.db2.gz	UPQINTXWDUQCOS-IZZDOVSWSA-N	-1	0	415.627	2.645	40	30		HFEBRM
C[C@H](Oc1ccc2ccccc2c1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000409360579	560716035	/nfs/dbraw/zinc/71/60/35/560716035.db2.gz	BAOQYNXDPYROCU-ZDUSSCGKSA-N	-1	0	403.394	2.989	40	30		HFEBRM
CCc1n[n-]c(=S)n1N=Cc1cc(I)c(O)c(OC)c1	ZINC000045925710	560861602	/nfs/dbraw/zinc/86/16/02/560861602.db2.gz	HZBHMBRLGRKBRV-MKMNVTDBSA-N	-1	0	404.233	2.704	40	30		HFEBRM
N#C[C@@]1(C(=O)[O-])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218212753	568836378	/nfs/dbraw/zinc/83/63/78/568836378.db2.gz	BPDRCHRYEYNIIR-HLLBOEOZSA-N	-1	0	406.257	2.983	40	30		HFEBRM
N#Cc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408531400	557304216	/nfs/dbraw/zinc/30/42/16/557304216.db2.gz	GVJWECMSJWNZII-CQSZACIVSA-N	-1	0	411.215	2.922	40	30		HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1Br	ZINC000408692634	557709265	/nfs/dbraw/zinc/70/92/65/557709265.db2.gz	RGCYIENUQKHZKL-GXDHUFHOSA-N	-1	0	417.259	2.866	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308780	559145146	/nfs/dbraw/zinc/14/51/46/559145146.db2.gz	SIAWFUYXQJVGAG-XVHVMQSESA-N	-1	0	404.300	2.508	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308767	559145182	/nfs/dbraw/zinc/14/51/82/559145182.db2.gz	SIAWFUYXQJVGAG-BMIAZUDFSA-N	-1	0	404.300	2.508	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000101311921	559145562	/nfs/dbraw/zinc/14/55/62/559145562.db2.gz	YKYANFPRXLAOPT-LVOBAJNXSA-N	-1	0	404.300	2.508	40	30		HFEBRM
C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2	ZINC000096111520	560061209	/nfs/dbraw/zinc/06/12/09/560061209.db2.gz	KFFKMHLZUAKCOH-JNQOSRSFSA-N	-1	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRM
O=C([O-])COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409356639	560715520	/nfs/dbraw/zinc/71/55/20/560715520.db2.gz	GUPXXDNGLWLVAO-UHFFFAOYSA-N	-1	0	408.197	2.755	40	30		HFEBRM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccc(OC)cc2)c1=O	ZINC000009010429	557015859	/nfs/dbraw/zinc/01/58/59/557015859.db2.gz	UFKVKTMMWWTBAP-UHFFFAOYSA-N	-1	0	424.453	2.849	40	30		HFEBRM
N#Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408534050	557319380	/nfs/dbraw/zinc/31/93/80/557319380.db2.gz	KYCRERFYQLKJHI-OAHLLOKOSA-N	-1	0	411.215	2.922	40	30		HFEBRM
CN(C)c1nc(=NN=Cc2cccc([N+](=O)[O-])c2[O-])nc(Nc2ccc(F)cc2)[nH]1	ZINC000408721149	557768971	/nfs/dbraw/zinc/76/89/71/557768971.db2.gz	LHGNUTMZXDZPCZ-KEBDBYFISA-N	-1	0	412.385	2.880	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(O)cc1	ZINC000408740079	557805828	/nfs/dbraw/zinc/80/58/28/557805828.db2.gz	DADGZTXKPINTDW-MRGVZLDZSA-N	-1	0	418.272	2.921	40	30		HFEBRM
COC(=O)c1ccc(C)c(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1	ZINC000408756376	557818085	/nfs/dbraw/zinc/81/80/85/557818085.db2.gz	ZIRABVOTEKWOJU-OLIBUNOHSA-N	-1	0	409.467	2.856	40	30		HFEBRM
N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)NCc4ccco4)cs3)n2)C1	ZINC000585294932	559137833	/nfs/dbraw/zinc/13/78/33/559137833.db2.gz	WCPLNSPWQKHJQE-AWEZNQCLSA-N	-1	0	423.502	2.903	40	30		HFEBRM
C/C(=N\N=C1\NC(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S1)c1ccccc1	ZINC000004996756	560619549	/nfs/dbraw/zinc/61/95/49/560619549.db2.gz	DKHCFIFKSPMIOW-PLVXZXGYSA-N	-1	0	410.455	2.725	40	30		HFEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC#N	ZINC000408778401	560640829	/nfs/dbraw/zinc/64/08/29/560640829.db2.gz	UALHEFVXXVYREF-XNTDXEJSSA-N	-1	0	411.801	2.917	40	30		HFEBRM
C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O	ZINC000408810747	560643994	/nfs/dbraw/zinc/64/39/94/560643994.db2.gz	URMWXUGIYLPOEY-LDADJPATSA-N	-1	0	408.410	2.935	40	30		HFEBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C2=O)cc1	ZINC000408987994	560661875	/nfs/dbraw/zinc/66/18/75/560661875.db2.gz	QBQDOHDWWQQIOB-ATVHPVEESA-N	-1	0	405.410	2.826	40	30		HFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OC	ZINC000409068424	560672586	/nfs/dbraw/zinc/67/25/86/560672586.db2.gz	RKNVTLWSJMORLG-GZTJUZNOSA-N	-1	0	408.410	2.804	40	30		HFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1[O-]	ZINC000409300200	560707876	/nfs/dbraw/zinc/70/78/76/560707876.db2.gz	VCCHOPZLTBMJJG-UHFFFAOYSA-N	-1	0	403.192	2.963	40	30		HFEBRM
C#CCOc1c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)cc1OC	ZINC000409321158	560709154	/nfs/dbraw/zinc/70/91/54/560709154.db2.gz	FGHMSOCAWSUQOP-PLNGDYQASA-N	-1	0	422.191	2.750	40	30		HFEBRM
C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)[O-]	ZINC000409366056	560715442	/nfs/dbraw/zinc/71/54/42/560715442.db2.gz	YQIHSAOEUWFHIM-CYBMUJFWSA-N	-1	0	423.425	2.573	40	30		HFEBRM
C=CCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)[O-]	ZINC000217622382	569039033	/nfs/dbraw/zinc/03/90/33/569039033.db2.gz	FJBBDIQLDPGVGG-UHFFFAOYSA-N	-1	0	420.487	2.521	40	30		HFEBRM
Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccccc2C(=O)[O-])c1C	ZINC000408730167	571308838	/nfs/dbraw/zinc/30/88/38/571308838.db2.gz	ODVNKNSWBILBBU-UFFVCSGVSA-N	-1	0	403.402	3.517	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(O)c1	ZINC000408741027	557806542	/nfs/dbraw/zinc/80/65/42/557806542.db2.gz	JILNXNGDGDGVPK-MRGVZLDZSA-N	-1	0	418.272	2.921	40	30		HFEBRM
COC(=O)c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1Cl	ZINC000408743189	557809129	/nfs/dbraw/zinc/80/91/29/557809129.db2.gz	ZOWVXLNDVFZBHI-MNUWJXFPSA-N	-1	0	415.858	2.893	40	30		HFEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O	ZINC000408818825	560644757	/nfs/dbraw/zinc/64/47/57/560644757.db2.gz	YLOQRNSMGMIXJK-CPNJWEJPSA-N	-1	0	420.421	2.772	40	30		HFEBRM
C=CCN1C(=O)N/C(=C/c2cc(Br)cc(Br)c2[O-])C1=O	ZINC000409132404	560680628	/nfs/dbraw/zinc/68/06/28/560680628.db2.gz	ZQSKHOXBVVVLKQ-BJMVGYQFSA-N	-1	0	402.042	2.996	40	30		HFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000409305891	560708933	/nfs/dbraw/zinc/70/89/33/560708933.db2.gz	OJZMEEMKICUJDD-UHFFFAOYSA-N	-1	0	403.192	2.963	40	30		HFEBRM
N#C[C@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218177347	568927249	/nfs/dbraw/zinc/92/72/49/568927249.db2.gz	FPPLIQBDTOMUFB-BQFCYCMXSA-N	-1	0	405.815	2.603	40	30		HFEBRM
N#C[C@@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218177425	568927304	/nfs/dbraw/zinc/92/73/04/568927304.db2.gz	FPPLIQBDTOMUFB-XYJFISCASA-N	-1	0	405.815	2.603	40	30		HFEBRM
CC(C)(C)c1ccc(S(=O)(=O)OCC(=O)Nc2cccc(C(=O)[O-])c2O)cc1	ZINC000001750480	557284848	/nfs/dbraw/zinc/28/48/48/557284848.db2.gz	PUGANBUQFRUOJL-UHFFFAOYSA-N	-1	0	407.444	2.732	40	30		HFEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1	ZINC000408538272	557346361	/nfs/dbraw/zinc/34/63/61/557346361.db2.gz	ZUWVBUGTMGTEOP-BBJIBYMTSA-N	-1	0	400.232	2.919	40	30		HFEBRM
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])[C@@H]1C=C[C@H]2CC1	ZINC000016677454	558798933	/nfs/dbraw/zinc/79/89/33/558798933.db2.gz	ROTCRKQINHPNEV-VPJLCSKMSA-N	-1	0	420.219	2.594	40	30		HFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])cc1	ZINC000409297715	560707831	/nfs/dbraw/zinc/70/78/31/560707831.db2.gz	MCGAQLCKWAOZLG-UHFFFAOYSA-N	-1	0	416.231	2.813	40	30		HFEBRM
C#CCOc1c(Br)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000409342955	560711834	/nfs/dbraw/zinc/71/18/34/560711834.db2.gz	FMPAZROTOLHAOW-SNAWJCMRSA-N	-1	0	422.191	2.750	40	30		HFEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(CC(C)C)[C@@H]2SC)c(OC)c1	ZINC000062716445	569388583	/nfs/dbraw/zinc/38/85/83/569388583.db2.gz	CNRINQDSJBGVEH-HXUWFJFHSA-N	-1	0	407.488	2.845	40	30		HFEBRM
N#C[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	ZINC000242425568	569401706	/nfs/dbraw/zinc/40/17/06/569401706.db2.gz	BPDRCHRYEYNIIR-UXLLHSPISA-N	-1	0	406.257	2.983	40	30		HFEBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000408535379	557332178	/nfs/dbraw/zinc/33/21/78/557332178.db2.gz	NVWNUWCRHHROIX-CYBMUJFWSA-N	-1	0	416.777	2.858	40	30		HFEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408741268	557806718	/nfs/dbraw/zinc/80/67/18/557806718.db2.gz	LBUFPQVGWGMLQJ-LKKXKRCMSA-N	-1	0	415.858	2.893	40	30		HFEBRM
COc1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)cc1OC	ZINC000013568720	558843800	/nfs/dbraw/zinc/84/38/00/558843800.db2.gz	XLXIVFCIUMDJBS-UHFFFAOYSA-N	-1	0	417.468	2.915	40	30		HFEBRM
CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c(O)c([C@@H](C)CO)c(O)c3C(=O)C(=O)C2C1(C)C	ZINC000068601821	558863690	/nfs/dbraw/zinc/86/36/90/558863690.db2.gz	MJCCDVKRNHYYMN-BCFOBXKBSA-N	-1	0	420.458	2.917	40	30		HFEBRM
N#CCN1CCC[C@H]1c1ccnc([N-]c2nc(C(=O)NCc3ccncc3)cs2)n1	ZINC000585294580	559127112	/nfs/dbraw/zinc/12/71/12/559127112.db2.gz	SBCREHSZQWKUKJ-KRWDZBQOSA-N	-1	0	420.502	2.662	40	30		HFEBRM
COc1ccc(OC)c(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)c1	ZINC000013990378	559129995	/nfs/dbraw/zinc/12/99/95/559129995.db2.gz	PSIZKQLLXCUOIU-UHFFFAOYSA-N	-1	0	417.468	2.915	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000101311924	559145573	/nfs/dbraw/zinc/14/55/73/559145573.db2.gz	YKYANFPRXLAOPT-ZXOZMNBCSA-N	-1	0	404.300	2.508	40	30		HFEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000408818323	560644767	/nfs/dbraw/zinc/64/47/67/560644767.db2.gz	XMHATTFEYSMVFV-XDHOZWIPSA-N	-1	0	404.422	2.990	40	30		HFEBRM
C=CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Br)c2)C(=O)NC1=S	ZINC000408903819	560652535	/nfs/dbraw/zinc/65/25/35/560652535.db2.gz	ZXPYYHLCOWHBPY-XBXARRHUSA-N	-1	0	401.669	2.621	40	30		HFEBRM
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(CC#N)cc3)s2)c1	ZINC000223329427	568545395	/nfs/dbraw/zinc/54/53/95/568545395.db2.gz	KLLHJFUICUIBNL-UHFFFAOYSA-N	-1	0	413.484	2.966	40	30		HFEBRM
O=C([O-])[C@H](NC(=O)Cc1ccccc1)[C@@H](O)c1ccc(/N=C\c2ccccc2O)cc1	ZINC000016478599	526308577	/nfs/dbraw/zinc/30/85/77/526308577.db2.gz	YHIUHAZYYVUUBO-RDCFJGSHSA-N	-1	0	418.449	2.988	40	30		HFEBRM
Cc1ccc2c(c1)oc(=O)cc2[C@H](/C=C1/C(=O)c2cc(F)ccc2O[C@H]1O)C(=O)[O-]	ZINC000006789105	557721391	/nfs/dbraw/zinc/72/13/91/557721391.db2.gz	NWNLNVNXZBLMRO-OTHJUGFGSA-N	-1	0	410.353	2.929	40	30		HFEBRM
O=C(/C=C/c1ccccc1)c1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1	ZINC000016958869	558810400	/nfs/dbraw/zinc/81/04/00/558810400.db2.gz	QIWRCEIMHKJKJJ-VOTSOKGWSA-N	-1	0	422.525	2.953	40	30		HFEBRM
N#CCN1CCC[C@@H]1c1ccnc([N-]c2nc(C(=O)NCc3ccccn3)cs2)n1	ZINC000585293361	559125874	/nfs/dbraw/zinc/12/58/74/559125874.db2.gz	FMESORIFPPOGCD-QGZVFWFLSA-N	-1	0	420.502	2.662	40	30		HFEBRM
Cc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000408964674	560658877	/nfs/dbraw/zinc/65/88/77/560658877.db2.gz	FDEWMCLATXXRCQ-JJFYIABZSA-N	-1	0	413.455	2.896	40	30		HFEBRM
COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O	ZINC000409199154	569386830	/nfs/dbraw/zinc/38/68/30/569386830.db2.gz	HGXUSPASUPHMDK-FLIBITNWSA-N	-1	0	418.365	2.890	40	30		HFEBRM
COc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1	ZINC000409206920	569386847	/nfs/dbraw/zinc/38/68/47/569386847.db2.gz	NIHBJDQPEMNAFN-IZZDOVSWSA-N	-1	0	418.365	2.890	40	30		HFEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408741270	557806801	/nfs/dbraw/zinc/80/68/01/557806801.db2.gz	LBUFPQVGWGMLQJ-SBUZPKSBSA-N	-1	0	415.858	2.893	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315869	559146021	/nfs/dbraw/zinc/14/60/21/559146021.db2.gz	KBOAHYCHBAZFKG-XVHVMQSESA-N	-1	0	404.300	2.508	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315863	559146045	/nfs/dbraw/zinc/14/60/45/559146045.db2.gz	KBOAHYCHBAZFKG-GWCPFFAYSA-N	-1	0	404.300	2.508	40	30		HFEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101316583	559146122	/nfs/dbraw/zinc/14/61/22/559146122.db2.gz	BZWFBGPTPRVANY-ZUIHOSHSSA-N	-1	0	424.544	2.666	40	30		HFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC	ZINC000224730868	559255240	/nfs/dbraw/zinc/25/52/40/559255240.db2.gz	OAYBRXDPDXCTNY-UHFFFAOYSA-N	-1	0	413.499	2.702	40	30		HFEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	ZINC000408800824	560642315	/nfs/dbraw/zinc/64/23/15/560642315.db2.gz	PPMGQYALKGRMDE-MHWRWJLKSA-N	-1	0	423.381	2.835	40	30		HFEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2C)C1=O	ZINC000408801167	560642475	/nfs/dbraw/zinc/64/24/75/560642475.db2.gz	RWXRMMRAJOYXLU-LDADJPATSA-N	-1	0	404.422	2.990	40	30		HFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O	ZINC000409064961	560672170	/nfs/dbraw/zinc/67/21/70/560672170.db2.gz	JPIRVOGLMLEOBX-MHWRWJLKSA-N	-1	0	423.381	2.704	40	30		HFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000409273983	560705258	/nfs/dbraw/zinc/70/52/58/560705258.db2.gz	BBMMCJWXBUVVAS-UHFFFAOYSA-N	-1	0	403.192	2.963	40	30		HFEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC	ZINC000107894786	569353117	/nfs/dbraw/zinc/35/31/17/569353117.db2.gz	LZGBOAXAWOZULK-RIYZIHGNSA-N	-1	0	414.801	2.616	40	30		HFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)OC)ccc1Cl	ZINC000026533822	518943546	/nfs/dbraw/zinc/94/35/46/518943546.db2.gz	HYTOGODSDDTFCB-UHFFFAOYSA-N	-1	0	408.863	2.843	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000101315866	559146051	/nfs/dbraw/zinc/14/60/51/559146051.db2.gz	KBOAHYCHBAZFKG-CGXJIKNUSA-N	-1	0	404.300	2.508	40	30		HFEBRM
C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000224790698	559257673	/nfs/dbraw/zinc/25/76/73/559257673.db2.gz	KBIYIFYSLDWPBK-UHFFFAOYSA-N	-1	0	406.416	2.748	40	30		HFEBRM
Cc1ccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)cc1	ZINC000408765187	560629786	/nfs/dbraw/zinc/62/97/86/560629786.db2.gz	KMZARCALXLLCKA-JVMBGAFUSA-N	-1	0	422.510	2.598	40	30		HFEBRM
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OCC	ZINC000409138913	560683018	/nfs/dbraw/zinc/68/30/18/560683018.db2.gz	JRJLNZWCDCMUPY-LFIBNONCSA-N	-1	0	401.440	2.947	40	30		HFEBRM
COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O[C@H](C)C(=O)[O-]	ZINC000409249212	560701996	/nfs/dbraw/zinc/70/19/96/560701996.db2.gz	SQACKSGPJKJFCQ-SVXRXWARSA-N	-1	0	404.335	2.810	40	30		HFEBRM
O=C([O-])[C@@H](NC(=O)Cc1ccc(/N=C/c2ccccc2O)cc1)[C@@H](O)c1ccccc1	ZINC000003172750	568476609	/nfs/dbraw/zinc/47/66/09/568476609.db2.gz	JYZFIZWUQUAQIB-FLFXYHILSA-N	-1	0	418.449	2.988	40	30		HFEBRM
N#CCc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000224732585	568594196	/nfs/dbraw/zinc/59/41/96/568594196.db2.gz	AOYMOXZNPVPHQM-UHFFFAOYSA-N	-1	0	409.261	2.795	40	30		HFEBRM
O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])CCCC3	ZINC000059433751	568706735	/nfs/dbraw/zinc/70/67/35/568706735.db2.gz	BQORNVYZZXURGX-FBCYGCLPSA-N	-1	0	415.387	2.741	40	30		HFEBRM
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1	ZINC000012656734	520611914	/nfs/dbraw/zinc/61/19/14/520611914.db2.gz	LIMGICFXHVUYQP-VVIPXABMSA-N	-1	0	420.477	2.942	40	30		HFEBRM
Cc1ccc2[nH]c3nc(N=NCc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])nnc3c2c1	ZINC000015017479	526110566	/nfs/dbraw/zinc/11/05/66/526110566.db2.gz	RMCCGGFZKHEZLU-CNHKJKLMSA-N	-1	0	408.334	2.783	40	30		HFEBRM
Cc1cc2oc(C)c(S(=O)(=O)/N=C(\[O-])Nc3ccc(Cl)cc3)c(=O)c2c(=O)o1	ZINC000001642408	557278286	/nfs/dbraw/zinc/27/82/86/557278286.db2.gz	KPQPTZCQWUUZJS-UHFFFAOYSA-N	-1	0	424.818	2.731	40	30		HFEBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000408535381	557332203	/nfs/dbraw/zinc/33/22/03/557332203.db2.gz	NVWNUWCRHHROIX-ZDUSSCGKSA-N	-1	0	416.777	2.858	40	30		HFEBRM
O=C([O-])[C@@H](NC(=O)Cc1ccc(/N=C/c2ccccc2O)cc1)[C@H](O)c1ccccc1	ZINC000005666718	557667475	/nfs/dbraw/zinc/66/74/75/557667475.db2.gz	JYZFIZWUQUAQIB-FYPJQRNGSA-N	-1	0	418.449	2.988	40	30		HFEBRM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N	ZINC000015013942	558701341	/nfs/dbraw/zinc/70/13/41/558701341.db2.gz	NEHBUAJYTUMFOU-DHDCSXOGSA-N	-1	0	411.801	2.917	40	30		HFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1	ZINC000223829588	559179523	/nfs/dbraw/zinc/17/95/23/559179523.db2.gz	VPAYDYYZBMRXLS-UHFFFAOYSA-N	-1	0	408.863	2.843	40	30		HFEBRM
COC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1C	ZINC000408762444	560559462	/nfs/dbraw/zinc/55/94/62/560559462.db2.gz	KSFAQMMFXFRSTA-VBHHZLGVSA-N	-1	0	409.467	2.856	40	30		HFEBRM
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC#N	ZINC000408987574	560661845	/nfs/dbraw/zinc/66/18/45/560661845.db2.gz	FTXLNHMLUZDPER-LFIBNONCSA-N	-1	0	407.451	2.737	40	30		HFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc(OCC)c1OC	ZINC000409390628	560718746	/nfs/dbraw/zinc/71/87/46/560718746.db2.gz	GHOLFRXKDVFMMM-SFQUDFHCSA-N	-1	0	407.426	2.884	40	30		HFEBRM
CN(C)c1nc(=NN=Cc2cccc([N+](=O)[O-])c2[O-])nc(NCc2ccccc2)[nH]1	ZINC000036022861	522332060	/nfs/dbraw/zinc/33/20/60/522332060.db2.gz	CFIVXXRPJOXILQ-CIAFOILYSA-N	-1	0	408.422	2.610	40	30		HFEBRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)ON1C(=O)c2cccc3cccc(c32)C1=O	ZINC000226857558	526237391	/nfs/dbraw/zinc/23/73/91/526237391.db2.gz	AQCKQXYQOGKWTC-UHFFFAOYSA-N	-1	0	411.391	2.763	40	30		HFEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408533799	557317806	/nfs/dbraw/zinc/31/78/06/557317806.db2.gz	KSWCJQZDGJXVJU-CQSZACIVSA-N	-1	0	401.806	2.959	40	30		HFEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1	ZINC000408538275	557346480	/nfs/dbraw/zinc/34/64/80/557346480.db2.gz	ZUWVBUGTMGTEOP-UWOKGBPVSA-N	-1	0	400.232	2.919	40	30		HFEBRM
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3CCCCC3=O)cc2)nc(OC)n1	ZINC000017952845	558828878	/nfs/dbraw/zinc/82/88/78/558828878.db2.gz	DVBHAUFRZBEAGP-SEYXRHQNSA-N	-1	0	418.475	2.734	40	30		HFEBRM
N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCC(=O)Nc1ccc2c(c1)OCO2	ZINC000004945713	560616978	/nfs/dbraw/zinc/61/69/78/560616978.db2.gz	JLDQNPJLNMFNFY-UHFFFAOYSA-N	-1	0	401.425	2.626	40	30		HFEBRM
O=C([O-])c1cc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)ccc1O	ZINC000408846968	560646616	/nfs/dbraw/zinc/64/66/16/560646616.db2.gz	LUUZLEJQAXINEA-FSJBWODESA-N	-1	0	407.426	2.655	40	30		HFEBRM
C=CCc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OCC(=O)[O-]	ZINC000408851785	560646864	/nfs/dbraw/zinc/64/68/64/560646864.db2.gz	GDDOKWAKGZWLHA-CIAFOILYSA-N	-1	0	418.471	2.508	40	30		HFEBRM
C=CCN1C(=O)/C(=C\c2ccccc2OCc2cccc(C(=O)[O-])c2)C(=O)NC1=S	ZINC000408902455	560652228	/nfs/dbraw/zinc/65/22/28/560652228.db2.gz	NYPGPMBWTGSPML-SFQUDFHCSA-N	-1	0	422.462	2.777	40	30		HFEBRM
C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409360704	560716132	/nfs/dbraw/zinc/71/61/32/560716132.db2.gz	BXNMXEVTKUHXMJ-UHFFFAOYSA-N	-1	0	423.425	2.575	40	30		HFEBRM
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(CC#N)cc3)s2)cc1	ZINC000223399984	568547536	/nfs/dbraw/zinc/54/75/36/568547536.db2.gz	QEVPNJOUTRIFLA-UHFFFAOYSA-N	-1	0	413.484	2.966	40	30		HFEBRM
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)s1	ZINC000225848770	568680303	/nfs/dbraw/zinc/68/03/03/568680303.db2.gz	SKNSNBZLERMBBD-UHFFFAOYSA-N	-1	0	413.484	2.966	40	30		HFEBRM
O=C([O-])c1ccc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1	ZINC000408730579	557791682	/nfs/dbraw/zinc/79/16/82/557791682.db2.gz	RJGVCDHDHSWPCE-KSEXSDGBSA-N	-1	0	411.393	2.857	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1	ZINC000408739869	557805730	/nfs/dbraw/zinc/80/57/30/557805730.db2.gz	BCKHFGCSKJEPGW-MRGVZLDZSA-N	-1	0	417.834	2.710	40	30		HFEBRM
C=CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000224816924	559258754	/nfs/dbraw/zinc/25/87/54/559258754.db2.gz	IHHDSQCMHUTOIX-UHFFFAOYSA-N	-1	0	407.444	2.549	40	30		HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	ZINC000408802852	560642822	/nfs/dbraw/zinc/64/28/22/560642822.db2.gz	IFJRCRDRUVGBGO-LDADJPATSA-N	-1	0	404.422	2.990	40	30		HFEBRM
C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	ZINC000408810650	560643990	/nfs/dbraw/zinc/64/39/90/560643990.db2.gz	PRMHAEAEZJRWQW-NBVRZTHBSA-N	-1	0	418.405	2.542	40	30		HFEBRM
C#CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2CC)C1=O	ZINC000408868307	560648703	/nfs/dbraw/zinc/64/87/03/560648703.db2.gz	NXBNLOUXHIVULN-AQTBWJFISA-N	-1	0	404.422	2.936	40	30		HFEBRM
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S1	ZINC000409088130	560674956	/nfs/dbraw/zinc/67/49/56/560674956.db2.gz	DLFHEIZGJWSTFQ-LCYFTJDESA-N	-1	0	406.416	2.648	40	30		HFEBRM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc(Cl)c2)c1=O	ZINC000100530592	560725158	/nfs/dbraw/zinc/72/51/58/560725158.db2.gz	KEGCNUJUOQDNDD-XSFVSMFZSA-N	-1	0	402.823	2.506	40	30		HFEBRM
N#C[C@@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218212939	568836389	/nfs/dbraw/zinc/83/63/89/568836389.db2.gz	BPDRCHRYEYNIIR-YQQAZPJKSA-N	-1	0	406.257	2.983	40	30		HFEBRM
CCc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@@H]3CCCO3)[C@@H]2SC)cc1	ZINC000062716363	569388597	/nfs/dbraw/zinc/38/85/97/569388597.db2.gz	BSBZSYOKHBTJCH-YCRPNKLZSA-N	-1	0	403.500	2.913	40	30		HFEBRM
CC[C@@]1(C)NC(=O)N(N=Cc2cc(Br)cc(Br)c2[O-])C1=O	ZINC000020934721	523732142	/nfs/dbraw/zinc/73/21/42/523732142.db2.gz	FADFIFJTLNCHBI-JWYAVWBNSA-N	-1	0	419.073	2.972	40	30		HFEBRM
Cc1cccc2c3nnc(N=NCc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])nc3[nH]c21	ZINC000015015564	524969187	/nfs/dbraw/zinc/96/91/87/524969187.db2.gz	LTKARBKPJDGVAZ-CNHKJKLMSA-N	-1	0	408.334	2.783	40	30		HFEBRM
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])[C@H]1C=C[C@@H]2CC1	ZINC000002932250	557428043	/nfs/dbraw/zinc/42/80/43/557428043.db2.gz	ROTCRKQINHPNEV-BUVXMNRISA-N	-1	0	420.219	2.594	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccnc1	ZINC000408741767	557808971	/nfs/dbraw/zinc/80/89/71/557808971.db2.gz	NSPQDBUEMHNIMO-VDLQQMNMSA-N	-1	0	403.261	2.611	40	30		HFEBRM
COC(=O)c1ccccc1NC(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000013568714	558843734	/nfs/dbraw/zinc/84/37/34/558843734.db2.gz	MMOOKYJENRBEHN-UHFFFAOYSA-N	-1	0	415.452	2.684	40	30		HFEBRM
N#CCN1CCC[C@@H]1c1ccnc([N-]c2nc(C(=O)NCc3ccco3)cs2)n1	ZINC000585294365	559127159	/nfs/dbraw/zinc/12/71/59/559127159.db2.gz	QGTVXOMTAKYVON-MRXNPFEDSA-N	-1	0	409.475	2.860	40	30		HFEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	ZINC000408984825	560662088	/nfs/dbraw/zinc/66/20/88/560662088.db2.gz	SVFRXJHETLOQLJ-AQTBWJFISA-N	-1	0	404.422	2.936	40	30		HFEBRM
CC(NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O	ZINC000104840591	560855229	/nfs/dbraw/zinc/85/52/29/560855229.db2.gz	AJWKBFSKZICXGY-AWEZNQCLSA-N	-1	0	410.511	2.956	40	30		HFEBRM
N#C[C@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000252514978	569387918	/nfs/dbraw/zinc/38/79/18/569387918.db2.gz	FPPLIQBDTOMUFB-JZXOWHBKSA-N	-1	0	405.815	2.603	40	30		HFEBRM
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1	ZINC000072330337	558808782	/nfs/dbraw/zinc/80/87/82/558808782.db2.gz	FRRZIPPXTFWZML-PUBNGXKVSA-N	-1	0	402.487	2.850	40	30		HFEBRM
CN(C)c1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)cc1	ZINC000004945708	560617024	/nfs/dbraw/zinc/61/70/24/560617024.db2.gz	ODJATILZKRNPLD-UHFFFAOYSA-N	-1	0	400.485	2.964	40	30		HFEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O	ZINC000408804404	560643121	/nfs/dbraw/zinc/64/31/21/560643121.db2.gz	FOKDDDMJWDONOT-LDADJPATSA-N	-1	0	404.422	2.990	40	30		HFEBRM
Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c43)C2=O)cc1C(=O)[O-]	ZINC000226858536	568824714	/nfs/dbraw/zinc/82/47/14/568824714.db2.gz	HSSUMPWLPZNTGX-UHFFFAOYSA-N	-1	0	411.391	2.763	40	30		HFEBRM
N#C[C@@]1(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218177274	568927257	/nfs/dbraw/zinc/92/72/57/568927257.db2.gz	FPPLIQBDTOMUFB-SOLBZPMBSA-N	-1	0	405.815	2.603	40	30		HFEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC	ZINC000016691695	569005376	/nfs/dbraw/zinc/00/53/76/569005376.db2.gz	XSDJIHLOFGBUKG-AQTBWJFISA-N	-1	0	420.421	2.772	40	30		HFEBRM
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(N)=O	ZINC000035168474	569362576	/nfs/dbraw/zinc/36/25/76/569362576.db2.gz	XZIWGCGHRSMEHH-PHEZNEECSA-N	-1	0	403.485	2.824	40	30		HFEBRM
COc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000409202086	569386813	/nfs/dbraw/zinc/38/68/13/569386813.db2.gz	ZIBBMOGIMAIVBZ-WCIBSUBMSA-N	-1	0	418.365	2.890	40	30		HFEBRM
N#Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408534049	557319343	/nfs/dbraw/zinc/31/93/43/557319343.db2.gz	KYCRERFYQLKJHI-HNNXBMFYSA-N	-1	0	411.215	2.922	40	30		HFEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1	ZINC000408538273	557346403	/nfs/dbraw/zinc/34/64/03/557346403.db2.gz	ZUWVBUGTMGTEOP-PFHZTYADSA-N	-1	0	400.232	2.919	40	30		HFEBRM
O=C([O-])[C@H](NC(=O)Cc1ccc(/N=C/c2ccccc2O)cc1)[C@H](O)c1ccccc1	ZINC000005666731	557667445	/nfs/dbraw/zinc/66/74/45/557667445.db2.gz	JYZFIZWUQUAQIB-JPDUQLBUSA-N	-1	0	418.449	2.988	40	30		HFEBRM
Cc1ccc2c(c1)oc(=O)cc2[C@@H](/C=C1/C(=O)c2cc(F)ccc2O[C@H]1O)C(=O)[O-]	ZINC000006789100	557721174	/nfs/dbraw/zinc/72/11/74/557721174.db2.gz	NWNLNVNXZBLMRO-YIIXJSOISA-N	-1	0	410.353	2.929	40	30		HFEBRM
O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1)CCCC3	ZINC000408732047	557799244	/nfs/dbraw/zinc/79/92/44/557799244.db2.gz	ONBDSPITGQAQDN-FBCYGCLPSA-N	-1	0	415.387	2.741	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(O)cc1	ZINC000408740078	557805872	/nfs/dbraw/zinc/80/58/72/557805872.db2.gz	DADGZTXKPINTDW-FRSZACSASA-N	-1	0	418.272	2.921	40	30		HFEBRM
CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408755520	557817301	/nfs/dbraw/zinc/81/73/01/557817301.db2.gz	ODIIUJXMIMRLSW-SLCIXIPPSA-N	-1	0	409.467	2.938	40	30		HFEBRM
CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c(O)c([C@H](C)CO)c(O)c3C(=O)C(=O)C2C1(C)C	ZINC000068601827	558863645	/nfs/dbraw/zinc/86/36/45/558863645.db2.gz	MJCCDVKRNHYYMN-FGVQXUMUSA-N	-1	0	420.458	2.917	40	30		HFEBRM
CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302248	559144680	/nfs/dbraw/zinc/14/46/80/559144680.db2.gz	BWXIQQXZEJGNRO-KZLHXAFESA-N	-1	0	424.544	2.666	40	30		HFEBRM
NS(=O)(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1	ZINC000101436225	559146913	/nfs/dbraw/zinc/14/69/13/559146913.db2.gz	MHXUJBOIFNPAKK-HIXSDJFHSA-N	-1	0	419.466	2.553	40	30		HFEBRM
CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1	ZINC000408761514	559276230	/nfs/dbraw/zinc/27/62/30/559276230.db2.gz	FMHCZTIRZDYPGA-ORWNMUSCSA-N	-1	0	409.467	2.938	40	30		HFEBRM
CCOC(=O)c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c1	ZINC000408761515	559276251	/nfs/dbraw/zinc/27/62/51/559276251.db2.gz	FMHCZTIRZDYPGA-QQZPLFJDSA-N	-1	0	409.467	2.938	40	30		HFEBRM
C=CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCc1ccc(OC)c(OC)c1	ZINC000217438020	569038930	/nfs/dbraw/zinc/03/89/30/569038930.db2.gz	NGHJQWKNKPJGTN-UHFFFAOYSA-N	-1	0	420.487	2.521	40	30		HFEBRM
O=C([O-])c1ccc(C/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	ZINC000143153699	569363082	/nfs/dbraw/zinc/36/30/82/569363082.db2.gz	SUFJIUCVBVKZET-ZVHZXABRSA-N	-1	0	405.454	2.817	40	30		HFEBRM
COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3)nc2C(=O)[O-])cc1OC	ZINC000409199553	569386692	/nfs/dbraw/zinc/38/66/92/569386692.db2.gz	OXHIEKMZWTYOJL-NTMALXAHSA-N	-1	0	403.394	2.990	40	30		HFEBRM
COc1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(OC)cc3)nc2C(=O)[O-])cc1	ZINC000409204323	569386898	/nfs/dbraw/zinc/38/68/98/569386898.db2.gz	FIWFOKDUDZCIKN-XGICHPGQSA-N	-1	0	403.394	2.990	40	30		HFEBRM
Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000009259805	569392118	/nfs/dbraw/zinc/39/21/18/569392118.db2.gz	BXFSXTCTDSMEKJ-LZYBPNLTSA-N	-1	0	424.482	2.883	40	30		HFEBRM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)cc2)c1=O	ZINC000100530595	527109661	/nfs/dbraw/zinc/10/96/61/527109661.db2.gz	YBTADOKSSCFPJM-XSFVSMFZSA-N	-1	0	402.823	2.506	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNNc1ccccc1	ZINC000408743329	557809904	/nfs/dbraw/zinc/80/99/04/557809904.db2.gz	VRFJYJPHFRQTAJ-LEBHLANCSA-N	-1	0	417.288	2.911	40	30		HFEBRM
Cc1[n-]n(CN2CCOCC2)c(=O)c1N=Nc1cc(Cl)c(Cl)cc1Cl	ZINC000013408175	558531900	/nfs/dbraw/zinc/53/19/00/558531900.db2.gz	UQVHSTYXWXQQQV-ZHZULCJRSA-N	-1	0	404.685	2.923	40	30		HFEBRM
O=C([O-])[C@@H](NC(=O)Cc1ccccc1)[C@H](O)c1ccc(/N=C\c2ccccc2O)cc1	ZINC000016478602	558793807	/nfs/dbraw/zinc/79/38/07/558793807.db2.gz	YHIUHAZYYVUUBO-VUNVKCIYSA-N	-1	0	418.449	2.988	40	30		HFEBRM
N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)NCc4ccco4)cs3)n2)C1	ZINC000585294937	559137821	/nfs/dbraw/zinc/13/78/21/559137821.db2.gz	WCPLNSPWQKHJQE-CQSZACIVSA-N	-1	0	423.502	2.903	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000101308776	559145138	/nfs/dbraw/zinc/14/51/38/559145138.db2.gz	SIAWFUYXQJVGAG-CGXJIKNUSA-N	-1	0	404.300	2.508	40	30		HFEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OCC	ZINC000408875122	560648812	/nfs/dbraw/zinc/64/88/12/560648812.db2.gz	DGYFSZHPBFQUMS-LGMDPLHJSA-N	-1	0	406.463	2.929	40	30		HFEBRM
N#C[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218212867	568836444	/nfs/dbraw/zinc/83/64/44/568836444.db2.gz	BPDRCHRYEYNIIR-ZOBUZTSGSA-N	-1	0	406.257	2.983	40	30		HFEBRM
COc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(CC(C)C)[C@H]2SC)c(OC)c1	ZINC000062716446	569388548	/nfs/dbraw/zinc/38/85/48/569388548.db2.gz	CNRINQDSJBGVEH-FQEVSTJZSA-N	-1	0	407.488	2.845	40	30		HFEBRM
CCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1	ZINC000040396796	522712472	/nfs/dbraw/zinc/71/24/72/522712472.db2.gz	FECWARLZCYLLPT-INIZCTEOSA-N	-1	0	412.446	2.968	40	30		HFEBRM
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC=O)C(=O)[O-]	ZINC000022054011	525514266	/nfs/dbraw/zinc/51/42/66/525514266.db2.gz	OXMUBZJVZDQGKL-CXSFZGCWSA-N	-1	0	406.450	2.600	40	30	in-vitro	HFEBRM
Cc1ccc(C)c(NC(=O)C([O-])=C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1	ZINC000001631445	557277517	/nfs/dbraw/zinc/27/75/17/557277517.db2.gz	YXWSTVMWRYIPNV-QGZVFWFLSA-N	-1	0	409.358	2.680	40	30		HFEBRM
O=C([O-])c1ccccc1-c1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)o1	ZINC000408730938	557793742	/nfs/dbraw/zinc/79/37/42/557793742.db2.gz	WQVJBJJNWFVNCX-KSEXSDGBSA-N	-1	0	411.393	2.857	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNNc1ccccc1	ZINC000408743317	557809818	/nfs/dbraw/zinc/80/98/18/557809818.db2.gz	VRFJYJPHFRQTAJ-FVOVHSBVSA-N	-1	0	417.288	2.911	40	30		HFEBRM
CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302240	559144699	/nfs/dbraw/zinc/14/46/99/559144699.db2.gz	BWXIQQXZEJGNRO-ZUIHOSHSSA-N	-1	0	424.544	2.666	40	30		HFEBRM
CC(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302245	559144722	/nfs/dbraw/zinc/14/47/22/559144722.db2.gz	BWXIQQXZEJGNRO-VHJGWARJSA-N	-1	0	424.544	2.666	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000101311922	559145549	/nfs/dbraw/zinc/14/55/49/559145549.db2.gz	YKYANFPRXLAOPT-RYMPHZRMSA-N	-1	0	404.300	2.508	40	30		HFEBRM
C/C(=N\N=C1\NC(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S1)c1ccccc1	ZINC000004996757	560619566	/nfs/dbraw/zinc/61/95/66/560619566.db2.gz	DKHCFIFKSPMIOW-PDYUXYPTSA-N	-1	0	410.455	2.725	40	30		HFEBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=S)N(c2ccc(C)cc2)C1=O	ZINC000408763216	560629406	/nfs/dbraw/zinc/62/94/06/560629406.db2.gz	RRSJUWLVUUSXGA-ANKPHQHTSA-N	-1	0	412.427	2.678	40	30		HFEBRM
C#CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O	ZINC000408807777	560643645	/nfs/dbraw/zinc/64/36/45/560643645.db2.gz	HPCRJAFMKWJBEB-LDADJPATSA-N	-1	0	404.422	2.990	40	30		HFEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	ZINC000113834854	560805184	/nfs/dbraw/zinc/80/51/84/560805184.db2.gz	YZHIHYIOSBIPTJ-WQRHYEAKSA-N	-1	0	417.421	2.794	40	30		HFEBRM
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCC#N)c(OC)c2)C1=O	ZINC000107831555	569353084	/nfs/dbraw/zinc/35/30/84/569353084.db2.gz	SBQJLKKASNBCQO-FOWTUZBSSA-N	-1	0	405.410	2.826	40	30		HFEBRM
Cc1c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c2ccccc2n1Cc1ccccc1C#N	ZINC000408592632	569385976	/nfs/dbraw/zinc/38/59/76/569385976.db2.gz	NBHDWEVDUFFJOQ-VXLYETTFSA-N	-1	0	414.421	2.847	40	30		HFEBRM
COc1ccccc1-n1nc(C(=O)[O-])c(/C=C/c2ccccc2[N+](=O)[O-])c(C#N)c1=O	ZINC000409204188	569386816	/nfs/dbraw/zinc/38/68/16/569386816.db2.gz	DAHUGHIOXPBWGB-ZHACJKMWSA-N	-1	0	418.365	2.890	40	30		HFEBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N	ZINC000005724813	557671002	/nfs/dbraw/zinc/67/10/02/557671002.db2.gz	OURDAPWVHXOQQV-GZTJUZNOSA-N	-1	0	405.410	2.881	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1	ZINC000408739868	557805665	/nfs/dbraw/zinc/80/56/65/557805665.db2.gz	BCKHFGCSKJEPGW-FRSZACSASA-N	-1	0	417.834	2.710	40	30		HFEBRM
N#CCN1CCC[C@@H]1c1ccnc([N-]c2nc(C(=O)NCc3ccncc3)cs2)n1	ZINC000585294581	559127073	/nfs/dbraw/zinc/12/70/73/559127073.db2.gz	SBCREHSZQWKUKJ-QGZVFWFLSA-N	-1	0	420.502	2.662	40	30		HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1OC	ZINC000408816686	560644521	/nfs/dbraw/zinc/64/45/21/560644521.db2.gz	VCZUFGYVIQWSLG-SFQUDFHCSA-N	-1	0	404.422	2.990	40	30		HFEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1	ZINC000408819087	560644970	/nfs/dbraw/zinc/64/49/70/560644970.db2.gz	WPRJFJWNJMMJBC-QGOAFFKASA-N	-1	0	406.394	2.704	40	30		HFEBRM
C=CCN1C(=O)C(=Cc2ccc(O[C@@H](C)C(=O)[O-])c(OCC)c2)C(=O)NC1=S	ZINC000015012658	569004419	/nfs/dbraw/zinc/00/44/19/569004419.db2.gz	VRGCLWPDBPBRMM-KWJWQAOWSA-N	-1	0	404.444	2.590	40	30		HFEBRM
COc1cccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3OC)nc2C(=O)[O-])c1	ZINC000409205627	569386944	/nfs/dbraw/zinc/38/69/44/569386944.db2.gz	DFXUXQKWQQHDEX-KHPPLWFESA-N	-1	0	403.394	2.990	40	30		HFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CC	ZINC000225690297	518943939	/nfs/dbraw/zinc/94/39/39/518943939.db2.gz	MUZYKUOPXGFWMQ-UHFFFAOYSA-N	-1	0	417.512	2.800	40	30		HFEBRM
COc1ccc(CN/N=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)cc1OC	ZINC000020195798	524017805	/nfs/dbraw/zinc/01/78/05/524017805.db2.gz	QQWCYIFXOCHXBG-LSHDLFTRSA-N	-1	0	408.838	2.953	40	30		HFEBRM
Cc1[nH]c2ccccc2c1CN=Nc1nc2nonc2[n-]c1=NNc1ccc(C)cc1	ZINC000408721345	557769002	/nfs/dbraw/zinc/76/90/02/557769002.db2.gz	PMOXABMESLFUPG-JJFYIABZSA-N	-1	0	413.445	2.840	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1O	ZINC000408740863	557806600	/nfs/dbraw/zinc/80/66/00/557806600.db2.gz	ISEDWKDFMMZOPO-DKSCHZSNSA-N	-1	0	418.272	2.921	40	30		HFEBRM
COc1ccc(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)c(OC)c1	ZINC000013568725	558843699	/nfs/dbraw/zinc/84/36/99/558843699.db2.gz	IETLTHBAPNUSNT-UHFFFAOYSA-N	-1	0	417.468	2.915	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000101303749	559144753	/nfs/dbraw/zinc/14/47/53/559144753.db2.gz	VSLKGFCGSYPKNR-RYMPHZRMSA-N	-1	0	404.300	2.508	40	30		HFEBRM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2Br)c1=O	ZINC000100530549	560725177	/nfs/dbraw/zinc/72/51/77/560725177.db2.gz	ZJNKXGLOHGBNDZ-XSFVSMFZSA-N	-1	0	402.277	2.707	40	30		HFEBRM
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])[C@@H]1C=C[C@H]2CC1	ZINC000015223104	558728448	/nfs/dbraw/zinc/72/84/48/558728448.db2.gz	QAKRZOFDQHVMJX-VPJLCSKMSA-N	-1	0	420.219	2.594	40	30		HFEBRM
N#CCN1CCC[C@H]1c1ccnc([N-]c2nc(C(=O)NCc3ccccn3)cs2)n1	ZINC000585293357	559125867	/nfs/dbraw/zinc/12/58/67/559125867.db2.gz	FMESORIFPPOGCD-KRWDZBQOSA-N	-1	0	420.502	2.662	40	30		HFEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101316587	559146099	/nfs/dbraw/zinc/14/60/99/559146099.db2.gz	BZWFBGPTPRVANY-VHJGWARJSA-N	-1	0	424.544	2.666	40	30		HFEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101316590	559146119	/nfs/dbraw/zinc/14/61/19/559146119.db2.gz	BZWFBGPTPRVANY-BSMWSGRKSA-N	-1	0	424.544	2.666	40	30		HFEBRM
C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21	ZINC000002298138	560585305	/nfs/dbraw/zinc/58/53/05/560585305.db2.gz	MJUBGBHUWFIUKR-LICLKQGHSA-N	-1	0	413.389	2.670	40	30		HFEBRM
COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1	ZINC000004996585	560619539	/nfs/dbraw/zinc/61/95/39/560619539.db2.gz	YZWQTYLWROOLJW-HZSHHLKBSA-N	-1	0	413.455	2.984	40	30		HFEBRM
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1O	ZINC000409073049	560673597	/nfs/dbraw/zinc/67/35/97/560673597.db2.gz	ONJKFUISATYZCJ-CXUHLZMHSA-N	-1	0	423.381	2.704	40	30		HFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O	ZINC000007325455	568969114	/nfs/dbraw/zinc/96/91/14/568969114.db2.gz	GQYSJEJOAQEVPJ-UHFFFAOYSA-N	-1	0	413.499	2.702	40	30		HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1OCC	ZINC000016688869	569005361	/nfs/dbraw/zinc/00/53/61/569005361.db2.gz	MMSRSTWEVWPCFH-GZTJUZNOSA-N	-1	0	408.385	2.903	40	30		HFEBRM
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)ccc1OCC#N	ZINC000107827992	569352971	/nfs/dbraw/zinc/35/29/71/569352971.db2.gz	DQMGNHWZHNHJEQ-LFIBNONCSA-N	-1	0	407.451	2.737	40	30		HFEBRM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1	ZINC000030850872	518944160	/nfs/dbraw/zinc/94/41/60/518944160.db2.gz	VRFAISDFWYWSDF-UHFFFAOYSA-N	-1	0	413.499	2.838	40	30		HFEBRM
O=C([O-])[C@H](CS)n1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O	ZINC000040397319	526304604	/nfs/dbraw/zinc/30/46/04/526304604.db2.gz	XZSHGIHVGZSDNP-HNNXBMFYSA-N	-1	0	400.847	2.920	40	30		HFEBRM
O=C([O-])[C@@H](CS)n1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O	ZINC000040397321	527647507	/nfs/dbraw/zinc/64/75/07/527647507.db2.gz	XZSHGIHVGZSDNP-OAHLLOKOSA-N	-1	0	400.847	2.920	40	30		HFEBRM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccccc2OC)c1=O	ZINC000009010428	557015748	/nfs/dbraw/zinc/01/57/48/557015748.db2.gz	IQKPPBHSXTYAHT-UHFFFAOYSA-N	-1	0	424.453	2.849	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000101303744	559144772	/nfs/dbraw/zinc/14/47/72/559144772.db2.gz	VSLKGFCGSYPKNR-LVOBAJNXSA-N	-1	0	404.300	2.508	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314470	559145878	/nfs/dbraw/zinc/14/58/78/559145878.db2.gz	BLIARWDFBKRXQB-CGXJIKNUSA-N	-1	0	404.300	2.508	40	30		HFEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)s1	ZINC000223640217	559163583	/nfs/dbraw/zinc/16/35/83/559163583.db2.gz	FKAQPIYMECTDJG-UHFFFAOYSA-N	-1	0	410.546	2.916	40	30		HFEBRM
C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@@H](O)C2	ZINC000096111523	560061237	/nfs/dbraw/zinc/06/12/37/560061237.db2.gz	KFFKMHLZUAKCOH-TYNOOCNWSA-N	-1	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OCc1ccccc1F	ZINC000409070724	560673251	/nfs/dbraw/zinc/67/32/51/560673251.db2.gz	GNNBYNPSAJQOQN-UHFFFAOYSA-N	-1	0	410.401	2.891	40	30		HFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([O-])ccc1[N+](=O)[O-]	ZINC000409307640	560708254	/nfs/dbraw/zinc/70/82/54/560708254.db2.gz	VTXFHIJOYALRTI-UHFFFAOYSA-N	-1	0	403.192	2.963	40	30		HFEBRM
N#CC1=C([O-])NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC12CCCC2	ZINC000014608386	560847480	/nfs/dbraw/zinc/84/74/80/560847480.db2.gz	KKGPKCHLLNEEPD-MRXNPFEDSA-N	-1	0	405.424	2.766	40	30		HFEBRM
N#C[C@]1(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218177202	568927255	/nfs/dbraw/zinc/92/72/55/568927255.db2.gz	FPPLIQBDTOMUFB-RYRKJORJSA-N	-1	0	405.815	2.603	40	30		HFEBRM
C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC	ZINC000004992978	568964607	/nfs/dbraw/zinc/96/46/07/568964607.db2.gz	LBLIDZHVGKRBHE-NTEUORMPSA-N	-1	0	402.834	2.765	40	30		HFEBRM
CC[C@]1(C)NC(=O)N(N=Cc2cc(Br)cc(Br)c2[O-])C1=O	ZINC000020934726	523600153	/nfs/dbraw/zinc/60/01/53/523600153.db2.gz	FADFIFJTLNCHBI-UDRREKMYSA-N	-1	0	419.073	2.972	40	30		HFEBRM
COc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc([N+](=O)[O-])c2[O-])cc1	ZINC000038168894	524721933	/nfs/dbraw/zinc/72/19/33/524721933.db2.gz	CGWGFFXCOAMQMP-DJKKODMXSA-N	-1	0	422.361	2.825	40	30		HFEBRM
COc1ccc2[nH]c3c(nc([O-])n(/N=C\c4cc(OC)c(OC)cc4OC)c3=O)c2c1	ZINC000033352422	525486754	/nfs/dbraw/zinc/48/67/54/525486754.db2.gz	BOKYIEXIVPVQPW-YVNNLAQVSA-N	-1	0	424.413	2.500	40	30		HFEBRM
Cc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccc(Cl)cc1	ZINC000040396006	526313372	/nfs/dbraw/zinc/31/33/72/526313372.db2.gz	BLZYABZOANRLMV-ZDUSSCGKSA-N	-1	0	415.862	2.624	40	30		HFEBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1	ZINC000408538274	557346337	/nfs/dbraw/zinc/34/63/37/557346337.db2.gz	ZUWVBUGTMGTEOP-PZUDMAOCSA-N	-1	0	400.232	2.919	40	30		HFEBRM
Cc1ccc2c(c1)oc(=O)cc2[C@@H](/C=C1/C(=O)c2cc(F)ccc2O[C@@H]1O)C(=O)[O-]	ZINC000006789103	557721364	/nfs/dbraw/zinc/72/13/64/557721364.db2.gz	NWNLNVNXZBLMRO-KUQRYWDXSA-N	-1	0	410.353	2.929	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(O)c1	ZINC000408741026	557806617	/nfs/dbraw/zinc/80/66/17/557806617.db2.gz	JILNXNGDGDGVPK-FRSZACSASA-N	-1	0	418.272	2.921	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314468	559145860	/nfs/dbraw/zinc/14/58/60/559145860.db2.gz	BLIARWDFBKRXQB-GWCPFFAYSA-N	-1	0	404.300	2.508	40	30		HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1OC	ZINC000408807895	560643577	/nfs/dbraw/zinc/64/35/77/560643577.db2.gz	IHDPFETXHMSOCT-SFQUDFHCSA-N	-1	0	404.422	2.990	40	30		HFEBRM
N#CC1=C([O-])NC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC12CCCC2	ZINC000014608387	560847454	/nfs/dbraw/zinc/84/74/54/560847454.db2.gz	KKGPKCHLLNEEPD-INIZCTEOSA-N	-1	0	405.424	2.766	40	30		HFEBRM
N#C[C@]1(C(=O)[O-])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218212670	568836377	/nfs/dbraw/zinc/83/63/77/568836377.db2.gz	BPDRCHRYEYNIIR-VYDXJSESSA-N	-1	0	406.257	2.983	40	30		HFEBRM
C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	ZINC000015012457	569004106	/nfs/dbraw/zinc/00/41/06/569004106.db2.gz	HKKLNPYKTPZCGQ-PDGQHHTCSA-N	-1	0	404.422	2.990	40	30		HFEBRM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000408533795	557317919	/nfs/dbraw/zinc/31/79/19/557317919.db2.gz	KSWCJQZDGJXVJU-AWEZNQCLSA-N	-1	0	401.806	2.959	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314467	559145843	/nfs/dbraw/zinc/14/58/43/559145843.db2.gz	BLIARWDFBKRXQB-BMIAZUDFSA-N	-1	0	404.300	2.508	40	30		HFEBRM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000101314472	559145856	/nfs/dbraw/zinc/14/58/56/559145856.db2.gz	BLIARWDFBKRXQB-XVHVMQSESA-N	-1	0	404.300	2.508	40	30		HFEBRM
CCOC(=O)/C=C/C(=O)CC(=O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000103548276	559156242	/nfs/dbraw/zinc/15/62/42/559156242.db2.gz	GRUNHBAQXAFKOG-OUKQBFOZSA-N	-1	0	405.406	2.958	40	30		HFEBRM
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(N)=O	ZINC000137070183	559290858	/nfs/dbraw/zinc/29/08/58/559290858.db2.gz	XZIWGCGHRSMEHH-MUSKMLDOSA-N	-1	0	403.485	2.824	40	30		HFEBRM
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1OC	ZINC000408810879	560643976	/nfs/dbraw/zinc/64/39/76/560643976.db2.gz	UXVFIGCDTUWBKZ-SFQUDFHCSA-N	-1	0	404.422	2.990	40	30		HFEBRM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)[O-])c1	ZINC000409277202	560704715	/nfs/dbraw/zinc/70/47/15/560704715.db2.gz	AHYMRKDGSZUYRB-UHFFFAOYSA-N	-1	0	416.231	2.813	40	30		HFEBRM
C[C@@H](Oc1ccc2ccccc2c1C=Nn1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000409360576	560716051	/nfs/dbraw/zinc/71/60/51/560716051.db2.gz	BAOQYNXDPYROCU-CYBMUJFWSA-N	-1	0	403.394	2.989	40	30		HFEBRM
C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccccc2F)c1=O	ZINC000100643350	560725811	/nfs/dbraw/zinc/72/58/11/560725811.db2.gz	DJNLCOYDFNTUIB-UHFFFAOYSA-N	-1	0	412.417	2.979	40	30		HFEBRM
N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c2ccccc21	ZINC000408598395	569385913	/nfs/dbraw/zinc/38/59/13/569385913.db2.gz	ZTWKAVWRYLNREA-GIJQJNRQSA-N	-1	0	400.394	2.539	40	30		HFEBRM
CCc1ccc(C(=O)C2C(=CC(=O)[O-])C(=O)N(C[C@H]3CCCO3)[C@@H]2SC)cc1	ZINC000062716365	569388563	/nfs/dbraw/zinc/38/85/63/569388563.db2.gz	BSBZSYOKHBTJCH-QVKFZJNVSA-N	-1	0	403.500	2.913	40	30		HFEBRM
O=C1c2ccccc2S(=O)(=O)C1=CC=CC1=C([O-])c2ccccc2S1(=O)=O	ZINC000033343829	527135272	/nfs/dbraw/zinc/13/52/72/527135272.db2.gz	ATGNIYYJDPPQKV-PFNQNJAASA-N	-1	0	400.433	2.811	40	30		HFEBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1O	ZINC000408740862	557806590	/nfs/dbraw/zinc/80/65/90/557806590.db2.gz	ISEDWKDFMMZOPO-BFNDQCEFSA-N	-1	0	418.272	2.921	40	30		HFEBRM
COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O[C@@H](C)C(=O)[O-]	ZINC000409249207	560701998	/nfs/dbraw/zinc/70/19/98/560701998.db2.gz	SQACKSGPJKJFCQ-NTOSSWPYSA-N	-1	0	404.335	2.810	40	30		HFEBRM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000006441539	568967754	/nfs/dbraw/zinc/96/77/54/568967754.db2.gz	NZKQRWWNGGKTQG-SFQUDFHCSA-N	-1	0	408.410	2.935	40	30		HFEBRM
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2[O-])C(=O)NC1=S	ZINC000230830465	569363365	/nfs/dbraw/zinc/36/33/65/569363365.db2.gz	OSZZCRBEWGRMIF-WEVVVXLNSA-N	-1	0	401.669	2.621	40	30		HFEBRM
COC(=O)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3)nc2C(=O)[O-])cc1	ZINC000409200218	569386691	/nfs/dbraw/zinc/38/66/91/569386691.db2.gz	QXVCZQLNUWVBCD-XFXZXTDPSA-N	-1	0	401.378	2.759	40	30		HFEBRM