smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CN1C(=O)/C(=C\c2cc(I)ccc2O)SC1=S	ZINC000408733474	557797760	/nfs/dbraw/zinc/79/77/60/557797760.db2.gz	YAWRWYNHIIKJTN-RUDMXATFSA-N	-1	0	421.237	2.283	40	10		HECBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1	ZINC000408809920	560643889	/nfs/dbraw/zinc/64/38/89/560643889.db2.gz	LGYJLYKTKFHPNP-XNTDXEJSSA-N	-1	0	410.382	2.157	40	10		HECBRM
Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408853548	560647466	/nfs/dbraw/zinc/64/74/66/560647466.db2.gz	PFVXQCMFLLXBPD-UHFFFAOYSA-N	-1	0	403.847	2.360	40	10		HECBRM
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1	ZINC000408901006	560651272	/nfs/dbraw/zinc/65/12/72/560651272.db2.gz	ZEGUMHFNKKNHDI-UHFFFAOYSA-N	-1	0	420.830	2.166	40	10		HECBRM
CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000408954593	560657376	/nfs/dbraw/zinc/65/73/76/560657376.db2.gz	RWDROBGGBANLJW-RIYZIHGNSA-N	-1	0	410.382	2.489	40	10		HECBRM
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)NC3=O)c2C)cc1Cl	ZINC000408992433	560662391	/nfs/dbraw/zinc/66/23/91/560662391.db2.gz	RXXCDAKYNWTBNP-UHFFFAOYSA-N	-1	0	401.806	2.284	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1	ZINC000409143599	560684264	/nfs/dbraw/zinc/68/42/64/560684264.db2.gz	CWSPKRMCJVOOCI-SDNWHVSQSA-N	-1	0	413.380	2.468	40	10		HECBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N(C)C)C2=O)c1	ZINC000408530939	557299712	/nfs/dbraw/zinc/29/97/12/557299712.db2.gz	JVYQYAGGDDHTOR-JLHYYAGUSA-N	-1	0	420.429	2.222	40	10		HECBRM
COC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)c2C)c1C	ZINC000408590133	557499601	/nfs/dbraw/zinc/49/96/01/557499601.db2.gz	GFJRDGCOHPFFSG-CXUHLZMHSA-N	-1	0	411.414	2.166	40	10		HECBRM
C[C@@H](C(=O)[O-])N1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	ZINC000100872190	559141478	/nfs/dbraw/zinc/14/14/78/559141478.db2.gz	ROUKNCDQYBCAJR-DIFSJUBJSA-N	-1	0	416.480	2.045	40	10		HECBRM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1	ZINC000408986724	560661725	/nfs/dbraw/zinc/66/17/25/560661725.db2.gz	DEEBNCKCURVAMB-SFQUDFHCSA-N	-1	0	410.451	2.460	40	10		HECBRM
Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)c1	ZINC000409044116	560669313	/nfs/dbraw/zinc/66/93/13/560669313.db2.gz	AXRGPHBBKNGHFT-UHFFFAOYSA-N	-1	0	413.817	2.415	40	10		HECBRM
COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(OC)c3)C(=O)[N-]C2=S)c(OC)c1	ZINC000409093779	560674590	/nfs/dbraw/zinc/67/45/90/560674590.db2.gz	BIFVFMJQTDVENV-MDWZMJQESA-N	-1	0	414.439	2.249	40	10		HECBRM
COc1ccc(N2C(=O)/C(=C\c3cc4c(cc3OC)OCO4)C(=O)[N-]C2=S)cc1	ZINC000409103114	560677574	/nfs/dbraw/zinc/67/75/74/560677574.db2.gz	AQANBUWGFONTSS-AUWJEWJLSA-N	-1	0	412.423	2.264	40	10		HECBRM
COC(=O)c1c(C)c(C)sc1-n1c(C)cc(C=C2C(=O)[N-]C(=O)NC2=O)c1C	ZINC000409195406	560690236	/nfs/dbraw/zinc/69/02/36/560690236.db2.gz	PQHGRSRTFPUXTA-UHFFFAOYSA-N	-1	0	401.444	2.308	40	10		HECBRM
CCOC(=O)[C@H](C)Oc1c(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cccc1OC	ZINC000006206510	569359945	/nfs/dbraw/zinc/35/99/45/569359945.db2.gz	CFTUPTXGMPWTDG-DLRWLJPMSA-N	-1	0	410.426	2.487	40	10		HECBRM
COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000208647048	569361621	/nfs/dbraw/zinc/36/16/21/569361621.db2.gz	UARDGAGJKZFDDV-WTKPLQERSA-N	-1	0	404.263	2.410	40	10		HECBRM
O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1cccc(Br)c1	ZINC000000910324	557116368	/nfs/dbraw/zinc/11/63/68/557116368.db2.gz	DOONVZWUPMVBTM-UHFFFAOYSA-N	-1	0	415.199	2.418	40	10		HECBRM
CN1C(=O)/C(=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C(=O)NC1=S	ZINC000009265513	557834028	/nfs/dbraw/zinc/83/40/28/557834028.db2.gz	PGUKAJICCPJKBH-ZSOIEALJSA-N	-1	0	409.423	2.237	40	10		HECBRM
C[C@@H](C(=O)[O-])N1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	ZINC000016713046	558801876	/nfs/dbraw/zinc/80/18/76/558801876.db2.gz	ROUKNCDQYBCAJR-QAIMEXFXSA-N	-1	0	416.480	2.045	40	10		HECBRM
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)CCOC1=O	ZINC000104123371	559158168	/nfs/dbraw/zinc/15/81/68/559158168.db2.gz	VOUJPBIIZGLQJV-FQMKLWGBSA-N	-1	0	406.420	2.451	40	10		HECBRM
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)[N-]c3nnc(C)s3)cc2)CCOC1=O	ZINC000104123383	559158190	/nfs/dbraw/zinc/15/81/90/559158190.db2.gz	SEQHLNPJWFZWSM-IENXAOORSA-N	-1	0	409.449	2.006	40	10		HECBRM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1	ZINC000408856702	560647292	/nfs/dbraw/zinc/64/72/92/560647292.db2.gz	QVTWOBVLBZSGPW-GZTJUZNOSA-N	-1	0	412.373	2.434	40	10		HECBRM
CCOc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000408895805	560650728	/nfs/dbraw/zinc/65/07/28/560650728.db2.gz	LZBOURNDQFVWJB-UHFFFAOYSA-N	-1	0	418.041	2.360	40	10		HECBRM
Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCC(N)=O)cc2)C1=O	ZINC000409224658	560697969	/nfs/dbraw/zinc/69/79/69/560697969.db2.gz	LQAHNFQDPFQQPU-OVCLIPMQSA-N	-1	0	413.817	2.179	40	10		HECBRM
Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)[N-]C(=O)NC3=O)c2)cc1Cl	ZINC000409265606	560704079	/nfs/dbraw/zinc/70/40/79/560704079.db2.gz	UBTDSDRNJQTICV-UHFFFAOYSA-N	-1	0	413.817	2.415	40	10		HECBRM
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000104204074	559158989	/nfs/dbraw/zinc/15/89/89/559158989.db2.gz	PPLIHMCGXWXRRN-HNHDZATFSA-N	-1	0	417.429	2.390	40	10		HECBRM
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)o2)cc1	ZINC000004893807	560615527	/nfs/dbraw/zinc/61/55/27/560615527.db2.gz	QWNXRTVZMIIWRZ-ATVHPVEESA-N	-1	0	409.423	2.055	40	10		HECBRM
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(OC)c(O)c(OC)c2)C1=O	ZINC000409231806	560700415	/nfs/dbraw/zinc/70/04/15/560700415.db2.gz	MHTYQENJNXXBGJ-UKTHLTGXSA-N	-1	0	412.398	2.475	40	10		HECBRM
Cc1ccnc(Sc2oc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Br)n1	ZINC000409275471	560705200	/nfs/dbraw/zinc/70/52/00/560705200.db2.gz	VCXWMBLPCKUJPU-UHFFFAOYSA-N	-1	0	409.221	2.041	40	10		HECBRM
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccco1	ZINC000101653080	569015303	/nfs/dbraw/zinc/01/53/03/569015303.db2.gz	DFZFTAXWRVQHGU-UKTHLTGXSA-N	-1	0	406.261	2.464	40	10		HECBRM
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000034883076	569360681	/nfs/dbraw/zinc/36/06/81/569360681.db2.gz	KCRNDIIZANMMNY-MTOJCTJASA-N	-1	0	410.426	2.487	40	10		HECBRM
COC(=O)CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)SC1=S	ZINC000409213612	560696176	/nfs/dbraw/zinc/69/61/76/560696176.db2.gz	SHRMIMAGUAUTPX-WZUFQYTHSA-N	-1	0	401.849	2.178	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c(Br)cc1O	ZINC000409240769	560700019	/nfs/dbraw/zinc/70/00/19/560700019.db2.gz	HUCVQHQWCHAVDP-VZUCSPMQSA-N	-1	0	418.203	2.225	40	10		HECBRM
CCOC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c2ccccc21	ZINC000409394340	560719683	/nfs/dbraw/zinc/71/96/83/560719683.db2.gz	ZBRQQIHTYQIORW-GZTJUZNOSA-N	-1	0	418.409	2.266	40	10		HECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000113833683	560805092	/nfs/dbraw/zinc/80/50/92/560805092.db2.gz	WJESZNYCBOGIPQ-UHFFFAOYSA-N	-1	0	411.370	2.322	40	10		HECBRM
Cc1ccccc1N1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(=O)[N-]C1=S	ZINC000108004451	569353296	/nfs/dbraw/zinc/35/32/96/569353296.db2.gz	JZTPRBOJTGFUKA-MHWRWJLKSA-N	-1	0	418.478	2.266	40	10		HECBRM
O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNCCc1c[nH]c2ccc(O)cc12	ZINC000006864293	557727490	/nfs/dbraw/zinc/72/74/90/557727490.db2.gz	YBSDSCDCTZSBCL-LDADJPATSA-N	-1	0	404.426	2.168	40	10		HECBRM
Cc1ccnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[nH]c3=O)cc2)n1	ZINC000017021100	558811821	/nfs/dbraw/zinc/81/18/21/558811821.db2.gz	HTCNLWVMTHWXMF-QURGRASLSA-N	-1	0	418.464	2.368	40	10		HECBRM
O=C1[N-]C(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc4ccccc4c3)cc2)C(=O)N1	ZINC000408759168	559273002	/nfs/dbraw/zinc/27/30/02/559273002.db2.gz	ZBFABHUPCKICPC-UHFFFAOYSA-N	-1	0	422.418	2.357	40	10		HECBRM
O=C1[N-]C(=S)N(c2cccc(F)c2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1	ZINC000009323191	132338685	/nfs/dbraw/zinc/33/86/85/132338685.db2.gz	NLFWFQLOWDPAKC-PTNGSMBKSA-N	-1	0	401.419	2.087	40	10		HECBRM
COC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)c2C)c(C)c1	ZINC000408590852	557502449	/nfs/dbraw/zinc/50/24/49/557502449.db2.gz	IKVCHBUSSLCGPX-CXUHLZMHSA-N	-1	0	411.414	2.166	40	10		HECBRM
CC[C@H](NC(=O)CCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S)C(=O)[O-]	ZINC000005374966	557648864	/nfs/dbraw/zinc/64/88/64/557648864.db2.gz	DWWMGRXIAXRINK-LFGHMXSPSA-N	-1	0	408.501	2.266	40	10		HECBRM
CCOc1cc2c(cc1/C=C1\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C1=O)OCO2	ZINC000408952415	560657178	/nfs/dbraw/zinc/65/71/78/560657178.db2.gz	NSCTXHZRDYWOGB-WLRTZDKTSA-N	-1	0	424.365	2.209	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)cc(Br)c1O	ZINC000409236185	560699057	/nfs/dbraw/zinc/69/90/57/560699057.db2.gz	RVFKAADIAIBFBL-VZUCSPMQSA-N	-1	0	418.203	2.225	40	10		HECBRM
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(N3CCOCC3)o2)C1=O	ZINC000409237651	560699384	/nfs/dbraw/zinc/69/93/84/560699384.db2.gz	KMQNNQPNAIYHLL-FYWRMAATSA-N	-1	0	411.414	2.181	40	10		HECBRM
NC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000409265226	560704087	/nfs/dbraw/zinc/70/40/87/560704087.db2.gz	RLTZSRUSMJQJMT-ZROIWOOFSA-N	-1	0	415.858	2.035	40	10		HECBRM
Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000059535600	568709213	/nfs/dbraw/zinc/70/92/13/568709213.db2.gz	ULEJILGFJXEFDQ-UHFFFAOYSA-N	-1	0	420.830	2.166	40	10		HECBRM
COc1cccc(O[C@H]2CCN(C(=O)c3cc(=O)n(-c4ccccc4)[n-]3)CC[C@@H]2O)c1	ZINC000257279415	568798280	/nfs/dbraw/zinc/79/82/80/568798280.db2.gz	OGLZUPINPVYDLO-SFTDATJTSA-N	-1	0	423.469	2.219	40	10		HECBRM
C#CCOc1c(OCC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000033745114	569360510	/nfs/dbraw/zinc/36/05/10/569360510.db2.gz	AFEBCZQOFVVKMA-WJDWOHSUSA-N	-1	0	407.382	2.467	40	10		HECBRM
CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cccc1OC	ZINC000034702610	569360643	/nfs/dbraw/zinc/36/06/43/569360643.db2.gz	CFTUPTXGMPWTDG-CPZHOGDASA-N	-1	0	410.426	2.487	40	10		HECBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc([N+](=O)[O-])cc3O)C2=O)cc1	ZINC000408534843	557323951	/nfs/dbraw/zinc/32/39/51/557323951.db2.gz	RLXOWSXEPJEDQU-GXDHUFHOSA-N	-1	0	412.358	2.278	40	10		HECBRM
Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNC[C@@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000408536282	557329053	/nfs/dbraw/zinc/32/90/53/557329053.db2.gz	VSXFODNFGYDJTM-GANRHZMWSA-N	-1	0	424.413	2.002	40	10		HECBRM
COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(C)=O)c(OC)c3)C2=O)c1	ZINC000408537914	557350216	/nfs/dbraw/zinc/35/02/16/557350216.db2.gz	YAOLKZBQBQILDV-SXGWCWSVSA-N	-1	0	410.382	2.296	40	10		HECBRM
CN1C(=O)C(=Cc2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C(=O)N(C)C1=O	ZINC000408542736	557360168	/nfs/dbraw/zinc/36/01/68/557360168.db2.gz	NQKRRHLXBBPHNP-UHFFFAOYSA-N	-1	0	407.382	2.415	40	10		HECBRM
NC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1	ZINC000408552348	557440872	/nfs/dbraw/zinc/44/08/72/557440872.db2.gz	RTZUNKNMTAAZND-WQLSENKSSA-N	-1	0	418.837	2.322	40	10		HECBRM
CCc1nc(SC(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408631858	557570015	/nfs/dbraw/zinc/57/00/15/557570015.db2.gz	MIJAUWPFCOTVMF-GXDHUFHOSA-N	-1	0	405.436	2.330	40	10		HECBRM
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)CCOC1=O	ZINC000043366214	558832401	/nfs/dbraw/zinc/83/24/01/558832401.db2.gz	VOUJPBIIZGLQJV-STIUTOJCSA-N	-1	0	406.420	2.451	40	10		HECBRM
O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1N1CCOCC1	ZINC000408916272	560654238	/nfs/dbraw/zinc/65/42/38/560654238.db2.gz	ATKGTTQJWIDGMC-GHRIWEEISA-N	-1	0	411.458	2.494	40	10		HECBRM
COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(OC)c1C	ZINC000408956423	560657817	/nfs/dbraw/zinc/65/78/17/560657817.db2.gz	WREUXZDCCNUWPK-RIYZIHGNSA-N	-1	0	410.382	2.407	40	10		HECBRM
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc3c(cc2OC)OCO3)C1=O	ZINC000409238324	560699489	/nfs/dbraw/zinc/69/94/89/560699489.db2.gz	MXADDDFOMOYCMZ-MDWZMJQESA-N	-1	0	410.382	2.489	40	10		HECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1cc(C)ccc1C	ZINC000409267503	560704273	/nfs/dbraw/zinc/70/42/73/560704273.db2.gz	NANYLAGRVSCHSE-UHFFFAOYSA-N	-1	0	423.425	2.079	40	10		HECBRM
COc1cc(/C=C2\SC(=S)N(CC(=O)OC(C)C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000034924587	568833045	/nfs/dbraw/zinc/83/30/45/568833045.db2.gz	MFVAQJYKAYEZTG-SDQBBNPISA-N	-1	0	412.445	2.462	40	10		HECBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000033746559	569360460	/nfs/dbraw/zinc/36/04/60/569360460.db2.gz	QDWSVXHNJMEEDI-ZSOIEALJSA-N	-1	0	415.833	2.064	40	10		HECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)cc1	ZINC000009265496	132338069	/nfs/dbraw/zinc/33/80/69/132338069.db2.gz	LTBAXSPEQCPEGO-YVLHZVERSA-N	-1	0	402.410	2.101	40	10		HECBRM
NC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000015013138	132460991	/nfs/dbraw/zinc/46/09/91/132460991.db2.gz	KMJFZFYARWICFQ-DHDCSXOGSA-N	-1	0	415.858	2.035	40	10		HECBRM
COc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)c([N+](=O)[O-])c1	ZINC000408527994	557296323	/nfs/dbraw/zinc/29/63/23/557296323.db2.gz	DTXPOLXIQHLYSU-ZRDIBKRKSA-N	-1	0	412.358	2.191	40	10		HECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)c(C)c1	ZINC000408533718	557317780	/nfs/dbraw/zinc/31/77/80/557317780.db2.gz	OWHZFKZDEVEQRT-LFIBNONCSA-N	-1	0	417.425	2.032	40	10		HECBRM
CSCC[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374858	557648658	/nfs/dbraw/zinc/64/86/58/557648658.db2.gz	NTUDLEKDOZQKCL-FNWMBBJUSA-N	-1	0	410.542	2.210	40	10		HECBRM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCC(=O)[O-])C2=O)cc1	ZINC000005374961	557648878	/nfs/dbraw/zinc/64/88/78/557648878.db2.gz	XTOVCNPYFMEBDM-SDNWHVSQSA-N	-1	0	408.501	2.268	40	10		HECBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OC	ZINC000408860266	560648012	/nfs/dbraw/zinc/64/80/12/560648012.db2.gz	ZMYCKNBJJAIKPV-RIYZIHGNSA-N	-1	0	410.382	2.489	40	10		HECBRM
O=C([O-])CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC1=S	ZINC000409097500	560676016	/nfs/dbraw/zinc/67/60/16/560676016.db2.gz	ITCJEGQPWVZWGW-GXDHUFHOSA-N	-1	0	423.472	2.107	40	10		HECBRM
Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=Cc2cccc(OCC(N)=O)c2)C1=O	ZINC000409218498	560697750	/nfs/dbraw/zinc/69/77/50/560697750.db2.gz	JBIAIWAZYQRQHK-NVNXTCNLSA-N	-1	0	413.817	2.179	40	10		HECBRM
NC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1Cl	ZINC000033653672	568698010	/nfs/dbraw/zinc/69/80/10/568698010.db2.gz	OARATCHGCJSLNL-SDQBBNPISA-N	-1	0	406.225	2.319	40	10		HECBRM
COC(=O)c1[nH]c2ccc(OC)cc2c1/C=C1\SC(=S)N(CC(=O)[O-])C1=O	ZINC000256055817	568774938	/nfs/dbraw/zinc/77/49/38/568774938.db2.gz	VJKCKMAPQDLFMM-SDQBBNPISA-N	-1	0	406.441	2.249	40	10		HECBRM
O=C(c1cc(=O)n(-c2ccccc2)[n-]1)N1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1	ZINC000257256100	568791958	/nfs/dbraw/zinc/79/19/58/568791958.db2.gz	KKBVYMFMDWUBBB-ICSRJNTNSA-N	-1	0	411.433	2.349	40	10		HECBRM
COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000034793849	569360693	/nfs/dbraw/zinc/36/06/93/569360693.db2.gz	YNHPVQAPGWIGON-IIMQCXAKSA-N	-1	0	409.442	2.154	40	10		HECBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1	ZINC000006640476	536728910	/nfs/dbraw/zinc/72/89/10/536728910.db2.gz	SELUVYHZZYAHPP-JYRVWZFOSA-N	-1	0	400.774	2.499	40	10		HECBRM
CCc1nc(SC(=Cc2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408631589	557570134	/nfs/dbraw/zinc/57/01/34/557570134.db2.gz	KNDWUKZRXYRBJR-RVDMUPIBSA-N	-1	0	418.479	2.245	40	10		HECBRM
CC[C@@H](NC(=O)CCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S)C(=O)[O-]	ZINC000005374968	557648869	/nfs/dbraw/zinc/64/88/69/557648869.db2.gz	DWWMGRXIAXRINK-PCRWRXJSSA-N	-1	0	408.501	2.266	40	10		HECBRM
CCOC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC	ZINC000013546922	558538070	/nfs/dbraw/zinc/53/80/70/558538070.db2.gz	SISBNBWKNWGELX-GDNBJRDFSA-N	-1	0	416.430	2.042	40	10		HECBRM
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000104204082	559158993	/nfs/dbraw/zinc/15/89/93/559158993.db2.gz	PPLIHMCGXWXRRN-TZFALNRWSA-N	-1	0	417.429	2.390	40	10		HECBRM
COC(=O)Cn1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc21	ZINC000409097302	560675956	/nfs/dbraw/zinc/67/59/56/560675956.db2.gz	MAMMJTSQGQABNX-RIYZIHGNSA-N	-1	0	404.469	2.490	40	10		HECBRM
COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(O)c3)C(=O)[N-]C2=S)c(OC)c1	ZINC000409101960	560677336	/nfs/dbraw/zinc/67/73/36/560677336.db2.gz	ZQPZCWDNBLLPIZ-MDWZMJQESA-N	-1	0	414.439	2.249	40	10		HECBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)ccc1OCC(=O)OC	ZINC000004992980	560736714	/nfs/dbraw/zinc/73/67/14/560736714.db2.gz	CAEYDMPENZOPIO-XNTDXEJSSA-N	-1	0	416.430	2.042	40	10		HECBRM
CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3OC)OCO4)C2=O)c1	ZINC000409099719	568417596	/nfs/dbraw/zinc/41/75/96/568417596.db2.gz	SYOWBDLLLMWVIS-CHHVJCJISA-N	-1	0	410.382	2.489	40	10		HECBRM
COc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(=O)OC(C)C	ZINC000034690219	569360594	/nfs/dbraw/zinc/36/05/94/569360594.db2.gz	LSCXZJBNQZPKIM-ATVHPVEESA-N	-1	0	410.426	2.487	40	10		HECBRM
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(F)c2)C1=O	ZINC000408915835	560654114	/nfs/dbraw/zinc/65/41/14/560654114.db2.gz	ZWEHFFAOLDHKCO-AWNIVKPZSA-N	-1	0	415.333	2.418	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc2c(cc1Cl)OCO2	ZINC000408950361	560656705	/nfs/dbraw/zinc/65/67/05/560656705.db2.gz	JLKLROZLIPNVDM-QDEBKDIKSA-N	-1	0	414.757	2.464	40	10		HECBRM
CCOc1cc2c(cc1/C=C1/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C1=O)OCO2	ZINC000409105440	560678409	/nfs/dbraw/zinc/67/84/09/560678409.db2.gz	JKSXLYFJYFMBTC-NVNXTCNLSA-N	-1	0	410.382	2.489	40	10		HECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1C	ZINC000409262763	560704549	/nfs/dbraw/zinc/70/45/49/560704549.db2.gz	JWKXDCWFTHOKBD-UHFFFAOYSA-N	-1	0	423.425	2.079	40	10		HECBRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCCCC3)cc2)s1	ZINC000224353863	568578965	/nfs/dbraw/zinc/57/89/65/568578965.db2.gz	IFHRRCPTAISEEO-UHFFFAOYSA-N	-1	0	409.537	2.355	40	10		HECBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2nnc(-c3ccccc3)s2)C1=O	ZINC000408531931	571309576	/nfs/dbraw/zinc/30/95/76/571309576.db2.gz	PEPKCKOHLPZHBN-ACCUITESSA-N	-1	0	421.438	2.793	40	10		HECBRM
COC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21	ZINC000409145122	560684508	/nfs/dbraw/zinc/68/45/08/560684508.db2.gz	MKXIOFVGHPPHGE-WOJGMQOQSA-N	-1	0	417.421	2.476	40	10		HECBRM
Cc1ccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000409227971	560698304	/nfs/dbraw/zinc/69/83/04/560698304.db2.gz	YJAPGJOUYUOMNP-UHFFFAOYSA-N	-1	0	413.817	2.415	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccncc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1	ZINC000409394079	560719606	/nfs/dbraw/zinc/71/96/06/560719606.db2.gz	VHIPKUJPDKYMEU-SFQUDFHCSA-N	-1	0	403.354	2.447	40	10		HECBRM
Cc1nnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[nH]c3=O)cc2)s1	ZINC000017021118	558811828	/nfs/dbraw/zinc/81/18/28/558811828.db2.gz	VZTNKKAPOBXKHA-VHEBQXMUSA-N	-1	0	424.493	2.429	40	10		HECBRM
O=C1N[C@@H](c2ccc(O)c(O)c2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1	ZINC000006222067	559089315	/nfs/dbraw/zinc/08/93/15/559089315.db2.gz	NJGREJILWMBXGP-TYNCELHUSA-N	-1	0	402.350	2.263	40	10		HECBRM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1	ZINC000408913664	560653637	/nfs/dbraw/zinc/65/36/37/560653637.db2.gz	MULFPHITTRDQNH-LICLKQGHSA-N	-1	0	412.373	2.434	40	10		HECBRM
NC(=O)COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1	ZINC000409214073	560696281	/nfs/dbraw/zinc/69/62/81/560696281.db2.gz	XRRJYPVCBAAOTQ-JYRVWZFOSA-N	-1	0	419.509	2.158	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc(Br)c1O	ZINC000409391092	560718851	/nfs/dbraw/zinc/71/88/51/560718851.db2.gz	HAKQDTOAUQHVKQ-IZZDOVSWSA-N	-1	0	418.203	2.225	40	10		HECBRM
CCCOC(=O)CN1C(=O)/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)SC1=S	ZINC000035088777	569027824	/nfs/dbraw/zinc/02/78/24/569027824.db2.gz	DBXHRRGCOPHOLB-GHXNOFRVSA-N	-1	0	412.445	2.463	40	10		HECBRM
CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)c2C)c1	ZINC000408593682	557511602	/nfs/dbraw/zinc/51/16/02/557511602.db2.gz	QWXNCSIZCCAKDJ-LICLKQGHSA-N	-1	0	411.414	2.248	40	10		HECBRM
COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(S(N)(=O)=O)cc3)c2=O)cc1	ZINC000013532718	558537048	/nfs/dbraw/zinc/53/70/48/558537048.db2.gz	YBUUNBOANYHOQF-LDADJPATSA-N	-1	0	400.460	2.451	40	10		HECBRM
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000104204078	559158980	/nfs/dbraw/zinc/15/89/80/559158980.db2.gz	PPLIHMCGXWXRRN-GSWFEHRJSA-N	-1	0	417.429	2.390	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Br)o1	ZINC000408949607	560656753	/nfs/dbraw/zinc/65/67/53/560656753.db2.gz	IMWZLNHAHIDOMZ-UXBLZVDNSA-N	-1	0	405.160	2.437	40	10		HECBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1	ZINC000408961155	560658149	/nfs/dbraw/zinc/65/81/49/560658149.db2.gz	AVLHXBNDZYNXCJ-OVCLIPMQSA-N	-1	0	415.858	2.035	40	10		HECBRM
COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186734	560689088	/nfs/dbraw/zinc/68/90/88/560689088.db2.gz	HDXSUZSVWACFSM-UHFFFAOYSA-N	-1	0	424.409	2.406	40	10		HECBRM
NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000409226591	560698150	/nfs/dbraw/zinc/69/81/50/560698150.db2.gz	UYHFABMSXMCOSR-RIYZIHGNSA-N	-1	0	417.780	2.010	40	10		HECBRM
Cc1ccc(N2C(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)C(=O)[N-]C2=S)cc1	ZINC000107857144	569353078	/nfs/dbraw/zinc/35/30/78/569353078.db2.gz	JZCKZSAMYCQMAX-LICLKQGHSA-N	-1	0	418.478	2.266	40	10		HECBRM
CCOC(=O)[C@@H](C)Oc1c(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cccc1OC	ZINC000006206368	569359895	/nfs/dbraw/zinc/35/98/95/569359895.db2.gz	CFTUPTXGMPWTDG-INQVIGDZSA-N	-1	0	410.426	2.487	40	10		HECBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O	ZINC000408532951	557315940	/nfs/dbraw/zinc/31/59/40/557315940.db2.gz	NILNJVVKNXCOMF-ZRDIBKRKSA-N	-1	0	412.358	2.191	40	10		HECBRM
COC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O	ZINC000408548055	557370879	/nfs/dbraw/zinc/37/08/79/557370879.db2.gz	CMBXBMGLEYLVJV-NTUHNPAUSA-N	-1	0	404.762	2.364	40	10		HECBRM
CCOc1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1OC	ZINC000035039383	558787966	/nfs/dbraw/zinc/78/79/66/558787966.db2.gz	UJIARYBCAFWYMQ-UKTHLTGXSA-N	-1	0	403.503	2.183	40	10		HECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000409007300	560664767	/nfs/dbraw/zinc/66/47/67/560664767.db2.gz	NQMVMCOVOZTEGE-UHFFFAOYSA-N	-1	0	423.425	2.161	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1O	ZINC000409022052	560666915	/nfs/dbraw/zinc/66/69/15/560666915.db2.gz	IJSIGFMECUUABQ-AWNIVKPZSA-N	-1	0	402.403	2.380	40	10		HECBRM
O=C(COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl)Nc1ccccc1F	ZINC000409370107	560716718	/nfs/dbraw/zinc/71/67/18/560716718.db2.gz	LDEJRKHNIHOBNP-UHFFFAOYSA-N	-1	0	417.780	2.246	40	10		HECBRM
CN1C(=O)C(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)N(C)C1=S	ZINC000059139467	568701692	/nfs/dbraw/zinc/70/16/92/568701692.db2.gz	PSFRRIDOICXCQX-UHFFFAOYSA-N	-1	0	403.243	2.056	40	10		HECBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCC(=O)OC(C)C	ZINC000034883067	569360611	/nfs/dbraw/zinc/36/06/11/569360611.db2.gz	ANSXIXURDWUIAM-BOPFTXTBSA-N	-1	0	410.426	2.487	40	10		HECBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1C	ZINC000408536666	557342031	/nfs/dbraw/zinc/34/20/31/557342031.db2.gz	XEVQZVVIOWIKRN-PTNGSMBKSA-N	-1	0	419.441	2.073	40	10		HECBRM
CSCC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374855	557648687	/nfs/dbraw/zinc/64/86/87/557648687.db2.gz	NTUDLEKDOZQKCL-VWLVURMCSA-N	-1	0	410.542	2.210	40	10		HECBRM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000013582025	558545092	/nfs/dbraw/zinc/54/50/92/558545092.db2.gz	SMVOBVYRXRADRY-UHFFFAOYSA-N	-1	0	419.846	2.057	40	10		HECBRM
CCOC(=O)COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(F)c2)C1=O	ZINC000408914608	560653948	/nfs/dbraw/zinc/65/39/48/560653948.db2.gz	RDQHUARACNMIGB-MHWRWJLKSA-N	-1	0	412.373	2.434	40	10		HECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1C	ZINC000409004593	560664157	/nfs/dbraw/zinc/66/41/57/560664157.db2.gz	AQFBXIWMRVPNFM-UHFFFAOYSA-N	-1	0	423.425	2.161	40	10		HECBRM
NC(=O)COc1ccccc1/C=C1/SC(=S)N([N-]C(=O)c2cccs2)C1=O	ZINC000409328602	560709906	/nfs/dbraw/zinc/70/99/06/560709906.db2.gz	YLUDZFZDVNZQPQ-MDWZMJQESA-N	-1	0	419.509	2.158	40	10		HECBRM
CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O	ZINC000112287047	560777967	/nfs/dbraw/zinc/77/79/67/560777967.db2.gz	STAOVSXTTPZBPK-BOPFTXTBSA-N	-1	0	415.431	2.351	40	10		HECBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1O[C@H](C)C(=O)OC	ZINC000033390110	569360150	/nfs/dbraw/zinc/36/01/50/569360150.db2.gz	MCKVSDWPYHMRSO-MTOJCTJASA-N	-1	0	410.426	2.487	40	10		HECBRM
Cc1coc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[nH]c3=O)cc2)c1C	ZINC000018141742	558831972	/nfs/dbraw/zinc/83/19/72/558831972.db2.gz	ORBJEGHZJULAIB-QZQOTICOSA-N	-1	0	404.408	2.071	40	10		HECBRM
O=C1N[C@@H](c2ccc(O)c(O)c2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1	ZINC000006222066	559089369	/nfs/dbraw/zinc/08/93/69/559089369.db2.gz	NJGREJILWMBXGP-SLEUVZQESA-N	-1	0	402.350	2.263	40	10		HECBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)OC)C2=O)cc1	ZINC000408990107	560662074	/nfs/dbraw/zinc/66/20/74/560662074.db2.gz	MNUSKUKGTQXQCZ-ATVHPVEESA-N	-1	0	408.410	2.467	40	10		HECBRM
COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C(=O)[N-]C2=S)cc1	ZINC000409097877	560676211	/nfs/dbraw/zinc/67/62/11/560676211.db2.gz	HQXVYPGFLPUUCP-XMHGGMMESA-N	-1	0	423.494	2.363	40	10		HECBRM
COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000034793847	557017101	/nfs/dbraw/zinc/01/71/01/557017101.db2.gz	YNHPVQAPGWIGON-HIXWQLQUSA-N	-1	0	409.442	2.154	40	10		HECBRM
Cn1c(=O)c(C2=NNC(=O)C2=C2C(=O)Nc3cc(Cl)ccc32)c([O-])c2ccccc21	ZINC000100260833	559133455	/nfs/dbraw/zinc/13/34/55/559133455.db2.gz	PFBQEBZQTQDTMJ-PFONDFGASA-N	-1	0	420.812	2.137	40	10		HECBRM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC	ZINC000004999329	560619689	/nfs/dbraw/zinc/61/96/89/560619689.db2.gz	SISBNBWKNWGELX-XNTDXEJSSA-N	-1	0	416.430	2.042	40	10		HECBRM
COc1cc2c(cc1/C=C1/C(=O)[N-]C(=S)N(c3ccccc3F)C1=O)OCO2	ZINC000409071980	560673377	/nfs/dbraw/zinc/67/33/77/560673377.db2.gz	RCKQKPTWODGSIU-WDZFZDKYSA-N	-1	0	400.387	2.394	40	10		HECBRM
O=C([O-])CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)SC1=S	ZINC000409097652	560676055	/nfs/dbraw/zinc/67/60/55/560676055.db2.gz	NQXNADFSXSKIDT-GXDHUFHOSA-N	-1	0	423.472	2.107	40	10		HECBRM
Cc1nn2c([n-]1)nc(C)c(CCC(=O)NCc1ccc3c(c1)CCCN3C(C)C)c2=O	ZINC000019664553	132468731	/nfs/dbraw/zinc/46/87/31/132468731.db2.gz	MTPGOAZDYGVOPW-UHFFFAOYSA-N	-1	0	422.533	2.444	40	10		HECBRM
Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1	ZINC000408526194	557287422	/nfs/dbraw/zinc/28/74/22/557287422.db2.gz	AGSHZSIOJPWOPY-RVDMUPIBSA-N	-1	0	419.441	2.073	40	10		HECBRM
CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNC(=O)NCCc2ccccc2)C1=O	ZINC000408533930	557318948	/nfs/dbraw/zinc/31/89/48/557318948.db2.gz	PPBPYUCWWLAEEM-SAPNQHFASA-N	-1	0	406.442	2.258	40	10		HECBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408731302	557793713	/nfs/dbraw/zinc/79/37/13/557793713.db2.gz	LQLHXSHPASTAJU-UHFFFAOYSA-N	-1	0	411.370	2.322	40	10		HECBRM
CN(Cc1cc(Br)cc(Br)c1[O-])CN1C(=O)CCC1=O	ZINC000031666703	558751927	/nfs/dbraw/zinc/75/19/27/558751927.db2.gz	IFTQIKFSMCJJRO-UHFFFAOYSA-N	-1	0	406.074	2.456	40	10		HECBRM
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)[N-]c3nnc(C)s3)cc2)CCOC1=O	ZINC000043910754	558834585	/nfs/dbraw/zinc/83/45/85/558834585.db2.gz	SEQHLNPJWFZWSM-XZOUCZQKSA-N	-1	0	409.449	2.006	40	10		HECBRM
Cc1n[nH]c(C)c1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000408758168	558990988	/nfs/dbraw/zinc/99/09/88/558990988.db2.gz	WJMUSGLDGMFFTE-KPKJPENVSA-N	-1	0	404.224	2.368	40	10		HECBRM
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)[N-]c3nnc(C)s3)cc2)CCOC1=O	ZINC000104123387	559158216	/nfs/dbraw/zinc/15/82/16/559158216.db2.gz	SEQHLNPJWFZWSM-JXLCAQNNSA-N	-1	0	409.449	2.006	40	10		HECBRM
O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)c1ccccc1Br	ZINC000408763184	560629402	/nfs/dbraw/zinc/62/94/02/560629402.db2.gz	RPSXRAJQGSBGMZ-UHFFFAOYSA-N	-1	0	415.199	2.418	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000409003905	560665059	/nfs/dbraw/zinc/66/50/59/560665059.db2.gz	MCYWRLAKFWYIJV-VBKFSLOCSA-N	-1	0	422.397	2.098	40	10		HECBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Cl	ZINC000409226123	560698104	/nfs/dbraw/zinc/69/81/04/560698104.db2.gz	SGXCHSQQZLWIKH-NTUHNPAUSA-N	-1	0	417.780	2.010	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(Br)cc1O	ZINC000409391582	560718978	/nfs/dbraw/zinc/71/89/78/560718978.db2.gz	IUXXPZHRSUERMI-IZZDOVSWSA-N	-1	0	418.203	2.225	40	10		HECBRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@H](C)C3)cc2)s1	ZINC000260769654	568738132	/nfs/dbraw/zinc/73/81/32/568738132.db2.gz	QFWUIXJZCUUPTF-LBPRGKRZSA-N	-1	0	409.537	2.211	40	10		HECBRM
COC(=O)COc1c(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)cc1OC	ZINC000006380884	569359815	/nfs/dbraw/zinc/35/98/15/569359815.db2.gz	WTAPOWGLYUTLCC-OQLLNIDSSA-N	-1	0	416.817	2.362	40	10		HECBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OC(C)=O	ZINC000033684297	569360296	/nfs/dbraw/zinc/36/02/96/569360296.db2.gz	DIANNFLHEBJKBH-DHDCSXOGSA-N	-1	0	411.370	2.380	40	10		HECBRM
COC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000033722611	569360367	/nfs/dbraw/zinc/36/03/67/569360367.db2.gz	DACZJGMNBADBML-ZSOIEALJSA-N	-1	0	416.817	2.362	40	10		HECBRM
CCOC(=O)[C@H](C)Oc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cccc1OC	ZINC000034702611	569360685	/nfs/dbraw/zinc/36/06/85/569360685.db2.gz	CFTUPTXGMPWTDG-ZSRMJVKVSA-N	-1	0	410.426	2.487	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c([N+](=O)[O-])cc1OC	ZINC000408847148	560646688	/nfs/dbraw/zinc/64/66/88/560646688.db2.gz	PMKRCTHLJONXQK-NTUHNPAUSA-N	-1	0	415.333	2.418	40	10		HECBRM
CN1C(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)C(=O)NC1=S	ZINC000408915543	560654125	/nfs/dbraw/zinc/65/41/25/560654125.db2.gz	XOBOVEBDJLXXNL-QHHAFSJGSA-N	-1	0	420.082	2.174	40	10		HECBRM
CCOC(=O)COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OC	ZINC000409213593	560696188	/nfs/dbraw/zinc/69/61/88/560696188.db2.gz	UZJHQDJGIUOGGL-WJDWOHSUSA-N	-1	0	424.409	2.304	40	10		HECBRM
CCc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C(=O)[N-]C2=S)cc1	ZINC000409378429	560718391	/nfs/dbraw/zinc/71/83/91/560718391.db2.gz	PBVJQXQRZXRRKD-LFIBNONCSA-N	-1	0	420.494	2.271	40	10		HECBRM
O=C([O-])[C@@H]1CC(c2ccc(Br)cc2)=NN1/C=C1\SC(=S)NC1=O	ZINC000256027990	568774593	/nfs/dbraw/zinc/77/45/93/568774593.db2.gz	NALMVINCPXBQHC-OYUORYAFSA-N	-1	0	412.290	2.301	40	10		HECBRM
COc1ccc2c(c1)[nH]c(C(=O)[O-])c2/C=C1\SC(=S)N(N2CCOCC2)C1=O	ZINC000256055540	568774809	/nfs/dbraw/zinc/77/48/09/568774809.db2.gz	KFTPNRIXYYYLCD-ZROIWOOFSA-N	-1	0	419.484	2.323	40	10		HECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(C)=O)c(OC)c3)C2=O)cc1	ZINC000408530268	557298325	/nfs/dbraw/zinc/29/83/25/557298325.db2.gz	DQJJXEVKWCDMGL-YBEGLDIGSA-N	-1	0	410.382	2.296	40	10		HECBRM
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000408532447	557299412	/nfs/dbraw/zinc/29/94/12/557299412.db2.gz	MSAZVSCGNJRVQQ-NTCAYCPXSA-N	-1	0	410.386	2.220	40	10		HECBRM
COc1cc([N+](=O)[O-])ccc1NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000408534186	557320199	/nfs/dbraw/zinc/32/01/99/557320199.db2.gz	VEYTXBTZVAFVJU-NTCAYCPXSA-N	-1	0	410.386	2.220	40	10		HECBRM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)ccc1OC(C)=O	ZINC000408534855	557324186	/nfs/dbraw/zinc/32/41/86/557324186.db2.gz	MRXRFTHIAJNETL-UVTDQMKNSA-N	-1	0	410.382	2.296	40	10		HECBRM
C[C@H](C(=O)[O-])N1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	ZINC000002668730	557366270	/nfs/dbraw/zinc/36/62/70/557366270.db2.gz	ROUKNCDQYBCAJR-SVXDVDSDSA-N	-1	0	416.480	2.045	40	10		HECBRM
Nc1nn2c([nH]c(=O)cc2C(F)(F)F)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000004262749	557532961	/nfs/dbraw/zinc/53/29/61/557532961.db2.gz	NJOZVWPZZXQPIF-FMQUCBEESA-N	-1	0	402.314	2.286	40	10		HECBRM
S=C(NN=c1nc(N2CCCCC2)nc(N2CCOCC2)[nH]1)Nc1ccccc1	ZINC000408724589	557776987	/nfs/dbraw/zinc/77/69/87/557776987.db2.gz	FUMHMIXYGRYBNF-UHFFFAOYSA-N	-1	0	414.539	2.012	40	10		HECBRM
Cn1c(=O)oc2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)ccc21	ZINC000016363998	558788399	/nfs/dbraw/zinc/78/83/99/558788399.db2.gz	NBJZWFDGWJNVQZ-LCYFTJDESA-N	-1	0	412.789	2.364	40	10		HECBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)cc3OC)C2=O)cc1	ZINC000408802061	560642559	/nfs/dbraw/zinc/64/25/59/560642559.db2.gz	CMZBTLVFQKHMBZ-MHWRWJLKSA-N	-1	0	410.382	2.157	40	10		HECBRM
CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)C1=Cc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000409040951	560668984	/nfs/dbraw/zinc/66/89/84/560668984.db2.gz	VGPMIMDCTZOJAK-RQOWECAXSA-N	-1	0	402.235	2.095	40	10		HECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(N)=O)c3)C2=O)cc1Cl	ZINC000409221912	560698837	/nfs/dbraw/zinc/69/88/37/560698837.db2.gz	BOBRUPUMXKLRNO-NVNXTCNLSA-N	-1	0	413.817	2.179	40	10		HECBRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@@H](C)C3)cc2)s1	ZINC000225709576	568666533	/nfs/dbraw/zinc/66/65/33/568666533.db2.gz	QFWUIXJZCUUPTF-GFCCVEGCSA-N	-1	0	409.537	2.211	40	10		HECBRM
O=C([O-])[C@H]1CC(c2ccc(Br)cc2)=NN1/C=C1\SC(=S)NC1=O	ZINC000256027989	568774617	/nfs/dbraw/zinc/77/46/17/568774617.db2.gz	NALMVINCPXBQHC-CHPNCVJKSA-N	-1	0	412.290	2.301	40	10		HECBRM
Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNC(=O)NCCc3ccccc3)C2=O)c1	ZINC000408528194	557296473	/nfs/dbraw/zinc/29/64/73/557296473.db2.gz	FNTMQCHZWFZUIJ-GHRIWEEISA-N	-1	0	406.442	2.312	40	10		HECBRM
CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)c2C)cc1	ZINC000408592440	557506119	/nfs/dbraw/zinc/50/61/19/557506119.db2.gz	KLVKPXYCVQCHHU-LICLKQGHSA-N	-1	0	411.414	2.248	40	10		HECBRM
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3SC(=S)NC3=O)o2)cc1	ZINC000016321118	558786282	/nfs/dbraw/zinc/78/62/82/558786282.db2.gz	WDSCBTWXLWDWNS-ZSOIEALJSA-N	-1	0	408.482	2.260	40	10		HECBRM
CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c(O)c([C@@H](C)CO)c(O)c3C(=O)C(=O)[C@H]2C1(C)C	ZINC000068601839	558863580	/nfs/dbraw/zinc/86/35/80/558863580.db2.gz	WZANACUCNABDFY-XCEACYCFSA-N	-1	0	420.458	2.290	40	10		HECBRM
COc1ccc(OC)c(COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OC)c1	ZINC000408992266	560662338	/nfs/dbraw/zinc/66/23/38/560662338.db2.gz	SRAWRFSYAJFZTC-UHFFFAOYSA-N	-1	0	412.398	2.041	40	10		HECBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3OC)OCO4)C2=O)cc1	ZINC000409111810	560678021	/nfs/dbraw/zinc/67/80/21/560678021.db2.gz	CHEOAOPGOMFMJJ-NVNXTCNLSA-N	-1	0	410.382	2.489	40	10		HECBRM
Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=Cc2ccccc2OCC(N)=O)C1=O	ZINC000409223778	560699040	/nfs/dbraw/zinc/69/90/40/560699040.db2.gz	HOVBPXWUZQNNIL-RIYZIHGNSA-N	-1	0	413.817	2.179	40	10		HECBRM
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1	ZINC000409220231	560698609	/nfs/dbraw/zinc/69/86/09/560698609.db2.gz	ZROCJYUGCLPKTI-UHFFFAOYSA-N	-1	0	413.817	2.415	40	10		HECBRM
CCOC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OCC	ZINC000033607821	569360165	/nfs/dbraw/zinc/36/01/65/569360165.db2.gz	RDQNNXDNBCIKBS-ATVHPVEESA-N	-1	0	410.426	2.489	40	10		HECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)cc1C	ZINC000408535947	557325668	/nfs/dbraw/zinc/32/56/68/557325668.db2.gz	UUMMTCRYBWFCAB-GZTJUZNOSA-N	-1	0	417.425	2.032	40	10		HECBRM
Cc1nc2ccccc2c(=O)n1N/C=C1/C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000016363343	558788423	/nfs/dbraw/zinc/78/84/23/558788423.db2.gz	ADKBHPBOBQEMJJ-GDNBJRDFSA-N	-1	0	423.816	2.069	40	10		HECBRM
CCOC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)cc3O)C2=O)cc1	ZINC000408881795	560649869	/nfs/dbraw/zinc/64/98/69/560649869.db2.gz	OOLVORRJMUMNAR-MHWRWJLKSA-N	-1	0	410.382	2.244	40	10		HECBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1	ZINC000409148490	560683864	/nfs/dbraw/zinc/68/38/64/560683864.db2.gz	QACAFVHHTFEBJH-FOWTUZBSSA-N	-1	0	411.458	2.494	40	10		HECBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Br)o3)C2=O)cc1	ZINC000409211350	560695237	/nfs/dbraw/zinc/69/52/37/560695237.db2.gz	MZFXCXKGIXWJEN-XYOKQWHBSA-N	-1	0	419.187	2.495	40	10		HECBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C2=O)cc1	ZINC000408536999	557336181	/nfs/dbraw/zinc/33/61/81/557336181.db2.gz	YTCIPWFXDCZWBI-GXDHUFHOSA-N	-1	0	412.358	2.278	40	10		HECBRM
O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])SC(=S)N1CCS(=O)(=O)[O-]	ZINC000008821605	557810694	/nfs/dbraw/zinc/81/06/94/557810694.db2.gz	PZYBOHIKPLPXMB-FMVMLBDOSA-N	-1	0	400.459	2.240	40	10		HECBRM
C[C@H](C(=O)[O-])N1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O	ZINC000016713044	558801839	/nfs/dbraw/zinc/80/18/39/558801839.db2.gz	ROUKNCDQYBCAJR-PJIAVBTGSA-N	-1	0	416.480	2.045	40	10		HECBRM
COc1cc(/C=C2\C(C)=NN(c3ccc(C(N)=O)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000096663546	560560137	/nfs/dbraw/zinc/56/01/37/560560137.db2.gz	VMPQSXVGCQQYPC-CXUHLZMHSA-N	-1	0	409.398	2.064	40	10		HECBRM
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3O)C2=O)cc1	ZINC000408894369	560650535	/nfs/dbraw/zinc/65/05/35/560650535.db2.gz	HSCNGDDYEWLQLF-NTEUORMPSA-N	-1	0	400.774	2.499	40	10		HECBRM
COCCn1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C	ZINC000408947948	560656951	/nfs/dbraw/zinc/65/69/51/560656951.db2.gz	DXHADKFFPIZJIN-CXUHLZMHSA-N	-1	0	411.414	2.146	40	10		HECBRM
Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl	ZINC000408999077	560663469	/nfs/dbraw/zinc/66/34/69/560663469.db2.gz	WFEUBGZKKFAPON-UHFFFAOYSA-N	-1	0	403.847	2.360	40	10		HECBRM
C=CCc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)OC	ZINC000033780226	569360434	/nfs/dbraw/zinc/36/04/34/569360434.db2.gz	BLISUHAXCHUZEL-PDGQHHTCSA-N	-1	0	422.437	2.437	40	10		HECBRM
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc2c1OCO2	ZINC000408917890	560653563	/nfs/dbraw/zinc/65/35/63/560653563.db2.gz	CJGPPPDXRUNUMF-MLPAPPSSSA-N	-1	0	400.387	2.394	40	10		HECBRM
COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccncc2)C1=O	ZINC000409396522	560721135	/nfs/dbraw/zinc/72/11/35/560721135.db2.gz	YUAXBBJDCKQGIX-LFIBNONCSA-N	-1	0	422.441	2.365	40	10		HECBRM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCCC3)cc2)s1	ZINC000223279484	568543913	/nfs/dbraw/zinc/54/39/13/568543913.db2.gz	YXRNPTJQUDREPO-UHFFFAOYSA-N	-1	0	409.537	2.211	40	10		HECBRM
COc1cc(N2CCCC2)c(OC)cc1/C=C1/C(=O)[N-]C(=O)N(c2cccnc2)C1=O	ZINC000009265201	536825738	/nfs/dbraw/zinc/82/57/38/536825738.db2.gz	VCCHVYDVXQWSJI-YBEGLDIGSA-N	-1	0	422.441	2.365	40	10		HECBRM
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)CCOC1=O	ZINC000043366212	558832478	/nfs/dbraw/zinc/83/24/78/558832478.db2.gz	VOUJPBIIZGLQJV-SPGGGKMGSA-N	-1	0	406.420	2.451	40	10		HECBRM
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)[N-]c3nnc(C)s3)cc2)CCOC1=O	ZINC000043910750	558834594	/nfs/dbraw/zinc/83/45/94/558834594.db2.gz	SEQHLNPJWFZWSM-WATITHJCSA-N	-1	0	409.449	2.006	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1O	ZINC000408953332	560657199	/nfs/dbraw/zinc/65/71/99/560657199.db2.gz	PVLYSBPBJGBYPD-NYYWCZLTSA-N	-1	0	416.773	2.449	40	10		HECBRM
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)OC)cc3)C2=O)cc1	ZINC000408989979	560662097	/nfs/dbraw/zinc/66/20/97/560662097.db2.gz	VVWRRDUYIVKBCH-PDGQHHTCSA-N	-1	0	408.410	2.467	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000409005217	560664395	/nfs/dbraw/zinc/66/43/95/560664395.db2.gz	SISNSYOCKXIJMQ-LGMDPLHJSA-N	-1	0	422.397	2.098	40	10		HECBRM
O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c2ccccc21)NC1CC1	ZINC000409193881	560689881	/nfs/dbraw/zinc/68/98/81/560689881.db2.gz	GUXVRFQNTOXNMZ-WQRHYEAKSA-N	-1	0	420.469	2.324	40	10		HECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(N)=O)C2=O)cc1Cl	ZINC000409224955	560698100	/nfs/dbraw/zinc/69/81/00/560698100.db2.gz	OJVXJYAUEQNRRE-RIYZIHGNSA-N	-1	0	413.817	2.179	40	10		HECBRM
CCN1C(=O)[N-]C(=O)/C(=C\c2cn(CC(=O)NC3CCCC3)c3ccccc23)C1=O	ZINC000006517617	560743985	/nfs/dbraw/zinc/74/39/85/560743985.db2.gz	HAGNVUJWAQCZMO-GZTJUZNOSA-N	-1	0	408.458	2.182	40	10		HECBRM
CCOC(=O)COc1cc(N(C)C)ccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O	ZINC000034856625	569360626	/nfs/dbraw/zinc/36/06/26/569360626.db2.gz	PTVPLLVGRBBUPM-PDGQHHTCSA-N	-1	0	409.442	2.156	40	10		HECBRM
COC(=O)COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)cc1OC	ZINC000034705776	569360646	/nfs/dbraw/zinc/36/06/46/569360646.db2.gz	WTAPOWGLYUTLCC-DHDCSXOGSA-N	-1	0	416.817	2.362	40	10		HECBRM
COc1cc(C)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000408549230	557393349	/nfs/dbraw/zinc/39/33/49/557393349.db2.gz	RDZYZCWXOGPBNI-VGOFMYFVSA-N	-1	0	410.382	2.407	40	10		HECBRM
COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)c2C)c1	ZINC000408594185	557511862	/nfs/dbraw/zinc/51/18/62/557511862.db2.gz	STXFSVNWWYDXAL-LZYBPNLTSA-N	-1	0	411.414	2.166	40	10		HECBRM
Cc1nnc(S/C(=C/c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)C(=O)[O-])o1	ZINC000408632042	557571030	/nfs/dbraw/zinc/57/10/30/557571030.db2.gz	FVTCTIZOPHSDQI-XNTDXEJSSA-N	-1	0	405.436	2.256	40	10		HECBRM
Cc1[n-]n(C(=O)c2ccncc2)c(=O)c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000104204087	559159002	/nfs/dbraw/zinc/15/90/02/559159002.db2.gz	PPLIHMCGXWXRRN-LRDZBDLTSA-N	-1	0	417.429	2.390	40	10		HECBRM
CCc1cccc2c(/C=C3/C(=O)[N-]C(=O)N(C4CCCC4)C3=O)cn(CC(N)=O)c21	ZINC000409194042	560689865	/nfs/dbraw/zinc/68/98/65/560689865.db2.gz	KPQPYQWUEZVFBH-YVLHZVERSA-N	-1	0	408.458	2.093	40	10		HECBRM
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000409236420	560699120	/nfs/dbraw/zinc/69/91/20/560699120.db2.gz	FWOKGMUABOOOAC-QGOAFFKASA-N	-1	0	423.494	2.363	40	10		HECBRM
CCOC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)c2ccccc21	ZINC000409238770	560699676	/nfs/dbraw/zinc/69/96/76/560699676.db2.gz	BNBBJCHHZNRDPA-LICLKQGHSA-N	-1	0	418.409	2.266	40	10		HECBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1C	ZINC000409251708	560703508	/nfs/dbraw/zinc/70/35/08/560703508.db2.gz	BEPCPXCUBMVHEC-UHFFFAOYSA-N	-1	0	423.425	2.079	40	10		HECBRM
Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000409266997	560704284	/nfs/dbraw/zinc/70/42/84/560704284.db2.gz	ZUKYFTWNWSXLOE-UHFFFAOYSA-N	-1	0	413.817	2.415	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccncc2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1	ZINC000409392826	560719287	/nfs/dbraw/zinc/71/92/87/560719287.db2.gz	NUOBOOUFBRFJTE-SFQUDFHCSA-N	-1	0	403.354	2.447	40	10		HECBRM
CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(C)C2=O)cc1Cl	ZINC000005869694	557678331	/nfs/dbraw/zinc/67/83/31/557678331.db2.gz	OBSQEDZBXADXMJ-WTKPLQERSA-N	-1	0	401.202	2.027	40	10		HECBRM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1	ZINC000408899375	560651049	/nfs/dbraw/zinc/65/10/49/560651049.db2.gz	OVNAFNHHJQYXGL-MHWRWJLKSA-N	-1	0	404.426	2.160	40	10		HECBRM
O=C([O-])COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000409050001	560669941	/nfs/dbraw/zinc/66/99/41/560669941.db2.gz	ZHCPHIHFLYKCHR-NTEUORMPSA-N	-1	0	400.774	2.470	40	10		HECBRM
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1	ZINC000409094769	560674693	/nfs/dbraw/zinc/67/46/93/560674693.db2.gz	GBOBIXNRDJRHIU-DTQAZKPQSA-N	-1	0	411.458	2.494	40	10		HECBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1Cl	ZINC000409226236	560698128	/nfs/dbraw/zinc/69/81/28/560698128.db2.gz	QBGWHPHXTSKUBJ-OVCLIPMQSA-N	-1	0	413.817	2.179	40	10		HECBRM
O=C([O-])CN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)SC1=S	ZINC000003043975	560732898	/nfs/dbraw/zinc/73/28/98/560732898.db2.gz	MZNNIRYXKMEDBC-WTDSWWLTSA-N	-1	0	402.247	2.464	40	10		HECBRM
CCN1C(=O)[N-]C(=O)/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C1=O	ZINC000006517612	560744009	/nfs/dbraw/zinc/74/40/09/560744009.db2.gz	ZSJHEPGLVPNVES-XSFVSMFZSA-N	-1	0	422.485	2.412	40	10		HECBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C2=O)cc1	ZINC000100998264	559142514	/nfs/dbraw/zinc/14/25/14/559142514.db2.gz	ASHYEJMQKMXQNE-RGEXLXHISA-N	-1	0	422.441	2.111	40	10		HECBRM
O=C(Oc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O)c1ccccc1	ZINC000408887130	560650276	/nfs/dbraw/zinc/65/02/76/560650276.db2.gz	OEDAXNXRGXDIGI-UHFFFAOYSA-N	-1	0	415.199	2.418	40	10		HECBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c([N+](=O)[O-])cc1OC	ZINC000408915830	560654118	/nfs/dbraw/zinc/65/41/18/560654118.db2.gz	ZUGCCGCMGLANCZ-AWNIVKPZSA-N	-1	0	415.333	2.418	40	10		HECBRM
CCc1cccc2c(/C=C3\C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)cn(CC(N)=O)c21	ZINC000006568139	560744197	/nfs/dbraw/zinc/74/41/97/560744197.db2.gz	ZXQUTAPIIUUOPT-WOJGMQOQSA-N	-1	0	422.485	2.484	40	10		HECBRM
COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(C[C@@H]2CCCO2)C1=O	ZINC000059417345	568705815	/nfs/dbraw/zinc/70/58/15/568705815.db2.gz	YEKRWYLLPMHSMA-OXBCTQFSSA-N	-1	0	409.236	2.099	40	10		HECBRM
COc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)o3)C(=O)[N-]C2=S)c(OC)c1	ZINC000059595767	568706673	/nfs/dbraw/zinc/70/66/73/568706673.db2.gz	FGTNTVQZUXHXOL-UKTHLTGXSA-N	-1	0	401.444	2.194	40	10		HECBRM
CCOc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1OC	ZINC000005371439	568840289	/nfs/dbraw/zinc/84/02/89/568840289.db2.gz	UJIARYBCAFWYMQ-LCYFTJDESA-N	-1	0	403.503	2.183	40	10		HECBRM
O=C(COc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)NC1=O)Nc1ccc(F)cc1	ZINC000107596813	569352770	/nfs/dbraw/zinc/35/27/70/569352770.db2.gz	TXQAPVSVANXBAF-UHFFFAOYSA-N	-1	0	417.780	2.246	40	10		HECBRM
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)CCOC1=O	ZINC000104123376	559158180	/nfs/dbraw/zinc/15/81/80/559158180.db2.gz	VOUJPBIIZGLQJV-VVDBFAKWSA-N	-1	0	406.420	2.451	40	10		HECBRM
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1Cl	ZINC000409261057	560704470	/nfs/dbraw/zinc/70/44/70/560704470.db2.gz	AOOVVULHWKXFCM-UHFFFAOYSA-N	-1	0	413.817	2.415	40	10		HECBRM
COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(C[C@H]2CCCO2)C1=O	ZINC000059417346	568705756	/nfs/dbraw/zinc/70/57/56/568705756.db2.gz	YEKRWYLLPMHSMA-FMNNIJNLSA-N	-1	0	409.236	2.099	40	10		HECBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1O[C@@H](C)C(=O)OC	ZINC000033390109	569360258	/nfs/dbraw/zinc/36/02/58/569360258.db2.gz	MCKVSDWPYHMRSO-VMOJBDSFSA-N	-1	0	410.426	2.487	40	10		HECBRM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1	ZINC000032124771	527048068	/nfs/dbraw/zinc/04/80/68/527048068.db2.gz	KWBSXIBQYVAJRV-UVTDQMKNSA-N	-1	0	413.411	2.346	40	10		HECBRM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1O	ZINC000016688763	535659239	/nfs/dbraw/zinc/65/92/39/535659239.db2.gz	LKKXAFDRMLTEGY-GDNBJRDFSA-N	-1	0	410.382	2.244	40	10		HECBRM
Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNC[C@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000408536281	557329081	/nfs/dbraw/zinc/32/90/81/557329081.db2.gz	VSXFODNFGYDJTM-BXBHGGAKSA-N	-1	0	424.413	2.002	40	10		HECBRM
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000408849227	560647070	/nfs/dbraw/zinc/64/70/70/560647070.db2.gz	VTWYWAHWHAABDR-NTUHNPAUSA-N	-1	0	415.333	2.418	40	10		HECBRM
O=C([O-])CN1C(=O)/C(=C\c2ccc(O)c(I)c2)SC1=S	ZINC000408964803	560658882	/nfs/dbraw/zinc/65/88/82/560658882.db2.gz	SJXAJUACHNCJHO-RUDMXATFSA-N	-1	0	421.237	2.283	40	10		HECBRM
CCOC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21	ZINC000409142646	560684151	/nfs/dbraw/zinc/68/41/51/560684151.db2.gz	FEJMIQSEEJRXJY-LICLKQGHSA-N	-1	0	421.409	2.459	40	10		HECBRM
COc1cccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(=O)OC(C)C	ZINC000006159853	569359864	/nfs/dbraw/zinc/35/98/64/569359864.db2.gz	LSCXZJBNQZPKIM-SFQUDFHCSA-N	-1	0	410.426	2.487	40	10		HECBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC#N	ZINC000033622730	569360140	/nfs/dbraw/zinc/36/01/40/569360140.db2.gz	IYQLEONRQXEFFT-GDNBJRDFSA-N	-1	0	408.370	2.357	40	10		HECBRM
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC	ZINC000034883077	569360659	/nfs/dbraw/zinc/36/06/59/569360659.db2.gz	KCRNDIIZANMMNY-VMOJBDSFSA-N	-1	0	410.426	2.487	40	10		HECBRM
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