smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc21)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000003982753	562940345	/nfs/dbraw/zinc/94/03/45/562940345.db2.gz	CUDGJBLALZRKFR-YJBOKZPZSA-N	-1	0	427.457	1.468	1	30		IDEFRM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)N=S(=O)([O-])c1ccc(F)cc1)NO	ZINC000013808303	563008748	/nfs/dbraw/zinc/00/87/48/563008748.db2.gz	DMOIDCGAIGWXGJ-UHFFFAOYSA-N	-1	0	426.382	1.344	1	30		IDEFRM
Cc1ccc(S(=O)([O-])=NC(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1	ZINC000013863196	563013275	/nfs/dbraw/zinc/01/32/75/563013275.db2.gz	VAUNMPCWUSQTEF-ZDUSSCGKSA-N	-1	0	436.446	1.902	1	30		IDEFRM
Cc1ccc(S(=O)([O-])=NC(=O)N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1	ZINC000026377795	563031241	/nfs/dbraw/zinc/03/12/41/563031241.db2.gz	VAUNMPCWUSQTEF-CYBMUJFWSA-N	-1	0	436.446	1.902	1	30		IDEFRM
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)Nc1ccc(C#N)cc1	ZINC000026567802	563033188	/nfs/dbraw/zinc/03/31/88/563033188.db2.gz	XTMHQRCRPPHNMY-ROUUACIJSA-N	-1	0	438.440	1.424	1	30		IDEFRM
CN(Cc1nc2cc(C#N)ccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026936160	563037915	/nfs/dbraw/zinc/03/79/15/563037915.db2.gz	NDPGOABTWKUHRI-IBGZPJMESA-N	-1	0	446.467	1.934	1	30		IDEFRM
Cc1ccc(S(=O)([O-])=NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1	ZINC000027557798	563043909	/nfs/dbraw/zinc/04/39/09/563043909.db2.gz	NWTQEUSZMZMUOO-ZDUSSCGKSA-N	-1	0	436.446	1.902	1	30		IDEFRM
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C[C@@H]1/C(N)=N\O	ZINC000064559186	563155948	/nfs/dbraw/zinc/15/59/48/563155948.db2.gz	PMUOBNJRNZOSFA-XLTHTNOJSA-N	-1	0	447.423	1.367	1	30		IDEFRM
NC(N)=NC(=O)C=Cc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2ccc3c(c2)OCO3)s1	ZINC000026167511	563029339	/nfs/dbraw/zinc/02/93/39/563029339.db2.gz	NJUTYNHAKLZIIY-UXONFWTHSA-N	-1	0	430.442	1.236	1	30		IDEFRM
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028769382	563064302	/nfs/dbraw/zinc/06/43/02/563064302.db2.gz	IEVZTPJUFMSHHO-CBVHJVASSA-N	-1	0	435.521	1.497	1	30		IDEFRM
NC(=NC(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCC(=O)[O-])cc1	ZINC000035821571	563089997	/nfs/dbraw/zinc/08/99/97/563089997.db2.gz	OBEIEHDVAGSDIV-UHFFFAOYSA-N	-1	0	449.899	1.215	1	30		IDEFRM
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1/C(N)=N\O	ZINC000064560275	563156243	/nfs/dbraw/zinc/15/62/43/563156243.db2.gz	YXCYGWLRAUGHJG-MWRKQHRKSA-N	-1	0	432.412	1.144	1	30		IDEFRM
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1C(N)=NOC	ZINC000064560405	563156332	/nfs/dbraw/zinc/15/63/32/563156332.db2.gz	NZVLVUCLGTVYAN-IEDVUJKDSA-N	-1	0	446.439	1.316	1	30		IDEFRM
CC(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)([O-])=NC(=O)Nc2nccc(C)n2)c1	ZINC000073276666	563171638	/nfs/dbraw/zinc/17/16/38/563171638.db2.gz	HWDFSKHVKRDGPA-UHFFFAOYSA-N	-1	0	441.853	1.655	1	30		IDEFRM
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)([O-])Oc3ccc(C#N)cc3)O2)c(=O)[nH]c1=O	ZINC000096903105	563197534	/nfs/dbraw/zinc/19/75/34/563197534.db2.gz	MSIUCKLBUYKIBO-RRFJBIMHSA-N	-1	0	448.332	1.879	1	30		IDEFRM
O=C([O-])[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1	ZINC000013756748	563004532	/nfs/dbraw/zinc/00/45/32/563004532.db2.gz	CUXNTHDWTOIIMW-AOIWGVFYSA-N	-1	0	444.509	1.872	1	30		IDEFRM
C[C@H](CS)C(=O)N1C[C@@H](NC(=O)N[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026642957	563034368	/nfs/dbraw/zinc/03/43/68/563034368.db2.gz	CQUBYVBAVDFISD-BVUBDWEXSA-N	-1	0	425.576	1.447	1	30		IDEFRM
CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028769371	563064367	/nfs/dbraw/zinc/06/43/67/563064367.db2.gz	IEVZTPJUFMSHHO-QNDJGXFYSA-N	-1	0	435.521	1.497	1	30		IDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCON=C3CCCCC3)[C@@H]2SC1	ZINC000029207350	563076537	/nfs/dbraw/zinc/07/65/37/563076537.db2.gz	QDGOAPCLUSCRDQ-QAPCUYQASA-N	-1	0	439.490	1.015	1	30		IDEFRM
CC(=O)Oc1ccccc1C(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040766896	563106634	/nfs/dbraw/zinc/10/66/34/563106634.db2.gz	PINKWMIBDXWZGR-QZTJIDSGSA-N	-1	0	444.509	1.842	1	30		IDEFRM
COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043226460	563119756	/nfs/dbraw/zinc/11/97/56/563119756.db2.gz	YWYOQERWRVGVIR-ZIBADVQWSA-N	-1	0	434.514	1.021	1	30		IDEFRM
CON=C(N)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C/C1=N\OC	ZINC000064549966	563155763	/nfs/dbraw/zinc/15/57/63/563155763.db2.gz	IVWMACTZOSIMLN-AEZWNHCKSA-N	-1	0	449.414	1.670	1	30		IDEFRM
CON=C(N)[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C/C1=N\OC	ZINC000064559189	563155936	/nfs/dbraw/zinc/15/59/36/563155936.db2.gz	JUTPTWAWPLUZOD-OZWCUFPLSA-N	-1	0	447.423	1.149	1	30		IDEFRM
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1/C(N)=N\O	ZINC000064560272	563156240	/nfs/dbraw/zinc/15/62/40/563156240.db2.gz	YXCYGWLRAUGHJG-AEZWNHCKSA-N	-1	0	432.412	1.144	1	30		IDEFRM
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1	ZINC000095594870	563191227	/nfs/dbraw/zinc/19/12/27/563191227.db2.gz	MSFGWBJSNPMREF-PSLIRLAXSA-N	-1	0	435.893	1.886	1	30	in-vitro	IDEFRM
N=C(NN=Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000013140573	526806409	/nfs/dbraw/zinc/80/64/09/526806409.db2.gz	BFJZKGUURAWRPN-RDPJMFKYSA-N	-1	0	440.437	1.827	1	30		IDEFRM
COCC#CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)[O-]	ZINC000013862448	563013034	/nfs/dbraw/zinc/01/30/34/563013034.db2.gz	QFUKIOJKDCKUGI-LJQANCHMSA-N	-1	0	446.481	1.719	1	30		IDEFRM
NC(N)=NC(=O)C=Cc1ccc(C(=O)N[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)s1	ZINC000026167516	563029316	/nfs/dbraw/zinc/02/93/16/563029316.db2.gz	NJUTYNHAKLZIIY-MJRJWQSSSA-N	-1	0	430.442	1.236	1	30		IDEFRM
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)N=S(=O)([O-])c1ccc(F)cc1	ZINC000026295570	563030934	/nfs/dbraw/zinc/03/09/34/563030934.db2.gz	NUTJQKBHBFIEQH-LLVKDONJSA-N	-1	0	440.409	1.733	1	30		IDEFRM
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC=O)C(=O)[O-])cc1	ZINC000029470636	563080669	/nfs/dbraw/zinc/08/06/69/563080669.db2.gz	SNCKXYAIQODZOE-IBGZPJMESA-N	-1	0	447.451	1.677	1	30		IDEFRM
CCSc1nc2ccccn2c1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1	ZINC000034292232	563086028	/nfs/dbraw/zinc/08/60/28/563086028.db2.gz	FTRMZALBLAUNBT-UHFFFAOYSA-N	-1	0	438.491	1.968	1	30		IDEFRM
O=C([O-])C(=O)CC(=O)c1cn(Cc2ccccc2F)c(=O)n(Cc2ccccc2F)c1=O	ZINC000101036716	581102221	/nfs/dbraw/zinc/10/22/21/581102221.db2.gz	YDLORTWEOBCEIX-NVMNQCDNSA-N	-1	0	442.374	1.937	1	30		IDEFRM
C=CCN1C(=O)CCN(S(=O)(=O)c2ccc(-n3nc(C(=O)[O-])cc3C)cc2)C1=S	ZINC000001576527	562923084	/nfs/dbraw/zinc/92/30/84/562923084.db2.gz	DQOUMAWDMQVSJJ-UHFFFAOYSA-N	-1	0	434.499	1.573	1	30		IDEFRM
O=C([O-])[C@@H]1CC[C@H](c2cccc(O)c2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1	ZINC000003826226	562939003	/nfs/dbraw/zinc/93/90/03/562939003.db2.gz	YPWYWKIJWOXKKV-QYZOEREBSA-N	-1	0	444.509	1.872	1	30		IDEFRM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)N=S(=O)([O-])c1ccc(Cl)cc1)NO	ZINC000013808305	563008700	/nfs/dbraw/zinc/00/87/00/563008700.db2.gz	YRUNEWMUGNJMAR-UHFFFAOYSA-N	-1	0	442.837	1.859	1	30		IDEFRM
NC(=[NH2+])NC([O-])=CCc1ccc(C(=O)N[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)s1	ZINC000026173023	563029466	/nfs/dbraw/zinc/02/94/66/563029466.db2.gz	QADSZVVHIFNFIX-GFCCVEGCSA-N	-1	0	432.458	1.155	1	30		IDEFRM
O=C(N=S(=O)([O-])c1ccccc1)Nn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21	ZINC000026577516	563033869	/nfs/dbraw/zinc/03/38/69/563033869.db2.gz	JRULULWINHGVCR-UHFFFAOYSA-N	-1	0	429.241	1.843	1	30		IDEFRM
O=C(N=S(=O)([O-])c1ccc(Cl)cc1)Nn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])ccc21	ZINC000026640295	563034390	/nfs/dbraw/zinc/03/43/90/563034390.db2.gz	ZIXOBOCUUYJPHY-UHFFFAOYSA-N	-1	0	439.793	1.098	1	30		IDEFRM
Cc1ccccc1S(=O)([O-])=NC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)NO	ZINC000027557069	563043851	/nfs/dbraw/zinc/04/38/51/563043851.db2.gz	DFFQNYHGFUEGBO-ZDUSSCGKSA-N	-1	0	436.446	1.902	1	30		IDEFRM
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)C=C([O-])c2ccc(N(C)C)cc2)[C@H](O)[C@@H]1O	ZINC000029486151	563081430	/nfs/dbraw/zinc/08/14/30/563081430.db2.gz	PZNYLSNDBVUFMK-YOEWJJJQSA-N	-1	0	449.544	1.196	1	30		IDEFRM
CC(=O)Nc1cccc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1	ZINC000040568203	563105142	/nfs/dbraw/zinc/10/51/42/563105142.db2.gz	VAKYLAVCCHXKEK-RBUKOAKNSA-N	-1	0	443.525	1.875	1	30		IDEFRM
NC(N=O)NN=Cc1cc(I)cc(I)c1[O-]	ZINC000005941446	562945446	/nfs/dbraw/zinc/94/54/46/562945446.db2.gz	KXSNVFASCLWWRY-KGVSQERTSA-N	-1	0	445.986	1.438	1	30		IDEFRM
O=C([O-])[C@@H]1CC[C@H](c2ccc(O)cc2)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1	ZINC000013756754	563004569	/nfs/dbraw/zinc/00/45/69/563004569.db2.gz	IEHAKPYPXNBWGS-QYZOEREBSA-N	-1	0	444.509	1.872	1	30		IDEFRM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[O-])NC(=O)Nc1ccc(C#N)cc1	ZINC000026567792	563033166	/nfs/dbraw/zinc/03/31/66/563033166.db2.gz	XTMHQRCRPPHNMY-QZTJIDSGSA-N	-1	0	438.440	1.424	1	30		IDEFRM
C[C@H](CS)C(=O)N1C[C@@H](NC(=O)N[C@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026642963	563034361	/nfs/dbraw/zinc/03/43/61/563034361.db2.gz	CQUBYVBAVDFISD-OEAJRASXSA-N	-1	0	425.576	1.447	1	30		IDEFRM
CCOC([O-])=NC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@H]2CC(C)C)[C@@H]1OC	ZINC000026832944	563037288	/nfs/dbraw/zinc/03/72/88/563037288.db2.gz	AFOCVGXBWOEVIU-OQYDBWMMSA-N	-1	0	447.481	1.307	1	30		IDEFRM
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CC)c3c2F)C[C@@H]1/C(N)=N\O	ZINC000064559050	563155954	/nfs/dbraw/zinc/15/59/54/563155954.db2.gz	DXMIYNLKDXDEKP-HDTMNVTLSA-N	-1	0	437.403	1.573	1	30		IDEFRM
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@@H]1/C(N)=N\O	ZINC000064560025	563156196	/nfs/dbraw/zinc/15/61/96/563156196.db2.gz	JHXRHPDSSRFYTF-AEZWNHCKSA-N	-1	0	447.423	1.367	1	30		IDEFRM
O=C([O-])[C@@H]1CC[C@H](c2cccc(O)c2)N1C(=O)CNC(=O)[C@@H](S)Cc1cccc(O)c1	ZINC000013756758	563004523	/nfs/dbraw/zinc/00/45/23/563004523.db2.gz	RIPSLZPJCFUKRL-QYZOEREBSA-N	-1	0	444.509	1.872	1	30		IDEFRM
CCOC([O-])=NC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@@H]2CC(C)C)[C@@H]1OC	ZINC000026832940	563037257	/nfs/dbraw/zinc/03/72/57/563037257.db2.gz	AFOCVGXBWOEVIU-HZWIUQJVSA-N	-1	0	447.481	1.307	1	30		IDEFRM
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N=S(=O)([O-])c1ccc(F)cc1	ZINC000027558452	563044009	/nfs/dbraw/zinc/04/40/09/563044009.db2.gz	MHFVXUULOUVJMG-NSHDSACASA-N	-1	0	440.409	1.733	1	30		IDEFRM
C#CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC=O)C(=O)[O-])cc1	ZINC000029470640	563080584	/nfs/dbraw/zinc/08/05/84/563080584.db2.gz	SNCKXYAIQODZOE-LJQANCHMSA-N	-1	0	447.451	1.677	1	30		IDEFRM
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)C=C([O-])c2ccc(C#N)cc2)[C@H](O)[C@@H]1O	ZINC000029544597	563081684	/nfs/dbraw/zinc/08/16/84/563081684.db2.gz	HLZZOGIMYOXIRK-ZYMKUVSPSA-N	-1	0	431.485	1.001	1	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1c[nH]c(=O)c(Cl)c1	ZINC000036185280	563091766	/nfs/dbraw/zinc/09/17/66/563091766.db2.gz	KHTNSTFGQSLPNL-HUUCEWRRSA-N	-1	0	437.905	1.671	1	30		IDEFRM
COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@@H]1CO[C@@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)N4C	ZINC000043683120	563121168	/nfs/dbraw/zinc/12/11/68/563121168.db2.gz	VMFMBWWAKUTZKR-ZIBADVQWSA-N	-1	0	434.514	1.021	1	30		IDEFRM
COC1=C(SC(C)C)C(=O)C2=C(C1=O)[C@@H]1CO[C@H]3[C@@H]4C[C@@H](C(=O)[O-])[C@H]([C@H](C2)N13)N4C	ZINC000043683122	563121183	/nfs/dbraw/zinc/12/11/83/563121183.db2.gz	VMFMBWWAKUTZKR-HSORIQKNSA-N	-1	0	434.514	1.021	1	30		IDEFRM
CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000045339117	563131838	/nfs/dbraw/zinc/13/18/38/563131838.db2.gz	QSDGPAGGGCSJBM-DCPHZVHLSA-N	-1	0	441.484	1.257	1	30		IDEFRM
CCSc1c(O)c2c(c(O)c1OC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C	ZINC000049735171	563139129	/nfs/dbraw/zinc/13/91/29/563139129.db2.gz	BJZQSHSACNHPKO-TXLQLUPRSA-N	-1	0	449.529	1.158	1	30		IDEFRM
Cc1cc2ncn(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C)c2cc1C	ZINC000058582568	563145131	/nfs/dbraw/zinc/14/51/31/563145131.db2.gz	YSZOECXLIFTNLN-IRXDYDNUSA-N	-1	0	430.505	1.590	1	30		IDEFRM
Cc1nc2cc(C)c(C)cc2n1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000058582576	563145155	/nfs/dbraw/zinc/14/51/55/563145155.db2.gz	BNIWJQPFFORGLN-ROUUACIJSA-N	-1	0	444.532	1.898	1	30		IDEFRM
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)C[C@@H]1/C(N)=N\O	ZINC000064560409	563156321	/nfs/dbraw/zinc/15/63/21/563156321.db2.gz	PKJWADUPRLHJBP-FTFWWLRZSA-N	-1	0	441.366	1.132	1	30		IDEFRM
COc1cc(O)c2c(c1O)C(=O)[C@@]13C[C@H]4[C@@H](C[C@H]1C(C)=O)OC(=O)[C@@]4(OC)C(=O)C3=C2[O-]	ZINC000073199130	563170178	/nfs/dbraw/zinc/17/01/78/563170178.db2.gz	WMHYXAXGNZAMDO-AHIRLFQDSA-N	-1	0	444.392	1.223	1	30		IDEFRM
N#Cc1cccnc1N1CCC(Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2F)CC1	ZINC000095576364	563185889	/nfs/dbraw/zinc/18/58/89/563185889.db2.gz	JHNJKQVWDPFICI-UHFFFAOYSA-N	-1	0	435.415	1.890	1	30		IDEFRM
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)[O-])s3)NC(=O)NC1=O)C2	ZINC000096173729	563195977	/nfs/dbraw/zinc/19/59/77/563195977.db2.gz	OAMXMFDXINASMJ-FQEVSTJZSA-N	-1	0	425.422	1.041	1	30		IDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCON=C3CCCCC3)[C@H]2SC1	ZINC000029207346	563076520	/nfs/dbraw/zinc/07/65/20/563076520.db2.gz	QDGOAPCLUSCRDQ-MAUKXSAKSA-N	-1	0	439.490	1.015	1	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040764266	563106560	/nfs/dbraw/zinc/10/65/60/563106560.db2.gz	IGVDJPSGLJUMJD-DLBZAZTESA-N	-1	0	431.470	1.825	1	30		IDEFRM
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CC)c3c2F)C[C@H]1/C(N)=N\O	ZINC000064559051	563155934	/nfs/dbraw/zinc/15/59/34/563155934.db2.gz	DXMIYNLKDXDEKP-YYTWNBFBSA-N	-1	0	437.403	1.573	1	30		IDEFRM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](OS(=O)(=O)[O-])CC[C@@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O	ZINC000095912382	291319199	/nfs/dbraw/zinc/31/91/99/291319199.db2.gz	APTFKQXRPMZTDS-YVSCKERRSA-N	-1	0	430.519	1.790	1	30	biogenic,in-vitro	IDEFRM
COCC#CC[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)[O-]	ZINC000013862449	563013044	/nfs/dbraw/zinc/01/30/44/563013044.db2.gz	QFUKIOJKDCKUGI-IBGZPJMESA-N	-1	0	446.481	1.719	1	30		IDEFRM
Cc1ccc(S(=O)([O-])=NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NO)cc1	ZINC000027557796	563043903	/nfs/dbraw/zinc/04/39/03/563043903.db2.gz	NWTQEUSZMZMUOO-CYBMUJFWSA-N	-1	0	436.446	1.902	1	30		IDEFRM
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)C1	ZINC000035079665	563089347	/nfs/dbraw/zinc/08/93/47/563089347.db2.gz	OGPMPBKHTVYOOM-NEPJUHHUSA-N	-1	0	430.446	1.498	1	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000036185306	563091757	/nfs/dbraw/zinc/09/17/57/563091757.db2.gz	YOPREOLNBNSFND-ZWKOTPCHSA-N	-1	0	445.497	1.754	1	30		IDEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C1	ZINC000040414122	563102029	/nfs/dbraw/zinc/10/20/29/563102029.db2.gz	DTBIJVSZQRYFFB-XHMTVPDMSA-N	-1	0	428.522	1.940	1	30		IDEFRM
C[C@@H]1O[C@@H](N2C(=O)/C(=C3\[N-]c4ccc(Cl)cc4C3=O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	ZINC000040974099	563115128	/nfs/dbraw/zinc/11/51/28/563115128.db2.gz	QMIGBEAWKSSRLI-MQGBUBHLSA-N	-1	0	442.855	1.534	1	30		IDEFRM
CCCCCCCCCCO[C@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O	ZINC000043587522	563120899	/nfs/dbraw/zinc/12/08/99/563120899.db2.gz	BRIKJNAMXURGOC-QQXMDYFESA-N	-1	0	431.526	1.098	1	30		IDEFRM
Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)[O-])C(C)(C)C	ZINC000064622672	563156583	/nfs/dbraw/zinc/15/65/83/563156583.db2.gz	XDVYQRKWCDXRJA-VDZJLULYSA-N	-1	0	442.516	1.614	1	30		IDEFRM
C=C1CC[C@@H]2[C@](C)(CO)[C@H](OS(=O)(=O)[O-])CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	ZINC000036425817	291319239	/nfs/dbraw/zinc/31/92/39/291319239.db2.gz	APTFKQXRPMZTDS-OTESTREVSA-N	-1	0	430.519	1.790	1	30	biogenic,in-vitro	IDEFRM
Cc1ccccc1S(=O)([O-])=NC(=O)N(Cc1ccccc1[N+](=O)[O-])[C@@H](C)C(=O)NO	ZINC000013863197	563013312	/nfs/dbraw/zinc/01/33/12/563013312.db2.gz	RRBIAAODSGBKRW-ZDUSSCGKSA-N	-1	0	436.446	1.902	1	30		IDEFRM
O=C[C@H](CC(=O)[O-])NC(=O)CCCCCNC(=O)c1ccc(Nc2cnccn2)cc1	ZINC000028569080	563058597	/nfs/dbraw/zinc/05/85/97/563058597.db2.gz	NIZQLLXRTNLFRY-KRWDZBQOSA-N	-1	0	427.461	1.669	1	30		IDEFRM
CCSc1c(O)c2c(c(O)c1OC)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C	ZINC000049735170	563139157	/nfs/dbraw/zinc/13/91/57/563139157.db2.gz	BJZQSHSACNHPKO-QBEQGLCCSA-N	-1	0	449.529	1.158	1	30		IDEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N\OC)[C@@H](C(N)=NOC)C3)c(F)c21	ZINC000064550044	563155836	/nfs/dbraw/zinc/15/58/36/563155836.db2.gz	OLEAKLIUMHWASD-DPKBRMNASA-N	-1	0	437.403	1.355	1	30		IDEFRM
CCON=C(N)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\OC	ZINC000064560406	563156278	/nfs/dbraw/zinc/15/62/78/563156278.db2.gz	XTRCCPHBHJMKFE-IEDVUJKDSA-N	-1	0	446.439	1.316	1	30		IDEFRM
CCOC(=O)C(O)=CC(=O)c1ccc2[n-]cc(C(=O)C=C(O)C(=O)OCC)c(=O)c2c1	ZINC000013683925	563001158	/nfs/dbraw/zinc/00/11/58/563001158.db2.gz	NDOMOEQBSFVZTE-PEMJCMRISA-N	-1	0	429.381	1.904	1	30		IDEFRM
O=C([O-])[C@H](CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000013862467	563013026	/nfs/dbraw/zinc/01/30/26/563013026.db2.gz	ILNPRELUGQHUMU-NRFANRHFSA-N	-1	0	428.510	1.811	1	30		IDEFRM
Cc1c(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C)c2ccccc2n1C	ZINC000058592872	563145696	/nfs/dbraw/zinc/14/56/96/563145696.db2.gz	OMLDOUTZZAOFDF-LPHOPBHVSA-N	-1	0	429.517	1.966	1	30		IDEFRM
CCON=C(N)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\OC	ZINC000064560408	563156317	/nfs/dbraw/zinc/15/63/17/563156317.db2.gz	XTRCCPHBHJMKFE-SMRYKFIKSA-N	-1	0	446.439	1.316	1	30		IDEFRM
CC[C@@H](C)[C@@H](NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000026160556	563029291	/nfs/dbraw/zinc/02/92/91/563029291.db2.gz	PJPNMQZIQFHKBJ-VJUNAUMWSA-N	-1	0	429.583	1.492	1	30		IDEFRM
NC(=[NH2+])NC([O-])=CCc1ccc(C(=O)N[C@@H](CC(=O)[O-])c2ccc3c(c2)OCO3)s1	ZINC000026173018	563029479	/nfs/dbraw/zinc/02/94/79/563029479.db2.gz	QADSZVVHIFNFIX-LBPRGKRZSA-N	-1	0	432.458	1.155	1	30		IDEFRM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)Nc1ccc(C#N)cc1	ZINC000026567799	563033190	/nfs/dbraw/zinc/03/31/90/563033190.db2.gz	XTMHQRCRPPHNMY-ZWKOTPCHSA-N	-1	0	438.440	1.424	1	30		IDEFRM
CCOC([O-])=NC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@H]2O[C@H]2CC(C)C)[C@@H]1OC	ZINC000026832948	563037216	/nfs/dbraw/zinc/03/72/16/563037216.db2.gz	AFOCVGXBWOEVIU-YRKADVRNSA-N	-1	0	447.481	1.307	1	30		IDEFRM
C[C@@H]1O[C@H](N2C(=O)/C(=C3\[N-]c4ccc(Cl)cc4C3=O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	ZINC000040424812	563103053	/nfs/dbraw/zinc/10/30/53/563103053.db2.gz	QMIGBEAWKSSRLI-WZUWMRPXSA-N	-1	0	442.855	1.534	1	30		IDEFRM
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C(N)=NOC	ZINC000064560403	563156262	/nfs/dbraw/zinc/15/62/62/563156262.db2.gz	NZVLVUCLGTVYAN-SMRYKFIKSA-N	-1	0	446.439	1.316	1	30		IDEFRM
N#Cc1cccnc1N1CCC(NC(=O)c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)CC1	ZINC000095578668	563186787	/nfs/dbraw/zinc/18/67/87/563186787.db2.gz	DDJIVAOBMIODCK-UHFFFAOYSA-N	-1	0	444.451	1.101	1	30		IDEFRM
O=C([O-])[C@@H](CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000013862466	563013024	/nfs/dbraw/zinc/01/30/24/563013024.db2.gz	ILNPRELUGQHUMU-OAQYLSRUSA-N	-1	0	428.510	1.811	1	30		IDEFRM
CN(C1(C(=O)[O-])CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(NC(=N)N)c2c1	ZINC000014960835	563016087	/nfs/dbraw/zinc/01/60/87/563016087.db2.gz	ZPBIXIDNXPSVEP-UHFFFAOYSA-N	-1	0	425.898	1.811	1	30		IDEFRM
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[O-])NC(=O)Nc1ccc(C#N)cc1	ZINC000026567795	563033159	/nfs/dbraw/zinc/03/31/59/563033159.db2.gz	XTMHQRCRPPHNMY-MSOLQXFVSA-N	-1	0	438.440	1.424	1	30		IDEFRM
CCOC([O-])=NC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@H]2O[C@@H]2CC(C)C)[C@@H]1OC	ZINC000026832936	563037265	/nfs/dbraw/zinc/03/72/65/563037265.db2.gz	AFOCVGXBWOEVIU-RXZJUDABSA-N	-1	0	447.481	1.307	1	30		IDEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000027299434	563041214	/nfs/dbraw/zinc/04/12/14/563041214.db2.gz	LYUIBATWRSNDGY-LURJTMIESA-N	-1	0	425.262	1.864	1	30		IDEFRM
Cc1ccccc1S(=O)([O-])=NC(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@H](C)C(=O)NO	ZINC000027557067	563043800	/nfs/dbraw/zinc/04/38/00/563043800.db2.gz	DFFQNYHGFUEGBO-CYBMUJFWSA-N	-1	0	436.446	1.902	1	30		IDEFRM
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N=S(=O)([O-])c1ccc(F)cc1	ZINC000027558450	563044015	/nfs/dbraw/zinc/04/40/15/563044015.db2.gz	MHFVXUULOUVJMG-LLVKDONJSA-N	-1	0	440.409	1.733	1	30		IDEFRM
C#CCNC(=NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)c(Cl)cc1[S-])NN	ZINC000028712902	563063074	/nfs/dbraw/zinc/06/30/74/563063074.db2.gz	UXTYHJVEYXSEFV-UHFFFAOYSA-N	-1	0	437.934	1.612	1	30		IDEFRM
CC[C@H](C)[C@@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028769378	563064305	/nfs/dbraw/zinc/06/43/05/563064305.db2.gz	IEVZTPJUFMSHHO-OYSPMZIOSA-N	-1	0	435.521	1.497	1	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000036185304	563091783	/nfs/dbraw/zinc/09/17/83/563091783.db2.gz	YOPREOLNBNSFND-QZTJIDSGSA-N	-1	0	445.497	1.754	1	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040764265	563106584	/nfs/dbraw/zinc/10/65/84/563106584.db2.gz	IGVDJPSGLJUMJD-IAGOWNOFSA-N	-1	0	431.470	1.825	1	30		IDEFRM
O=C([O-])COc1ccc(Cl)cc1C#Cc1cncc(S(=O)(=O)N2CCOCC2)c1	ZINC000073159402	563169304	/nfs/dbraw/zinc/16/93/04/563169304.db2.gz	RGLKPPIZSWBOSB-UHFFFAOYSA-N	-1	0	436.873	1.619	1	30		IDEFRM
CCOC(=O)C(=O)Nc1ccc(Cl)c(S(=O)([O-])=NC(=O)Nc2nccc(C)n2)c1	ZINC000073276668	563171671	/nfs/dbraw/zinc/17/16/71/563171671.db2.gz	JWXGUJITMGTPIC-UHFFFAOYSA-N	-1	0	441.853	1.655	1	30		IDEFRM
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)N=S(=O)([O-])c1ccc(F)cc1	ZINC000013863194	563013268	/nfs/dbraw/zinc/01/32/68/563013268.db2.gz	NUTJQKBHBFIEQH-NSHDSACASA-N	-1	0	440.409	1.733	1	30		IDEFRM
Cc1ccccc1S(=O)([O-])=NC(=O)N(Cc1ccccc1[N+](=O)[O-])[C@H](C)C(=O)NO	ZINC000026379503	563031372	/nfs/dbraw/zinc/03/13/72/563031372.db2.gz	RRBIAAODSGBKRW-CYBMUJFWSA-N	-1	0	436.446	1.902	1	30		IDEFRM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCC(=O)[O-])c1C3	ZINC000026961799	563038238	/nfs/dbraw/zinc/03/82/38/563038238.db2.gz	UTZXONIDEFUYIX-HCDQMKMISA-N	-1	0	449.419	1.515	1	30		IDEFRM
C[C@](O)(C(=O)NO)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027903531	563048480	/nfs/dbraw/zinc/04/84/80/563048480.db2.gz	ZLRCEJNKSZLBHZ-SFYKDHMMSA-N	-1	0	428.485	1.694	1	30		IDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCON=C3CCCCC3)[C@H]2SC1	ZINC000029207354	563076538	/nfs/dbraw/zinc/07/65/38/563076538.db2.gz	QDGOAPCLUSCRDQ-CRAIPNDOSA-N	-1	0	439.490	1.015	1	30		IDEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCON=C3CCCCC3)[C@@H]2SC1	ZINC000029207342	563076540	/nfs/dbraw/zinc/07/65/40/563076540.db2.gz	QDGOAPCLUSCRDQ-YJBOKZPZSA-N	-1	0	439.490	1.015	1	30		IDEFRM
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)C1	ZINC000035079668	563089336	/nfs/dbraw/zinc/08/93/36/563089336.db2.gz	NOFLWHBOYKZDHC-NEPJUHHUSA-N	-1	0	432.462	1.722	1	30		IDEFRM
CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1CC(=O)[O-]	ZINC000043300304	563119911	/nfs/dbraw/zinc/11/99/11/563119911.db2.gz	JGEGUIKQWBJQBK-UAZVEYKWSA-N	-1	0	447.569	1.099	1	30		IDEFRM
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)C[C@H]1/C(N)=N\O	ZINC000064560410	563156302	/nfs/dbraw/zinc/15/63/02/563156302.db2.gz	PKJWADUPRLHJBP-HFNQGHFDSA-N	-1	0	441.366	1.132	1	30		IDEFRM
CC(=O)O[C@@]1(C)C(=O)C=C2C(=CO[C@@]3(O[C@@H](C)CC[C@H]3O)[C@@H]2C/C=C(\C)C(=O)[O-])C1=O	ZINC000095910295	291320034	/nfs/dbraw/zinc/32/00/34/291320034.db2.gz	ZRTQXQQORALRIW-IOMPPHIDSA-N	-1	0	434.441	1.594	1	30	biogenic,in-vitro	IDEFRM
Nc1ccc([C@H]2CC[C@@H](C(=O)[O-])N2C(=O)CNC(=O)[C@@H](S)Cc2ccc(O)cc2)cc1	ZINC000013756771	563004503	/nfs/dbraw/zinc/00/45/03/563004503.db2.gz	WUZXVGAJYSRIFG-QYZOEREBSA-N	-1	0	443.525	1.748	1	30		IDEFRM
CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000027854239	563047392	/nfs/dbraw/zinc/04/73/92/563047392.db2.gz	DVYQZBMHVMYYAF-UFYCRDLUSA-N	-1	0	444.553	1.897	1	30		IDEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(O)[C@H](O)C1	ZINC000040420257	563102063	/nfs/dbraw/zinc/10/20/63/563102063.db2.gz	INBOQUCRMWYRMZ-KLCBCZMCSA-N	-1	0	428.522	1.940	1	30		IDEFRM
CC(=O)Nc1cccc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1	ZINC000040568205	563105121	/nfs/dbraw/zinc/10/51/21/563105121.db2.gz	VAKYLAVCCHXKEK-RTBURBONSA-N	-1	0	443.525	1.875	1	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000040567709	563105139	/nfs/dbraw/zinc/10/51/39/563105139.db2.gz	GQYJNNYWMXVZKU-JKSUJKDBSA-N	-1	0	431.470	1.825	1	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000040567707	563105156	/nfs/dbraw/zinc/10/51/56/563105156.db2.gz	GQYJNNYWMXVZKU-HZPDHXFCSA-N	-1	0	431.470	1.825	1	30		IDEFRM
CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C[C@H]1/C(N)=N\O	ZINC000064559187	563155886	/nfs/dbraw/zinc/15/58/86/563155886.db2.gz	PMUOBNJRNZOSFA-WHMCNESOSA-N	-1	0	447.423	1.367	1	30		IDEFRM
CON=C(N)[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4C)C/C1=N\OC	ZINC000064559188	563155950	/nfs/dbraw/zinc/15/59/50/563155950.db2.gz	JUTPTWAWPLUZOD-IMYCLBOQSA-N	-1	0	447.423	1.149	1	30		IDEFRM
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C[C@H]1/C(N)=N\O	ZINC000064560027	563156185	/nfs/dbraw/zinc/15/61/85/563156185.db2.gz	JHXRHPDSSRFYTF-MWRKQHRKSA-N	-1	0	447.423	1.367	1	30		IDEFRM
C#C[C@H](CC(=O)[O-])NC(=O)Cn1c(=O)c(NCc2ccc3c(n2)NCCC3)ccc1C1CC1	ZINC000013489943	562990087	/nfs/dbraw/zinc/99/00/87/562990087.db2.gz	VQYPQYYTGKTJMF-QGZVFWFLSA-N	-1	0	449.511	1.684	1	30		IDEFRM
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)[O-])CCCCC3)cc21	ZINC000014960800	563016111	/nfs/dbraw/zinc/01/61/11/563016111.db2.gz	WGQAIRAOZLFUSH-UHFFFAOYSA-N	-1	0	425.898	1.859	1	30		IDEFRM
CN1Cc2cc(C(=O)N(CC#N)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)[O-])C1=O	ZINC000026846723	563037645	/nfs/dbraw/zinc/03/76/45/563037645.db2.gz	ORWKZRDYWBRYJD-IBGZPJMESA-N	-1	0	446.467	1.956	1	30		IDEFRM
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028769375	563064272	/nfs/dbraw/zinc/06/42/72/563064272.db2.gz	IEVZTPJUFMSHHO-FXECBMLZSA-N	-1	0	435.521	1.497	1	30		IDEFRM
O=C([O-])c1ccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	ZINC000034697218	563086940	/nfs/dbraw/zinc/08/69/40/563086940.db2.gz	IJYGSVSITBKZTL-UNOMPAQXSA-N	-1	0	434.430	1.760	3	30		IDEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1c[nH]c(=O)c(Cl)c1	ZINC000036185282	563091768	/nfs/dbraw/zinc/09/17/68/563091768.db2.gz	KHTNSTFGQSLPNL-LSDHHAIUSA-N	-1	0	437.905	1.671	1	30		IDEFRM
CC(=O)Oc1ccccc1C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040766893	563106610	/nfs/dbraw/zinc/10/66/10/563106610.db2.gz	PINKWMIBDXWZGR-ZWKOTPCHSA-N	-1	0	444.509	1.842	1	30		IDEFRM
COC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O	ZINC000043226459	563119706	/nfs/dbraw/zinc/11/97/06/563119706.db2.gz	YWYOQERWRVGVIR-HSORIQKNSA-N	-1	0	434.514	1.021	1	30		IDEFRM
CON=C(N)[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C/C1=N\OC	ZINC000064549967	563155682	/nfs/dbraw/zinc/15/56/82/563155682.db2.gz	IVWMACTZOSIMLN-MWRKQHRKSA-N	-1	0	449.414	1.670	1	30		IDEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N\OC)[C@H](C(N)=NOC)C3)c(F)c21	ZINC000064550045	563155804	/nfs/dbraw/zinc/15/58/04/563155804.db2.gz	OLEAKLIUMHWASD-VLICBGDRSA-N	-1	0	437.403	1.355	1	30		IDEFRM