smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c1OCc1cccc(C(=O)[O-])c1	ZINC000033663459	569630240	/nfs/dbraw/zinc/63/02/40/569630240.db2.gz	GYENPDHIJAHBAR-XDHOZWIPSA-N	-2	0	476.441	4.068	40	0		JIABRL
COc1ccc(Cl)cc1-c1nnc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])o1	ZINC000408633051	569984152	/nfs/dbraw/zinc/98/41/52/569984152.db2.gz	LEXDRWDKACOLRL-CLXYIWAZSA-N	-2	0	484.921	4.498	40	0		JIABRL
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000004293051	554476934	/nfs/dbraw/zinc/47/69/34/554476934.db2.gz	TYJGMEXGUFXJFA-YFCKPUAYSA-N	-2	0	476.610	4.425	40	0		JIABRL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000033653980	569629760	/nfs/dbraw/zinc/62/97/60/569629760.db2.gz	MRTIXSADIRASBZ-GZTJUZNOSA-N	-2	0	462.414	4.072	40	0		JIABRL
CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222894889	569893779	/nfs/dbraw/zinc/89/37/79/569893779.db2.gz	VNUBLVFPDMIORX-WOJBJXKFSA-N	-2	0	451.504	4.121	40	0		JIABRL
CCn1c(S/C(=C\c2cccc(OCC(=O)[O-])c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408631254	569982842	/nfs/dbraw/zinc/98/28/42/569982842.db2.gz	CPJRSCUZMJYAPY-BOPFTXTBSA-N	-2	0	459.911	4.300	40	0		JIABRL
CCCc1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n[nH]1	ZINC000408631774	569983206	/nfs/dbraw/zinc/98/32/06/569983206.db2.gz	LGZHUDVXYGFYKL-UNOMPAQXSA-N	-2	0	469.519	4.261	40	0		JIABRL
O=C([O-])COc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)[O-])cc1Br	ZINC000408633435	569984583	/nfs/dbraw/zinc/98/45/83/569984583.db2.gz	KNCAEODHZJGLMY-OVCLIPMQSA-N	-2	0	450.266	4.272	40	0		JIABRL
CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222849181	569892630	/nfs/dbraw/zinc/89/26/30/569892630.db2.gz	CTTVXMODMXJAAS-UXHICEINSA-N	-2	0	451.504	4.119	40	0		JIABRL
O=C([O-])c1ccc(CNC(=O)CCCCCCCCC(=O)NCc2ccc(C(=O)[O-])cc2)cc1	ZINC000016401494	526365598	/nfs/dbraw/zinc/36/55/98/526365598.db2.gz	FBCUCNGDVKDYJP-UHFFFAOYSA-N	-2	0	468.550	4.136	40	0		JIABRL
O=c1[nH]c2ncccc2c([O-])c1C(c1c(Cl)cccc1Cl)c1c([O-])c2cccnc2[nH]c1=O	ZINC000016383684	527446764	/nfs/dbraw/zinc/44/67/64/527446764.db2.gz	MVHOGDNTTVTWLI-UHFFFAOYSA-N	-2	0	481.295	4.058	40	0		JIABRL
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000013409089	555397303	/nfs/dbraw/zinc/39/73/03/555397303.db2.gz	TYJGMEXGUFXJFA-BKBABMTDSA-N	-2	0	476.610	4.425	40	0		JIABRL
O=C([O-])[C@H](Cc1ccccc1)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000055161869	569591016	/nfs/dbraw/zinc/59/10/16/569591016.db2.gz	ASWPFPAGNKQYFU-KOSHJBKYSA-N	-2	0	459.498	4.312	40	0		JIABRL
O=S(=O)([O-])c1ccc(-c2ccnc3c2C=C[C@@H]2C(c4ccc(S(=O)(=O)[O-])cc4)=CC=N[C@@H]32)cc1	ZINC000035193828	569677947	/nfs/dbraw/zinc/67/79/47/569677947.db2.gz	VACUGUURYBPMQW-FYYLOGMGSA-N	-2	0	494.550	4.094	40	0		JIABRL
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000409127667	570138720	/nfs/dbraw/zinc/13/87/20/570138720.db2.gz	FIUPNFXJRRFFOB-RQZCQDPDSA-N	-2	0	491.905	4.137	40	0		JIABRL
Cc1cc(=O)oc2cc(O[P@@](=O)([O-])O[P@@](=O)([O-])Oc3ccc4c(C)cc(=O)oc4c3)ccc12	ZINC000015206687	555884552	/nfs/dbraw/zinc/88/45/52/555884552.db2.gz	ASNINZSLHVVXOQ-UHFFFAOYSA-N	-2	0	494.285	4.191	40	0		JIABRL
COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1O	ZINC000005835076	562935232	/nfs/dbraw/zinc/93/52/32/562935232.db2.gz	XJRRJHAOBVNNRQ-UHFFFAOYSA-N	-2	0	458.422	4.205	40	0		JIABRL
O=C([O-])c1ccc(Cn2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c3ccccc32)o1	ZINC000107886728	569857826	/nfs/dbraw/zinc/85/78/26/569857826.db2.gz	FWVHFBUGASWNGG-YBFXNURJSA-N	-2	0	489.871	4.301	40	0		JIABRL
CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1	ZINC000020418913	519393438	/nfs/dbraw/zinc/39/34/38/519393438.db2.gz	PYIXJCZMRZLAOG-TWRVUUBYSA-N	-2	0	468.575	4.428	40	0		JIABRL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(Cl)c1Cl	ZINC000002427992	554203030	/nfs/dbraw/zinc/20/30/30/554203030.db2.gz	LBAICCAHSYIDPI-UHFFFAOYSA-N	-2	0	494.403	4.060	40	0		JIABRL
COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000033764494	569633978	/nfs/dbraw/zinc/63/39/78/569633978.db2.gz	MWHQUXQJDUEXKZ-YBFXNURJSA-N	-2	0	476.441	4.068	40	0		JIABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])n[nH]1	ZINC000408633182	569984250	/nfs/dbraw/zinc/98/42/50/569984250.db2.gz	WWDFMHALMJNOEB-LZNAANCOSA-N	-2	0	483.937	4.233	40	0		JIABRL
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409147527	570147616	/nfs/dbraw/zinc/14/76/16/570147616.db2.gz	MMUXOTZGHYQAEJ-RQZCQDPDSA-N	-2	0	491.905	4.137	40	0		JIABRL
O=C(C=C(O)C(=O)Nc1ccccc1)C[C@@H](c1ccccc1)c1c(=O)oc2ccccc2c1[O-]	ZINC000102951268	569829831	/nfs/dbraw/zinc/82/98/31/569829831.db2.gz	QHMRUIYNFKLZCE-NRFANRHFSA-N	-2	0	455.466	4.188	40	0		JIABRL
CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222939202	569894957	/nfs/dbraw/zinc/89/49/57/569894957.db2.gz	ANOFVVNTUUXHJH-LEWJYISDSA-N	-2	0	465.531	4.367	40	0		JIABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-]	ZINC000408634112	569985029	/nfs/dbraw/zinc/98/50/29/569985029.db2.gz	PEUMCFXCBGBGAJ-PCJMVEANSA-N	-2	0	454.895	4.490	40	0		JIABRL
O=C([O-])CN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C1=O	ZINC000409137416	570142920	/nfs/dbraw/zinc/14/29/20/570142920.db2.gz	VBKKWMDHYLGHAY-RGVLZGJSSA-N	-2	0	463.467	4.238	40	0		JIABRL
CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888243	570177887	/nfs/dbraw/zinc/17/78/87/570177887.db2.gz	BGGYAYMMFYBWEX-OSJCKHLISA-N	-2	0	481.655	4.489	40	0		JIABRL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)c1[N+](=O)[O-]	ZINC000033407127	569626012	/nfs/dbraw/zinc/62/60/12/569626012.db2.gz	SGGTUDIZZXWWBG-ZZXKWVIFSA-N	-2	0	455.810	4.495	40	0		JIABRL
O=S(=O)([O-])c1ccc(-c2ccnc3c2C=C[C@H]2C(c4ccc(S(=O)(=O)[O-])cc4)=CC=N[C@@H]32)cc1	ZINC000035193826	569677908	/nfs/dbraw/zinc/67/79/08/569677908.db2.gz	VACUGUURYBPMQW-JTHBVZDNSA-N	-2	0	494.550	4.094	40	0		JIABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(C(=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100570004	569764964	/nfs/dbraw/zinc/76/49/64/569764964.db2.gz	LDEVJZOGDZKACE-DNQXCXABSA-N	-2	0	478.508	4.130	40	0		JIABRL
CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222849241	569892676	/nfs/dbraw/zinc/89/26/76/569892676.db2.gz	CTTVXMODMXJAAS-VQTJNVASSA-N	-2	0	451.504	4.119	40	0		JIABRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCC(=O)[O-])c2)C(=O)[O-])o1	ZINC000408631860	569983331	/nfs/dbraw/zinc/98/33/31/569983331.db2.gz	GVGIPGCDPOMUMU-PXNMLYILSA-N	-2	0	462.867	4.080	40	0		JIABRL
CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000034859341	569667760	/nfs/dbraw/zinc/66/77/60/569667760.db2.gz	IDLJLNWCFBDYLJ-CXUHLZMHSA-N	-2	0	488.949	4.436	40	0		JIABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000004293125	554476869	/nfs/dbraw/zinc/47/68/69/554476869.db2.gz	VKIGFRHFMSSVNB-CMCUJSDPSA-N	-3	0	462.583	4.337	40	0		JIABRL
C[C@@H](OS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000123188250	569864264	/nfs/dbraw/zinc/86/42/64/569864264.db2.gz	LSQGWMYMIHQKSA-OQOYYRQQSA-N	-2	0	480.645	4.041	40	0		JIABRL
O=C([O-])Cc1c(-c2nc(=S)[nH]c(-c3ccccc3)c2CC(=O)[O-])nc(=S)[nH]c1-c1ccccc1	ZINC000001588463	194128796	/nfs/dbraw/zinc/12/87/96/194128796.db2.gz	DKMOXTLVOIIDEB-UHFFFAOYSA-N	-2	0	490.566	4.099	40	0		JIABRL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000034889067	569669038	/nfs/dbraw/zinc/66/90/38/569669038.db2.gz	ONLAWINNQQIYER-UDWIEESQSA-N	-2	0	490.468	4.458	40	0		JIABRL
COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000409189890	570161549	/nfs/dbraw/zinc/16/15/49/570161549.db2.gz	UNQXCBFWDNGXAN-MFOYZWKCSA-N	-2	0	475.910	4.270	40	0		JIABRL
CCOc1ccc(NC(=O)c2cc(C(=O)[O-])c(C(=O)Nc3ccc(OCC)cc3)cc2C(=O)[O-])cc1	ZINC000001738177	194132745	/nfs/dbraw/zinc/13/27/45/194132745.db2.gz	YZIVMOLUBOHIAC-UHFFFAOYSA-N	-2	0	492.484	4.385	40	0		JIABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000004099095	194377370	/nfs/dbraw/zinc/37/73/70/194377370.db2.gz	BGGYAYMMFYBWEX-HXDOPMNESA-N	-2	0	481.655	4.489	40	0	in-vitro	JIABRL
CCOc1cc(NC(=O)c2ccccc2C(=O)[O-])c(OCC)cc1NC(=O)c1ccccc1C(=O)[O-]	ZINC000012638532	195068871	/nfs/dbraw/zinc/06/88/71/195068871.db2.gz	GDLMVMGHSFRETA-UHFFFAOYSA-N	-2	0	492.484	4.385	40	0		JIABRL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)C2=O)c1	ZINC000108076183	569858511	/nfs/dbraw/zinc/85/85/11/569858511.db2.gz	MAZTWDNZHTVNJQ-CIAFOILYSA-N	-2	0	483.480	4.264	40	0		JIABRL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(C)cc3nc2NCc2ccc(C(=O)[O-])cc2)cc1	ZINC000016310427	525617814	/nfs/dbraw/zinc/61/78/14/525617814.db2.gz	HSWFGIIHASRZDC-UHFFFAOYSA-N	-2	0	462.531	4.358	40	0		JIABRL
C[C@H](OS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000123188044	569864282	/nfs/dbraw/zinc/86/42/82/569864282.db2.gz	LSQGWMYMIHQKSA-BERLURQNSA-N	-2	0	480.645	4.041	40	0		JIABRL
CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222849127	569892680	/nfs/dbraw/zinc/89/26/80/569892680.db2.gz	CTTVXMODMXJAAS-PMACEKPBSA-N	-2	0	451.504	4.119	40	0		JIABRL
COc1ccc(Cl)cc1-c1nnc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])o1	ZINC000408633053	569984108	/nfs/dbraw/zinc/98/41/08/569984108.db2.gz	LEXDRWDKACOLRL-LZNAANCOSA-N	-2	0	484.921	4.498	40	0		JIABRL
CCn1c(S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408633093	569984348	/nfs/dbraw/zinc/98/43/48/569984348.db2.gz	LLUMBXWDAMLVGC-BOPFTXTBSA-N	-2	0	459.911	4.300	40	0		JIABRL
CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888242	570177890	/nfs/dbraw/zinc/17/78/90/570177890.db2.gz	BGGYAYMMFYBWEX-MISLVNPRSA-N	-2	0	481.655	4.489	40	0		JIABRL
CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222939137	569894981	/nfs/dbraw/zinc/89/49/81/569894981.db2.gz	ANOFVVNTUUXHJH-RTWAWAEBSA-N	-2	0	465.531	4.367	40	0		JIABRL
O=C([O-])Cc1ccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1	ZINC000002240928	194158685	/nfs/dbraw/zinc/15/86/85/194158685.db2.gz	FGXCNCFIRSIOBL-NYRSABAFSA-N	-2	0	471.941	4.038	40	0		JIABRL
CCOc1cc(C(c2c([O-])c3ccccc3[nH]c2=O)c2c([O-])c3ccccc3[nH]c2=O)ccc1O	ZINC000021123091	195279698	/nfs/dbraw/zinc/27/96/98/195279698.db2.gz	LFQGLRGLMHFJQE-UHFFFAOYSA-N	-2	0	470.481	4.065	40	0		JIABRL
O=S(=O)([O-])c1ccc(-c2ccnc3c2C=C[C@@H]2C(c4ccc(S(=O)(=O)[O-])cc4)=CC=N[C@H]32)cc1	ZINC000035193825	527260931	/nfs/dbraw/zinc/26/09/31/527260931.db2.gz	VACUGUURYBPMQW-GGAORHGYSA-N	-2	0	494.550	4.094	40	0		JIABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000004293123	554476905	/nfs/dbraw/zinc/47/69/05/554476905.db2.gz	VKIGFRHFMSSVNB-BJZHMGRLSA-N	-3	0	462.583	4.337	40	0		JIABRL
O=S(=O)([O-])c1ccc(-c2ccnc3c2C=C[C@H]2C(c4ccc(S(=O)(=O)[O-])cc4)=CC=N[C@H]32)cc1	ZINC000035193823	569678034	/nfs/dbraw/zinc/67/80/34/569678034.db2.gz	VACUGUURYBPMQW-GMAHTHKFSA-N	-2	0	494.550	4.094	40	0		JIABRL
Cc1nnc(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])[nH]1	ZINC000409189129	570161393	/nfs/dbraw/zinc/16/13/93/570161393.db2.gz	DCPLFOVESXGIMN-MFOYZWKCSA-N	-2	0	490.335	4.371	40	0		JIABRL
CCOc1ccc(C(c2c([O-])c3ccccc3[nH]c2=O)c2c([O-])c3ccccc3[nH]c2=O)cc1	ZINC000021123080	195279605	/nfs/dbraw/zinc/27/96/05/195279605.db2.gz	FELQRROPGVRECY-UHFFFAOYSA-N	-2	0	454.482	4.360	40	0		JIABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000013409239	555397168	/nfs/dbraw/zinc/39/71/68/555397168.db2.gz	VKIGFRHFMSSVNB-JQQFIJTGSA-N	-3	0	462.583	4.337	40	0		JIABRL
O=C([O-])CCCC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CCCC(=O)[O-])cc3)nc2)cc1	ZINC000010013428	555594783	/nfs/dbraw/zinc/59/47/83/555594783.db2.gz	BXYYXBYBIYEPPU-UHFFFAOYSA-N	-2	0	490.516	4.197	40	0		JIABRL
C[C@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4Cl)C3=O)ccc21	ZINC000015228743	555888341	/nfs/dbraw/zinc/88/83/41/555888341.db2.gz	WDXDZRCZFPOVFL-ZTMOJVSCSA-N	-2	0	488.352	4.425	40	0		JIABRL
C[C@H](OS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000257349140	570152785	/nfs/dbraw/zinc/15/27/85/570152785.db2.gz	LSQGWMYMIHQKSA-BIFBXPJCSA-N	-2	0	480.645	4.041	40	0		JIABRL
O=C([O-])CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000328968857	570179867	/nfs/dbraw/zinc/17/98/67/570179867.db2.gz	DASUSWMHMCTEIK-UHFFFAOYSA-N	-2	0	489.237	4.139	40	0		JIABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000064858131	569639035	/nfs/dbraw/zinc/63/90/35/569639035.db2.gz	BGGYAYMMFYBWEX-GCXVPWGLSA-N	-2	0	481.655	4.489	40	0	in-vitro	JIABRL
C[C@H](OS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000123187615	569864262	/nfs/dbraw/zinc/86/42/62/569864262.db2.gz	LSQGWMYMIHQKSA-CGVINKDUSA-N	-2	0	480.645	4.041	40	0		JIABRL
CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222894767	569893799	/nfs/dbraw/zinc/89/37/99/569893799.db2.gz	VNUBLVFPDMIORX-UXHICEINSA-N	-2	0	451.504	4.121	40	0		JIABRL
CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222939256	569894952	/nfs/dbraw/zinc/89/49/52/569894952.db2.gz	ANOFVVNTUUXHJH-NHCUHLMSSA-N	-2	0	465.531	4.367	40	0		JIABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000226353517	570037660	/nfs/dbraw/zinc/03/76/60/570037660.db2.gz	YTQDCKQQGZPITP-UHFFFAOYSA-N	-2	0	452.282	4.217	40	0		JIABRL
CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000004556647	554478701	/nfs/dbraw/zinc/47/87/01/554478701.db2.gz	BGGYAYMMFYBWEX-BIKHRHMPSA-N	-2	0	481.655	4.489	40	0		JIABRL
COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000033850925	569636238	/nfs/dbraw/zinc/63/62/38/569636238.db2.gz	HSIFFNPQDWRGLG-XNTDXEJSSA-N	-2	0	496.472	4.376	40	0		JIABRL
O=C(C=C(O)C(=O)Nc1ccccc1)C[C@H](c1ccccc1)c1c(=O)oc2ccccc2c1[O-]	ZINC000102951267	569829849	/nfs/dbraw/zinc/82/98/49/569829849.db2.gz	QHMRUIYNFKLZCE-OAQYLSRUSA-N	-2	0	455.466	4.188	40	0		JIABRL
COc1ccc(-c2ccc(C(=O)[O-])o2)cc1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000226353118	570037627	/nfs/dbraw/zinc/03/76/27/570037627.db2.gz	YWPMZEPUQWCWDT-UHFFFAOYSA-N	-2	0	452.282	4.217	40	0		JIABRL
C[C@H](OS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000257349141	570152769	/nfs/dbraw/zinc/15/27/69/570152769.db2.gz	LSQGWMYMIHQKSA-DDPQYADMSA-N	-2	0	480.645	4.041	40	0		JIABRL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000033731751	569632550	/nfs/dbraw/zinc/63/25/50/569632550.db2.gz	BAQQEAHGDNQVDS-WOJGMQOQSA-N	-2	0	476.441	4.381	40	0		JIABRL
O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O	ZINC000409132555	570140752	/nfs/dbraw/zinc/14/07/52/570140752.db2.gz	KNVILMRPFWWXLZ-VIZOYTHASA-N	-2	0	482.297	4.392	40	0		JIABRL
Cc1cc(S(=O)(=O)[N-]c2nnc3c(C(F)(F)F)cc(Cl)cn23)c([S-])cc1Cl	ZINC000001645167	194130517	/nfs/dbraw/zinc/13/05/17/194130517.db2.gz	SMHTWIVCTDYRNM-UHFFFAOYSA-N	-2	0	457.286	4.453	40	0		JIABRL
C[C@@H](OS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000123187866	569864277	/nfs/dbraw/zinc/86/42/77/569864277.db2.gz	LSQGWMYMIHQKSA-HZCKZVNYSA-N	-2	0	480.645	4.041	40	0	in-vitro	JIABRL
C[C@H](OS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000257349143	570152754	/nfs/dbraw/zinc/15/27/54/570152754.db2.gz	LSQGWMYMIHQKSA-PPIROARLSA-N	-2	0	480.645	4.041	40	0		JIABRL
O=S(=O)(C=C([O-])c1ccccc1)c1cccc2c1cccc2S(=O)(=O)C=C([O-])c1ccccc1	ZINC000000851602	553798507	/nfs/dbraw/zinc/79/85/07/553798507.db2.gz	VJMDSSAVZSQDTH-UHFFFAOYSA-N	-2	0	492.574	4.153	40	0		JIABRL
Cc1ccc(C(c2c(-c3ccccc3)[n-]n(C)c2=O)c2c(-c3ccccc3)[n-]n(C)c2=O)cc1	ZINC000016292122	526255545	/nfs/dbraw/zinc/25/55/45/526255545.db2.gz	ADPNQJYSAMRHJI-DNQXCXABSA-N	-2	0	450.542	4.064	40	0		JIABRL
Cc1cc(=O)n(-c2ccc(-c3ccc(-n4c(C)c(C(=O)[O-])c(C)cc4=O)cc3)cc2)c(C)c1C(=O)[O-]	ZINC000001580222	553979536	/nfs/dbraw/zinc/97/95/36/553979536.db2.gz	SDTBWMBBMIFLBX-UHFFFAOYSA-N	-2	0	484.508	4.285	40	0		JIABRL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000034718768	569652339	/nfs/dbraw/zinc/65/23/39/569652339.db2.gz	HICPXIDUFGPFMU-GZTJUZNOSA-N	-2	0	476.441	4.381	40	0		JIABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(C(=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000100570001	569764977	/nfs/dbraw/zinc/76/49/77/569764977.db2.gz	LDEVJZOGDZKACE-ZEQRLZLVSA-N	-2	0	478.508	4.130	40	0		JIABRL
COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)c1[N+](=O)[O-]	ZINC000108214621	569859049	/nfs/dbraw/zinc/85/90/49/569859049.db2.gz	QDCIDQCJAPYLHV-ZZXKWVIFSA-N	-2	0	455.810	4.083	40	0		JIABRL
CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)C2=O)c1	ZINC000108255294	569859304	/nfs/dbraw/zinc/85/93/04/569859304.db2.gz	IJKPBLSZBXGSRK-CIAFOILYSA-N	-2	0	499.479	4.046	40	0		JIABRL
O=C([O-])Cc1ccc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@](CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1	ZINC000217524838	569880291	/nfs/dbraw/zinc/88/02/91/569880291.db2.gz	FGXCNCFIRSIOBL-UYOJPKATSA-N	-2	0	471.941	4.038	40	0		JIABRL
CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222939081	569894983	/nfs/dbraw/zinc/89/49/83/569894983.db2.gz	ANOFVVNTUUXHJH-SFTDATJTSA-N	-2	0	465.531	4.367	40	0		JIABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-]	ZINC000408634991	569985526	/nfs/dbraw/zinc/98/55/26/569985526.db2.gz	WESKKOVHABHXPY-PCJMVEANSA-N	-2	0	453.911	4.225	40	0		JIABRL
CCc1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000033407016	569626006	/nfs/dbraw/zinc/62/60/06/569626006.db2.gz	ZBJDZYWTVVAQSI-OVCLIPMQSA-N	-2	0	474.922	4.046	40	0		JIABRL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000033785146	569634968	/nfs/dbraw/zinc/63/49/68/569634968.db2.gz	OOZHDDRIBDMQHY-RQZCQDPDSA-N	-2	0	480.404	4.211	40	0		JIABRL
O=C([O-])c1sc2c(c1Cl)c([O-])c(I)cc2I	ZINC000228949120	570040456	/nfs/dbraw/zinc/04/04/56/570040456.db2.gz	JNMNRZJIYHEULM-UHFFFAOYSA-N	-2	0	480.448	4.168	40	0		JIABRL
Cc1ccc(C(c2c(-c3ccccc3)[n-]n(C)c2=O)c2c(-c3ccccc3)[n-]n(C)c2=O)cc1	ZINC000018156664	556295804	/nfs/dbraw/zinc/29/58/04/556295804.db2.gz	ADPNQJYSAMRHJI-ZEQRLZLVSA-N	-2	0	450.542	4.064	40	0		JIABRL
O=C([O-])c1ccc(Cn2cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c3ccccc32)o1	ZINC000033643881	569629399	/nfs/dbraw/zinc/62/93/99/569629399.db2.gz	XDOHMFPFCOVGOX-XDHOZWIPSA-N	-2	0	455.426	4.488	40	0		JIABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000118914793	569862992	/nfs/dbraw/zinc/86/29/92/569862992.db2.gz	VKIGFRHFMSSVNB-ILSGETETSA-N	-3	0	462.583	4.337	40	0		JIABRL
CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222894707	569893787	/nfs/dbraw/zinc/89/37/87/569893787.db2.gz	VNUBLVFPDMIORX-PMACEKPBSA-N	-2	0	451.504	4.121	40	0		JIABRL
CCCc1nc(SC(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])n[nH]1	ZINC000408630487	569982293	/nfs/dbraw/zinc/98/22/93/569982293.db2.gz	AHPZJGQZYUDNOL-POHAHGRESA-N	-2	0	463.151	4.206	40	0		JIABRL
CCc1nnc(S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])o1	ZINC000408633449	569984551	/nfs/dbraw/zinc/98/45/51/569984551.db2.gz	YMNHAALVJSVDNM-WQRHYEAKSA-N	-2	0	456.476	4.136	40	0		JIABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-]	ZINC000408634990	569985521	/nfs/dbraw/zinc/98/55/21/569985521.db2.gz	WESKKOVHABHXPY-KTZOAPACSA-N	-2	0	453.911	4.225	40	0		JIABRL
O=C([O-])[C@@H](Cc1ccccc1)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000055161864	569591061	/nfs/dbraw/zinc/59/10/61/569591061.db2.gz	ASWPFPAGNKQYFU-UUOWRZLLSA-N	-2	0	459.498	4.312	40	0		JIABRL
COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000033693334	569630949	/nfs/dbraw/zinc/63/09/49/569630949.db2.gz	BWMRIGQNXFBCKQ-YBFXNURJSA-N	-2	0	476.441	4.068	40	0		JIABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000064858129	569639064	/nfs/dbraw/zinc/63/90/64/569639064.db2.gz	BGGYAYMMFYBWEX-DAKXWYFCSA-N	-2	0	481.655	4.489	40	0	in-vitro	JIABRL
COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000004293053	554476898	/nfs/dbraw/zinc/47/68/98/554476898.db2.gz	TYJGMEXGUFXJFA-TYLRRXNASA-N	-2	0	476.610	4.425	40	0		JIABRL
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](C(=O)[O-])[C@]12C	ZINC000118914767	569862979	/nfs/dbraw/zinc/86/29/79/569862979.db2.gz	TYJGMEXGUFXJFA-OJKHPCTHSA-N	-2	0	476.610	4.425	40	0		JIABRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)[O-])o1	ZINC000408631289	569982839	/nfs/dbraw/zinc/98/28/39/569982839.db2.gz	DDKMBLACEFEUMC-PXNMLYILSA-N	-2	0	462.867	4.080	40	0		JIABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])n[nH]1	ZINC000408633179	569984351	/nfs/dbraw/zinc/98/43/51/569984351.db2.gz	WWDFMHALMJNOEB-CLXYIWAZSA-N	-2	0	483.937	4.233	40	0		JIABRL
Cc1ccc(C(c2c(-c3ccccc3)[n-]n(C)c2=O)c2c(-c3ccccc3)[n-]n(C)c2=O)cc1	ZINC000248050013	570073284	/nfs/dbraw/zinc/07/32/84/570073284.db2.gz	ADPNQJYSAMRHJI-JOZNFPNDSA-N	-2	0	450.542	4.064	40	0		JIABRL
C[C@H](OS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000257349142	570152736	/nfs/dbraw/zinc/15/27/36/570152736.db2.gz	LSQGWMYMIHQKSA-NGVHUDCCSA-N	-2	0	480.645	4.041	40	0		JIABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000034210185	519916614	/nfs/dbraw/zinc/91/66/14/519916614.db2.gz	BGGYAYMMFYBWEX-LRNDJJFDSA-N	-2	0	481.655	4.489	40	0		JIABRL
C[C@@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4Cl)C3=O)ccc21	ZINC000015228741	555888433	/nfs/dbraw/zinc/88/84/33/555888433.db2.gz	WDXDZRCZFPOVFL-IWQAVIMZSA-N	-2	0	488.352	4.425	40	0		JIABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000064858134	569639050	/nfs/dbraw/zinc/63/90/50/569639050.db2.gz	BGGYAYMMFYBWEX-IQCUQEFOSA-N	-2	0	481.655	4.489	40	0	in-vitro	JIABRL
O=C([O-])C[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1ncc(Nc4ccc(C(=O)[O-])cc4)c(Cl)c1=O)(C3)C2	ZINC000217514205	569880176	/nfs/dbraw/zinc/88/01/76/569880176.db2.gz	OBASUWYOBQJHAM-UQKRZCQESA-N	-2	0	457.914	4.109	40	0		JIABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C(Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-]	ZINC000408634111	569985043	/nfs/dbraw/zinc/98/50/43/569985043.db2.gz	PEUMCFXCBGBGAJ-KTZOAPACSA-N	-2	0	454.895	4.490	40	0		JIABRL
CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@@H]2C(=O)[O-]	ZINC000020418916	519393897	/nfs/dbraw/zinc/39/38/97/519393897.db2.gz	PYIXJCZMRZLAOG-IYRWYFENSA-N	-2	0	468.575	4.428	40	0		JIABRL
CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222849313	569892661	/nfs/dbraw/zinc/89/26/61/569892661.db2.gz	CTTVXMODMXJAAS-WOJBJXKFSA-N	-2	0	451.504	4.119	40	0		JIABRL
CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222894824	569893759	/nfs/dbraw/zinc/89/37/59/569893759.db2.gz	VNUBLVFPDMIORX-VQTJNVASSA-N	-2	0	451.504	4.121	40	0		JIABRL
CCc1nnc(S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)[O-])o1	ZINC000408633416	569984602	/nfs/dbraw/zinc/98/46/02/569984602.db2.gz	YGTOSNWNRPHJGN-UITAMQMPSA-N	-2	0	450.108	4.080	40	0		JIABRL
Cc1ccc(NC(=O)N=c2[n-]nc(CC(C)C)s2)cc1NC(=O)N=c1[n-]nc(CC(C)C)s1	ZINC000408718292	570026014	/nfs/dbraw/zinc/02/60/14/570026014.db2.gz	QUTHOFBXASUEMO-UHFFFAOYSA-N	-2	0	488.643	4.227	40	0		JIABRL