smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc(Br)s1	ZINC000022513676	527249830	/nfs/dbraw/zinc/24/98/30/527249830.db2.gz	NSEWQALXLMDRGN-UHFFFAOYSA-N	-2	0	474.383	3.507	40	0		JHABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n[nH]1	ZINC000408630961	569982533	/nfs/dbraw/zinc/98/25/33/569982533.db2.gz	FBOUGWBSDDNUPY-PXNMLYILSA-N	-2	0	461.883	3.815	40	0		JHABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409135333	570141985	/nfs/dbraw/zinc/14/19/85/570141985.db2.gz	YKDLFFZGPPKHJA-LZYBPNLTSA-N	-2	0	477.878	3.747	40	0		JHABRL
O=C([O-])[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002560018	554235967	/nfs/dbraw/zinc/23/59/67/554235967.db2.gz	AMXUJIHSMANWDW-JOCHJYFZSA-N	-3	0	483.413	3.693	40	0		JHABRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000108239605	569859194	/nfs/dbraw/zinc/85/91/94/569859194.db2.gz	NWAJKHMOKDIHEF-WOJGMQOQSA-N	-2	0	476.441	3.540	40	0		JHABRL
COc1ccc(C(c2c([O-])c3ccccc3[nH]c2=O)c2c([O-])c3ccccc3[nH]c2=O)c(OC)c1	ZINC000021123095	195279524	/nfs/dbraw/zinc/27/95/24/195279524.db2.gz	RXAFTWAYXGWTRL-UHFFFAOYSA-N	-2	0	470.481	3.978	40	0		JHABRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000016478736	527649341	/nfs/dbraw/zinc/64/93/41/527649341.db2.gz	JELUWSKDUHJUND-DNQXCXABSA-N	-2	0	496.604	3.731	40	0		JHABRL
COc1ccccc1C(c1c([O-])c2ccccc2n(C)c1=O)c1c([O-])c2ccccc2n(C)c1=O	ZINC000015219042	555884755	/nfs/dbraw/zinc/88/47/55/555884755.db2.gz	NTCGBJQFSDUCMV-UHFFFAOYSA-N	-2	0	468.509	3.990	40	0		JHABRL
O=C([O-])c1ccc(-n2c(=O)c3c(C(=O)c4ccc(Cl)cc4)[n-]n(-c4ccccc4)c-3c2O)cc1	ZINC000100354621	569757928	/nfs/dbraw/zinc/75/79/28/569757928.db2.gz	NFJRTSMFTWSKQO-FPOVZHCZSA-N	-2	0	473.872	3.655	40	0		JHABRL
O=C([O-])[C@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002382666	554176081	/nfs/dbraw/zinc/17/60/81/554176081.db2.gz	VJJJONZWAYIHQW-QHCPKHFHSA-N	-2	0	481.526	3.609	40	0		JHABRL
O=C([O-])Cc1ccc(Nc2cnn(C34C[C@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)[O-])c(=O)c2Cl)cc1	ZINC000013817540	555629741	/nfs/dbraw/zinc/62/97/41/555629741.db2.gz	PVLLIAHTTYWYAE-ATRNVUDDSA-N	-2	0	457.914	3.503	40	0		JHABRL
Cc1ccc(C(=O)[O-])cc1Nc1cnn([C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)[C@H]2C(=O)[O-])C3)c(=O)c1Cl	ZINC000217487606	569880064	/nfs/dbraw/zinc/88/00/64/569880064.db2.gz	ZHZTVDTULIWDTL-JJCHLNBXSA-N	-2	0	457.914	3.883	40	0		JHABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1	ZINC000223324386	569907560	/nfs/dbraw/zinc/90/75/60/569907560.db2.gz	QAQIFVLOJOBSQI-BULFRSBZSA-N	-2	0	493.541	3.890	40	0		JHABRL
CCn1c(S/C(=C\c2cccc(OCC(=O)[O-])c2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408631502	569982985	/nfs/dbraw/zinc/98/29/85/569982985.db2.gz	FGMINPSDIGQECY-OCKHKDLRSA-N	-2	0	485.518	3.663	40	0		JHABRL
CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1	ZINC000020343111	555777901	/nfs/dbraw/zinc/77/79/01/555777901.db2.gz	VAXQPOSRJVZBNW-ONCXSQPRSA-N	-2	0	473.551	3.724	40	0		JHABRL
COc1cc(OC)cc(-c2nnc(SC(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C(=O)[O-])o2)c1	ZINC000408634898	569985396	/nfs/dbraw/zinc/98/53/96/569985396.db2.gz	XTCZOQACGQRCPS-LPGQDOADSA-N	-2	0	480.502	3.853	40	0		JHABRL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000016478733	526306529	/nfs/dbraw/zinc/30/65/29/526306529.db2.gz	JELUWSKDUHJUND-ZEQRLZLVSA-N	-2	0	496.604	3.731	40	0		JHABRL
O=C([O-])[C@@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002382664	554176193	/nfs/dbraw/zinc/17/61/93/554176193.db2.gz	VJJJONZWAYIHQW-HSZRJFAPSA-N	-2	0	481.526	3.609	40	0		JHABRL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(Cl)c1Cl	ZINC000030865152	556383220	/nfs/dbraw/zinc/38/32/20/556383220.db2.gz	WGLSQLXOHXECRA-UHFFFAOYSA-N	-2	0	488.374	3.999	40	0		JHABRL
O=S(=O)([N-]c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1	ZINC000013985720	555666830	/nfs/dbraw/zinc/66/68/30/555666830.db2.gz	NJJLGXXDDPIEAI-UHFFFAOYSA-N	-2	0	458.348	3.990	40	0		JHABRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000108189583	569858986	/nfs/dbraw/zinc/85/89/86/569858986.db2.gz	ZLDBTNGSXJXFFQ-LICLKQGHSA-N	-2	0	496.859	3.885	40	0		JHABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1	ZINC000223324433	569907523	/nfs/dbraw/zinc/90/75/23/569907523.db2.gz	QAQIFVLOJOBSQI-HSQYWUDLSA-N	-2	0	493.541	3.890	40	0		JHABRL
CCc1nnc(S/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)[O-])o1	ZINC000408632503	569983766	/nfs/dbraw/zinc/98/37/66/569983766.db2.gz	QOFZTCJNCBHBFO-UITAMQMPSA-N	-2	0	497.108	3.923	40	0		JHABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C1=O	ZINC000409140747	570144465	/nfs/dbraw/zinc/14/44/65/570144465.db2.gz	IHNHHNQUGNGVIV-LZYBPNLTSA-N	-2	0	492.303	3.847	40	0		JHABRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000107737342	569857250	/nfs/dbraw/zinc/85/72/50/569857250.db2.gz	QLVDKHFTRWFXGC-DEDYPNTBSA-N	-2	0	494.569	3.671	40	0		JHABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O	ZINC000409123126	570136630	/nfs/dbraw/zinc/13/66/30/570136630.db2.gz	FEIZHSGCLVMFNR-LZYBPNLTSA-N	-2	0	492.303	3.847	40	0		JHABRL
O=C([O-])[C@H](NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000018324084	526307640	/nfs/dbraw/zinc/30/76/40/526307640.db2.gz	BGYQQDHZCYZIFO-PSWAGMNNSA-N	-2	0	468.550	3.991	40	0		JHABRL
O=S(=O)(Cc1c(F)cccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1	ZINC000020456370	527188910	/nfs/dbraw/zinc/18/89/10/527188910.db2.gz	CHVKFYXHAGEBCZ-UHFFFAOYSA-N	-2	0	455.920	3.617	40	0		JHABRL
O=C([O-])Cc1ccc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)[C@H]3C(=O)[O-])C4)c(=O)c2Cl)cc1	ZINC000217523172	569880185	/nfs/dbraw/zinc/88/01/85/569880185.db2.gz	PVLLIAHTTYWYAE-OWOHPLISSA-N	-2	0	457.914	3.503	40	0		JHABRL
CN(C)c1ccc(C(c2c([O-])c3ccc(O)cc3oc2=O)c2c([O-])c3ccc(O)cc3oc2=O)cc1	ZINC000004522535	194391490	/nfs/dbraw/zinc/39/14/90/194391490.db2.gz	WCIMSRXMXDJFGX-UHFFFAOYSA-N	-2	0	487.464	3.968	40	0		JHABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1	ZINC000223324301	569907555	/nfs/dbraw/zinc/90/75/55/569907555.db2.gz	QAQIFVLOJOBSQI-MTNREXPMSA-N	-2	0	493.541	3.890	40	0		JHABRL
COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1OC	ZINC000013303028	555373622	/nfs/dbraw/zinc/37/36/22/555373622.db2.gz	NXZDJBZFMOLPMB-NOTZXAQLSA-N	-2	0	472.449	3.624	40	0		JHABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1	ZINC000260922571	570164411	/nfs/dbraw/zinc/16/44/11/570164411.db2.gz	QAQIFVLOJOBSQI-ZPMCFJSWSA-N	-2	0	493.541	3.890	40	0		JHABRL
CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc1)[C@@H]2C(=O)[O-]	ZINC000020343114	519394110	/nfs/dbraw/zinc/39/41/10/519394110.db2.gz	VAXQPOSRJVZBNW-PIKOESSRSA-N	-2	0	473.551	3.724	40	0		JHABRL
O=C([O-])[C@H](NC(=O)CCCCCCCCC(=O)N[C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000016477108	526307152	/nfs/dbraw/zinc/30/71/52/526307152.db2.gz	BGYQQDHZCYZIFO-DNQXCXABSA-N	-2	0	468.550	3.991	40	0		JHABRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000016478739	527648738	/nfs/dbraw/zinc/64/87/38/527648738.db2.gz	JELUWSKDUHJUND-PSWAGMNNSA-N	-2	0	496.604	3.731	40	0		JHABRL
O=C([O-])[C@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P@@](=O)([O-])CCCCc1ccc(O)cc1	ZINC000077300466	569705812	/nfs/dbraw/zinc/70/58/12/569705812.db2.gz	DVLCIJJQVXIPRO-TZIWHRDSSA-N	-2	0	451.500	3.867	40	0	in-vitro	JHABRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000108277972	569859383	/nfs/dbraw/zinc/85/93/83/569859383.db2.gz	LPDBBWUHOMYZRL-YBFXNURJSA-N	-2	0	490.468	3.849	40	0		JHABRL
CCn1c(S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408631030	569982737	/nfs/dbraw/zinc/98/27/37/569982737.db2.gz	BQRVGBNIJKXWCE-NVMNQCDNSA-N	-2	0	455.492	3.898	40	0		JHABRL
O=S(=O)([O-])c1ccc(OCCCCCCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1	ZINC000005618624	527261002	/nfs/dbraw/zinc/26/10/02/527261002.db2.gz	USILSTVLWLBACF-UHFFFAOYSA-N	-2	0	458.554	3.978	40	0		JHABRL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1[N+](=O)[O-]	ZINC000033572166	569628045	/nfs/dbraw/zinc/62/80/45/569628045.db2.gz	NAFUWOSCWBWZHY-DUXPYHPUSA-N	-3	0	465.374	3.540	40	0		JHABRL
O=[S@]([O-])c1cc(-c2ccc(Br)c(S(=O)(=O)[O-])c2)ccc1Br	ZINC000390823122	570185394	/nfs/dbraw/zinc/18/53/94/570185394.db2.gz	SXMGIBZFCIOVEF-UHFFFAOYSA-N	-2	0	456.133	3.706	40	0		JHABRL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(Br)s1	ZINC000013948173	555658779	/nfs/dbraw/zinc/65/87/79/555658779.db2.gz	CQVQHLKXOOCXBM-UHFFFAOYSA-N	-2	0	480.412	3.569	40	0		JHABRL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000015231189	555889505	/nfs/dbraw/zinc/88/95/05/555889505.db2.gz	FLNAURIRAWXOIY-KGENOOAVSA-N	-2	0	472.453	3.639	40	0		JHABRL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000108165364	569858907	/nfs/dbraw/zinc/85/89/07/569858907.db2.gz	TYPLZPQMDKZZPA-GZTJUZNOSA-N	-2	0	492.509	3.705	40	0		JHABRL
COC(=O)C(=O)c1c(=O)c2c([O-])n(-c3ccccc3)nc2[n-]c1-c1ccc(Cl)c(Cl)c1	ZINC000005314716	522745105	/nfs/dbraw/zinc/74/51/05/522745105.db2.gz	GEYXHVNVWLDESC-UHFFFAOYSA-N	-2	0	458.257	3.749	40	0		JHABRL
COc1ccc(C(=O)[O-])cc1Nc1cnn([C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)[C@H]2C(=O)[O-])C3)c(=O)c1Cl	ZINC000217520709	569880175	/nfs/dbraw/zinc/88/01/75/569880175.db2.gz	NWSSPDRBWIANIH-MAMBOMFMSA-N	-2	0	473.913	3.583	40	0		JHABRL
COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223072489	569898577	/nfs/dbraw/zinc/89/85/77/569898577.db2.gz	GSOPYAUDSGMSGU-LEWJYISDSA-N	-2	0	481.530	3.747	40	0		JHABRL
COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223072372	569898583	/nfs/dbraw/zinc/89/85/83/569898583.db2.gz	GSOPYAUDSGMSGU-SFTDATJTSA-N	-2	0	481.530	3.747	40	0		JHABRL
CCn1c(S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408632232	569983624	/nfs/dbraw/zinc/98/36/24/569983624.db2.gz	ICDTUKQLHXAREJ-OCKHKDLRSA-N	-2	0	485.518	3.663	40	0		JHABRL
O=S(=O)([O-])c1cc(O)c2ccc(Nc3ccc4c(O)cc(S(=O)(=O)[O-])cc4c3)cc2c1	ZINC000001576967	553979097	/nfs/dbraw/zinc/97/90/97/553979097.db2.gz	BQVLLTHCZQAJNH-UHFFFAOYSA-N	-2	0	461.473	3.641	40	0		JHABRL
COc1ccc(C(=O)[O-])cc1Nc1cnn(C23C[C@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)[O-])c(=O)c1Cl	ZINC000009429395	555196171	/nfs/dbraw/zinc/19/61/71/555196171.db2.gz	NWSSPDRBWIANIH-XXBSYWEZSA-N	-2	0	473.913	3.583	40	0		JHABRL
O=S(=O)([N-]c1cccnc1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	ZINC000216447086	569878884	/nfs/dbraw/zinc/87/88/84/569878884.db2.gz	NSKYBWJDPPKGLE-UHFFFAOYSA-N	-2	0	458.348	3.990	40	0		JHABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000408631902	569983371	/nfs/dbraw/zinc/98/33/71/569983371.db2.gz	NBSAJCYLJGSKAL-PXNMLYILSA-N	-2	0	461.883	3.815	40	0		JHABRL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c(Cl)c1Cl	ZINC000020484865	525084330	/nfs/dbraw/zinc/08/43/30/525084330.db2.gz	OMNRQLLPNBMLPJ-UHFFFAOYSA-N	-2	0	488.374	3.999	40	0		JHABRL
O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2I)c(I)c1	ZINC000005159812	554486874	/nfs/dbraw/zinc/48/68/74/554486874.db2.gz	DDGDMKJKZZTSSB-UHFFFAOYSA-N	-2	0	494.022	3.959	40	0		JHABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1	ZINC000260922569	570164378	/nfs/dbraw/zinc/16/43/78/570164378.db2.gz	QAQIFVLOJOBSQI-VOQZNFBZSA-N	-2	0	493.541	3.890	40	0		JHABRL
Cc1ccc(C(=O)[O-])cc1Nc1cnn(C23C[C@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)[O-])c(=O)c1Cl	ZINC000009293755	555069703	/nfs/dbraw/zinc/06/97/03/555069703.db2.gz	ZHZTVDTULIWDTL-JMNMFUORSA-N	-2	0	457.914	3.883	40	0		JHABRL
O=C([O-])c1cccc(Cn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1	ZINC000107633171	569856812	/nfs/dbraw/zinc/85/68/12/569856812.db2.gz	GLULYHCHJCYREK-CIAFOILYSA-N	-2	0	469.453	3.643	40	0		JHABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000409141453	570144839	/nfs/dbraw/zinc/14/48/39/570144839.db2.gz	IPTOXMVOLSOMHU-LZYBPNLTSA-N	-2	0	477.878	3.747	40	0		JHABRL
O=C([O-])c1ccc(-n2c(=O)c3c(C(=O)c4ccc(Cl)cc4)[n-]n(-c4ccccc4)c-3c2O)cc1	ZINC000024718069	556147183	/nfs/dbraw/zinc/14/71/83/556147183.db2.gz	NFJRTSMFTWSKQO-CTNGQTDRSA-N	-2	0	473.872	3.655	40	0		JHABRL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)C2=O)c1	ZINC000109035901	569860344	/nfs/dbraw/zinc/86/03/44/569860344.db2.gz	FZORFHTZURXIEJ-UDWIEESQSA-N	-2	0	469.453	3.956	40	0		JHABRL
COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223072561	569898579	/nfs/dbraw/zinc/89/85/79/569898579.db2.gz	GSOPYAUDSGMSGU-NHCUHLMSSA-N	-2	0	481.530	3.747	40	0		JHABRL
Cc1nnc(S/C(=C\c2cc(Br)c([O-])c(I)c2)C(=O)[O-])o1	ZINC000408632044	569983467	/nfs/dbraw/zinc/98/34/67/569983467.db2.gz	FWNNIYNWXXWMIJ-WTKPLQERSA-N	-2	0	483.081	3.669	40	0		JHABRL
COc1cc(OC)cc(-c2nnc(SC(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C(=O)[O-])o2)c1	ZINC000408634899	569985446	/nfs/dbraw/zinc/98/54/46/569985446.db2.gz	XTCZOQACGQRCPS-LSCADSNKSA-N	-2	0	480.502	3.853	40	0		JHABRL
Cc1cc(C)nc(NC(=O)c2cc(C(=O)[O-])c(C(=O)Nc3cc(C)cc(C)n3)cc2C(=O)[O-])c1	ZINC000001738180	194132758	/nfs/dbraw/zinc/13/27/58/194132758.db2.gz	IITAYGVKEQCVLG-UHFFFAOYSA-N	-2	0	462.462	3.611	40	0		JHABRL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(Br)s1	ZINC000020457966	527250309	/nfs/dbraw/zinc/25/03/09/527250309.db2.gz	HAVBAUGJQBKIBA-UHFFFAOYSA-N	-2	0	474.383	3.507	40	0		JHABRL
CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1	ZINC000035898075	569723367	/nfs/dbraw/zinc/72/33/67/569723367.db2.gz	VAXQPOSRJVZBNW-HNJRGHQBSA-N	-2	0	473.551	3.724	40	0		JHABRL
COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223072427	569898574	/nfs/dbraw/zinc/89/85/74/569898574.db2.gz	GSOPYAUDSGMSGU-RTWAWAEBSA-N	-2	0	481.530	3.747	40	0		JHABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C(=O)[O-])n[nH]2)c1	ZINC000408633083	569984129	/nfs/dbraw/zinc/98/41/29/569984129.db2.gz	LJMYOTHDIZMOMX-LPGQDOADSA-N	-2	0	479.518	3.588	40	0		JHABRL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000108153969	569858871	/nfs/dbraw/zinc/85/88/71/569858871.db2.gz	VXYJTLHZXGTQOA-WOJGMQOQSA-N	-2	0	492.509	3.705	40	0		JHABRL
CCc1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[O-])n[nH]1	ZINC000408630803	569982595	/nfs/dbraw/zinc/98/25/95/569982595.db2.gz	CUMBUFDZZGCVRJ-WQRHYEAKSA-N	-2	0	455.492	3.871	40	0		JHABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C(=O)[O-])n[nH]2)c1	ZINC000408633085	569984209	/nfs/dbraw/zinc/98/42/09/569984209.db2.gz	LJMYOTHDIZMOMX-LSCADSNKSA-N	-2	0	479.518	3.588	40	0		JHABRL
O=C([O-])c1ccc(-n2c(=O)c3c(C(=O)c4ccc(Cl)cc4)[n-]n(-c4ccccc4)c-3c2O)cc1	ZINC000100354616	569757955	/nfs/dbraw/zinc/75/79/55/569757955.db2.gz	NFJRTSMFTWSKQO-TZIWHRDSSA-N	-2	0	473.872	3.655	40	0		JHABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1	ZINC000223324352	569907522	/nfs/dbraw/zinc/90/75/22/569907522.db2.gz	QAQIFVLOJOBSQI-WTOYTKOKSA-N	-2	0	493.541	3.890	40	0		JHABRL
O=C([O-])c1ccc(-n2c(=O)c3c(C(=O)c4ccc(Cl)cc4)[n-]n(-c4ccccc4)c-3c2O)cc1	ZINC000003849281	194364636	/nfs/dbraw/zinc/36/46/36/194364636.db2.gz	NFJRTSMFTWSKQO-PZJWPPBQSA-N	-2	0	473.872	3.655	40	0		JHABRL
O=C([O-])[C@@H](NC(=O)CCCCCCCCC(=O)N[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000016477111	527650553	/nfs/dbraw/zinc/65/05/53/527650553.db2.gz	BGYQQDHZCYZIFO-ZEQRLZLVSA-N	-2	0	468.550	3.991	40	0		JHABRL
O=C([O-])COc1c(Br)cc(Br)cc1CNc1cccc(C(=O)[O-])c1	ZINC000408613997	569973591	/nfs/dbraw/zinc/97/35/91/569973591.db2.gz	XEQHRLLWSOSRSM-UHFFFAOYSA-N	-2	0	459.090	3.985	40	0		JHABRL
CCc1nc(SC(=Cc2cc(Br)c([O-])c(I)c2)C(=O)[O-])n[nH]1	ZINC000408633206	569984257	/nfs/dbraw/zinc/98/42/57/569984257.db2.gz	XBUFKHHTUJSXTP-UITAMQMPSA-N	-2	0	496.124	3.658	40	0		JHABRL
O=S(=O)([N-]c1ccccn1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	ZINC000016978316	556194839	/nfs/dbraw/zinc/19/48/39/556194839.db2.gz	UXWCPELJWZANHK-UHFFFAOYSA-N	-2	0	458.348	3.990	40	0		JHABRL
CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1	ZINC000035898074	569723342	/nfs/dbraw/zinc/72/33/42/569723342.db2.gz	VAXQPOSRJVZBNW-CUDHKJQZSA-N	-2	0	473.551	3.724	40	0		JHABRL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3cccc(C(=O)[O-])c3)C2=O)c(OC)c1	ZINC000096835858	569743370	/nfs/dbraw/zinc/74/33/70/569743370.db2.gz	PYDKXYSSXWIWNT-LDADJPATSA-N	-2	0	461.430	3.699	40	0		JHABRL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000108077346	569858499	/nfs/dbraw/zinc/85/84/99/569858499.db2.gz	CCTZMFJDVGCUOP-WOJGMQOQSA-N	-2	0	492.509	3.705	40	0		JHABRL