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-])[C@H](NC(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1)c1ccccc1	ZINC000016477125	556610918	/nfs/dbraw/zinc/61/09/18/556610918.db2.gz	WUAYGKZFQSTTNR-BGYRXZFFSA-N	-2	0	432.432	2.798	40	0		IFABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000019640821	569325020	/nfs/dbraw/zinc/32/50/20/569325020.db2.gz	CRDFRHIEYSAUMV-CFGMGRTJSA-N	-2	0	444.513	2.580	40	0		IFABRL
Nc1ccc(C(=O)[O-])c(NC(=O)c2ccc(C(=O)Nc3cc(N)ccc3C(=O)[O-])cc2)c1	ZINC000003014416	555880319	/nfs/dbraw/zinc/88/03/19/555880319.db2.gz	TWKMQNTYLQPSBF-UHFFFAOYSA-N	-2	0	434.408	2.752	40	0		IFABRL
O=C([O-])C(CCCNC(=O)c1ccccc1)(CCCNC(=O)c1ccccc1)C(=O)[O-]	ZINC000004783210	556011541	/nfs/dbraw/zinc/01/15/41/556011541.db2.gz	GTXPESDVJPVJHW-UHFFFAOYSA-N	-2	0	426.469	2.562	40	0		IFABRL
CCc1nc(SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])n[nH]1	ZINC000408630894	556001708	/nfs/dbraw/zinc/00/17/08/556001708.db2.gz	DOUIFWNISQYFHD-IZZDOVSWSA-N	-2	0	428.264	2.811	40	0		IFABRL
O=C([O-])[C@@H](OC(=O)c1ccc(Cl)cc1)[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)[O-]	ZINC000003068983	568790147	/nfs/dbraw/zinc/79/01/47/568790147.db2.gz	HIQPWCGALHNQIU-KBPBESRZSA-N	-2	0	427.192	2.914	40	0		IFABRL
COc1cc2c(c(OC)c1OC)-c1ccc(OP(=O)([O-])[O-])cc1[C@@H](NC(C)=O)CC2	ZINC000003993833	562940593	/nfs/dbraw/zinc/94/05/93/562940593.db2.gz	UGBMEXLBFDAOGL-INIZCTEOSA-N	-2	0	437.385	2.974	40	0	investigational	IFABRL
O=C([O-])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)[O-])c(O)c3)cc2)cc1O	ZINC000001692370	555709571	/nfs/dbraw/zinc/70/95/71/555709571.db2.gz	ZSEFCWQTKCCXDW-UHFFFAOYSA-N	-2	0	436.376	2.999	40	0		IFABRL
O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1O	ZINC000106446233	569250424	/nfs/dbraw/zinc/25/04/24/569250424.db2.gz	SPYBVEWMODTHLX-XFFZJAGNSA-N	-2	0	435.820	2.627	40	0		IFABRL
O=C([O-])COc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1	ZINC000106194299	569250485	/nfs/dbraw/zinc/25/04/85/569250485.db2.gz	HTQHDKPTHKKRLC-JYRVWZFOSA-N	-2	0	449.847	2.686	40	0		IFABRL
CC1=CC(C)(C)NC(=S)N1c1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c21	ZINC000008602849	132286685	/nfs/dbraw/zinc/28/66/85/132286685.db2.gz	ODRAWDDXGQPCHY-UHFFFAOYSA-N	-2	0	442.540	2.710	40	0		IFABRL
Cc1cc(S(=O)(=O)[N-]c2nc(N)n(-c3cnc4ccccc4n3)n2)c([S-])cc1Cl	ZINC000001645177	555708307	/nfs/dbraw/zinc/70/83/07/555708307.db2.gz	JDXCACKYBVTQAC-UHFFFAOYSA-N	-2	0	447.933	2.844	40	0		IFABRL
O=C(C=C([O-])c1cnc([N-]S(=O)(=O)c2ccccc2)nc1)c1ccc2c(c1)OCCO2	ZINC000408529930	555721518	/nfs/dbraw/zinc/72/15/18/555721518.db2.gz	HZYXJILMTJMZDX-UHFFFAOYSA-N	-2	0	439.449	2.504	40	0		IFABRL
O=C([O-])Cc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1	ZINC000110414231	569253498	/nfs/dbraw/zinc/25/34/98/569253498.db2.gz	VCNXQIBTHMZBTG-LCYFTJDESA-N	-2	0	433.848	2.850	40	0		IFABRL
CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000022516680	525226120	/nfs/dbraw/zinc/22/61/20/525226120.db2.gz	MIMQBGONAXPBDF-UHFFFAOYSA-N	-2	0	446.510	2.506	40	0		IFABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])cc2)c1C	ZINC000017098399	526640762	/nfs/dbraw/zinc/64/07/62/526640762.db2.gz	SNRYLPODDSFWEC-GFOFROLCSA-N	-2	0	433.486	2.778	40	0		IFABRL
O=C([O-])[C@H](NC(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc1)c1ccccc1	ZINC000016477119	556610979	/nfs/dbraw/zinc/61/09/79/556610979.db2.gz	WUAYGKZFQSTTNR-WOJBJXKFSA-N	-2	0	432.432	2.798	40	0		IFABRL
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)CNC(=O)[O-])cc1	ZINC000026894790	557250574	/nfs/dbraw/zinc/25/05/74/557250574.db2.gz	XXFUHIFHZDPFKL-UHFFFAOYSA-N	-2	0	434.470	2.889	40	0		IFABRL
O=C([O-])[C@H]1CCCN1C(=O)CC12CC3CC(C1)CC(CC(=O)N1CCC[C@H]1C(=O)[O-])(C3)C2	ZINC000095870107	557161239	/nfs/dbraw/zinc/16/12/39/557161239.db2.gz	BCSUFOPZBYZULJ-SIHUTENFSA-N	-2	0	446.544	2.504	40	0		IFABRL
O=C([O-])[C@H]1CCCN1C(=O)CC12CC3CC(C1)CC(CC(=O)N1CCC[C@@H]1C(=O)[O-])(C3)C2	ZINC000095870105	557161261	/nfs/dbraw/zinc/16/12/61/557161261.db2.gz	BCSUFOPZBYZULJ-LSCPOEDISA-N	-2	0	446.544	2.504	40	0		IFABRL
CCc1cc(=O)n2[n-]c([C@@H]3CCCCN3C(=O)c3ccccc3[N-]S(C)(=O)=O)cc2n1	ZINC000100146808	557243105	/nfs/dbraw/zinc/24/31/05/557243105.db2.gz	QBFXQGWQBDSWOT-SFHVURJKSA-N	-2	0	443.529	2.736	40	0		IFABRL
O=C([O-])[C@@H](NC(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1)c1ccccc1	ZINC000016477122	527652958	/nfs/dbraw/zinc/65/29/58/527652958.db2.gz	WUAYGKZFQSTTNR-PMACEKPBSA-N	-2	0	432.432	2.798	40	0		IFABRL
O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C1=O	ZINC000408590784	555950272	/nfs/dbraw/zinc/95/02/72/555950272.db2.gz	HVYRSLGHXGXHOC-OVCLIPMQSA-N	-2	0	430.800	2.595	40	0		IFABRL
O=C([O-])[C@@H]1CCCN1C(=O)CC12CC3CC(C1)CC(CC(=O)N1CCC[C@H]1C(=O)[O-])(C3)C2	ZINC000095870108	557161345	/nfs/dbraw/zinc/16/13/45/557161345.db2.gz	BCSUFOPZBYZULJ-IDVZWQJJSA-N	-2	0	446.544	2.504	40	0		IFABRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1O	ZINC000109119287	569253573	/nfs/dbraw/zinc/25/35/73/569253573.db2.gz	HYEHEZLHXORKSO-XFFZJAGNSA-N	-2	0	435.820	2.627	40	0		IFABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000019640826	569325035	/nfs/dbraw/zinc/32/50/35/569325035.db2.gz	CRDFRHIEYSAUMV-WXRFYESLSA-N	-2	0	444.513	2.580	40	0		IFABRL
O=C([O-])c1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(C(=O)[O-])cc3)cc2)cc1	ZINC000016401524	556605944	/nfs/dbraw/zinc/60/59/44/556605944.db2.gz	YGLVVAFRVDRWFE-UHFFFAOYSA-N	-2	0	432.432	2.943	40	0		IFABRL
O=C([O-])c1c(F)c(F)c(-c2c(F)c(F)c(C(=O)[O-])c(C(=O)[O-])c2F)c(F)c1C(=O)[O-]	ZINC000001678680	569081595	/nfs/dbraw/zinc/08/15/95/569081595.db2.gz	DUEXNLBVFZOZLO-UHFFFAOYSA-N	-4	0	438.188	2.981	40	0		IFABRL
O=C([O-])c1ccc(CNC(=O)c2cccc(C(=O)NCc3ccc(C(=O)[O-])cc3)c2)cc1	ZINC000016386297	556604241	/nfs/dbraw/zinc/60/42/41/556604241.db2.gz	ATGBSAVTIFJQDS-UHFFFAOYSA-N	-2	0	432.432	2.943	40	0		IFABRL
CCc1cc(=O)n2[n-]c([C@H]3CCCCN3C(=O)c3ccccc3[N-]S(C)(=O)=O)cc2n1	ZINC000100146810	557243047	/nfs/dbraw/zinc/24/30/47/557243047.db2.gz	QBFXQGWQBDSWOT-GOSISDBHSA-N	-2	0	443.529	2.736	40	0		IFABRL
CC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H]1O[C@@]13[C@]21C=C[C@]2(C[C@@H](O)CC[C@]32C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000118936448	557407876	/nfs/dbraw/zinc/40/78/76/557407876.db2.gz	CPYNMESYXQPXTD-LRLZDYPESA-N	-2	0	444.524	2.658	40	0		IFABRL
O=S(=O)([N-]c1ncccn1)c1ccc([N-]S(=O)(=O)c2cccc3cccnc32)cc1	ZINC000013948406	556344220	/nfs/dbraw/zinc/34/42/20/556344220.db2.gz	LALYJVNZWMMARP-UHFFFAOYSA-N	-2	0	441.494	2.626	40	0		IFABRL
O=C([O-])[C@H]1CCCN1C(=O)CC12C[C@@H]3C[C@H](C1)CC(CC(=O)N1CCC[C@H]1C(=O)[O-])(C3)C2	ZINC000256055301	556809541	/nfs/dbraw/zinc/80/95/41/556809541.db2.gz	BCSUFOPZBYZULJ-VABIAQQQSA-N	-2	0	446.544	2.504	40	0		IFABRL
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])cc2)c1C	ZINC000017098400	569174041	/nfs/dbraw/zinc/17/40/41/569174041.db2.gz	SNRYLPODDSFWEC-OQUILHJVSA-N	-2	0	433.486	2.778	40	0		IFABRL