smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000012136838	521971457	/nfs/dbraw/zinc/97/14/57/521971457.db2.gz	IXDQIIFXERHGCE-MFOYZWKCSA-N	-2	0	443.433	3.093	40	0		IGABRL
O=C([O-])CCCC(=O)NC1CCC(CC2CCC(NC(=O)CCCC(=O)[O-])CC2)CC1	ZINC000016137692	556585090	/nfs/dbraw/zinc/58/50/90/556585090.db2.gz	SUBQHBJKBLLGBQ-UHFFFAOYSA-N	-2	0	438.565	3.236	40	0		IGABRL
COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1	ZINC000000888074	557858077	/nfs/dbraw/zinc/85/80/77/557858077.db2.gz	PEMMUXWFJRKKOI-UHFFFAOYSA-N	-2	0	426.450	3.447	40	0		IGABRL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1Br	ZINC000034835103	569247854	/nfs/dbraw/zinc/24/78/54/569247854.db2.gz	DEPUBPBIXZFATI-WUXMJOGZSA-N	-2	0	449.213	3.008	40	0		IGABRL
O=S(=O)([N-]c1ncccn1)c1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1	ZINC000019418671	556755460	/nfs/dbraw/zinc/75/54/60/556755460.db2.gz	SHDPTVKWVDLADG-UHFFFAOYSA-N	-2	0	440.506	3.231	40	0		IGABRL
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1	ZINC000216242534	557141095	/nfs/dbraw/zinc/14/10/95/557141095.db2.gz	VPZJRBPEPZWCAK-UHFFFAOYSA-N	-2	0	435.552	3.405	40	0		IGABRL
O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)[O-])C2=O	ZINC000003100792	569440178	/nfs/dbraw/zinc/44/01/78/569440178.db2.gz	HTFJFRYOWWJSDH-UHFFFAOYSA-N	-2	0	430.372	3.136	40	0		IGABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(C(=O)[O-])cc3)C(=O)[O-])n[nH]2)c1	ZINC000408633343	556007525	/nfs/dbraw/zinc/00/75/25/556007525.db2.gz	MPBDGCCVFQVSMH-APSNUPSMSA-N	-2	0	427.438	3.405	40	0		IGABRL
CC(C)(CC(=O)[O-])c1cc(I)c([O-])c(I)c1	ZINC000085398517	557346092	/nfs/dbraw/zinc/34/60/92/557346092.db2.gz	JWSWOCMECQWTIC-UHFFFAOYSA-N	-2	0	446.022	3.354	40	0		IGABRL
CSc1ccc(C(=O)C=C([O-])c2cnc([N-]S(=O)(=O)c3ccccc3)nc2)cc1	ZINC000408534231	555750188	/nfs/dbraw/zinc/75/01/88/555750188.db2.gz	UIVACEQKKPQHDQ-UHFFFAOYSA-N	-2	0	427.507	3.455	40	0		IGABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)c1	ZINC000009187207	556250720	/nfs/dbraw/zinc/25/07/20/556250720.db2.gz	DRCSRGIVTNLOSF-ZDLGFXPLSA-N	-2	0	432.413	3.113	40	0		IGABRL
O=C([O-])COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O	ZINC000034861910	555541685	/nfs/dbraw/zinc/54/16/85/555541685.db2.gz	UIYUHWNGUPYCAU-NTUHNPAUSA-N	-2	0	449.213	3.008	40	0		IGABRL
COc1cc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408965029	556902205	/nfs/dbraw/zinc/90/22/05/556902205.db2.gz	FVYQQXRSPGHGRI-MFOYZWKCSA-N	-2	0	443.433	3.093	40	0		IGABRL
O=C([O-])c1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000004706531	556006919	/nfs/dbraw/zinc/00/69/19/556006919.db2.gz	USKLIJOJKWFTOA-UHFFFAOYSA-N	-2	0	428.495	3.390	40	0		IGABRL
Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)n2)cc1C	ZINC000096305749	569584316	/nfs/dbraw/zinc/58/43/16/569584316.db2.gz	FDTCWKFYQIPNFQ-UHFFFAOYSA-N	-2	0	445.566	3.917	40	0		IGABRL
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1C(=O)[O-]	ZINC000108946859	569253169	/nfs/dbraw/zinc/25/31/69/569253169.db2.gz	JAANXPXAUQNSPS-WOJGMQOQSA-N	-2	0	433.420	3.047	40	0		IGABRL
O=C([O-])Cn1c2ccccc2nc1SCCSc1nc2ccccc2n1CC(=O)[O-]	ZINC000016545225	556614712	/nfs/dbraw/zinc/61/47/12/556614712.db2.gz	OPZKDFWCCIQATH-UHFFFAOYSA-N	-2	0	442.522	3.440	40	0		IGABRL
Cc1cc(=O)n(-c2nc(Nc3ccc(C(=O)[O-])cc3)nc(-n3ccc4ccccc43)n2)[n-]1	ZINC000001084238	556750276	/nfs/dbraw/zinc/75/02/76/556750276.db2.gz	YQJAZAGFIWZFQR-UHFFFAOYSA-N	-2	0	427.424	3.370	40	0		IGABRL
O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)c([O-])c(Br)c2)C1=O	ZINC000409125860	557298520	/nfs/dbraw/zinc/29/85/20/557298520.db2.gz	DCZXHBWSEMZGJA-FPYGCLRLSA-N	-2	0	437.065	3.038	40	0		IGABRL
O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2[O-])C1=O	ZINC000210666053	569255876	/nfs/dbraw/zinc/25/58/76/569255876.db2.gz	YDGDCKPZCACFNU-KRXBUXKQSA-N	-2	0	437.065	3.038	40	0		IGABRL
O=C([O-])COc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1	ZINC000040186727	569249270	/nfs/dbraw/zinc/24/92/70/569249270.db2.gz	WZXUBOJRMLDWFS-DHDCSXOGSA-N	-2	0	445.225	3.419	40	0		IGABRL
O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2cccc3cccnc32)cc1	ZINC000013948174	556343694	/nfs/dbraw/zinc/34/36/94/556343694.db2.gz	SWQLABSUWZQPEL-UHFFFAOYSA-N	-2	0	446.535	3.293	40	0		IGABRL
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000108165430	569252555	/nfs/dbraw/zinc/25/25/55/569252555.db2.gz	DHQLFCMFCYUKSI-YBFXNURJSA-N	-2	0	447.447	3.356	40	0		IGABRL
CCCc1nc(SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])n[nH]1	ZINC000408632809	556004883	/nfs/dbraw/zinc/00/48/83/556004883.db2.gz	SYENQSVRCDOYEY-KPKJPENVSA-N	-2	0	442.291	3.201	40	0		IGABRL
O=C([O-])c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1	ZINC000008935139	556235367	/nfs/dbraw/zinc/23/53/67/556235367.db2.gz	HPRAWSACGHXZIU-UHFFFAOYSA-N	-2	0	431.356	3.103	40	0		IGABRL
O=C([O-])CN1C(=O)N/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C1=O	ZINC000408592383	555953643	/nfs/dbraw/zinc/95/36/43/555953643.db2.gz	MHVRFMNWQDGYPM-YBFXNURJSA-N	-2	0	446.415	3.094	40	0		IGABRL
Cc1ccc(C(c2c([O-])c3ccc[nH]c-3nc2=O)c2c([O-])c3cccnc3[nH]c2=O)cc1	ZINC000016292141	556598105	/nfs/dbraw/zinc/59/81/05/556598105.db2.gz	ROQSJRKSCCEBBG-UHFFFAOYSA-N	-2	0	426.432	3.059	40	0		IGABRL
COc1cc(C(=O)[O-])cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408635758	556013979	/nfs/dbraw/zinc/01/39/79/556013979.db2.gz	INHUQNGUSBLIBQ-UHFFFAOYSA-N	-2	0	428.178	3.275	40	0		IGABRL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000035394362	556094945	/nfs/dbraw/zinc/09/49/45/556094945.db2.gz	VUHIGOGZRXGDQI-AWNIVKPZSA-N	-2	0	448.815	3.297	40	0		IGABRL
CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])ccc1OCC(=O)[O-]	ZINC000135983449	556721628	/nfs/dbraw/zinc/72/16/28/556721628.db2.gz	JIEXLLWDFVHKJI-RDONXIGSSA-N	-2	0	433.511	3.380	40	0		IGABRL
COc1cccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c1OCc1cccc(C(=O)[O-])c1	ZINC000409145551	556976775	/nfs/dbraw/zinc/97/67/75/556976775.db2.gz	QTWWLLQXSQHTCD-CXUHLZMHSA-N	-2	0	443.433	3.093	40	0		IGABRL
O=C([O-])c1ccc(S(=O)(=O)c2cccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)cc1	ZINC000035167475	555946055	/nfs/dbraw/zinc/94/60/55/555946055.db2.gz	YLPVFGVAEFBNIF-UHFFFAOYSA-N	-3	0	442.401	3.406	40	0		IGABRL
CCc1nnc(S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])o1	ZINC000408631539	556003356	/nfs/dbraw/zinc/00/33/56/556003356.db2.gz	KDKLVLYXEUKPJH-IZZDOVSWSA-N	-2	0	429.248	3.076	40	0		IGABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)c1	ZINC000015224368	569225256	/nfs/dbraw/zinc/22/52/56/569225256.db2.gz	XSCGNRRJLSGRTN-GZTJUZNOSA-N	-3	0	446.371	3.009	40	0		IGABRL