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-])CC[C@H](NC(=O)c1ccc(-n2nc3ccc(=O)cc-3[nH]c2=O)cc1)C(=O)[O-]	ZINC000001625743	557277160	/nfs/dbraw/zinc/27/71/60/557277160.db2.gz	UIHGKBXEAKPIJJ-AWEZNQCLSA-N	-2	0	412.358	0.073	40	0		HCABRL
CN(Cc1cnc(N)nc1N)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001710602	557282306	/nfs/dbraw/zinc/28/23/06/557282306.db2.gz	NLKFMOJPRPYHDV-CYBMUJFWSA-N	-2	0	402.411	0.325	40	0		HCABRL
O=C([O-])CN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CC(=O)[O-])C4=O)cc2C1=O	ZINC000003212935	568862152	/nfs/dbraw/zinc/86/21/52/568862152.db2.gz	HTRFNLCSUCEDIL-UHFFFAOYSA-N	-2	0	424.321	0.840	40	0		HCABRL
CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccsc2)C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)[O-]	ZINC000003938715	557503374	/nfs/dbraw/zinc/50/33/74/557503374.db2.gz	BVCKFLJARNKCSS-YICPBQQJSA-N	-2	0	414.461	0.522	40	0		HCABRL
CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccsc2)C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000004214391	568822042	/nfs/dbraw/zinc/82/20/42/568822042.db2.gz	BVCKFLJARNKCSS-COENSKAGSA-N	-2	0	414.461	0.522	40	0	world	HCABRL
Nc1cc(C(=O)Nc2cc(C(=O)[O-])cc(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c1	ZINC000004235262	557530695	/nfs/dbraw/zinc/53/06/95/557530695.db2.gz	GSZPRCVBAJJSSI-UHFFFAOYSA-N	-3	0	416.389	0.713	40	0		HCABRL
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)[O-])cc2)nc(OC)n1	ZINC000004244705	569071130	/nfs/dbraw/zinc/07/11/30/569071130.db2.gz	XSJBDLAZVFZVTD-BQYQJAHWSA-N	-2	0	408.392	0.874	40	0		HCABRL
O=C([O-])CC(=O)[C@@H](C(=O)[O-])C(CCc1ccccc1)[C@H](C(=O)[O-])C(=O)CC(=O)[O-]	ZINC000005395427	557650821	/nfs/dbraw/zinc/65/08/21/557650821.db2.gz	YHTXSFHAAMOYRC-IRXDYDNUSA-N	-4	0	408.359	0.725	40	0		HCABRL
O=C([O-])CC(=O)[C@H](C(=O)[O-])C(CCc1ccccc1)[C@H](C(=O)[O-])C(=O)CC(=O)[O-]	ZINC000005395428	557650816	/nfs/dbraw/zinc/65/08/16/557650816.db2.gz	YHTXSFHAAMOYRC-PPOQKSSISA-N	-4	0	408.359	0.725	40	0		HCABRL
O=C([O-])CC(=O)[C@H](C(=O)[O-])C(CCc1ccccc1)[C@@H](C(=O)[O-])C(=O)CC(=O)[O-]	ZINC000005395430	557650789	/nfs/dbraw/zinc/65/07/89/557650789.db2.gz	YHTXSFHAAMOYRC-IAGOWNOFSA-N	-4	0	408.359	0.725	40	0		HCABRL
CO[C@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H](C[N-]C(=O)C(F)(F)F)O1	ZINC000005574441	557662734	/nfs/dbraw/zinc/66/27/34/557662734.db2.gz	CXUUYZFFPCIGFR-JQCXWYLXSA-N	-2	0	410.267	0.405	40	0		HCABRL
CO[C@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](C[N-]C(=O)C(F)(F)F)O1	ZINC000005574444	557662710	/nfs/dbraw/zinc/66/27/10/557662710.db2.gz	CXUUYZFFPCIGFR-KDXUFGMBSA-N	-2	0	410.267	0.405	40	0		HCABRL
CN(Cc1cnc(N)nc1N)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008627700	557797583	/nfs/dbraw/zinc/79/75/83/557797583.db2.gz	NLKFMOJPRPYHDV-ZDUSSCGKSA-N	-2	0	402.411	0.325	40	0		HCABRL
O=C([O-])CC[C@@H](NC(=O)c1ccc(-n2nc3ccc(=O)cc-3[nH]c2=O)cc1)C(=O)[O-]	ZINC000008653374	557798619	/nfs/dbraw/zinc/79/86/19/557798619.db2.gz	UIHGKBXEAKPIJJ-CQSZACIVSA-N	-2	0	412.358	0.073	40	0		HCABRL
CCOC(=O)c1ncn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]3OC(C)(C)O[C@H]32)c1N	ZINC000008740270	569061264	/nfs/dbraw/zinc/06/12/64/569061264.db2.gz	DLMNTWTVRCBURJ-LTGWCKQJSA-N	-2	0	407.316	0.169	40	0		HCABRL
CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccsc2)C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000009111944	569271990	/nfs/dbraw/zinc/27/19/90/569271990.db2.gz	BVCKFLJARNKCSS-HQQIEPHNSA-N	-2	0	414.461	0.522	40	0	world	HCABRL
CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccsc2)C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-]	ZINC000011726163	558272228	/nfs/dbraw/zinc/27/22/28/558272228.db2.gz	BVCKFLJARNKCSS-CIOAXZDRSA-N	-2	0	414.461	0.522	40	0		HCABRL
O=C([O-])CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000013029830	569407490	/nfs/dbraw/zinc/40/74/90/569407490.db2.gz	NAILKXSHTZOMDK-SECBINFHSA-N	-2	0	411.841	0.301	40	0		HCABRL
O=C([O-])CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000013029833	569407495	/nfs/dbraw/zinc/40/74/95/569407495.db2.gz	NAILKXSHTZOMDK-VIFPVBQESA-N	-2	0	411.841	0.301	40	0		HCABRL
Nc1ccc2cc(S(=O)(=O)CCOS(=O)(=O)[O-])ccc2c1S(=O)(=O)[O-]	ZINC000022010180	558457577	/nfs/dbraw/zinc/45/75/77/558457577.db2.gz	FSRFGSIFTOWRLP-UHFFFAOYSA-N	-2	0	411.435	0.262	40	0		HCABRL
CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccsc2)C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000034131319	558773022	/nfs/dbraw/zinc/77/30/22/558773022.db2.gz	BVCKFLJARNKCSS-VVUUFUAXSA-N	-2	0	414.461	0.522	40	0		HCABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(CC(=O)[O-])C(=O)C(C(N)=O)=C1C	ZINC000035183207	558788966	/nfs/dbraw/zinc/78/89/66/558788966.db2.gz	QCWLNUMBTLPJDP-MDWZMJQESA-N	-2	0	410.386	0.525	40	0		HCABRL
COc1ccc(C(=O)[C@](O)(C(=O)[O-])[C@@](O)(C(=O)[O-])C(=O)c2ccc(OC)cc2)cc1	ZINC000113390114	569391306	/nfs/dbraw/zinc/39/13/06/569391306.db2.gz	CCIUQRKCMXXTOI-PMACEKPBSA-N	-2	0	418.354	0.401	40	0		HCABRL
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)[O-])[C@]1(O)CC[C@@H]2C(=O)C(=O)[O-]	ZINC000118925843	560870245	/nfs/dbraw/zinc/87/02/45/560870245.db2.gz	QXULIUSDVKBGPW-LIGYFSDYSA-N	-2	0	410.463	0.954	40	0		HCABRL
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C(=O)[O-])[C@]1(O)CC[C@@H]2C(=O)C(=O)[O-]	ZINC000118925847	560870247	/nfs/dbraw/zinc/87/02/47/560870247.db2.gz	QXULIUSDVKBGPW-AYRNVRBOSA-N	-2	0	410.463	0.954	40	0		HCABRL
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C(=O)[O-])[C@]1(O)CC[C@@H]2C(=O)C(=O)[O-]	ZINC000118925851	560870242	/nfs/dbraw/zinc/87/02/42/560870242.db2.gz	QXULIUSDVKBGPW-GJTXAAFPSA-N	-2	0	410.463	0.954	40	0		HCABRL
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C(=O)[O-])[C@]1(O)CC[C@@H]2C(=O)C(=O)[O-]	ZINC000118925854	560870304	/nfs/dbraw/zinc/87/03/04/560870304.db2.gz	QXULIUSDVKBGPW-RPMGBNHUSA-N	-2	0	410.463	0.954	40	0		HCABRL
Nc1nc([O-])c(C(c2ccc(Br)cc2)C2C(=O)N=C(N)N=C2[O-])c(=O)[nH]1	ZINC000408922302	560654776	/nfs/dbraw/zinc/65/47/76/560654776.db2.gz	OIUYHOAZDURNBP-UHFFFAOYSA-N	-2	0	421.211	0.857	40	0		HCABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000575426442	569027135	/nfs/dbraw/zinc/02/71/35/569027135.db2.gz	TUXCNNUKSPEIQW-CYBMUJFWSA-N	-2	0	419.477	0.736	40	0		HCABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCCC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000575426443	569027175	/nfs/dbraw/zinc/02/71/75/569027175.db2.gz	TUXCNNUKSPEIQW-ZDUSSCGKSA-N	-2	0	419.477	0.736	40	0		HCABRL