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([N-]c1nnc(Cc2cccc(Cl)c2)s1)c1cc(F)c(F)c([O-])c1F	ZINC000182896178	822388108	/nfs/dbraw/zinc/38/81/08/822388108.db2.gz	CKFHYQGRTZALFP-UHFFFAOYSA-N	-2	3	399.781	4.158	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2F)cc(Cl)c1Cl	ZINC000058488412	823398668	/nfs/dbraw/zinc/39/86/68/823398668.db2.gz	CWMJYGXHKWCHQG-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2Cc2ccccc2)cc1C(=O)[O-]	ZINC000058519011	823402859	/nfs/dbraw/zinc/40/28/59/823402859.db2.gz	LQSWOMDXSMXPCF-UHFFFAOYSA-N	-2	3	395.480	4.393	20	0		GIADHL
Cc1ccc(S(=O)(=O)[N-]c2cccc(CSC(C)C)c2C)cc1C(=O)[O-]	ZINC000460822506	823522328	/nfs/dbraw/zinc/52/23/28/823522328.db2.gz	FLNPJDGGOKVQOW-UHFFFAOYSA-N	-2	3	393.530	4.444	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2F)cc(Cl)c1Cl	ZINC000058488569	823398951	/nfs/dbraw/zinc/39/89/51/823398951.db2.gz	RBHWLCHNPUPNCQ-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
CCc1nc(SCCCCSc2nc(CC)c(C)c(=O)[n-]2)[n-]c(=O)c1C	ZINC000569624271	822946256	/nfs/dbraw/zinc/94/62/56/822946256.db2.gz	XDFFCMAUVPAQBX-UHFFFAOYSA-N	-2	3	394.566	4.084	20	0		GIADHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)cc1C(=O)[O-]	ZINC000060706652	823553361	/nfs/dbraw/zinc/55/33/61/823553361.db2.gz	UKJZPIBPHIMSFF-UHFFFAOYSA-N	-2	3	387.429	4.117	20	0		GIADHL
CCCCCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)cc1	ZINC000063180342	823654525	/nfs/dbraw/zinc/65/45/25/823654525.db2.gz	ZRUPGBWBHMVPNF-UHFFFAOYSA-N	-2	3	397.880	4.408	20	0		GIADHL
Cc1nc(-c2cccc([N-]S(=O)(=O)c3cccc(Cl)c3[O-])c2)oc1C	ZINC000436479108	452921102	/nfs/dbraw/zinc/92/11/02/452921102.db2.gz	TZRXEBFNCXGCKK-UHFFFAOYSA-N	-2	3	378.837	4.118	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2F)cc(Cl)c1Cl	ZINC000058488536	823399050	/nfs/dbraw/zinc/39/90/50/823399050.db2.gz	JJRSOTKIMVLHNC-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
CCCCCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1	ZINC000063150108	823653122	/nfs/dbraw/zinc/65/31/22/823653122.db2.gz	MHGUMEVONJDGGU-UHFFFAOYSA-N	-2	3	377.462	4.063	20	0		GIADHL
O=S(=O)([N-]c1ccc(OC(F)F)c(Cl)c1)c1cccc(Cl)c1[O-]	ZINC000563797230	452921198	/nfs/dbraw/zinc/92/11/98/452921198.db2.gz	LBPCAQCCXWYYKJ-UHFFFAOYSA-N	-2	3	384.187	4.101	20	0		GIADHL
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccccc3)cc2F)cc1	ZINC000031721616	820851432	/nfs/dbraw/zinc/85/14/32/820851432.db2.gz	ONTGBOFYPRGGMT-UHFFFAOYSA-N	-2	3	399.443	4.311	20	0		GIADHL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)cc2F)c(Cl)c1	ZINC000410421147	823492293	/nfs/dbraw/zinc/49/22/93/823492293.db2.gz	UJIFWIPPFQVTBD-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
O=C(Nc1ccc([O-])c(Cl)c1)C1(C(=O)Nc2ccc([O-])c(Cl)c2)CCC1	ZINC000182880398	822385106	/nfs/dbraw/zinc/38/51/06/822385106.db2.gz	SNVWVNXQVGHWTK-UHFFFAOYSA-N	-2	3	395.242	4.152	20	0		GIADHL
COc1cc(C)c([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2C)c(C)c1C	ZINC000569164239	822886782	/nfs/dbraw/zinc/88/67/82/822886782.db2.gz	CEGJKOVRXHVDMU-UHFFFAOYSA-N	-2	3	397.880	4.081	20	0		GIADHL
Cc1cc(F)c(Br)cc1[N-]S(=O)(=O)c1cccc(Cl)c1[O-]	ZINC000436479530	452921474	/nfs/dbraw/zinc/92/14/74/452921474.db2.gz	WFLMYIUCCYBMSV-UHFFFAOYSA-N	-2	3	394.649	4.056	20	0		GIADHL
Cc1cc(C)cc(-c2nnc([N-]C(=O)c3cc(F)c(F)c([O-])c3F)s2)c1	ZINC000186405040	822888967	/nfs/dbraw/zinc/88/89/67/822888967.db2.gz	JDIFEOXOZBCSIS-UHFFFAOYSA-N	-2	3	379.363	4.197	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(OC3CCCC3)cc2)ccc1Cl	ZINC000028260411	820321183	/nfs/dbraw/zinc/32/11/83/820321183.db2.gz	YIXINJHUBMNNFD-UHFFFAOYSA-N	-2	3	395.864	4.160	20	0		GIADHL
O=C([N-]c1nnc(-c2cccc(Cl)c2)s1)c1cc(F)c(F)c([O-])c1F	ZINC000185793181	822821697	/nfs/dbraw/zinc/82/16/97/822821697.db2.gz	ZXHXZQAROZUCCB-UHFFFAOYSA-N	-2	3	385.754	4.234	20	0		GIADHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1	ZINC000570384236	823031975	/nfs/dbraw/zinc/03/19/75/823031975.db2.gz	YDYFJHFOYDRBIU-UHFFFAOYSA-N	-2	3	380.636	4.146	20	0		GIADHL
Cc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2[O-])cc1NC(=O)C(C)(C)C	ZINC000451006454	452921925	/nfs/dbraw/zinc/92/19/25/452921925.db2.gz	AHGMHWURTJONGF-UHFFFAOYSA-N	-2	3	396.896	4.139	20	0		GIADHL
Cc1cc(F)cc2c(=O)c(C(=O)Nc3cc(Cl)c([O-])c(Cl)c3)c[n-]c12	ZINC000183360830	822463614	/nfs/dbraw/zinc/46/36/14/822463614.db2.gz	VLZRMOXWGOKAFX-UHFFFAOYSA-N	-2	3	381.190	4.240	20	0		GIADHL
CC(C)CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)cc1	ZINC000063180332	823654473	/nfs/dbraw/zinc/65/44/73/823654473.db2.gz	LKSJNKDQUDQCJU-UHFFFAOYSA-N	-2	3	397.880	4.264	20	0		GIADHL
Cc1nc(-c2ccc([N-]S(=O)(=O)c3cccc(Cl)c3[O-])cc2)cs1	ZINC000555529917	452922716	/nfs/dbraw/zinc/92/27/16/452922716.db2.gz	ISEFYJGDAALAEV-UHFFFAOYSA-N	-2	3	380.878	4.278	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c(Cl)cc1F	ZINC000063876921	823704544	/nfs/dbraw/zinc/70/45/44/823704544.db2.gz	UZVMNYWYWKWWAJ-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(C)cc2C)cc1C(F)(F)F	ZINC000071975415	222201486	/nfs/dbraw/zinc/20/14/86/222201486.db2.gz	IDLXLRPDVRPNKA-UHFFFAOYSA-N	-2	3	387.379	4.130	20	0		GIADHL
CCc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccc(NC(=O)[O-])c(C)c3)c2)n1	ZINC000827557993	605624853	/nfs/dbraw/zinc/62/48/53/605624853.db2.gz	YKOPVSIOHZYWJR-UHFFFAOYSA-N	-2	3	392.415	4.062	20	0		GIADHL
O=C(CCCC(=O)Nc1ccc([O-])c(Cl)c1)Nc1ccc([O-])c(Cl)c1	ZINC000182876528	822384155	/nfs/dbraw/zinc/38/41/55/822384155.db2.gz	JVGUYLWSPWVVJR-UHFFFAOYSA-N	-2	3	383.231	4.152	20	0		GIADHL
CC(C)(c1nnc([N-]C(=O)c2cc(F)c(F)c([O-])c2F)s1)c1ccccc1	ZINC000186163944	822857221	/nfs/dbraw/zinc/85/72/21/822857221.db2.gz	PODQXFNIFCRDHX-UHFFFAOYSA-N	-2	3	393.390	4.239	20	0		GIADHL
O=C([N-]c1nnc(Cc2ccc(Cl)cc2)s1)c1cc(F)c(F)c([O-])c1F	ZINC000187352260	823047964	/nfs/dbraw/zinc/04/79/64/823047964.db2.gz	VWRAXJYRRNKZOE-UHFFFAOYSA-N	-2	3	399.781	4.158	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)c(Cl)cc1F	ZINC000063877001	823704606	/nfs/dbraw/zinc/70/46/06/823704606.db2.gz	RHYINIWVGHRPTN-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
CC(C)(c1nnc([N-]C(=O)c2c(F)ccc([O-])c2F)s1)c1ccccc1	ZINC000575787180	823995924	/nfs/dbraw/zinc/99/59/24/823995924.db2.gz	FCMVRTWENADDIG-UHFFFAOYSA-N	-2	3	375.400	4.100	20	0		GIADHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(C)(F)F)c2)c(C)c1CC(=O)[O-]	ZINC000188554333	823261161	/nfs/dbraw/zinc/26/11/61/823261161.db2.gz	GGMKKAQXKLIJBV-UHFFFAOYSA-N	-2	3	397.443	4.151	20	0		GIADHL
N#Cc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1[O-]	ZINC000188965175	823335135	/nfs/dbraw/zinc/33/51/35/823335135.db2.gz	XADLQRLWLLWVHC-UHFFFAOYSA-N	-2	3	387.420	4.498	20	0		GIADHL
CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cc([O-])cc(F)c2)C1	ZINC000184750019	822685807	/nfs/dbraw/zinc/68/58/07/822685807.db2.gz	TYGCHBSRHCCATD-AUWJEWJLSA-N	-2	3	378.403	4.154	20	0		GIADHL
COc1ccccc1-c1n[n-]c(=NC(=O)c2cc(C(C)C)c([O-])cc2C)s1	ZINC000456069016	822774058	/nfs/dbraw/zinc/77/40/58/822774058.db2.gz	XOCSPMUQVYLWIL-UHFFFAOYSA-N	-2	3	383.473	4.025	20	0		GIADHL
O=S(=O)([N-]c1ccccc1CCC(F)(F)F)c1cccc(Cl)c1[O-]	ZINC000436480146	569966567	/nfs/dbraw/zinc/96/65/67/569966567.db2.gz	ZBICAMGFNGBDGM-UHFFFAOYSA-N	-2	3	379.787	4.341	20	0		GIADHL
CCc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccc(C)c(NC(=O)[O-])c3)c2)n1	ZINC000827556265	603348694	/nfs/dbraw/zinc/34/86/94/603348694.db2.gz	GMMYATXNHBVPTC-UHFFFAOYSA-N	-2	3	392.415	4.062	20	0		GIADHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)cc1C(=O)[O-]	ZINC000013348617	818210110	/nfs/dbraw/zinc/21/01/10/818210110.db2.gz	NRQBDQUKBJDWNX-UHFFFAOYSA-N	-2	3	397.452	4.073	20	0		GIADHL
O=C([O-])c1ccc2nc(SCc3nc4c5ccccc5oc4c(=O)[n-]3)oc2c1	ZINC000740212092	600277214	/nfs/dbraw/zinc/27/72/14/600277214.db2.gz	ARMSDWOQNVDVMO-UHFFFAOYSA-N	-2	3	393.380	4.213	20	0		GIADHL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(OC3CCCC3)c(Cl)c2)cc1	ZINC000409870578	823331357	/nfs/dbraw/zinc/33/13/57/823331357.db2.gz	OTCDKCOXYGSOMP-UHFFFAOYSA-N	-2	3	395.864	4.160	20	0		GIADHL
O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1ccc(OC(F)F)c(Cl)c1	ZINC000182495094	822266591	/nfs/dbraw/zinc/26/65/91/822266591.db2.gz	JNYBYZUGJDYZCZ-UHFFFAOYSA-N	-2	3	384.187	4.101	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2Cl)c(Cl)cc1Cl	ZINC000013340829	818210254	/nfs/dbraw/zinc/21/02/54/818210254.db2.gz	PIFJDNMVZWEZFV-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(C)C)c(C)c1CC(=O)[O-]	ZINC000181198341	821692044	/nfs/dbraw/zinc/69/20/44/821692044.db2.gz	PCUPMCLJIHEGQZ-UHFFFAOYSA-N	-2	3	375.490	4.163	20	0		GIADHL
Cc1cc(Br)c([O-])c([N-]S(=O)(=O)/C=C/c2ccc(F)cc2)c1	ZINC000182427761	822239565	/nfs/dbraw/zinc/23/95/65/822239565.db2.gz	PFALJCTXTDWRMP-VOTSOKGWSA-N	-2	3	386.242	4.015	20	0		GIADHL
O=S(=O)([N-]c1ccc(Oc2ccncc2)cc1)c1cccc(Cl)c1[O-]	ZINC000555530317	452922562	/nfs/dbraw/zinc/92/25/62/452922562.db2.gz	HSCACOKQUHFHIG-UHFFFAOYSA-N	-2	3	376.821	4.034	20	0		GIADHL
O=C([N-]c1nnc(Cc2ccc(Cl)cc2)s1)c1c(F)ccc([O-])c1F	ZINC000573365878	823485140	/nfs/dbraw/zinc/48/51/40/823485140.db2.gz	CGGSVVMIGSLJGI-UHFFFAOYSA-N	-2	3	381.791	4.018	20	0		GIADHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)c(Cl)cc1Cl	ZINC000013340178	818210235	/nfs/dbraw/zinc/21/02/35/818210235.db2.gz	HCAUYQLDJTWXAV-UHFFFAOYSA-N	-2	3	380.636	4.146	20	0		GIADHL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)cc2F)cc1Cl	ZINC000410422360	823492807	/nfs/dbraw/zinc/49/28/07/823492807.db2.gz	YBXHFXFJNQQLFS-UHFFFAOYSA-N	-2	3	398.626	4.285	20	0		GIADHL
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)[N-]c1cccc(CC(=O)[O-])c1	ZINC000462098478	823827405	/nfs/dbraw/zinc/82/74/05/823827405.db2.gz	CRJMCOSYVHIHAO-UHFFFAOYSA-N	-2	3	375.490	4.029	20	0		GIADHL
Cc1ccc(NC(=O)C(C)(C)C)cc1[N-]S(=O)(=O)c1cccc(Cl)c1[O-]	ZINC000451012698	452921023	/nfs/dbraw/zinc/92/10/23/452921023.db2.gz	XGNLXKYLHLVDDK-UHFFFAOYSA-N	-2	3	396.896	4.139	20	0		GIADHL
Cc1sc2[n-]c([C@@H](C)OC(=O)c3cccc(NC(=O)[O-])c3)nc(=O)c2c1C	ZINC000738997146	599998314	/nfs/dbraw/zinc/99/83/14/599998314.db2.gz	UYFRDXVXAAXJJN-SECBINFHSA-N	-2	3	387.417	4.022	20	0		GIADHL
O=S(=O)([N-]c1cc(Cl)c([O-])c(Cl)c1)c1ccc(OCC(F)F)cc1	ZINC000184537764	822653375	/nfs/dbraw/zinc/65/33/75/822653375.db2.gz	OUZAKSBKKGWPKV-UHFFFAOYSA-N	-2	3	398.214	4.144	20	0		GIADHL
O=c1[n-]c(-c2cccc([O-])c2Br)nc2sc3c(c21)CCCC3	ZINC000414189042	823925009	/nfs/dbraw/zinc/92/50/09/823925009.db2.gz	QXPMPBOFQCTXIB-UHFFFAOYSA-N	-2	3	377.263	4.411	20	0		GIADHL
Cc1c(CSC(C)C)cccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000460825127	823523241	/nfs/dbraw/zinc/52/32/41/823523241.db2.gz	VHDUJIINIWBVDY-UHFFFAOYSA-N	-2	3	379.503	4.136	20	0		GIADHL
O=C([N-]NC(=O)c1cc(Cl)ccc1[O-])c1sc2cc(F)ccc2c1Cl	ZINC000031657571	820840090	/nfs/dbraw/zinc/84/00/90/820840090.db2.gz	SICZFDYVVGJXSA-UHFFFAOYSA-N	-2	3	399.230	4.128	20	0		GIADHL
O=C([N-]c1nnc(-c2ccc(Cl)cc2)s1)c1cc(F)c(F)c([O-])c1F	ZINC000183300880	822455556	/nfs/dbraw/zinc/45/55/56/822455556.db2.gz	DDCWBRZELQWYFW-UHFFFAOYSA-N	-2	3	385.754	4.234	20	0		GIADHL
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c(Cl)c1	ZINC000013340658	818209994	/nfs/dbraw/zinc/20/99/94/818209994.db2.gz	WXTPINBXVNTBBS-UHFFFAOYSA-N	-2	3	394.663	4.454	20	0		GIADHL
CC(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(C(C)C)c1	ZINC000032600915	820975954	/nfs/dbraw/zinc/97/59/54/820975954.db2.gz	XKURGRARLQXAGZ-UHFFFAOYSA-N	-2	3	391.489	4.198	20	0		GIADHL
CCOc1cc(/C=C/C(=O)c2ccc(C(=O)[O-])s2)cc(Br)c1[O-]	ZINC000052508490	822802100	/nfs/dbraw/zinc/80/21/00/822802100.db2.gz	IXPINRXAYWOIQJ-ONEGZZNKSA-N	-2	3	397.246	4.209	20	0		GIADHL
Cc1sc2[n-]c([C@H](C)OC(=O)c3cccc(NC(=O)[O-])c3)nc(=O)c2c1C	ZINC000738997149	599998404	/nfs/dbraw/zinc/99/84/04/599998404.db2.gz	UYFRDXVXAAXJJN-VIFPVBQESA-N	-2	3	387.417	4.022	20	0		GIADHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(OCC(C)C)c(Cl)c2)cc1C(=O)[O-]	ZINC000030532193	820633983	/nfs/dbraw/zinc/63/39/83/820633983.db2.gz	AHMWNDXAKOSJQZ-UHFFFAOYSA-N	-2	3	397.880	4.182	20	0		GIADHL
O=C([N-]c1nnc(-c2ccccc2Cl)s1)c1cc(F)c(F)c([O-])c1F	ZINC000185433652	822783255	/nfs/dbraw/zinc/78/32/55/822783255.db2.gz	SJJKGBLMQPVKFV-UHFFFAOYSA-N	-2	3	385.754	4.234	20	0		GIADHL