smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)sc1C(=O)[O-]	ZINC000237792261	713597098	/nfs/dbraw/zinc/59/70/98/713597098.db2.gz	NNXSJUBRSKZTTD-BDAKNGLRSA-N	-2	3	371.402	3.154	10	0		FGAEHL
Cc1nc(C=Cc2csc(-c3cccs3)n2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193403429	497371188	/nfs/dbraw/zinc/37/11/88/497371188.db2.gz	XDRJODKPNCLMPJ-GQCTYLIASA-N	-2	3	373.459	3.451	10	0		FGAEHL
Cc1nc(C=Cc2ccccc2Br)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193404761	497372510	/nfs/dbraw/zinc/37/25/10/497372510.db2.gz	BDDOGQAGOHKEJB-SOFGYWHQSA-N	-2	3	363.211	3.028	10	0		FGAEHL
CCCOc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC	ZINC000096193573	209131195	/nfs/dbraw/zinc/13/11/95/209131195.db2.gz	QLTOAFBTLICRCK-UHFFFAOYSA-N	-2	3	372.425	3.138	10	0		FGAEHL
Cc1nc(C=Cc2ccc(OCC3CC3)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503230	496943649	/nfs/dbraw/zinc/94/36/49/496943649.db2.gz	JJUSDBOPDZUCBF-UXBLZVDNSA-N	-2	3	354.406	3.055	10	0		FGAEHL
Cc1nc(C=Cc2ccc(OC(F)F)c(F)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503378	496943070	/nfs/dbraw/zinc/94/30/70/496943070.db2.gz	QVBJZLMPZSNOTI-ZZXKWVIFSA-N	-2	3	368.311	3.006	10	0		FGAEHL
CCc1c(C)nc([N-]c2c(F)c(F)cc(F)c2F)nc1OCC(=O)[O-]	ZINC000073702203	208190695	/nfs/dbraw/zinc/19/06/95/208190695.db2.gz	NTMRAXXOENPITD-UHFFFAOYSA-N	-2	3	359.279	3.111	10	0		FGAEHL
COc1cc(CNc2nc(C)c(C(=O)[O-])s2)cc(Br)c1[O-]	ZINC000008019147	207216159	/nfs/dbraw/zinc/21/61/59/207216159.db2.gz	GFAHLRAIAUQGCB-UHFFFAOYSA-N	-2	3	373.228	3.239	10	0		FGAEHL
Cc1nc(C=Cc2cccc(Br)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193403542	497371405	/nfs/dbraw/zinc/37/14/05/497371405.db2.gz	VSYRHDRXRLGREW-FNORWQNLSA-N	-2	3	363.211	3.028	10	0		FGAEHL
O=C([O-])c1cccc(F)c1[N-]S(=O)(=O)c1ccccc1Br	ZINC000129473133	495250550	/nfs/dbraw/zinc/25/05/50/495250550.db2.gz	UCZSUFLFVMRDRP-UHFFFAOYSA-N	-2	3	374.187	3.087	10	0		FGAEHL
Cc1nc(C=Cc2cccc(C(F)(F)F)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193404713	497372584	/nfs/dbraw/zinc/37/25/84/497372584.db2.gz	GNVLYQJNTLUIQA-FNORWQNLSA-N	-2	3	352.312	3.285	10	0		FGAEHL
Cc1nc(C=Cc2ccc(F)c(C(F)(F)F)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503321	496942856	/nfs/dbraw/zinc/94/28/56/496942856.db2.gz	GNHBZWFGQRYQRS-ZZXKWVIFSA-N	-2	3	370.302	3.424	10	0		FGAEHL
Cc1nc(C=Cc2ccc(Br)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000470248517	502716841	/nfs/dbraw/zinc/71/68/41/502716841.db2.gz	ZEOYJGRWLDEBJL-YWEYNIOJSA-N	-2	3	363.211	3.441	10	0		FGAEHL
O=C([N-]N=Cc1cc(Cl)cc(Cl)c1[O-])c1ccccc1[N+](=O)[O-]	ZINC000254840377	497351304	/nfs/dbraw/zinc/35/13/04/497351304.db2.gz	AOHRPTVZGQDJDQ-UHFFFAOYSA-N	-2	3	354.149	3.371	10	0		FGAEHL
Cc1nc(C=Cc2sccc2Br)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503471	496943003	/nfs/dbraw/zinc/94/30/03/496943003.db2.gz	DXJZZHRCRRWVMX-ONEGZZNKSA-N	-2	3	369.240	3.090	10	0		FGAEHL
CCCCOc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000193404512	497372452	/nfs/dbraw/zinc/37/24/52/497372452.db2.gz	QNWWKPBUXQSFDA-YRNVUSSQSA-N	-2	3	356.422	3.445	10	0		FGAEHL
Cc1nc(C=Cc2ccc(OC(F)F)c(F)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000443455252	500727222	/nfs/dbraw/zinc/72/72/22/500727222.db2.gz	QVBJZLMPZSNOTI-UTCJRWHESA-N	-2	3	368.311	3.419	10	0		FGAEHL
Cc1nc(C=Cc2cccc(OC(F)(F)F)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503408	496943017	/nfs/dbraw/zinc/94/30/17/496943017.db2.gz	SRPPDADWXLZKMJ-FNORWQNLSA-N	-2	3	368.311	3.165	10	0		FGAEHL
Cc1cc(S(=O)(=O)[N-][C@H]2CCC[C@H](C(F)(F)F)C2)sc1C(=O)[O-]	ZINC000237792433	713597156	/nfs/dbraw/zinc/59/71/56/713597156.db2.gz	NNXSJUBRSKZTTD-IUCAKERBSA-N	-2	3	371.402	3.154	10	0		FGAEHL
O=C([O-])c1cccc(F)c1[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000129471086	495250286	/nfs/dbraw/zinc/25/02/86/495250286.db2.gz	MRAJNCOHIDTWOE-UHFFFAOYSA-N	-2	3	374.187	3.087	10	0		FGAEHL
O=C([O-])c1cccc(Nc2ccc3c([O-])cc(S(=O)(=O)[O-])cc3c2)c1	ZINC000148125812	495580393	/nfs/dbraw/zinc/58/03/93/495580393.db2.gz	XZZXSKLLOHOYFK-UHFFFAOYSA-N	-3	3	359.359	3.234	10	0		FGAEHL
Cc1ccc(-c2nc(C=Cc3nc(C)c(CCC(=O)[O-])c(=O)[n-]3)co2)cc1	ZINC000195503363	496943258	/nfs/dbraw/zinc/94/32/58/496943258.db2.gz	PTZSVSPCYMHIOS-VQHVLOKHSA-N	-2	3	365.389	3.229	10	0		FGAEHL
Cc1nc(C=Cc2cc(Br)cs2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193404058	497371766	/nfs/dbraw/zinc/37/17/66/497371766.db2.gz	QOOUIVROESAJNQ-DUXPYHPUSA-N	-2	3	369.240	3.090	10	0		FGAEHL
Cc1nc(C=Cc2ncc(-c3ccccc3)s2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503383	496943452	/nfs/dbraw/zinc/94/34/52/496943452.db2.gz	FSLWGXCHQVUWNG-CMDGGOBGSA-N	-2	3	367.430	3.389	10	0		FGAEHL
Cc1nc(C=Cc2cccc(OC(F)F)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000443443276	500725578	/nfs/dbraw/zinc/72/55/78/500725578.db2.gz	FDEBUUUATCXJLO-ALCCZGGFSA-N	-2	3	350.321	3.280	10	0		FGAEHL
O=C([O-])c1cc(S(=O)(=O)[N-][C@H]2CCCc3ccccc32)c(F)cc1F	ZINC000184855620	712677445	/nfs/dbraw/zinc/67/74/45/712677445.db2.gz	GACAGDGOGXBWPW-HNNXBMFYSA-N	-2	3	367.373	3.019	10	0		FGAEHL
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccccc1Br	ZINC000037370732	205025731	/nfs/dbraw/zinc/02/57/31/205025731.db2.gz	PAJNLWOKQSTMKD-UHFFFAOYSA-N	-2	3	362.226	3.010	10	0		FGAEHL
COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1-c1ccc(C(=O)[O-])o1	ZINC000226353372	206120970	/nfs/dbraw/zinc/12/09/70/206120970.db2.gz	DFSHUXJDXCQFKB-UHFFFAOYSA-N	-2	3	373.386	3.454	10	0		FGAEHL
O=C1[N-]C(=S)SC1=Cc1ccc([O-])c(I)c1	ZINC000020435656	206331776	/nfs/dbraw/zinc/33/17/76/206331776.db2.gz	AFKGVSFCZZSXIN-YWEYNIOJSA-N	-2	3	363.201	3.326	10	0		FGAEHL
Cc1nc(C=Cc2ccc(OCC(C)C)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503461	496943341	/nfs/dbraw/zinc/94/33/41/496943341.db2.gz	YBIVZBJFNBTSHI-UXBLZVDNSA-N	-2	3	356.422	3.301	10	0		FGAEHL
Cc1nc(C=Cc2ccc(C(F)(F)F)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193404412	497371391	/nfs/dbraw/zinc/37/13/91/497371391.db2.gz	ASENARAQOUGBHK-XBXARRHUSA-N	-2	3	352.312	3.285	10	0		FGAEHL
Cc1cc(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)sc1C(=O)[O-]	ZINC000237790910	713597281	/nfs/dbraw/zinc/59/72/81/713597281.db2.gz	NNXSJUBRSKZTTD-RKDXNWHRSA-N	-2	3	371.402	3.154	10	0		FGAEHL
O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]Cc2cccc3ccccc32)c1	ZINC000008029754	204314703	/nfs/dbraw/zinc/31/47/03/204314703.db2.gz	ZSQMJHSXPVOZFA-UHFFFAOYSA-N	-2	3	359.378	3.156	10	0		FGAEHL
COc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)c2ccccc12	ZINC000195503737	496943030	/nfs/dbraw/zinc/94/30/30/496943030.db2.gz	JJSFEKSGBPBLHH-DHZHZOJOSA-N	-2	3	364.401	3.428	10	0		FGAEHL
O=C([O-])c1ccccc1N=Cc1cc(I)ccc1[O-]	ZINC000254487432	497349308	/nfs/dbraw/zinc/34/93/08/497349308.db2.gz	JPXUDWRFRZGUON-UHFFFAOYSA-N	-2	3	367.142	3.446	10	0		FGAEHL
Cc1nc(C=Cc2c[nH]c(-c3ccccc3)n2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000470239899	502714265	/nfs/dbraw/zinc/71/42/65/502714265.db2.gz	YBAWDILIHWLBFV-CLFYSBASSA-N	-2	3	350.378	3.068	10	0		FGAEHL
Cc1nc(C=Cc2ccc(Br)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193404679	497372353	/nfs/dbraw/zinc/37/23/53/497372353.db2.gz	ZEOYJGRWLDEBJL-XBXARRHUSA-N	-2	3	363.211	3.028	10	0		FGAEHL
Cc1nc(C=Cc2ccc(OC(F)F)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000470243378	502714253	/nfs/dbraw/zinc/71/42/53/502714253.db2.gz	YVAJCQYXAKKLDP-YWEYNIOJSA-N	-2	3	350.321	3.280	10	0		FGAEHL
Cc1nc(C=Cc2cnc(-c3cccs3)s2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503512	496942842	/nfs/dbraw/zinc/94/28/42/496942842.db2.gz	RJNTVBZNFKRSNU-GQCTYLIASA-N	-2	3	373.459	3.451	10	0		FGAEHL
COc1ccc2cc(C=Cc3nc(C)c(CCC(=O)[O-])c(=O)[n-]3)ccc2c1	ZINC000193404810	497372410	/nfs/dbraw/zinc/37/24/10/497372410.db2.gz	PUVIDKOSMUBDOE-RUDMXATFSA-N	-2	3	364.401	3.428	10	0		FGAEHL
COc1cccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)c1OC(C)C	ZINC000096193430	209131937	/nfs/dbraw/zinc/13/19/37/209131937.db2.gz	HRTXSDLVRABRCS-UHFFFAOYSA-N	-2	3	372.425	3.137	10	0		FGAEHL
O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-]	ZINC000013515215	494288358	/nfs/dbraw/zinc/28/83/58/494288358.db2.gz	UQVFFWAGEQWWMP-UHFFFAOYSA-N	-4	3	370.278	3.358	10	0	in-vitro	FGAEHL
CC(C)c1cc(OCC(=O)[O-])nc([N-]c2c(F)c(F)cc(F)c2F)n1	ZINC000073702170	208189581	/nfs/dbraw/zinc/18/95/81/208189581.db2.gz	KOFGCUAYTXKMIE-UHFFFAOYSA-N	-2	3	359.279	3.363	10	0		FGAEHL
C/C(=C\Cc1c([O-])cc([O-])c2c(=O)c(-c3ccc(O)cc3)coc12)CO	ZINC000015251791	494344156	/nfs/dbraw/zinc/34/41/56/494344156.db2.gz	MEADLGUPYQNUNF-BIIKFXOESA-N	-2	3	354.358	3.058	10	0	endogenous,in-man	FGAEHL
Cc1nc(C=Cc2csc(-c3ccsc3)n2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193404133	497371348	/nfs/dbraw/zinc/37/13/48/497371348.db2.gz	JRDYFLANQHMYMM-DUXPYHPUSA-N	-2	3	373.459	3.451	10	0		FGAEHL
Cc1nc(C=Cc2ccc(OCC3CC3)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000443440657	500724791	/nfs/dbraw/zinc/72/47/91/500724791.db2.gz	JJUSDBOPDZUCBF-POHAHGRESA-N	-2	3	354.406	3.467	10	0		FGAEHL
Cc1nc(C=Cc2ccc3c(c2)CC(C)(C)O3)[n-]c(=O)c1CCC(=O)[O-]	ZINC000443453753	500726357	/nfs/dbraw/zinc/72/63/57/500726357.db2.gz	KYUFDRNXXUBFTL-YVMONPNESA-N	-2	3	354.406	3.392	10	0		FGAEHL
Cc1nc(C=Cc2cccc(-c3cccnc3)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503372	496943791	/nfs/dbraw/zinc/94/37/91/496943791.db2.gz	VLXYYPPTHATYHG-VQHVLOKHSA-N	-2	3	361.401	3.328	10	0		FGAEHL
O=C([O-])c1cccc(F)c1[N-]S(=O)(=O)c1cccc(Br)c1	ZINC000129473373	495250599	/nfs/dbraw/zinc/25/05/99/495250599.db2.gz	HYTJRRPTMJIFQR-UHFFFAOYSA-N	-2	3	374.187	3.087	10	0		FGAEHL
Cc1nc(C=Cc2ccc(Br)s2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503607	496943845	/nfs/dbraw/zinc/94/38/45/496943845.db2.gz	XKDRMEDPFLFAOB-ZZXKWVIFSA-N	-2	3	369.240	3.090	10	0		FGAEHL
Cc1nc(C=Cc2cnc(-c3ccccc3)s2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000193403253	497371592	/nfs/dbraw/zinc/37/15/92/497371592.db2.gz	QTDXYUJOLVPWKW-VQHVLOKHSA-N	-2	3	367.430	3.389	10	0		FGAEHL
CC(C)CCC[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1Cl	ZINC000037984388	211334581	/nfs/dbraw/zinc/33/45/81/211334581.db2.gz	UTQOBIHKSRLVCX-UHFFFAOYSA-N	-2	3	354.255	3.406	10	0		FGAEHL
Cc1nc(C=Cc2cc(F)cc(C(F)(F)F)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503274	496943152	/nfs/dbraw/zinc/94/31/52/496943152.db2.gz	BUJVJMCUFMCJMB-DUXPYHPUSA-N	-2	3	370.302	3.424	10	0		FGAEHL
CC1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000033253429	494055015	/nfs/dbraw/zinc/05/50/15/494055015.db2.gz	QNDHZBPUOTVDSQ-UHFFFAOYSA-N	-2	3	374.462	3.422	10	0		FGAEHL
Cc1nc(C=Cc2ccccc2Br)[n-]c(=O)c1CCC(=O)[O-]	ZINC000470245204	502715605	/nfs/dbraw/zinc/71/56/05/502715605.db2.gz	BDDOGQAGOHKEJB-VURMDHGXSA-N	-2	3	363.211	3.441	10	0		FGAEHL
Cc1nc(C=Cc2cc(C(F)(F)F)ccc2F)[n-]c(=O)c1CCC(=O)[O-]	ZINC000195503463	496942895	/nfs/dbraw/zinc/94/28/95/496942895.db2.gz	DERLIAAAXSTQEC-QHHAFSJGSA-N	-2	3	370.302	3.424	10	0		FGAEHL
Cc1cc(S(=O)(=O)[N-][C@@H]2CCC[C@H](C(F)(F)F)C2)sc1C(=O)[O-]	ZINC000237791143	713597046	/nfs/dbraw/zinc/59/70/46/713597046.db2.gz	NNXSJUBRSKZTTD-DTWKUNHWSA-N	-2	3	371.402	3.154	10	0		FGAEHL
CCCC[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1Br	ZINC000050887805	221033750	/nfs/dbraw/zinc/03/37/50/221033750.db2.gz	LRQKYVPLUDNECX-SSDOTTSWSA-N	-2	3	370.290	3.066	10	0		FGAEHL
COc1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(C(=O)[O-])o3)cc2)cc1	ZINC000226306545	497081446	/nfs/dbraw/zinc/08/14/46/497081446.db2.gz	LVAWOALAJKQGSE-UHFFFAOYSA-N	-2	3	373.386	3.454	10	0		FGAEHL
Cc1nc(C=Cc2ccc(OCC(F)F)cc2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000443448833	500726139	/nfs/dbraw/zinc/72/61/39/500726139.db2.gz	ABJDHPOQHUZVFL-YWEYNIOJSA-N	-2	3	364.348	3.322	10	0		FGAEHL
COc1ccc2oc(C=Cc3nc(C)c(CCC(=O)[O-])c(=O)[n-]3)cc2c1	ZINC000195503705	496943520	/nfs/dbraw/zinc/94/35/20/496943520.db2.gz	XPIRNYHCPZSDGT-QPJJXVBHSA-N	-2	3	354.362	3.021	10	0		FGAEHL
Cc1nc(C=Cc2cccc(Br)c2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000470240509	502714389	/nfs/dbraw/zinc/71/43/89/502714389.db2.gz	VSYRHDRXRLGREW-ALCCZGGFSA-N	-2	3	363.211	3.441	10	0		FGAEHL