smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(Br)c([O-])c2ncccc12	ZINC000000002170	187244058	/nfs/dbraw/zinc/24/40/58/187244058.db2.gz	JMOVFFLYGIQXMM-UHFFFAOYSA-N	-1	1	238.084	3.011	40	0	in-man	BGABMM
CCc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O	ZINC000000041544	342671085	/nfs/dbraw/zinc/67/10/85/342671085.db2.gz	ASXMAQVHRNJLSX-UHFFFAOYSA-N	-1	1	230.311	3.066	40	0		BGABMM
C[C@H]1OC(C)(c2ccc(Cl)c([O-])c2)O[C@@H]1C	ZINC000001587120	342704427	/nfs/dbraw/zinc/70/44/27/342704427.db2.gz	UDDKDVNWXIHONJ-HTQZYQBOSA-N	-1	1	242.702	3.042	40	0		BGABMM
C[C@@H]1OC(C)(c2ccc(Cl)c([O-])c2)O[C@H]1C	ZINC000001587121	259301245	/nfs/dbraw/zinc/30/12/45/259301245.db2.gz	UDDKDVNWXIHONJ-YUMQZZPRSA-N	-1	1	242.702	3.042	40	0		BGABMM
CC(C)=CCc1c([O-])ccc2ccc(=O)oc21	ZINC000001618130	388573011	/nfs/dbraw/zinc/57/30/11/388573011.db2.gz	RAKJVIPCCGXHHS-UHFFFAOYSA-N	-1	1	230.263	3.007	40	0	endogenous,in-man	BGABMM
CC(C)(C)C=C=C(C(C)(C)C)[P@](=O)([O-])O	ZINC000001642305	342706875	/nfs/dbraw/zinc/70/68/75/342706875.db2.gz	BZUVLAULGXOKJL-UHFFFAOYSA-N	-1	1	232.260	3.295	40	0		BGABMM
O=[P@]([O-])(O)Cc1ccccc1-c1ccccc1	ZINC000001703528	383925312	/nfs/dbraw/zinc/92/53/12/383925312.db2.gz	FXKLJLAMWDRGDL-UHFFFAOYSA-N	-1	1	248.218	3.031	40	0		BGABMM
C[N-]C(=S)SCc1ccc(Cl)cc1	ZINC000005412957	173316412	/nfs/dbraw/zinc/31/64/12/173316412.db2.gz	DGXJMALXKRZQBO-UHFFFAOYSA-N	-1	1	231.773	3.078	40	0		BGABMM
Cc1cc([O-])ccc1C(=O)Cc1ccccc1	ZINC000005540315	188102692	/nfs/dbraw/zinc/10/26/92/188102692.db2.gz	SXMSETIAKTXLQR-UHFFFAOYSA-N	-1	1	226.275	3.126	40	0		BGABMM
CCOc1ccc([O-])c(C(=O)c2ccccc2)c1	ZINC000005718563	170554545	/nfs/dbraw/zinc/55/45/45/170554545.db2.gz	AMFFVXLQIVIKLH-UHFFFAOYSA-N	-1	1	242.274	3.022	40	0		BGABMM
O=C(c1ccccc1)c1ccc([O-])c2ncccc12	ZINC000008616897	384205971	/nfs/dbraw/zinc/20/59/71/384205971.db2.gz	JVHWRVMKLLDQHF-UHFFFAOYSA-N	-1	1	249.269	3.171	40	0		BGABMM
CCCCc1c(C)[n-]n(-c2ccc(F)cc2)c1=O	ZINC000009937345	342829863	/nfs/dbraw/zinc/82/98/63/342829863.db2.gz	ANPSXVJMOJLVLL-UHFFFAOYSA-N	-1	1	248.301	3.368	40	0		BGABMM
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CC(C)C	ZINC000009937357	180329628	/nfs/dbraw/zinc/32/96/28/180329628.db2.gz	YLIUAMFSQVHDGM-UHFFFAOYSA-N	-1	1	248.301	3.224	40	0		BGABMM
Cc1[n-]n(-c2ccccc2)c(=O)c1CCC(C)C	ZINC000010157319	180330941	/nfs/dbraw/zinc/33/09/41/180330941.db2.gz	ZNFUHZSAKNRVHH-UHFFFAOYSA-N	-1	1	244.338	3.475	40	0		BGABMM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1CC(C)C	ZINC000010157340	178348799	/nfs/dbraw/zinc/34/87/99/178348799.db2.gz	AFTHBRCBTSSCIA-UHFFFAOYSA-N	-1	1	244.338	3.393	40	0		BGABMM
Cc1[n-]n(-c2cccc(C)c2)c(=O)c1CC(C)C	ZINC000010157361	179001275	/nfs/dbraw/zinc/00/12/75/179001275.db2.gz	WAHIWGOEVRGTOY-UHFFFAOYSA-N	-1	1	244.338	3.393	40	0		BGABMM
Cc1[n-]n(-c2ccccc2C)c(=O)c1CC(C)C	ZINC000010157382	179242146	/nfs/dbraw/zinc/24/21/46/179242146.db2.gz	ZMVAXJPUIJZFHX-UHFFFAOYSA-N	-1	1	244.338	3.393	40	0		BGABMM
CC(C)=CCc1cc2ccc(=O)oc2cc1[O-]	ZINC000012153561	385540934	/nfs/dbraw/zinc/54/09/34/385540934.db2.gz	FIDUIAPDSKSUGO-UHFFFAOYSA-N	-1	1	230.263	3.007	40	0	biogenic,in-vitro	BGABMM
O=C([O-])C=CNc1c(Cl)cccc1Cl	ZINC000012176794	384310579	/nfs/dbraw/zinc/31/05/79/384310579.db2.gz	LQNOHCTVHZZWDJ-SNAWJCMRSA-N	-1	1	232.066	3.004	40	0		BGABMM
CC(C)c1n[n-]c(=S)n1[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000015109566	350943529	/nfs/dbraw/zinc/94/35/29/350943529.db2.gz	IWIXKGHVOUQGDG-IVZWLZJFSA-N	-1	1	237.372	3.425	40	0		BGABMM
CC(C)c1n[n-]c(=S)n1[C@H]1C[C@H]2CC[C@@H]1C2	ZINC000015109569	350943661	/nfs/dbraw/zinc/94/36/61/350943661.db2.gz	IWIXKGHVOUQGDG-AEJSXWLSSA-N	-1	1	237.372	3.425	40	0		BGABMM
CC(C)c1n[n-]c(=S)n1[C@@H]1C[C@@H]2C=C[C@H]1C2	ZINC000015109576	167654807	/nfs/dbraw/zinc/65/48/07/167654807.db2.gz	ZZHGUJIHNDIKSD-KXUCPTDWSA-N	-1	1	235.356	3.201	40	0		BGABMM
CC(C)c1n[n-]c(=S)n1[C@H]1C[C@@H]2C=C[C@H]1C2	ZINC000015109579	350943505	/nfs/dbraw/zinc/94/35/05/350943505.db2.gz	ZZHGUJIHNDIKSD-UTLUCORTSA-N	-1	1	235.356	3.201	40	0		BGABMM
Cc1c2sc(=O)oc2c2ccccc2c1[O-]	ZINC000016249761	342908511	/nfs/dbraw/zinc/90/85/11/342908511.db2.gz	KQOOGENRKUJABS-UHFFFAOYSA-N	-1	1	232.260	3.022	40	0		BGABMM
C[C@H]1OC(C)(c2ccc(Cl)c([O-])c2)O[C@H]1C	ZINC000017141815	342921051	/nfs/dbraw/zinc/92/10/51/342921051.db2.gz	UDDKDVNWXIHONJ-ITGSWZIZSA-N	-1	1	242.702	3.042	40	0		BGABMM
CC(C)(C)c1cc([O-])c(C=O)cc1Cl	ZINC000021300967	343009374	/nfs/dbraw/zinc/00/93/74/343009374.db2.gz	SNKVUNJCAVCOOZ-UHFFFAOYSA-N	-1	1	212.676	3.156	40	0		BGABMM
O=C([O-])c1cccc2nc(C3CCCCC3)[nH]c21	ZINC000022115977	188354725	/nfs/dbraw/zinc/35/47/25/188354725.db2.gz	NRBBBGUXXYXIHJ-UHFFFAOYSA-N	-1	1	244.294	3.309	40	0		BGABMM
O=C(c1ccc([O-])cc1)[C@]1(Cl)C=CC=CC1	ZINC000026893758	182663691	/nfs/dbraw/zinc/66/36/91/182663691.db2.gz	PHGLXIKYAJRSCW-ZDUSSCGKSA-N	-1	1	234.682	3.069	40	0		BGABMM
O=C(c1ccc([O-])cc1)[C@@]1(Cl)C=CC=CC1	ZINC000026893762	384883926	/nfs/dbraw/zinc/88/39/26/384883926.db2.gz	PHGLXIKYAJRSCW-CYBMUJFWSA-N	-1	1	234.682	3.069	40	0		BGABMM
CC(C)(C)[C@H]1C[C@@H](C(C)(C)C)C([O-])=CC1=O	ZINC000032194479	347134715	/nfs/dbraw/zinc/13/47/15/347134715.db2.gz	PBOAZMIKLGFMSU-AOOOYVTPSA-N	-1	1	224.344	3.243	40	0		BGABMM
[O-]c1cc(Br)ccc1C(F)(F)F	ZINC000037594051	183256200	/nfs/dbraw/zinc/25/62/00/183256200.db2.gz	XJAPJZDTGAPNOD-UHFFFAOYSA-N	-1	1	241.006	3.174	40	0		BGABMM
Cn1c(=S)[n-]nc1-c1ccc2ccccc2c1	ZINC000038418234	180607743	/nfs/dbraw/zinc/60/77/43/180607743.db2.gz	QFYSDFFWSZTAHX-UHFFFAOYSA-N	-1	1	241.319	3.298	40	0		BGABMM
Cc1c(Cl)c(N)c([O-])c(Cl)c1Cl	ZINC000040538082	342969151	/nfs/dbraw/zinc/96/91/51/342969151.db2.gz	MJCKIYVFVPJBOT-UHFFFAOYSA-N	-1	1	226.490	3.243	40	0		BGABMM
O=C(c1ccc([O-])cc1)c1ccccc1Cl	ZINC000041260117	343417894	/nfs/dbraw/zinc/41/78/94/343417894.db2.gz	BFFHEHNJSNFLRF-UHFFFAOYSA-N	-1	1	232.666	3.277	40	0	in-vitro	BGABMM
O=Cc1cc(-c2c(F)cccc2F)ccc1[O-]	ZINC000065341861	182861329	/nfs/dbraw/zinc/86/13/29/182861329.db2.gz	FRNMFGYIEMPVIU-UHFFFAOYSA-N	-1	1	234.201	3.150	40	0		BGABMM
CC(=O)c1ccc(-c2ccc([O-])c(C=O)c2)cc1	ZINC000065341870	385095367	/nfs/dbraw/zinc/09/53/67/385095367.db2.gz	HCKULMSPZGSIAA-UHFFFAOYSA-N	-1	1	240.258	3.074	40	0		BGABMM
CCCCc1cc(=O)n(-c2cccc(F)c2)[n-]1	ZINC000071976515	191004499	/nfs/dbraw/zinc/00/44/99/191004499.db2.gz	JDRQFGBTKRLUNM-UHFFFAOYSA-N	-1	1	234.274	3.109	40	0		BGABMM
CCCCc1cc(=O)n(-c2ccc(F)cc2)[n-]1	ZINC000071976517	187276305	/nfs/dbraw/zinc/27/63/05/187276305.db2.gz	DFEVMTXAWJHGNH-UHFFFAOYSA-N	-1	1	234.274	3.109	40	0		BGABMM
O=c1cc(-c2ccc(Cl)c(Cl)c2)[n-]o1	ZINC000071976548	183255800	/nfs/dbraw/zinc/25/58/00/183255800.db2.gz	QSSZUHDFVLLBNV-UHFFFAOYSA-N	-1	1	230.050	3.354	40	0		BGABMM
CC(C)(C)c1ccc(-c2cc(=O)o[n-]2)cc1	ZINC000071976551	187276324	/nfs/dbraw/zinc/27/63/24/187276324.db2.gz	HYOOFNVFCJFLCN-UHFFFAOYSA-N	-1	1	217.268	3.345	40	0		BGABMM
O=c1cc(-c2ccc3ccccc3c2)[n-]o1	ZINC000071976557	183255256	/nfs/dbraw/zinc/25/52/56/183255256.db2.gz	MDVHQOFMUXMREX-UHFFFAOYSA-N	-1	1	211.220	3.200	40	0		BGABMM
O=c1cc(-c2cccc(C(F)(F)F)c2)[n-]o1	ZINC000071976559	183254052	/nfs/dbraw/zinc/25/40/52/183254052.db2.gz	JJKYWFRSLNCTIC-UHFFFAOYSA-N	-1	1	229.157	3.066	40	0		BGABMM
O=c1cc(-c2ccc(C(F)(F)F)cc2)[n-]o1	ZINC000071976569	183254647	/nfs/dbraw/zinc/25/46/47/183254647.db2.gz	QINXEYNAIYHWOV-UHFFFAOYSA-N	-1	1	229.157	3.066	40	0		BGABMM
O=c1cc(-c2cc(Cl)cc(Cl)c2)[n-]o1	ZINC000071976572	183255431	/nfs/dbraw/zinc/25/54/31/183255431.db2.gz	NMRRPWSZESJVMK-UHFFFAOYSA-N	-1	1	230.050	3.354	40	0		BGABMM
CCCCOc1cc([O-])c(C=O)cc1Cl	ZINC000072219733	259332840	/nfs/dbraw/zinc/33/28/40/259332840.db2.gz	BJGUTIZQDGHAGU-UHFFFAOYSA-N	-1	1	228.675	3.037	40	0		BGABMM
CCCc1ccc(-c2n[n-]c(=S)n2C)cc1	ZINC000077366921	388653419	/nfs/dbraw/zinc/65/34/19/388653419.db2.gz	GCEXBZJSODUSLP-UHFFFAOYSA-N	-1	1	233.340	3.097	40	0		BGABMM
CCCCc1ccc(-c2n[n-]c(=S)n2C)cc1	ZINC000077418551	169018926	/nfs/dbraw/zinc/01/89/26/169018926.db2.gz	WGGNVDZOKXNVOV-UHFFFAOYSA-N	-1	1	247.367	3.487	40	0		BGABMM
[O-]c1cc(O)c2ccccc2c1Br	ZINC000085392721	183260802	/nfs/dbraw/zinc/26/08/02/183260802.db2.gz	PANRLVRJUNSUDA-UHFFFAOYSA-N	-1	1	239.068	3.014	40	0		BGABMM
Clc1nccc2[nH]c(-c3cccs3)nc21	ZINC000096311636	384879436	/nfs/dbraw/zinc/87/94/36/384879436.db2.gz	ZTSUMWANIYCWTP-UHFFFAOYSA-N	-1	1	235.699	3.340	40	0		BGABMM
CC(=O)c1ccc(-c2ccc([O-])c(C=O)c2)s1	ZINC000096312844	343669919	/nfs/dbraw/zinc/66/99/19/343669919.db2.gz	MXOYLUVZLOBCCD-UHFFFAOYSA-N	-1	1	246.287	3.136	40	0		BGABMM
CC(=O)c1ccccc1-c1ccc([O-])c(C=O)c1	ZINC000096312866	343669869	/nfs/dbraw/zinc/66/98/69/343669869.db2.gz	TYPPUYPMWRPFAU-UHFFFAOYSA-N	-1	1	240.258	3.074	40	0		BGABMM
COc1cccc(F)c1-c1ccc([O-])c(C=O)c1	ZINC000096312919	343669196	/nfs/dbraw/zinc/66/91/96/343669196.db2.gz	ZEGCEIAROAZNGP-UHFFFAOYSA-N	-1	1	246.237	3.019	40	0		BGABMM
Cc1[n-]n(-c2ccccc2)c(=O)c1CC(C)C	ZINC000100070067	180330706	/nfs/dbraw/zinc/33/07/06/180330706.db2.gz	WOXHVYKXIHZIOY-UHFFFAOYSA-N	-1	1	230.311	3.085	40	0		BGABMM
CCc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O	ZINC000100164257	384622215	/nfs/dbraw/zinc/62/22/15/384622215.db2.gz	WNCBEUOISSNDGO-UHFFFAOYSA-N	-1	1	236.702	3.102	40	0		BGABMM
CCCc1cc(=O)n(-c2ccc(Cl)cc2)[n-]1	ZINC000100407029	398249418	/nfs/dbraw/zinc/24/94/18/398249418.db2.gz	DVTXGPXPELOENN-UHFFFAOYSA-N	-1	1	236.702	3.233	40	0		BGABMM
CCCc1cc(=O)n(-c2cccc(Cl)c2)[n-]1	ZINC000100407038	398249416	/nfs/dbraw/zinc/24/94/16/398249416.db2.gz	HENKYOZNJUKWFT-UHFFFAOYSA-N	-1	1	236.702	3.233	40	0		BGABMM
O=c1[nH][n-]c2c1CCCCCCCCCC2	ZINC000104151664	384804855	/nfs/dbraw/zinc/80/48/55/384804855.db2.gz	MPDSCXNEHMWFIN-LLVKDONJSA-N	-1	1	222.332	3.003	40	0		BGABMM
O=c1[nH][n-]c2c1CCCCCCCCCC2	ZINC000104151670	384805197	/nfs/dbraw/zinc/80/51/97/384805197.db2.gz	MPDSCXNEHMWFIN-NSHDSACASA-N	-1	1	222.332	3.003	40	0		BGABMM
[O-]c1cc2scc(Cl)c2c(F)c1	ZINC000228943949	526337586	/nfs/dbraw/zinc/33/75/86/526337586.db2.gz	YOZYVKQIPWAVEC-UHFFFAOYSA-N	-1	1	202.637	3.399	40	0		BGABMM
[O-]c1ccc(F)c2scc(Cl)c21	ZINC000228976567	526346110	/nfs/dbraw/zinc/34/61/10/526346110.db2.gz	VCEZYGDOXNTPLX-UHFFFAOYSA-N	-1	1	202.637	3.399	40	0		BGABMM
[O-]c1ccc(-c2cncs2)cc1Cl	ZINC000306288814	259308768	/nfs/dbraw/zinc/30/87/68/259308768.db2.gz	NKUMXYBFPWBHKK-UHFFFAOYSA-N	-1	1	211.673	3.169	40	0		BGABMM
Cc1cnc(Nc2ccc(C(C)C)cc2)[n-]c1=O	ZINC000408979051	385423550	/nfs/dbraw/zinc/42/35/50/385423550.db2.gz	KYXSRKTULNSBTH-UHFFFAOYSA-N	-1	1	243.310	3.358	40	0		BGABMM
CCc1ccc(-c2cc(=O)[n-]c(SC)n2)cc1	ZINC000409427741	343801801	/nfs/dbraw/zinc/80/18/01/343801801.db2.gz	CFNCOUMAIAUJQG-UHFFFAOYSA-N	-1	1	246.335	3.134	40	0		BGABMM
CSc1nc([C@H](C)c2ccccc2)cc(=O)[n-]1	ZINC000409430928	385328781	/nfs/dbraw/zinc/32/87/81/385328781.db2.gz	OFBVBQZNYXOGDO-SECBINFHSA-N	-1	1	246.335	3.056	40	0		BGABMM
CSc1nc([C@@H](C)c2ccccc2)cc(=O)[n-]1	ZINC000409430932	385328257	/nfs/dbraw/zinc/32/82/57/385328257.db2.gz	OFBVBQZNYXOGDO-VIFPVBQESA-N	-1	1	246.335	3.056	40	0		BGABMM
CSc1nc(-c2cc(C)cc(C)c2)cc(=O)[n-]1	ZINC000409432086	343825222	/nfs/dbraw/zinc/82/52/22/343825222.db2.gz	SXPFMYBLSLKHDR-UHFFFAOYSA-N	-1	1	246.335	3.188	40	0		BGABMM
CSc1nc(CC2CCCCC2)cc(=O)[n-]1	ZINC000409432089	343825297	/nfs/dbraw/zinc/82/52/97/343825297.db2.gz	SYFFMJWJOAKCOP-UHFFFAOYSA-N	-1	1	238.356	3.027	40	0		BGABMM
CSc1nc(-c2ccc(C)c(C)c2)cc(=O)[n-]1	ZINC000409432783	343827568	/nfs/dbraw/zinc/82/75/68/343827568.db2.gz	XVCPBECLUPCBCF-UHFFFAOYSA-N	-1	1	246.335	3.188	40	0		BGABMM
CSc1nc(CCC2CCCC2)cc(=O)[n-]1	ZINC000409433257	343832103	/nfs/dbraw/zinc/83/21/03/343832103.db2.gz	ZJHZYUBUGRMLJI-UHFFFAOYSA-N	-1	1	238.356	3.027	40	0		BGABMM
O=C([O-])c1c(C2CCC2)n[nH]c1C1CCCC1	ZINC000409438280	343850406	/nfs/dbraw/zinc/85/04/06/343850406.db2.gz	CDGLNWGSZDNUCM-UHFFFAOYSA-N	-1	1	234.299	3.033	40	0		BGABMM
Cc1cc(C)c(-c2cc(=S)[n-]c(=O)[nH]2)cc1C	ZINC000409440653	343853055	/nfs/dbraw/zinc/85/30/55/343853055.db2.gz	YERNQDMVURNTOA-UHFFFAOYSA-N	-1	1	246.335	3.063	40	0		BGABMM
O=C([O-])c1c(-c2ccsc2)[nH]nc1C1CCC1	ZINC000409441301	343855913	/nfs/dbraw/zinc/85/59/13/343855913.db2.gz	QSZDQXKXCAJWQP-UHFFFAOYSA-N	-1	1	248.307	3.104	40	0		BGABMM
O=C([O-])c1c(-c2cccs2)[nH]nc1C1CCC1	ZINC000409441925	343861788	/nfs/dbraw/zinc/86/17/88/343861788.db2.gz	VDNXLEMPAUMHKI-UHFFFAOYSA-N	-1	1	248.307	3.104	40	0		BGABMM
Cc1ccsc1-c1nc2ccccc2c(=O)[n-]1	ZINC000575410928	387011379	/nfs/dbraw/zinc/01/13/79/387011379.db2.gz	NVVNPBVATJNJRN-UHFFFAOYSA-N	-1	1	242.303	3.372	40	0		BGABMM
CC(C)=CCc1cc([O-])cc2oc(=O)ccc12	ZINC000584908983	343915953	/nfs/dbraw/zinc/91/59/53/343915953.db2.gz	RMABDUZOGNTCQA-UHFFFAOYSA-N	-1	1	230.263	3.007	40	0	biogenic,in-vitro	BGABMM
O=c1c2cc(Cl)ccc2[nH]c([O-])c1CC1CC1	ZINC000685937367	538761162	/nfs/dbraw/zinc/76/11/62/538761162.db2.gz	QWGKJJIPPPZZGS-UHFFFAOYSA-N	-1	1	249.697	3.252	40	0		BGABMM
Cc1ccc2[n-]c(C(F)F)c(C)c(=O)c2c1	ZINC000685938459	538766819	/nfs/dbraw/zinc/76/68/19/538766819.db2.gz	SYTZWUDQERZIEC-UHFFFAOYSA-N	-1	1	223.222	3.083	40	0		BGABMM