smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c(Br)c2)C1=O	ZINC000001175971	132240433	/nfs/dbraw/zinc/24/04/33/132240433.db2.gz	FDMILZGXMZGIFW-XYOKQWHBSA-N	-2	3	401.216	3.130	50	10		HGCAHL
CCOC(=O)c1c[n-]nc1N=C(C)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000100109693	559151684	/nfs/dbraw/zinc/15/16/84/559151684.db2.gz	RTVUULPELMRUGM-GDNBJRDFSA-N	-2	3	410.459	3.305	50	10		HGCAHL
CN1CCN(Cc2c([O-])ccc3c([O-])c(-c4ccc(Cl)cc4)c(=O)oc32)CC1	ZINC000020663637	568639563	/nfs/dbraw/zinc/63/95/63/568639563.db2.gz	AGWFUSWJRVKGBP-UHFFFAOYSA-N	-2	3	400.862	3.272	50	10		HGCAHL
O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000002810582	132257927	/nfs/dbraw/zinc/25/79/27/132257927.db2.gz	LFKTVMPOHPAAAD-JXMROGBWSA-N	-2	3	421.634	3.475	50	10		HGCAHL
Cc1ccc(Nc2ccc([O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1	ZINC000004705994	557585236	/nfs/dbraw/zinc/58/52/36/557585236.db2.gz	XXQVCGHGQCAKKA-UHFFFAOYSA-N	-2	3	409.419	3.466	50	10		HGCAHL
O=C1C[C@@H](c2ccco2)c2c(cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096221287	568705127	/nfs/dbraw/zinc/70/51/27/568705127.db2.gz	IEJALJNGIFBPMB-JTQLQIEISA-N	-2	3	422.345	3.316	50	10	biogenic	HGCAHL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)c1	ZINC000009310908	132338359	/nfs/dbraw/zinc/33/83/59/132338359.db2.gz	ZYGNRFHQVSKPSH-RIYZIHGNSA-N	-2	3	415.243	3.438	50	10		HGCAHL
CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(C)c3)C2=O)cc(Br)c1[O-]	ZINC000016225369	558779510	/nfs/dbraw/zinc/77/95/10/558779510.db2.gz	OXFZIJOIRDGWIL-ZSOIEALJSA-N	-2	3	417.259	3.323	50	10		HGCAHL
O=C1[N-]N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cc([O-])ccc1Br	ZINC000334162678	568763842	/nfs/dbraw/zinc/76/38/42/568763842.db2.gz	FDJIEFBIDOUORK-WDZFZDKYSA-N	-2	3	411.614	3.409	50	10		HGCAHL
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc(Br)ccc1[O-]	ZINC000001184101	568822071	/nfs/dbraw/zinc/82/20/71/568822071.db2.gz	IPXSHLQHRWQXMK-DHZHZOJOSA-N	-2	3	421.247	3.125	50	10		HGCAHL
Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)c1	ZINC000575443038	569028185	/nfs/dbraw/zinc/02/81/85/569028185.db2.gz	QCZOVCXKOIADAF-JYRVWZFOSA-N	-2	3	415.243	3.438	50	10		HGCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Cl)c1[O-]	ZINC000002810616	132257994	/nfs/dbraw/zinc/25/79/94/132257994.db2.gz	KHTOOMDGBVRSPW-UXBLZVDNSA-N	-2	3	407.209	3.374	50	10		HGCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1[O-]	ZINC000005186511	132303687	/nfs/dbraw/zinc/30/36/87/132303687.db2.gz	RHACDXVBUOEVGD-VGOFMYFVSA-N	-2	3	400.818	3.337	50	10		HGCAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Cl)c1[O-]	ZINC000016156587	560859864	/nfs/dbraw/zinc/85/98/64/560859864.db2.gz	YSXOHHRIZZWREZ-WUXMJOGZSA-N	-2	3	417.761	3.469	50	10		HGCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc(C)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000046009350	568423592	/nfs/dbraw/zinc/42/35/92/568423592.db2.gz	DCQKZAOSWBMYRC-UHFFFAOYSA-N	-2	3	411.439	3.049	50	10		HGCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1[O-]	ZINC000001177565	132240392	/nfs/dbraw/zinc/24/03/92/132240392.db2.gz	XXCIIABNRRBIQK-NTUHNPAUSA-N	-2	3	400.818	3.337	50	10		HGCAHL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Cl)c([O-])c(OC)c2)C1=O	ZINC000004724291	132285876	/nfs/dbraw/zinc/28/58/76/132285876.db2.gz	VVVUWUWTDQYKMW-JYRVWZFOSA-N	-2	3	400.818	3.283	50	10		HGCAHL
CCc1cc2c(=O)c(-c3nc4ccccc4[n-]3)coc2c(CN2CCOCC2)c1[O-]	ZINC000020789855	568643844	/nfs/dbraw/zinc/64/38/44/568643844.db2.gz	DSYQEYPVKFDJDP-UHFFFAOYSA-N	-2	3	405.454	3.437	50	10		HGCAHL
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1cc(Br)ccc1[O-]	ZINC000016450254	569051513	/nfs/dbraw/zinc/05/15/13/569051513.db2.gz	IPXSHLQHRWQXMK-FLIBITNWSA-N	-2	3	421.247	3.125	50	10		HGCAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(Cl)c1[O-]	ZINC000015837529	558756216	/nfs/dbraw/zinc/75/62/16/558756216.db2.gz	UYEMZLBFEYSANV-XFFZJAGNSA-N	-2	3	404.781	3.250	50	10		HGCAHL
O=C([O-])[C@@H](Cc1ccccc1)[NH2+]Cc1c([O-])ccc(C(=O)COc2ccccc2)c1[O-]	ZINC000004026907	569060802	/nfs/dbraw/zinc/06/08/02/569060802.db2.gz	XBIJTXYSKHNOQK-HXUWFJFHSA-N	-2	3	421.449	3.145	50	10		HGCAHL
Cc1cc([O-])c(Br)c(C)c1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000005729381	557671348	/nfs/dbraw/zinc/67/13/48/557671348.db2.gz	CAIDLJSEPBROOA-UHFFFAOYSA-N	-2	3	401.238	3.481	50	10		HGCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(Br)c1[O-]	ZINC000013577250	558543842	/nfs/dbraw/zinc/54/38/42/558543842.db2.gz	CUHWDVVYPFZCKT-XGICHPGQSA-N	-2	3	423.650	3.278	50	10		HGCAHL
CCc1cc2c(=O)c(-c3nc4ccccc4[n-]3)coc2c(CN2CCN(C)CC2)c1[O-]	ZINC000019682122	569428383	/nfs/dbraw/zinc/42/83/83/569428383.db2.gz	OHZHITNUDDGFOA-UHFFFAOYSA-N	-2	3	418.497	3.352	50	10		HGCAHL
CCOC(=O)c1c(C)sc(-c2c(-c3ccccc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000008586775	571083170	/nfs/dbraw/zinc/08/31/70/571083170.db2.gz	VPMFXNQWYRFFST-UHFFFAOYSA-N	-2	3	411.439	3.131	50	10		HGCAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1[O-]	ZINC000015837741	560857759	/nfs/dbraw/zinc/85/77/59/560857759.db2.gz	YLDAHCGVPWIFRG-LFYBBSHMSA-N	-2	3	417.761	3.469	50	10		HGCAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)C(F)(F)F)cc2)cc1	ZINC000170610502	569245326	/nfs/dbraw/zinc/24/53/26/569245326.db2.gz	DEIWLJCLCIVCML-UHFFFAOYSA-N	-2	3	424.422	3.148	50	10		HGCAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1[O-]	ZINC000001200669	535658505	/nfs/dbraw/zinc/65/85/05/535658505.db2.gz	UWADFGNQHMIBFB-ZSOIEALJSA-N	-2	3	400.818	3.419	50	10		HGCAHL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)c1C	ZINC000001175373	132240413	/nfs/dbraw/zinc/24/04/13/132240413.db2.gz	AICNSSVLZXODAE-MDWZMJQESA-N	-2	3	415.243	3.438	50	10		HGCAHL
O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000001175981	132240439	/nfs/dbraw/zinc/24/04/39/132240439.db2.gz	MGVZOIVVTYNZMH-WUXMJOGZSA-N	-2	3	421.634	3.475	50	10		HGCAHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1	ZINC000001207752	132242501	/nfs/dbraw/zinc/24/25/01/132242501.db2.gz	JFUMORIYHDLHJB-MDWZMJQESA-N	-2	3	401.216	3.130	50	10		HGCAHL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1	ZINC000009322181	536184063	/nfs/dbraw/zinc/18/40/63/536184063.db2.gz	SRLTWYJMBOIUCW-ZROIWOOFSA-N	-2	3	415.243	3.384	50	10		HGCAHL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)C2=O)cc1	ZINC000004704221	557584473	/nfs/dbraw/zinc/58/44/73/557584473.db2.gz	ZXFJEOCNWLOULF-ZSOIEALJSA-N	-2	3	400.818	3.283	50	10		HGCAHL
CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1[O-]	ZINC000001202988	557240174	/nfs/dbraw/zinc/24/01/74/557240174.db2.gz	KJCSBHOKDDZHHZ-MDWZMJQESA-N	-2	3	403.232	3.015	50	10		HGCAHL
COc1cc([N-]S(=O)(=O)c2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000016183732	558775755	/nfs/dbraw/zinc/77/57/55/558775755.db2.gz	LDXPLZVLJKZLHB-UHFFFAOYSA-N	-2	3	418.496	3.297	50	10		HGCAHL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)ccc1[O-]	ZINC000001213711	132242794	/nfs/dbraw/zinc/24/27/94/132242794.db2.gz	PHZSOOWMYUHYKC-MDWZMJQESA-N	-2	3	421.634	3.475	50	10		HGCAHL
CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c([O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000005954362	132308785	/nfs/dbraw/zinc/30/87/85/132308785.db2.gz	NEXKZNGXKHYYDJ-RIYZIHGNSA-N	-2	3	416.886	3.448	50	10		HGCAHL
CCOc1c([O-])ccc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c1[N+](=O)[O-]	ZINC000004951234	557616338	/nfs/dbraw/zinc/61/63/38/557616338.db2.gz	LHLONWXFDBTBPS-XNTDXEJSSA-N	-2	3	411.370	3.203	50	10		HGCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-]	ZINC000000842326	559287948	/nfs/dbraw/zinc/28/79/48/559287948.db2.gz	PRCCJXJXZGPFRK-SDQBBNPISA-N	-2	3	423.650	3.278	50	10		HGCAHL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc([O-])c(Br)c1	ZINC000022135483	568765034	/nfs/dbraw/zinc/76/50/34/568765034.db2.gz	KJCLYBBKYDVCBI-KPKJPENVSA-N	-2	3	421.634	3.475	50	10		HGCAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Cl)c1[O-]	ZINC000001205714	568823753	/nfs/dbraw/zinc/82/37/53/568823753.db2.gz	FLSDTGLUUSCPAQ-SDQBBNPISA-N	-2	3	423.650	3.278	50	10		HGCAHL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(Cl)c1[O-]	ZINC000004673373	132282083	/nfs/dbraw/zinc/28/20/83/132282083.db2.gz	PZQVPAFQTJPUDU-WUXMJOGZSA-N	-2	3	406.822	3.025	50	10		HGCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1[O-]	ZINC000004704574	558912300	/nfs/dbraw/zinc/91/23/00/558912300.db2.gz	TXWSWOCGUOEZDN-WUXMJOGZSA-N	-2	3	407.209	3.374	50	10		HGCAHL
O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c([O-])ccc(C(=O)COc2ccccc2)c1[O-]	ZINC000004026906	569060748	/nfs/dbraw/zinc/06/07/48/569060748.db2.gz	XBIJTXYSKHNOQK-FQEVSTJZSA-N	-2	3	421.449	3.145	50	10	biogenic	HGCAHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)c(C)c1	ZINC000001175913	132240403	/nfs/dbraw/zinc/24/04/03/132240403.db2.gz	GHNZWCFYKZLDTK-MDWZMJQESA-N	-2	3	415.243	3.438	50	10		HGCAHL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c(Br)c2)C1=O	ZINC000015837738	132463075	/nfs/dbraw/zinc/46/30/75/132463075.db2.gz	OPCFQMCPAJMISN-LCYFTJDESA-N	-2	3	415.243	3.384	50	10		HGCAHL
O=C1N[C@@H](c2cc(Br)c([O-])c(Br)c2[O-])Nc2ccccc21	ZINC000018192949	560782138	/nfs/dbraw/zinc/78/21/38/560782138.db2.gz	WIDDFSORMOONNG-ZDUSSCGKSA-N	-2	3	414.053	3.477	50	10		HGCAHL
O=C1N[C@H](c2cc(Br)c([O-])c(Br)c2[O-])Nc2ccccc21	ZINC000018192952	560782153	/nfs/dbraw/zinc/78/21/53/560782153.db2.gz	WIDDFSORMOONNG-CYBMUJFWSA-N	-2	3	414.053	3.477	50	10		HGCAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1[O-]	ZINC000001200181	535659755	/nfs/dbraw/zinc/65/97/55/535659755.db2.gz	KGUSRUXHOCDKAG-ZSOIEALJSA-N	-2	3	416.817	3.119	50	10		HGCAHL
COc1ccccc1Oc1coc2c(ccc([O-])c2CN2CCC[C@@H]2C(=O)[O-])c1=O	ZINC000004026114	568878089	/nfs/dbraw/zinc/87/80/89/568878089.db2.gz	XPOQYTGPGIRHPZ-OAHLLOKOSA-N	-2	3	411.410	3.349	50	10	biogenic	HGCAHL
O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCCCCC1	ZINC000012754350	568942288	/nfs/dbraw/zinc/94/22/88/568942288.db2.gz	TWSHKQAYVNAIOW-UHFFFAOYSA-N	-2	3	419.459	3.117	50	10		HGCAHL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc([O-])c(Br)c1	ZINC000009311329	132338464	/nfs/dbraw/zinc/33/84/64/132338464.db2.gz	KJCLYBBKYDVCBI-GHXNOFRVSA-N	-2	3	421.634	3.475	50	10		HGCAHL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)C2=O)cc1	ZINC000000852788	521036437	/nfs/dbraw/zinc/03/64/37/521036437.db2.gz	QARRMTOPJAWRNQ-RIYZIHGNSA-N	-2	3	416.817	3.119	50	10		HGCAHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1C	ZINC000001172650	132240299	/nfs/dbraw/zinc/24/02/99/132240299.db2.gz	IAVMYNPXULQGHF-RIYZIHGNSA-N	-2	3	415.243	3.438	50	10		HGCAHL
O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc([O-])c(Br)c1	ZINC000034234828	568533635	/nfs/dbraw/zinc/53/36/35/568533635.db2.gz	FOARFFYUNLVJIT-GHXNOFRVSA-N	-2	3	403.188	3.367	50	10		HGCAHL
COc1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C(C)=O)cc1Br	ZINC000095939634	568661568	/nfs/dbraw/zinc/66/15/68/568661568.db2.gz	KMVAFYNYMLKIMY-UHFFFAOYSA-N	-2	3	400.250	3.167	50	10		HGCAHL
CCOc1ccc(N2C(=O)/C(=C\c3cc(Cl)ccc3[O-])C(=O)[N-]C2=S)cc1	ZINC000004742276	132287108	/nfs/dbraw/zinc/28/71/08/132287108.db2.gz	HYBZSKQMHGBUQO-GDNBJRDFSA-N	-2	3	402.859	3.276	50	10		HGCAHL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(OC)c3)C2=O)cc1	ZINC000004704514	557584681	/nfs/dbraw/zinc/58/46/81/557584681.db2.gz	QARRMTOPJAWRNQ-ZSOIEALJSA-N	-2	3	416.817	3.119	50	10		HGCAHL
O=C1C[C@H](c2ccco2)c2c(cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096221290	568705307	/nfs/dbraw/zinc/70/53/07/568705307.db2.gz	IEJALJNGIFBPMB-SNVBAGLBSA-N	-2	3	422.345	3.316	50	10	biogenic	HGCAHL