smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)n(C[C@@H](C)C[N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)n1	ZINC000036614979	558727763	/nfs/dbraw/zinc/72/77/63/558727763.db2.gz	MCKITASBORUIHL-VIFPVBQESA-N	-2	3	420.318	3.120	40	0		HGABHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2)cc1	ZINC000005518033	568446983	/nfs/dbraw/zinc/44/69/83/568446983.db2.gz	GGMRDPNNDBIXGV-HBMCJLEFSA-N	-2	3	414.417	3.436	40	0		HGABHL
CCOC(=O)Cn1c(C)c(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)c2ccccc21	ZINC000409183035	568510029	/nfs/dbraw/zinc/51/00/29/568510029.db2.gz	PMGFANRXZJOOBP-UHFFFAOYSA-N	-2	3	423.473	3.167	40	0		HGABHL
CCCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)C(=O)[O-])n[n-]1	ZINC000007342376	569337067	/nfs/dbraw/zinc/33/70/67/569337067.db2.gz	CMMHCCOTCFASAV-RVDMUPIBSA-N	-2	3	403.464	3.483	40	0		HGABHL
CCOc1ccc([C@@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)cc1OC	ZINC000095534279	568635415	/nfs/dbraw/zinc/63/54/15/568635415.db2.gz	VMZJXZVMIXGGHU-MRXNPFEDSA-N	-2	3	419.279	3.395	40	0		HGABHL
O=C([O-])c1cc(Br)ccc1NC(=S)[N-]C(=O)C(Cl)(Cl)Cl	ZINC000016384354	560860101	/nfs/dbraw/zinc/86/01/01/560860101.db2.gz	YLRBIHXHOWTINN-UHFFFAOYSA-N	-2	3	420.499	3.331	40	0		HGABHL
COc1ccc([C@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)cc1OC	ZINC000095533850	568635422	/nfs/dbraw/zinc/63/54/22/568635422.db2.gz	BUWSWNIQVOQOQF-HNNXBMFYSA-N	-2	3	405.252	3.005	40	0		HGABHL
CCc1nc(SC(=Cc2ccc(I)cc2)C(=O)[O-])n[n-]1	ZINC000007342470	569336986	/nfs/dbraw/zinc/33/69/86/569336986.db2.gz	QEALTUDRLOCHAK-YFHOEESVSA-N	-2	3	401.229	3.190	40	0		HGABHL
Cc1cc(C)n(C[C@H](C)C[N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)n1	ZINC000036614980	558727778	/nfs/dbraw/zinc/72/77/78/558727778.db2.gz	MCKITASBORUIHL-SECBINFHSA-N	-2	3	420.318	3.120	40	0		HGABHL
Cc1c([O-])ccc2c(C)c(CCC(=O)NC[C@H]3CC[C@@H](C(=O)[O-])CC3)c(=O)oc12	ZINC000217441938	568472086	/nfs/dbraw/zinc/47/20/86/568472086.db2.gz	CCOOPZMQWBKIGQ-SHTZXODSSA-N	-2	3	401.459	3.055	40	0		HGABHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1cccs1	ZINC000223756137	568558182	/nfs/dbraw/zinc/55/81/82/568558182.db2.gz	PUEQZLXNILVGFZ-UHFFFAOYSA-N	-2	3	412.489	3.489	40	0		HGABHL
CCOC(=O)Cn1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])c2ccccc21	ZINC000007342573	569337114	/nfs/dbraw/zinc/33/71/14/569337114.db2.gz	TUUNBSHCBZRRMX-DHDCSXOGSA-N	-2	3	400.460	3.103	40	0		HGABHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1	ZINC000005518035	568446973	/nfs/dbraw/zinc/44/69/73/568446973.db2.gz	GGMRDPNNDBIXGV-ACRUOGEOSA-N	-2	3	414.417	3.436	40	0		HGABHL
CC(=O)c1ccc([N-]S(=O)(=O)c2csc(C(=O)[N-]c3cc(C)on3)c2)cc1	ZINC000006681812	560632457	/nfs/dbraw/zinc/63/24/57/560632457.db2.gz	UVILJEGLLGRZAE-UHFFFAOYSA-N	-2	3	405.457	3.300	40	0		HGABHL
CCCc1nc(SC(=Cc2cc(Br)c([O-])c(OC)c2)C(=O)[O-])n[nH]1	ZINC000007342249	569337033	/nfs/dbraw/zinc/33/70/33/569337033.db2.gz	WJEOXKHVGFSCAL-XFFZJAGNSA-N	-2	3	414.281	3.452	40	0		HGABHL
CCc1nnc(S/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)[O-])o1	ZINC000209157315	569355837	/nfs/dbraw/zinc/35/58/37/569355837.db2.gz	QUDPQJKJNJTPSB-POHAHGRESA-N	-2	3	401.238	3.327	40	0		HGABHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2)cc1	ZINC000035448484	557568254	/nfs/dbraw/zinc/56/82/54/557568254.db2.gz	GGMRDPNNDBIXGV-NJYVYQBISA-N	-2	3	414.417	3.436	40	0		HGABHL
C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1onc(-c2cccnc2)c1C(=O)[O-]	ZINC000096297050	291241391	/nfs/dbraw/zinc/24/13/91/291241391.db2.gz	YJRAYFNTIXZOSF-SNVBAGLBSA-N	-2	3	407.835	3.128	40	0	biogenic,in-vitro	HGABHL
CCCc1nc(SC(=Cc2ccc(I)o2)C(=O)[O-])n[n-]1	ZINC000213386535	569356009	/nfs/dbraw/zinc/35/60/09/569356009.db2.gz	KKPPLHZFXVLRIC-VURMDHGXSA-N	-2	3	405.217	3.173	40	0		HGABHL
CCc1nc(SC(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])n[n-]1	ZINC000408632220	557577895	/nfs/dbraw/zinc/57/78/95/557577895.db2.gz	OUCOBILTFYSELD-YHYXMXQVSA-N	-3	3	418.258	3.355	40	0		HGABHL
CCOc1ccc([C@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)cc1OC	ZINC000095534278	568635363	/nfs/dbraw/zinc/63/53/63/568635363.db2.gz	VMZJXZVMIXGGHU-INIZCTEOSA-N	-2	3	419.279	3.395	40	0		HGABHL
C#CCOc1ccc(Br)cc1C=C(Sc1n[n-]c(CC)n1)C(=O)[O-]	ZINC000007342590	569337126	/nfs/dbraw/zinc/33/71/26/569337126.db2.gz	OHCAXOBILZMOLR-LCYFTJDESA-N	-2	3	408.277	3.359	40	0		HGABHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1	ZINC000013805824	558883576	/nfs/dbraw/zinc/88/35/76/558883576.db2.gz	GGMRDPNNDBIXGV-HKBOAZHASA-N	-2	3	414.417	3.436	40	0		HGABHL
CCCc1nc(SC(=Cc2cn(CC(=O)OCC)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000007342343	569336988	/nfs/dbraw/zinc/33/69/88/569336988.db2.gz	NAWBOUKILFBAPR-YBEGLDIGSA-N	-2	3	414.487	3.493	40	0		HGABHL
COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000016227084	558779809	/nfs/dbraw/zinc/77/98/09/558779809.db2.gz	DWDUVQKERPEJPE-UHFFFAOYSA-N	-2	3	418.496	3.297	40	0		HGABHL
CCCc1nc(SC(=Cc2cc3c(cc2Br)OCO3)C(=O)[O-])n[n-]1	ZINC000007342232	559248049	/nfs/dbraw/zinc/24/80/49/559248049.db2.gz	FEABHLVFMMSNFL-XGICHPGQSA-N	-2	3	412.265	3.466	40	0		HGABHL
CCc1nc(SC(=Cc2cccc(I)c2)C(=O)[O-])n[n-]1	ZINC000007342586	569337143	/nfs/dbraw/zinc/33/71/43/569337143.db2.gz	KBPFPWNLTJUVBS-YFHOEESVSA-N	-2	3	401.229	3.190	40	0		HGABHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(Cl)cc1	ZINC000044905040	527250400	/nfs/dbraw/zinc/25/04/00/527250400.db2.gz	VPPJLISJUXSVCO-UHFFFAOYSA-N	-2	3	423.903	3.337	40	0		HGABHL
CCOc1cc([C@@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)ccc1OC	ZINC000095534423	568635818	/nfs/dbraw/zinc/63/58/18/568635818.db2.gz	LEAMCMLSQLKFQQ-MRXNPFEDSA-N	-2	3	419.279	3.395	40	0		HGABHL
CCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C(=O)[O-])n[n-]1	ZINC000007342612	569337145	/nfs/dbraw/zinc/33/71/45/569337145.db2.gz	SJWNXCDKOSJVQI-RVDMUPIBSA-N	-2	3	403.464	3.483	40	0		HGABHL
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000000811629	568493283	/nfs/dbraw/zinc/49/32/83/568493283.db2.gz	AWLLJTQGQKIITL-HNNXBMFYSA-N	-2	3	413.282	3.449	40	0		HGABHL
CCCc1nc(SC(=Cc2cc(Br)cc(OC)c2O)C(=O)[O-])n[n-]1	ZINC000007342211	569337075	/nfs/dbraw/zinc/33/70/75/569337075.db2.gz	YRZHEAMDJZTZJG-WDZFZDKYSA-N	-2	3	414.281	3.452	40	0		HGABHL
COC(=O)c1cc([O-])cc([O-])c1C(=O)c1c([O-])c(Cl)c(C)c(Cl)c1OC	ZINC000031158131	291236280	/nfs/dbraw/zinc/23/62/80/291236280.db2.gz	IPUONOHBPFSQMA-UHFFFAOYSA-N	-3	3	401.198	3.445	40	0	biogenic,in-vitro	HGABHL
COc1ccc([C@@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)cc1OC	ZINC000095533851	568635430	/nfs/dbraw/zinc/63/54/30/568635430.db2.gz	BUWSWNIQVOQOQF-OAHLLOKOSA-N	-2	3	405.252	3.005	40	0		HGABHL
CCCc1nc(SC(=Cc2cc(Br)c(N(C)C)o2)C(=O)[O-])n[n-]1	ZINC000007342313	560750334	/nfs/dbraw/zinc/75/03/34/560750334.db2.gz	WRKPPWXGVFWSBQ-YFHOEESVSA-N	-2	3	401.286	3.397	40	0		HGABHL
CCOc1cc([C@H](N)c2nc(-c3cc(Br)ccc3[O-])n[n-]2)ccc1OC	ZINC000095534422	568635760	/nfs/dbraw/zinc/63/57/60/568635760.db2.gz	LEAMCMLSQLKFQQ-INIZCTEOSA-N	-2	3	419.279	3.395	40	0		HGABHL
Cn1c(=O)c(-c2nc3cc(N4CCOCC4)ccc3[n-]2)c([O-])c2cc(Cl)ccc21	ZINC000101630489	569014713	/nfs/dbraw/zinc/01/47/13/569014713.db2.gz	PEVNXWBSICIPOY-UHFFFAOYSA-N	-2	3	410.861	3.277	40	0		HGABHL
CCc1nc(SC(=Cc2cc(Br)c([O-])c(OC)c2)C(=O)[O-])n[nH]1	ZINC000007342461	569336994	/nfs/dbraw/zinc/33/69/94/569336994.db2.gz	HYZTWSRWSMQRDR-POHAHGRESA-N	-2	3	400.254	3.062	40	0		HGABHL
COc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1	ZINC000223755519	568558153	/nfs/dbraw/zinc/55/81/53/568558153.db2.gz	GVLISTKAPXFLHO-UHFFFAOYSA-N	-2	3	418.496	3.297	40	0		HGABHL
CCOC(=O)Cn1c(C)c(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])c2ccccc21	ZINC000007342597	569337087	/nfs/dbraw/zinc/33/70/87/569337087.db2.gz	URLZGQYMFCNAMO-YBEGLDIGSA-N	-2	3	414.487	3.411	40	0		HGABHL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000000811630	568493361	/nfs/dbraw/zinc/49/33/61/568493361.db2.gz	AWLLJTQGQKIITL-OAHLLOKOSA-N	-2	3	413.282	3.449	40	0		HGABHL
CCc1nc(SC(=Cc2cc(Br)c(OC)cc2OC)C(=O)[O-])n[n-]1	ZINC000007342450	569336982	/nfs/dbraw/zinc/33/69/82/569336982.db2.gz	BXLCAECCDRCIRU-SDQBBNPISA-N	-2	3	414.281	3.365	40	0		HGABHL
CCc1nc(SC(=Cc2cc(Br)c(OC)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000213392164	569356028	/nfs/dbraw/zinc/35/60/28/569356028.db2.gz	COPJGRDNJZNCBP-XFFZJAGNSA-N	-2	3	414.281	3.365	40	0		HGABHL
COc1cc(OC)c(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1Br	ZINC000409045618	560669390	/nfs/dbraw/zinc/66/93/90/560669390.db2.gz	ZVQHIENFWHJCEW-UHFFFAOYSA-N	-2	3	423.267	3.121	40	0		HGABHL
O=S(=O)(Cc1ccccc1)[N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000137297189	559279690	/nfs/dbraw/zinc/27/96/90/559279690.db2.gz	PCUSDWOWWMMXAV-UHFFFAOYSA-N	-2	3	402.497	3.429	40	0		HGABHL
CCOc1ccc([N-]S(=O)(=O)c2csc(C(=O)[N-]c3cc(C)on3)c2)cc1	ZINC000006681814	560632450	/nfs/dbraw/zinc/63/24/50/560632450.db2.gz	OHDHTCMWEOPKLB-UHFFFAOYSA-N	-2	3	407.473	3.496	40	0		HGABHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccco1	ZINC000409054623	560671371	/nfs/dbraw/zinc/67/13/71/560671371.db2.gz	ANDXQIKNEVQZKJ-UHFFFAOYSA-N	-2	3	424.413	3.162	40	0		HGABHL