smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(Br)cc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)c1[O-]	ZINC000027528222	522024474	/nfs/dbraw/zinc/02/44/74/522024474.db2.gz	KLADQIUXJFTMCC-QGMBQPNBSA-N	-2	3	424.276	3.182	50	30		HGEAHL
O=C([O-])Cc1sc([N-]N=Cc2ccc(-c3ccc(Br)cc3)o2)nc1O	ZINC000006998975	557733142	/nfs/dbraw/zinc/73/31/42/557733142.db2.gz	WOOHUIMYZJQQAT-VFJJTOLMSA-N	-2	3	422.260	3.105	50	30		HGEAHL
CNC(=O)N([O-])[C@H]1N(/N=C/c2c([O-])ccc3ccccc32)C(=S)SC1(C)C	ZINC000004795089	559066276	/nfs/dbraw/zinc/06/62/76/559066276.db2.gz	CISJNYGNEQZDIY-IXJMWADBSA-N	-2	3	404.517	3.348	50	30		HGEAHL
C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1[O-]	ZINC000013945547	569001280	/nfs/dbraw/zinc/00/12/80/569001280.db2.gz	YYWRZQXVUVECKD-UHFFFAOYSA-N	-2	3	410.455	3.266	50	30		HGEAHL
[O-]c1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1n[nH]c2c1CCC2	ZINC000005626211	560634093	/nfs/dbraw/zinc/63/40/93/560634093.db2.gz	NECDVUAAESMEAO-REZTVBANSA-N	-2	3	405.281	3.170	50	30		HGEAHL
O=C([O-])c1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000018195652	560782330	/nfs/dbraw/zinc/78/23/30/560782330.db2.gz	HFOSOWGKKAJCLD-SFHVURJKSA-N	-2	3	401.422	3.428	50	30		HGEAHL
C#CCOc1c(Cl)cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OCC	ZINC000020060512	569018631	/nfs/dbraw/zinc/01/86/31/569018631.db2.gz	ACSDSZULKUQNKT-UHFFFAOYSA-N	-2	3	416.865	3.405	50	30		HGEAHL
O=C([O-])c1ccccc1[C@H]1c2c(=O)n(-c3ccccc3)[n-]c2NC2=C1C(=O)CCC2	ZINC000018195647	560782336	/nfs/dbraw/zinc/78/23/36/560782336.db2.gz	VECGPLMZOPYZOB-GOSISDBHSA-N	-2	3	401.422	3.428	50	30		HGEAHL
CNC(=O)N([O-])[C@@H]1N(/N=C/c2c([O-])ccc3ccccc32)C(=S)SC1(C)C	ZINC000004795087	559066295	/nfs/dbraw/zinc/06/62/95/559066295.db2.gz	CISJNYGNEQZDIY-VYXQJKENSA-N	-2	3	404.517	3.348	50	30		HGEAHL
C=CCN=C([S-])NN=Cc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000012374177	558391446	/nfs/dbraw/zinc/39/14/46/558391446.db2.gz	KOHGSMNUTHTLTN-WCSRMQSCSA-N	-3	3	409.103	3.018	50	30		HGEAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(C([O-])=C(C#N)c2ccccn2)cc1	ZINC000032682212	524643635	/nfs/dbraw/zinc/64/36/35/524643635.db2.gz	HQSXNRDQSBSSLR-QGZVFWFLSA-N	-2	3	407.451	3.381	50	30		HGEAHL
O=C([O-])c1ccccc1[C@@H]1c2c(=O)n(-c3ccccc3)[n-]c2NC2=C1C(=O)CCC2	ZINC000018195648	560782318	/nfs/dbraw/zinc/78/23/18/560782318.db2.gz	VECGPLMZOPYZOB-SFHVURJKSA-N	-2	3	401.422	3.428	50	30		HGEAHL
CCOc1ccc(-n2c([O-])c(C(=O)C=Cc3ccc(Cl)cc3)c(=O)[n-]c2=O)cc1	ZINC000009360286	571251490	/nfs/dbraw/zinc/25/14/90/571251490.db2.gz	BUOYLQMIFYYKCP-LFYBBSHMSA-N	-2	3	412.829	3.180	50	30		HGEAHL
COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc(Br)c1[O-]	ZINC000031843527	522007041	/nfs/dbraw/zinc/00/70/41/522007041.db2.gz	RMFUGFXURFTUKW-OCKHKDLRSA-N	-2	3	416.235	3.167	50	30		HGEAHL
O=C([O-])c1ccc([C@H]2c3c(=O)n(-c4ccccc4)[n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000018195650	560782348	/nfs/dbraw/zinc/78/23/48/560782348.db2.gz	HFOSOWGKKAJCLD-GOSISDBHSA-N	-2	3	401.422	3.428	50	30		HGEAHL
COc1cc(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1[O-]	ZINC000015018356	558702898	/nfs/dbraw/zinc/70/28/98/558702898.db2.gz	BBWZHIUFYAAITN-UFWORHAWSA-N	-2	3	413.235	3.429	50	30		HGEAHL
COc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)c([O-])c1	ZINC000027469956	523448917	/nfs/dbraw/zinc/44/89/17/523448917.db2.gz	YOKOZWUDXFQRLK-UFWORHAWSA-N	-2	3	413.235	3.429	50	30		HGEAHL
CCCC(=O)c1c(O)c(C)c([O-])c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c1O	ZINC000100067988	560053005	/nfs/dbraw/zinc/05/30/05/560053005.db2.gz	XRWVZSPWRNDJNS-UHFFFAOYSA-N	-2	3	418.442	3.459	50	30	biogenic,in-vitro	HGEAHL
C#CCOc1ccc(Br)cc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O	ZINC000006300066	568967417	/nfs/dbraw/zinc/96/74/17/568967417.db2.gz	SCLDPKUDOMETDO-UHFFFAOYSA-N	-2	3	417.263	3.116	50	30		HGEAHL
C=CCN1C(=O)C(=Cc2cc(Br)c([O-])c(OCC)c2)C(=O)[N-]C1=S	ZINC000033926133	518823458	/nfs/dbraw/zinc/82/34/58/518823458.db2.gz	JVCCBYLZIOGPFE-UXBLZVDNSA-N	-2	3	411.277	3.206	50	30		HGEAHL
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102046443	560805896	/nfs/dbraw/zinc/80/58/96/560805896.db2.gz	SDQFXHQCWWIPBX-GOSISDBHSA-N	-2	3	418.409	3.344	50	30		HGEAHL
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(\C)c2cc(Cl)cc(Cl)c2[O-])c1	ZINC000017091754	558820221	/nfs/dbraw/zinc/82/02/21/558820221.db2.gz	JQLBGVWYKUPQEY-DJKKODMXSA-N	-2	3	419.286	3.419	50	30		HGEAHL
C=CCN=C([S-])NN=Cc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000252477242	569288331	/nfs/dbraw/zinc/28/83/31/569288331.db2.gz	KOHGSMNUTHTLTN-UHFFFAOYSA-N	-3	3	409.103	3.018	50	30		HGEAHL
Cc1ccc2[nH]c3c(nc([O-])n(/N=C/c4cc(Br)ccc4[O-])c3=O)c2c1	ZINC000009066599	571218078	/nfs/dbraw/zinc/21/80/78/571218078.db2.gz	SSGLVKCEYDSQGG-DNTJNYDQSA-N	-2	3	413.231	3.242	50	30		HGEAHL
COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)cc(Br)c1[O-]	ZINC000027528225	521989784	/nfs/dbraw/zinc/98/97/84/521989784.db2.gz	PBPXXWRCYYKQTP-QGMBQPNBSA-N	-2	3	424.276	3.182	50	30		HGEAHL
C/C(=N\c1cnn(Cc2ccc(Cl)cc2Cl)c1)c1c([O-])[n-]c(=O)sc1=O	ZINC000101406653	560794386	/nfs/dbraw/zinc/79/43/86/560794386.db2.gz	MKRXTZMCAOYZSQ-DNTJNYDQSA-N	-2	3	411.270	3.195	50	30		HGEAHL
N#Cc1c(N)nc(SCC(=O)c2ccc([O-])c(O)c2)c(C#N)c1-c1ccc([O-])cc1	ZINC000019880132	569433035	/nfs/dbraw/zinc/43/30/35/569433035.db2.gz	YBZQMVDFRWVFTH-UHFFFAOYSA-N	-2	3	418.434	3.166	50	30		HGEAHL
COc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc(Br)c1[O-]	ZINC000015016129	558701868	/nfs/dbraw/zinc/70/18/68/558701868.db2.gz	YZHPJGQCBADWHK-UFWORHAWSA-N	-2	3	413.235	3.429	50	30		HGEAHL
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc([O-])cc3O)cc2)s1	ZINC000100817650	559269406	/nfs/dbraw/zinc/26/94/06/559269406.db2.gz	JYNYLHOEHVQGPH-VCHYOVAHSA-N	-2	3	404.473	3.063	50	30		HGEAHL
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3[O-])cc2)s1	ZINC000100817650	559269407	/nfs/dbraw/zinc/26/94/07/559269407.db2.gz	JYNYLHOEHVQGPH-VCHYOVAHSA-N	-2	3	404.473	3.063	50	30		HGEAHL
O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-]	ZINC000102046437	560805905	/nfs/dbraw/zinc/80/59/05/560805905.db2.gz	SDQFXHQCWWIPBX-SFHVURJKSA-N	-2	3	418.409	3.344	50	30		HGEAHL
C=CCn1c(Cc2csc(NC(=O)c3ccc(OC)cc3[O-])n2)n[n-]c1=S	ZINC000012930035	569024139	/nfs/dbraw/zinc/02/41/39/569024139.db2.gz	QAVZGVQYSWKUCL-UHFFFAOYSA-N	-2	3	403.489	3.140	50	30		HGEAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(C([O-])=C(C#N)c2ccccn2)cc1	ZINC000032682210	524645290	/nfs/dbraw/zinc/64/52/90/524645290.db2.gz	HQSXNRDQSBSSLR-KRWDZBQOSA-N	-2	3	407.451	3.381	50	30		HGEAHL