smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([O-])c1ccc2c(c1)N=c1cc3c(cc1N2)=Nc1cc(S(=O)(=O)[O-])ccc1N3	ZINC000100029693	557237857	/nfs/dbraw/zinc/23/78/57/557237857.db2.gz	VZRLPMQMLUKSEV-UHFFFAOYSA-N	-2	0	444.450	2.197	40	0	in-vitro	IEABRL
O=C([O-])CCCCCNC(=O)NCCCCCCNC(=O)NCCCCCC(=O)[O-]	ZINC000005368843	556048271	/nfs/dbraw/zinc/04/82/71/556048271.db2.gz	KJKBAJQIMNJHCD-UHFFFAOYSA-N	-2	0	430.546	2.435	40	0		IEABRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000016478727	556611159	/nfs/dbraw/zinc/61/11/59/556611159.db2.gz	IGULETHZKTWAKE-BGYRXZFFSA-N	-2	0	440.496	2.171	40	0		IEABRL
COc1cc(CC(CC(=O)c2ccc3c(c2)OCO3)(C(=O)[O-])C(=O)[O-])cc(OC)c1OC	ZINC000001667072	555708571	/nfs/dbraw/zinc/70/85/71/555708571.db2.gz	TUGBOVAAQXONAD-UHFFFAOYSA-N	-2	0	446.408	2.412	40	0		IEABRL
Cc1[n-]n(-c2cccc(C(=O)[O-])c2)c(=O)c1C=C1C(C)=NN(c2cccc(C(=O)[O-])c2)[C@H]1O	ZINC000013915055	556332156	/nfs/dbraw/zinc/33/21/56/556332156.db2.gz	KMFZHXPXAXGWSV-OLROSQPISA-N	-3	0	448.435	2.468	40	0		IEABRL
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408589061	555943407	/nfs/dbraw/zinc/94/34/07/555943407.db2.gz	CUNIVASWBCGNIK-CXUHLZMHSA-N	-2	0	440.408	2.340	40	0		IEABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000409127464	556965869	/nfs/dbraw/zinc/96/58/69/556965869.db2.gz	HNSSDIJLXNWGNZ-QDEBKDIKSA-N	-2	0	446.231	2.042	40	0		IEABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000409142358	556968053	/nfs/dbraw/zinc/96/80/53/556968053.db2.gz	YJJAOTVQDDPGKY-ONNFQVAWSA-N	-2	0	446.231	2.042	40	0		IEABRL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)n1	ZINC000003634316	557529235	/nfs/dbraw/zinc/52/92/35/557529235.db2.gz	HVEIJRPFCHFENC-OQUILHJVSA-N	-2	0	428.470	2.047	40	0		IEABRL
Cc1nc(N)[nH]c(=S)c1CCCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002036588	555728330	/nfs/dbraw/zinc/72/83/30/555728330.db2.gz	NBJWSTOWOSNFBZ-OAHLLOKOSA-N	-2	0	447.517	2.122	40	0		IEABRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C(=O)[O-])cc2)n1	ZINC000013465469	557321899	/nfs/dbraw/zinc/32/18/99/557321899.db2.gz	YRDYXRXWPWGRKW-JFTQMJAMSA-N	-2	0	442.497	2.356	40	0		IEABRL
CC1=NN(c2nc(N)nc([N-]S(=O)(=O)c3cc(C)c(Cl)cc3[S-])n2)C(C)(C)C1	ZINC000073351352	563172571	/nfs/dbraw/zinc/17/25/71/563172571.db2.gz	HVBITWNOVZCXAS-UHFFFAOYSA-N	-2	0	441.970	2.870	40	0		IEABRL
O=C([O-])CC[C@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)[O-]	ZINC000256028057	568663045	/nfs/dbraw/zinc/66/30/45/568663045.db2.gz	QTKNOJKBCBQEIX-KRWDZBQOSA-N	-2	0	425.393	2.273	40	0		IEABRL
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000028632055	568864571	/nfs/dbraw/zinc/86/45/71/568864571.db2.gz	FAMNZFYIOABJTD-UHFFFAOYSA-N	-2	0	439.496	2.443	40	0		IEABRL
COC(=O)C(=O)c1c([O-])c2c([n-]n(-c3ccccc3)c2=O)nc1-c1ccc(O)c(OC)c1	ZINC000005314712	556044741	/nfs/dbraw/zinc/04/47/41/556044741.db2.gz	HFUBSVFTVKKLFA-UHFFFAOYSA-N	-2	0	435.392	2.156	40	0		IEABRL
O=C([O-])[C@@H](c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000105692358	557144863	/nfs/dbraw/zinc/14/48/63/557144863.db2.gz	AISBDOYXQQYBGB-YZVOILCLSA-N	-2	0	427.457	2.231	40	0		IEABRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@H]3C(=O)[O-])cc2)n1	ZINC000217403970	557168947	/nfs/dbraw/zinc/16/89/47/557168947.db2.gz	YRDYXRXWPWGRKW-MJSCVDMRSA-N	-2	0	442.497	2.356	40	0		IEABRL
O=C([O-])CC[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)[O-]	ZINC000256028058	568663143	/nfs/dbraw/zinc/66/31/43/568663143.db2.gz	QTKNOJKBCBQEIX-QGZVFWFLSA-N	-2	0	425.393	2.273	40	0		IEABRL
Cc1[n-]n(-c2cccc(C(=O)[O-])c2)c(=O)c1C=C1C(C)=NN(c2cccc(C(=O)[O-])c2)[C@@H]1O	ZINC000013915057	556332252	/nfs/dbraw/zinc/33/22/52/556332252.db2.gz	KMFZHXPXAXGWSV-ZMUHTPIZSA-N	-3	0	448.435	2.468	40	0		IEABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000016310192	556599368	/nfs/dbraw/zinc/59/93/68/556599368.db2.gz	RJROKYUHCCCCIF-UHFFFAOYSA-N	-2	0	447.498	2.096	40	0		IEABRL
O=S(=O)([O-])CCCSc1nc2ccccc2nc1SCCCS(=O)(=O)[O-]	ZINC000003172560	569441266	/nfs/dbraw/zinc/44/12/66/569441266.db2.gz	PQPLOTWLZKADPI-UHFFFAOYSA-N	-2	0	438.574	2.370	40	0		IEABRL
Cc1nc(N)[nH]c(=S)c1CCCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001708333	555710243	/nfs/dbraw/zinc/71/02/43/555710243.db2.gz	NBJWSTOWOSNFBZ-HNNXBMFYSA-N	-2	0	447.517	2.122	40	0		IEABRL
O=C([O-])[C@@H](c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000105692353	557144887	/nfs/dbraw/zinc/14/48/87/557144887.db2.gz	AISBDOYXQQYBGB-ZRGWGRIASA-N	-2	0	427.457	2.231	40	0		IEABRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000108153486	569252450	/nfs/dbraw/zinc/25/24/50/569252450.db2.gz	SISRGVJIUVKXLN-LFYBBSHMSA-N	-2	0	434.788	2.067	40	0		IEABRL
O=C([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000016449385	569584049	/nfs/dbraw/zinc/58/40/49/569584049.db2.gz	IAYQKHVCTSVXIV-UHFFFAOYSA-N	-3	0	439.496	2.443	40	0		IEABRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCCCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000016478724	556611230	/nfs/dbraw/zinc/61/12/30/556611230.db2.gz	IGULETHZKTWAKE-WOJBJXKFSA-N	-2	0	440.496	2.171	40	0		IEABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000002085960	556758950	/nfs/dbraw/zinc/75/89/50/556758950.db2.gz	JWKHEYBKKYDHPM-WXRFYESLSA-N	-2	0	442.497	2.356	40	0		IEABRL
O=C([O-])[C@H](c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000036358204	556902267	/nfs/dbraw/zinc/90/22/67/556902267.db2.gz	AISBDOYXQQYBGB-DOXZYTNZSA-N	-2	0	427.457	2.231	40	0		IEABRL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)nc(C)n1	ZINC000039345289	557648214	/nfs/dbraw/zinc/64/82/14/557648214.db2.gz	JWKHEYBKKYDHPM-CFGMGRTJSA-N	-2	0	442.497	2.356	40	0		IEABRL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000016478721	556611202	/nfs/dbraw/zinc/61/12/02/556611202.db2.gz	IGULETHZKTWAKE-PMACEKPBSA-N	-2	0	440.496	2.171	40	0		IEABRL
O=C([O-])[C@H](c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21)N1CCOCC1	ZINC000036358203	556902376	/nfs/dbraw/zinc/90/23/76/556902376.db2.gz	AISBDOYXQQYBGB-VCBZYWHSSA-N	-2	0	427.457	2.231	40	0		IEABRL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)n1	ZINC000004022993	557530500	/nfs/dbraw/zinc/53/05/00/557530500.db2.gz	HVEIJRPFCHFENC-GFOFROLCSA-N	-2	0	428.470	2.047	40	0		IEABRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)n1	ZINC000039962430	557671327	/nfs/dbraw/zinc/67/13/27/557671327.db2.gz	YRDYXRXWPWGRKW-NONVJHHQSA-N	-2	0	442.497	2.356	40	0		IEABRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)n1	ZINC000039962431	557671397	/nfs/dbraw/zinc/67/13/97/557671397.db2.gz	YRDYXRXWPWGRKW-BODMPHMZSA-N	-2	0	442.497	2.356	40	0		IEABRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000107561188	569250446	/nfs/dbraw/zinc/25/04/46/569250446.db2.gz	PZEOIEFPSPZCIB-CXUHLZMHSA-N	-2	0	440.408	2.142	40	0		IEABRL