smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384447	560717715	/nfs/dbraw/zinc/71/77/15/560717715.db2.gz	CBKVXVRNWIBJIZ-FOKLQQMPSA-N	-2	0	409.394	4.323	40	30		HIEBRL
COC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000059247828	568703185	/nfs/dbraw/zinc/70/31/85/568703185.db2.gz	JCQKNMDEXSKJSK-WYMPLXKRSA-N	-2	0	420.421	4.028	40	30		HIEBRL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cccc([N+](=O)[O-])c2[O-])cc1	ZINC000016920303	558809176	/nfs/dbraw/zinc/80/91/76/558809176.db2.gz	UBRDMOCDVXLYGB-BKUYFWCQSA-N	-2	0	411.439	4.160	40	30		HIEBRL
Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408821207	560645501	/nfs/dbraw/zinc/64/55/01/560645501.db2.gz	DRDHVCOEVXQZOQ-MYKKPKGFSA-N	-3	0	420.421	4.248	40	30		HIEBRL
Cc1cc(/C=N\c2ccc(N(C)C)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408851503	560647266	/nfs/dbraw/zinc/64/72/66/560647266.db2.gz	KUPDGPPPYWGVLK-CFRMEGHHSA-N	-2	0	405.454	4.307	40	30		HIEBRL
COc1cc(/C=N/c2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408965597	560659113	/nfs/dbraw/zinc/65/91/13/560659113.db2.gz	JDIOMLSFNCROBM-ZMOGYAJESA-N	-2	0	405.406	4.421	40	30		HIEBRL
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408855144	560647744	/nfs/dbraw/zinc/64/77/44/560647744.db2.gz	CNEDMNKGMNLPSV-BHGWPJFGSA-N	-3	0	420.421	4.248	40	30		HIEBRL
COc1cccc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187852	560688007	/nfs/dbraw/zinc/68/80/07/560688007.db2.gz	VBVVUABLWXWTKR-FSJBWODESA-N	-2	0	422.393	4.337	40	30		HIEBRL
CCCCCCCCCCCCCCS(=O)(=O)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100934065	559141945	/nfs/dbraw/zinc/14/19/45/559141945.db2.gz	UGWOUQKYEACGSW-UHFFFAOYSA-N	-2	0	421.600	4.269	40	30		HIEBRL
Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408816396	560644467	/nfs/dbraw/zinc/64/44/67/560644467.db2.gz	JOQQMQXLQSSTAS-JJFYIABZSA-N	-2	0	407.382	4.149	40	30		HIEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N/c2c(Br)cc([O-])cc2Br)c1	ZINC000038162396	569362598	/nfs/dbraw/zinc/36/25/98/569362598.db2.gz	LQLMIDNSZFGTJZ-OMCISZLKSA-N	-2	0	416.025	4.282	40	30		HIEBRL
Cc1oc(/N=C/c2cc(Br)c([O-])c(Br)c2[O-])c(C#N)c1C	ZINC000409085888	560674233	/nfs/dbraw/zinc/67/42/33/560674233.db2.gz	TWPXTJBOLRFUIH-BLLMUTORSA-N	-2	0	414.053	4.455	40	30		HIEBRL
COC(=O)c1ccccc1/N=C\c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C	ZINC000408843184	560646749	/nfs/dbraw/zinc/64/67/49/560646749.db2.gz	DXVJUDIWVCVWPX-MSXFZWOLSA-N	-2	0	420.421	4.028	40	30		HIEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Br)c([O-])c(Br)c2)c1	ZINC000038182137	568486595	/nfs/dbraw/zinc/48/65/95/568486595.db2.gz	PSJVHMXNWVHAGN-OMCISZLKSA-N	-2	0	416.025	4.282	40	30		HIEBRL
O=[N+]([O-])c1cc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)c([O-])c([N+](=O)[O-])c1[O-]	ZINC000003112940	568856346	/nfs/dbraw/zinc/85/63/46/568856346.db2.gz	CMEXZRLGVVYVFJ-UFFVCSGVSA-N	-2	0	419.353	4.208	40	30		HIEBRL
COc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Br)c1O	ZINC000137892909	569363103	/nfs/dbraw/zinc/36/31/03/569363103.db2.gz	QYQGDMLNPRUDLL-QRIYPMNQSA-N	-2	0	411.302	4.038	40	30		HIEBRL
COc1ccc(C/N=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000408859345	560647884	/nfs/dbraw/zinc/64/78/84/560647884.db2.gz	WAAXMBHZZIFTPS-CFRMEGHHSA-N	-2	0	406.438	4.118	40	30		HIEBRL
Cc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059302069	568704952	/nfs/dbraw/zinc/70/49/52/568704952.db2.gz	NHOLYWPPIBITKC-FOKLQQMPSA-N	-2	0	421.409	4.458	40	30		HIEBRL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1	ZINC000004809347	557599726	/nfs/dbraw/zinc/59/97/26/557599726.db2.gz	UBRDMOCDVXLYGB-FYJGNVAPSA-N	-2	0	411.439	4.160	40	30		HIEBRL
COc1cc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408860287	560647988	/nfs/dbraw/zinc/64/79/88/560647988.db2.gz	ZXCUYWGNIWJQTR-FSJBWODESA-N	-2	0	422.393	4.337	40	30		HIEBRL
COc1cc(/C=N/c2ccc(C(=O)[O-])cc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059250271	568703487	/nfs/dbraw/zinc/70/34/87/568703487.db2.gz	PGVFSRIYZUVKSP-ZMOGYAJESA-N	-2	0	405.406	4.421	40	30		HIEBRL
COc1cc(/C=N/c2cccc(C(=O)[O-])c2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059678827	568709885	/nfs/dbraw/zinc/70/98/85/568709885.db2.gz	IGCKUDCBRUYUGK-ZMOGYAJESA-N	-2	0	405.406	4.421	40	30		HIEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N/CCCCCC/N=C\c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000008618766	527369548	/nfs/dbraw/zinc/36/95/48/527369548.db2.gz	KBFXULVQYYEXBE-VOKWCDJLSA-N	-2	0	414.418	4.013	40	30		HIEBRL
COc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408850407	560647223	/nfs/dbraw/zinc/64/72/23/560647223.db2.gz	NDIKWCIVLFIEMC-MSXFZWOLSA-N	-2	0	421.405	4.127	40	30		HIEBRL
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408855459	560647756	/nfs/dbraw/zinc/64/77/56/560647756.db2.gz	FGBFMTMGHSEEEQ-BHGWPJFGSA-N	-3	0	420.421	4.248	40	30		HIEBRL
O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccc(/C=N/c3cc([N+](=O)[O-])ccc3[O-])cc2)c1	ZINC000001644610	527368906	/nfs/dbraw/zinc/36/89/06/527368906.db2.gz	KQNVPCLMARLCKC-XHQRYOPUSA-N	-2	0	406.354	4.415	40	30		HIEBRL
Cc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408812396	560644211	/nfs/dbraw/zinc/64/42/11/560644211.db2.gz	OPYILNCRRVDCBL-KSEXSDGBSA-N	-2	0	421.409	4.458	40	30		HIEBRL
COC(=O)c1cccc(/N=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)c1	ZINC000408858633	560647461	/nfs/dbraw/zinc/64/74/61/560647461.db2.gz	ZQYSJYDCACPVLJ-MSXFZWOLSA-N	-2	0	420.421	4.028	40	30		HIEBRL
Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408859349	560647867	/nfs/dbraw/zinc/64/78/67/560647867.db2.gz	WCCIYSLKIGVYHO-JJFYIABZSA-N	-2	0	407.382	4.149	40	30		HIEBRL
COc1cc(/C=N/c2cccc(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408968466	560659501	/nfs/dbraw/zinc/65/95/01/560659501.db2.gz	ZBOXHHCBHAMJKQ-ZMOGYAJESA-N	-2	0	405.406	4.421	40	30		HIEBRL
COc1cccc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186746	560689034	/nfs/dbraw/zinc/68/90/34/560689034.db2.gz	HJBCGGINMGBTKC-MSXFZWOLSA-N	-2	0	421.405	4.127	40	30		HIEBRL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000100815837	568733169	/nfs/dbraw/zinc/73/31/69/568733169.db2.gz	PBJXQBWHPFNLPH-FYJGNVAPSA-N	-2	0	411.439	4.160	40	30		HIEBRL
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000003122907	557448566	/nfs/dbraw/zinc/44/85/66/557448566.db2.gz	GTAVCIBREOKYQJ-XHQRYOPUSA-N	-2	0	406.354	4.415	40	30		HIEBRL
CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000100924261	559141785	/nfs/dbraw/zinc/14/17/85/559141785.db2.gz	XCJGHFFHUXBZBJ-KRWDZBQOSA-N	-2	0	408.495	4.333	40	30		HIEBRL
COc1cc(/C=N/Cc2ccc(C(=O)[O-])cc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408852313	560646849	/nfs/dbraw/zinc/64/68/49/560646849.db2.gz	SIYIATXSAMKNLL-AFUMVMLFSA-N	-2	0	419.433	4.290	40	30		HIEBRL
CC(=O)c1cccc(N=Cc2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)c1	ZINC000059248426	568703149	/nfs/dbraw/zinc/70/31/49/568703149.db2.gz	FQHZUOJGJWINDO-WYMPLXKRSA-N	-2	0	404.422	4.444	40	30		HIEBRL
COc1cccc(/C=N/c2ccc(C(=O)[O-])cc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187469	560688014	/nfs/dbraw/zinc/68/80/14/560688014.db2.gz	QVVVDNNENRDUPG-ZMOGYAJESA-N	-2	0	405.406	4.421	40	30		HIEBRL
COc1cc(/C=N/c2cccc(C(=O)[O-])c2C)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384877	560717718	/nfs/dbraw/zinc/71/77/18/560717718.db2.gz	GRCBGZRUWDGOJY-FOKLQQMPSA-N	-2	0	409.394	4.323	40	30		HIEBRL
CCCCCCCCCCCC(=O)N[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000100924262	559141769	/nfs/dbraw/zinc/14/17/69/559141769.db2.gz	XCJGHFFHUXBZBJ-QGZVFWFLSA-N	-2	0	408.495	4.333	40	30		HIEBRL
CC(=O)Nc1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000059302168	568705105	/nfs/dbraw/zinc/70/51/05/568705105.db2.gz	DQGVZEBRLCRJMU-WYMPLXKRSA-N	-2	0	419.437	4.200	40	30		HIEBRL
CC(=O)c1ccc(N=Cc2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000059679127	568709888	/nfs/dbraw/zinc/70/98/88/568709888.db2.gz	VJINLMBJEPWHCF-WYMPLXKRSA-N	-2	0	404.422	4.444	40	30		HIEBRL
COc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408968465	560659517	/nfs/dbraw/zinc/65/95/17/560659517.db2.gz	ZBMATMBOUMTEHN-MSXFZWOLSA-N	-2	0	421.405	4.127	40	30		HIEBRL
O=C1C=C/C(=C(/c2ccc([O-])c(Cl)c2)c2ccccc2S(=O)(=O)[O-])C=C1Cl	ZINC000016448889	569051719	/nfs/dbraw/zinc/05/17/19/569051719.db2.gz	QXTPRQZMDKBTAI-XDHOZWIPSA-N	-2	0	423.273	4.356	40	30	in-vitro	HIEBRL
O=C([O-])c1cc(NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3[O-])o2)ccc1Cl	ZINC000035188786	526347607	/nfs/dbraw/zinc/34/76/07/526347607.db2.gz	ZOTIDUJKIOHJCQ-AWQFTUOYSA-N	-2	0	401.762	4.358	40	30		HIEBRL
COc1cccc(/C=N/c2cccc(C(=O)[O-])c2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187192	560687921	/nfs/dbraw/zinc/68/79/21/560687921.db2.gz	NESFGOQMGYLSJG-ZMOGYAJESA-N	-2	0	405.406	4.421	40	30		HIEBRL
COc1cccc(/C=N/Cc2ccc(C(=O)[O-])cc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186488	560689083	/nfs/dbraw/zinc/68/90/83/560689083.db2.gz	CRWKCQBSFGXDQR-AFUMVMLFSA-N	-2	0	419.433	4.290	40	30		HIEBRL
O=[N+]([O-])c1cccc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000038162392	569362589	/nfs/dbraw/zinc/36/25/89/569362589.db2.gz	SGRGNHSOJLTXFU-OMCISZLKSA-N	-2	0	416.025	4.282	40	30		HIEBRL
[N-]=[N+]=Nc1ccc(C=Cc2ccc(N=[N+]=[N-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000031302701	526390807	/nfs/dbraw/zinc/39/08/07/526390807.db2.gz	XHPWRTXYJFNZAW-OWOJBTEDSA-N	-2	0	422.404	4.234	40	30		HIEBRL
O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc(O)c(C(=O)[O-])c3)c3ccccc32)o1	ZINC000408542240	557360080	/nfs/dbraw/zinc/36/00/80/557360080.db2.gz	KBELLDIYBUARCM-RMORIDSASA-N	-2	0	404.378	4.135	40	30		HIEBRL
O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccc(/C=N\c3cc([N+](=O)[O-])ccc3[O-])cc2)c1	ZINC000016997814	558811488	/nfs/dbraw/zinc/81/14/88/558811488.db2.gz	KQNVPCLMARLCKC-ZCJKAFFOSA-N	-2	0	406.354	4.415	40	30		HIEBRL
Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408855050	560647734	/nfs/dbraw/zinc/64/77/34/560647734.db2.gz	CTYNEDDNDPYCOA-KSEXSDGBSA-N	-2	0	421.409	4.458	40	30		HIEBRL
O=[N+]([O-])c1cccc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000038182134	569362572	/nfs/dbraw/zinc/36/25/72/569362572.db2.gz	PNAXCPXTVKYILF-OMCISZLKSA-N	-2	0	416.025	4.282	40	30		HIEBRL
CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OCC(=O)[O-])c2)cc1	ZINC000028352181	519008639	/nfs/dbraw/zinc/00/86/39/519008639.db2.gz	QXEXDXKAAURLOF-UUYOSTAYSA-N	-2	0	410.499	4.251	40	30		HIEBRL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000016310604	558785328	/nfs/dbraw/zinc/78/53/28/558785328.db2.gz	PBJXQBWHPFNLPH-BKUYFWCQSA-N	-2	0	411.439	4.160	40	30		HIEBRL
COc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409386167	560719839	/nfs/dbraw/zinc/71/98/39/560719839.db2.gz	RAARPCSZHVGTAJ-KSEXSDGBSA-N	-2	0	409.394	4.323	40	30		HIEBRL
O=[N+]([O-])c1ccc([O-])c(/N=C\c2ccc(/C=N\c3cc([N+](=O)[O-])ccc3[O-])cc2)c1	ZINC000104144417	559158404	/nfs/dbraw/zinc/15/84/04/559158404.db2.gz	KQNVPCLMARLCKC-IINORCHSSA-N	-2	0	406.354	4.415	40	30		HIEBRL