smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000102535104	130189731	/nfs/dbraw/zinc/18/97/31/130189731.db2.gz	AIOUCPAKLXVZIR-UGUGFTGJSA-N	1	0	468.550	3.476	10	30		JGEERO
CS(=O)(=O)Nc1ccc2c(c1)[C@@H](O)CC1(CC[NH+]([C@H]3CCc4cc(C#N)ccc4C3)CC1)O2	ZINC000006013390	562936374	/nfs/dbraw/zinc/93/63/74/562936374.db2.gz	NIYGLRKUBPNXQS-GMAHTHKFSA-N	1	0	467.591	3.138	10	30	in-vivo	JGEERO
CS(=O)(=O)Nc1ccc2c(c1)[C@@H](O)CC1(CC[NH+]([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2	ZINC000013489964	562969084	/nfs/dbraw/zinc/96/90/84/562969084.db2.gz	NIYGLRKUBPNXQS-GGAORHGYSA-N	1	0	467.591	3.138	10	30	in-vivo	JGEERO
C=CC[N@@H+]1C[C@H](C(=O)N(CCC[N+](C)(C)[O-])C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000077285155	569705316	/nfs/dbraw/zinc/70/53/16/569705316.db2.gz	MWKMKARCRODSLP-KJXAQDMKSA-N	1	0	467.614	3.207	10	30	in-vitro	JGEERO
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2ccccc2OC)OCO3)C1	ZINC000254391911	717170592	/nfs/dbraw/zinc/17/05/92/717170592.db2.gz	DLCGTRRSJFARFD-RASRKNKNSA-N	1	0	454.499	3.004	10	30		JGEERO
CCOc1ccc(/C=C\C(=O)c2c3c(c(OC)c4c2CC[N@@+](C)(CC(=O)OC)C4)OCO3)cc1OC	ZINC000254442370	717170668	/nfs/dbraw/zinc/17/06/68/717170668.db2.gz	XZJFUHGPHLJXLY-QPNHNCKLSA-N	1	0	498.552	3.403	10	30		JGEERO
COc1ccccc1[C@@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000102527336	130179494	/nfs/dbraw/zinc/17/94/94/130179494.db2.gz	SPIHLWIPOAMLOR-UGUGFTGJSA-N	1	0	460.534	3.173	10	30		JGEERO
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2cccc(OC)c2)OCO3)C1	ZINC000254443518	717170666	/nfs/dbraw/zinc/17/06/66/717170666.db2.gz	PUHLJWSHZZYPOK-UHKPCRMSSA-N	1	0	454.499	3.004	10	30		JGEERO
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2cc(OC)ccc2OC)OCO3)C1	ZINC000254532646	717170645	/nfs/dbraw/zinc/17/06/45/717170645.db2.gz	HYDBVERIPJGJBI-SDLDTYNGSA-N	1	0	484.525	3.013	10	30		JGEERO
CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+]([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2	ZINC000003805078	562928531	/nfs/dbraw/zinc/92/85/31/562928531.db2.gz	NIYGLRKUBPNXQS-FYYLOGMGSA-N	1	0	467.591	3.138	10	30	in-vivo	JGEERO
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000102513102	130166768	/nfs/dbraw/zinc/16/67/68/130166768.db2.gz	HTYJWCYBRGFZCE-UGUGFTGJSA-N	1	0	490.560	3.181	10	30		JGEERO
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102536040	130190622	/nfs/dbraw/zinc/19/06/22/130190622.db2.gz	SKNJMVRUSLVDRL-MYXKAAJQSA-N	1	0	490.560	3.181	10	30		JGEERO
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102536049	130190548	/nfs/dbraw/zinc/19/05/48/130190548.db2.gz	SKNJMVRUSLVDRL-QQYUXEJHSA-N	1	0	490.560	3.181	10	30		JGEERO
CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+]([C@H]3CCc4cc(C#N)ccc4C3)CC1)O2	ZINC000013489963	562969086	/nfs/dbraw/zinc/96/90/86/562969086.db2.gz	NIYGLRKUBPNXQS-JTHBVZDNSA-N	1	0	467.591	3.138	10	30	in-vivo	JGEERO
C[C@@H]1CC(=O)NN=C1c1ccc(NCC(C)(C)[NH2+]C[C@@H](O)COc2cc(Cl)ccc2C#N)cc1	ZINC000013883249	563004186	/nfs/dbraw/zinc/00/41/86/563004186.db2.gz	SHAJOALCPZUGLR-IIBYNOLFSA-N	1	0	484.000	3.292	10	30	investigational	JGEERO
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102502699	130156340	/nfs/dbraw/zinc/15/63/40/130156340.db2.gz	OOWRDZAKYPFMJG-QQYUXEJHSA-N	1	0	490.560	3.181	10	30		JGEERO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c1	ZINC000102737990	130282781	/nfs/dbraw/zinc/28/27/81/130282781.db2.gz	LGJXBWSOQZHIRP-HQMFNGAOSA-N	1	0	459.340	3.441	10	30		JGEERO
CCOc1ccc(/C=C\C(=O)c2c3c(c(OC)c4c2CC[N@+](C)(CC(=O)OC)C4)OCO3)cc1OC	ZINC000254442366	717170641	/nfs/dbraw/zinc/17/06/41/717170641.db2.gz	XZJFUHGPHLJXLY-HAGOTVNUSA-N	1	0	498.552	3.403	10	30		JGEERO
C[C@H]1CC(=O)NN=C1c1ccc(NCC(C)(C)[NH2+]C[C@H](O)COc2cc(Cl)ccc2C#N)cc1	ZINC000013883251	563004209	/nfs/dbraw/zinc/00/42/09/563004209.db2.gz	SHAJOALCPZUGLR-KKSFZXQISA-N	1	0	484.000	3.292	10	30	investigational	JGEERO
C=CC[N@@H+]1C[C@H](C(=O)N(CCC[N+](C)(C)[O-])C(=O)NCC)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000575627208	717184167	/nfs/dbraw/zinc/18/41/67/717184167.db2.gz	PVSISCRNUVGVEK-UNWVZKJWSA-O	1	0	468.622	3.098	10	30		JGEERO
COc1ccc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102502691	130156407	/nfs/dbraw/zinc/15/64/07/130156407.db2.gz	OOWRDZAKYPFMJG-MYXKAAJQSA-N	1	0	490.560	3.181	10	30		JGEERO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2	ZINC000014733005	519289917	/nfs/dbraw/zinc/28/99/17/519289917.db2.gz	RMFZBWKCEZZXPE-JOCHJYFZSA-N	1	0	480.678	3.453	10	30		JGEERO
C[C@@H]1CC(=O)NN=C1c1ccc(NCC(C)(C)[NH2+]C[C@H](O)COc2cc(Cl)ccc2C#N)cc1	ZINC000003775281	562927739	/nfs/dbraw/zinc/92/77/39/562927739.db2.gz	SHAJOALCPZUGLR-IERDGZPVSA-N	1	0	484.000	3.292	10	30	investigational	JGEERO
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2ccccc2OC)OCO3)C1	ZINC000254391910	717170663	/nfs/dbraw/zinc/17/06/63/717170663.db2.gz	DLCGTRRSJFARFD-IMHHWWNFSA-N	1	0	454.499	3.004	10	30		JGEERO
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102489761	130143239	/nfs/dbraw/zinc/14/32/39/130143239.db2.gz	AQKFYUGDMNALEK-FEYWKWKCSA-N	1	0	460.534	3.173	10	30		JGEERO
COc1ccccc1[C@H]1C(C(=O)c2cnn(-c3ccccc3)c2C)=C(O)C(=O)N1CC[NH+](C)C	ZINC000102527331	130179665	/nfs/dbraw/zinc/17/96/65/130179665.db2.gz	SPIHLWIPOAMLOR-FEYWKWKCSA-N	1	0	460.534	3.173	10	30		JGEERO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2	ZINC000014733004	519289527	/nfs/dbraw/zinc/28/95/27/519289527.db2.gz	RMFZBWKCEZZXPE-QFIPXVFZSA-N	1	0	480.678	3.453	10	30		JGEERO
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2cccc(OC)c2)OCO3)C1	ZINC000254443517	717170639	/nfs/dbraw/zinc/17/06/39/717170639.db2.gz	PUHLJWSHZZYPOK-LNCAXPMHSA-N	1	0	454.499	3.004	10	30		JGEERO
COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2ccc(OC)cc2)OCO3)C1	ZINC000254350162	717170656	/nfs/dbraw/zinc/17/06/56/717170656.db2.gz	JNIQKAMZVVFCTH-RELALGRQSA-N	1	0	454.499	3.004	10	30		JGEERO
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2ccc(OC)cc2)OCO3)C1	ZINC000254350154	717170712	/nfs/dbraw/zinc/17/07/12/717170712.db2.gz	JNIQKAMZVVFCTH-PNBGDMMNSA-N	1	0	454.499	3.004	10	30		JGEERO
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102489768	130143148	/nfs/dbraw/zinc/14/31/48/130143148.db2.gz	AQKFYUGDMNALEK-UGUGFTGJSA-N	1	0	460.534	3.173	10	30		JGEERO
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000102513091	130166784	/nfs/dbraw/zinc/16/67/84/130166784.db2.gz	HTYJWCYBRGFZCE-FEYWKWKCSA-N	1	0	490.560	3.181	10	30		JGEERO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c1	ZINC000102737985	130282929	/nfs/dbraw/zinc/28/29/29/130282929.db2.gz	LGJXBWSOQZHIRP-LAFOYAEKSA-N	1	0	459.340	3.441	10	30		JGEERO
C[C@H]1CC(=O)NN=C1c1ccc(NCC(C)(C)[NH2+]C[C@@H](O)COc2cc(Cl)ccc2C#N)cc1	ZINC000013883250	563004228	/nfs/dbraw/zinc/00/42/28/563004228.db2.gz	SHAJOALCPZUGLR-HRAATJIYSA-N	1	0	484.000	3.292	10	30	investigational	JGEERO
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000102535097	130189869	/nfs/dbraw/zinc/18/98/69/130189869.db2.gz	AIOUCPAKLXVZIR-FEYWKWKCSA-N	1	0	468.550	3.476	10	30		JGEERO
COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C\c2cc(OC)ccc2OC)OCO3)C1	ZINC000254532639	717170654	/nfs/dbraw/zinc/17/06/54/717170654.db2.gz	HYDBVERIPJGJBI-LFFZWXJASA-N	1	0	484.525	3.013	10	30		JGEERO