smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000033398523	518314838	/nfs/dbraw/zinc/31/48/38/518314838.db2.gz	OKCXOJINLJCMKU-DHDCSXOGSA-N	-1	2	499.273	3.675	50	30		JHEALM
CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)c1	ZINC000012342976	519735737	/nfs/dbraw/zinc/73/57/37/519735737.db2.gz	RGBGZWOXEWOEEX-ROJKJRQJSA-N	-1	2	467.507	3.524	50	30		JHEALM
CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)c1	ZINC000012342976	519735738	/nfs/dbraw/zinc/73/57/38/519735738.db2.gz	RGBGZWOXEWOEEX-ROJKJRQJSA-N	-1	2	467.507	3.524	50	30		JHEALM
CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CC)cc1	ZINC000009601152	521463018	/nfs/dbraw/zinc/46/30/18/521463018.db2.gz	CZKBUKCGSVGRJN-LIJORCRASA-N	-1	2	469.519	3.542	50	30		JHEALM
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CC)cc1	ZINC000009601152	521463033	/nfs/dbraw/zinc/46/30/33/521463033.db2.gz	CZKBUKCGSVGRJN-LIJORCRASA-N	-1	2	469.519	3.542	50	30		JHEALM
O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)cc1	ZINC000006460111	554542173	/nfs/dbraw/zinc/54/21/73/554542173.db2.gz	YYHREMCVRFJEFP-HXUWFJFHSA-N	-1	2	454.435	3.524	50	30		JHEALM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000022215830	519125599	/nfs/dbraw/zinc/12/55/99/519125599.db2.gz	LOJUYMJNZZGFNC-UDWIEESQSA-N	-1	2	478.501	3.560	50	30		JHEALM
C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000033398551	518317838	/nfs/dbraw/zinc/31/78/38/518317838.db2.gz	XCTASCWOQNQLRO-YBEGLDIGSA-N	-1	2	468.849	3.956	50	30		JHEALM
CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CC)cc1	ZINC000013879982	555638556	/nfs/dbraw/zinc/63/85/56/555638556.db2.gz	CZKBUKCGSVGRJN-AIUXHPFZSA-N	-1	2	469.519	3.542	50	30		JHEALM
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CC)cc1	ZINC000013879982	555638560	/nfs/dbraw/zinc/63/85/60/555638560.db2.gz	CZKBUKCGSVGRJN-AIUXHPFZSA-N	-1	2	469.519	3.542	50	30		JHEALM
COC(=O)C[C@@H](c1ccsc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccsc2)C(=O)C1=O	ZINC000218079578	569882660	/nfs/dbraw/zinc/88/26/60/569882660.db2.gz	URUKTTLKBTYEFK-OKILXGFUSA-N	-1	2	476.528	3.579	50	30	biogenic	JHEALM
COC(=O)C[C@@H](c1ccsc1)C1C(=O)C(=O)C([C@H](CC(=O)OC)c2ccsc2)=C([O-])C1=O	ZINC000218079578	569882661	/nfs/dbraw/zinc/88/26/61/569882661.db2.gz	URUKTTLKBTYEFK-OKILXGFUSA-N	-1	2	476.528	3.579	50	30	biogenic	JHEALM
CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)c1	ZINC000012378781	519735781	/nfs/dbraw/zinc/73/57/81/519735781.db2.gz	RGBGZWOXEWOEEX-XIMCHAMWSA-N	-1	2	467.507	3.524	50	30		JHEALM
CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)S2)c1	ZINC000012378781	519735784	/nfs/dbraw/zinc/73/57/84/519735784.db2.gz	RGBGZWOXEWOEEX-XIMCHAMWSA-N	-1	2	467.507	3.524	50	30		JHEALM
O=C1c2ccc(O)c(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1ccccc1F	ZINC000217538186	569880279	/nfs/dbraw/zinc/88/02/79/569880279.db2.gz	AEKRMEWPRQCBDC-GALHACMUSA-N	-1	2	458.489	3.929	50	30		JHEALM
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000009259985	519124497	/nfs/dbraw/zinc/12/44/97/519124497.db2.gz	LIDOGZQPKWMGHK-ZDLGFXPLSA-N	-1	2	498.919	3.905	50	30		JHEALM
CC(C)C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCC(C)C)C(F)(F)F	ZINC000102055329	569809250	/nfs/dbraw/zinc/80/92/50/569809250.db2.gz	JXYSTQJBVWUNTR-LBPRGKRZSA-N	-1	2	466.316	3.639	50	30		JHEALM
COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C2=O)cc1	ZINC000217538750	569880228	/nfs/dbraw/zinc/88/02/28/569880228.db2.gz	IPJONUOGMNCCPI-ROSLMWAESA-N	-1	2	498.535	3.576	50	30		JHEALM
C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000027532571	556292858	/nfs/dbraw/zinc/29/28/58/556292858.db2.gz	OPFGBABHBNXJGP-XDHOZWIPSA-N	-1	2	464.474	3.956	50	30		JHEALM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000009311100	519125444	/nfs/dbraw/zinc/12/54/44/519125444.db2.gz	OAOWOJLWEZHCCY-UDWIEESQSA-N	-1	2	478.501	3.560	50	30		JHEALM
O=C1c2ccccc2C(=O)C(/N=C/c2cc([N+](=O)[O-])ccc2O)=C1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000009183442	527129243	/nfs/dbraw/zinc/12/92/43/527129243.db2.gz	QZCNBQAAUIFJTJ-KOZSXFMUSA-N	-1	2	486.396	3.743	50	30		JHEALM
O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)cc1	ZINC000006460130	554542468	/nfs/dbraw/zinc/54/24/68/554542468.db2.gz	YYHREMCVRFJEFP-FQEVSTJZSA-N	-1	2	454.435	3.524	50	30		JHEALM
CC(C)C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCC(C)C)C(F)(F)F	ZINC000102055333	569809213	/nfs/dbraw/zinc/80/92/13/569809213.db2.gz	JXYSTQJBVWUNTR-GFCCVEGCSA-N	-1	2	466.316	3.639	50	30		JHEALM