smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	ZINC000004019699	562931882	/nfs/dbraw/zinc/93/18/82/562931882.db2.gz	GUXHBMASAHGULD-SEYHBJAFSA-N	-1	0	464.858	0.108	10	30	in-vitro	JCEERM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12	ZINC000004217155	194385175	/nfs/dbraw/zinc/38/51/75/194385175.db2.gz	PHMPSHIUYYLXKR-UVPAEMEASA-N	-1	0	459.411	0.029	10	30	in-man	JCEERM
[N-]=[N+]=Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000008195608	562938933	/nfs/dbraw/zinc/93/89/33/562938933.db2.gz	POHHFIIXXRDDJW-STQMWFEESA-N	-1	0	466.476	0.422	10	30	aggregator,in-vitro	JCEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	ZINC000011616741	522092202	/nfs/dbraw/zinc/09/22/02/522092202.db2.gz	CYDMQBQPVICBEU-MAJAWSPOSA-N	-1	0	478.885	0.439	10	30		JCEERM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12	ZINC000013719769	562984677	/nfs/dbraw/zinc/98/46/77/562984677.db2.gz	FMTDIUIBLCQGJB-KXPGYZOPSA-N	-1	0	464.858	0.265	10	30		JCEERM
CN(C)c1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000013736628	555606384	/nfs/dbraw/zinc/60/63/84/555606384.db2.gz	OKFZIWLJQFWHMA-SEEQWMCZSA-N	-1	0	457.483	0.187	10	30	in-vitro	JCEERM
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000013783448	562992844	/nfs/dbraw/zinc/99/28/44/562992844.db2.gz	GGQJXCQBBONZFX-MLIDHKFDSA-N	-1	0	476.869	0.216	10	30		JCEERM
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000016186303	522239121	/nfs/dbraw/zinc/23/91/21/522239121.db2.gz	DYKFCLLONBREIL-MJPDVNATSA-N	-1	0	457.483	0.187	10	30	in-vitro	JCEERM
CN(C)c1ccc(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000016186307	522237700	/nfs/dbraw/zinc/23/77/00/522237700.db2.gz	DYKFCLLONBREIL-HZPWUIJBSA-N	-1	0	457.483	0.187	10	30		JCEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000016916308	556180127	/nfs/dbraw/zinc/18/01/27/556180127.db2.gz	CYDMQBQPVICBEU-JOZRMTHFSA-N	-1	0	478.885	0.439	10	30		JCEERM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000016916314	556180025	/nfs/dbraw/zinc/18/00/25/556180025.db2.gz	CYDMQBQPVICBEU-VUAWCVDCSA-N	-1	0	478.885	0.439	10	30		JCEERM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	ZINC000016916326	556180017	/nfs/dbraw/zinc/18/00/17/556180017.db2.gz	CYDMQBQPVICBEU-LQFIOAADSA-N	-1	0	478.885	0.439	10	30		JCEERM
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)O1	ZINC000035079663	563118946	/nfs/dbraw/zinc/11/89/46/563118946.db2.gz	UPNOFARSRPSEFA-YNEHKIRRSA-N	-1	0	450.433	0.029	10	30		JCEERM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)C[C@H]1O	ZINC000035079673	563118952	/nfs/dbraw/zinc/11/89/52/563118952.db2.gz	YBZCASUHULQPTN-DKRRZFASSA-N	-1	0	450.433	0.029	10	30		JCEERM
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000036385180	563128582	/nfs/dbraw/zinc/12/85/82/563128582.db2.gz	GGQJXCQBBONZFX-DZZAAQMJSA-N	-1	0	476.869	0.216	10	30		JCEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000044019563	522092188	/nfs/dbraw/zinc/09/21/88/522092188.db2.gz	CYDMQBQPVICBEU-YAQYVQAYSA-N	-1	0	478.885	0.439	10	30		JCEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	ZINC000044019569	522091130	/nfs/dbraw/zinc/09/11/30/522091130.db2.gz	CYDMQBQPVICBEU-VAJFKEFZSA-N	-1	0	478.885	0.439	10	30		JCEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@H]12	ZINC000044963024	522091192	/nfs/dbraw/zinc/09/11/92/522091192.db2.gz	CYDMQBQPVICBEU-GYLUJDMLSA-N	-1	0	478.885	0.439	10	30		JCEERM
CCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000077292381	569705539	/nfs/dbraw/zinc/70/55/39/569705539.db2.gz	NZYQBUHFIHFYPU-LRSHKJBPSA-N	-1	0	471.510	0.577	10	30	in-vitro	JCEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000086860183	569717859	/nfs/dbraw/zinc/71/78/59/569717859.db2.gz	CYDMQBQPVICBEU-VGHGHDGYSA-N	-1	0	478.885	0.439	10	30		JCEERM
C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	ZINC000100218290	569755764	/nfs/dbraw/zinc/75/57/64/569755764.db2.gz	FMTDIUIBLCQGJB-PTACOPLGSA-N	-1	0	464.858	0.265	10	30	in-vitro	JCEERM