smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O	ZINC000004098646	210119488	/nfs/dbraw/zinc/11/94/88/210119488.db2.gz	VSMBLBOUQJNJIL-JJXSEGSLSA-N	-1	3	336.296	-1.076	10	30	in-vitro	EAEEHM
COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@@](C)(O)[C@@H]1O	ZINC000006067421	277385907	/nfs/dbraw/zinc/38/59/07/277385907.db2.gz	VSMBLBOUQJNJIL-FZKCQIBNSA-N	-1	3	336.296	-1.076	10	30		EAEEHM
C[N+](C)(C)[C@@H](Cc1c[nH]c([S@@](=O)C[C@H](N)C(=O)[O-])n1)C(=O)[O-]	ZINC000085729603	717136943	/nfs/dbraw/zinc/13/69/43/717136943.db2.gz	CSTNDZVKJNPMIG-YWHIBEFZSA-O	-1	3	333.390	-1.369	10	30	in-vitro	EAEEHM
C[N+](C)(C)[C@@H](Cc1c[nH]c([S@](=O)C[C@H](N)C(=O)[O-])n1)C(=O)[O-]	ZINC000085729609	717136949	/nfs/dbraw/zinc/13/69/49/717136949.db2.gz	CSTNDZVKJNPMIG-QTYUKPITSA-O	-1	3	333.390	-1.369	10	30	in-vitro	EAEEHM
CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	ZINC000090744828	685180074	/nfs/dbraw/zinc/18/00/74/685180074.db2.gz	CAAGGHNKEYKTQT-XVKPBYJWSA-N	-1	3	334.398	-2.299	10	30		EAEEHM
CC(=O)C=Nc1c(=O)[n-]c(=O)[nH]c1NC[C@H](O)[C@H](O)[C@H](O)CO	ZINC000097654293	375169713	/nfs/dbraw/zinc/16/97/13/375169713.db2.gz	LXKLTDXEFFOBPT-CEKOQDAHSA-N	-1	3	330.297	-3.159	10	30	in-vitro	EAEEHM
CC(NCCNC(=O)c1nc(N)n[nH]1)=C1C(=O)[N-]C(=O)SC1=O	ZINC000103263953	685101960	/nfs/dbraw/zinc/10/19/60/685101960.db2.gz	UWJLCQLCQGOZIF-PLNGDYQASA-N	-1	3	339.337	-1.510	10	30		EAEEHM
CC(C)[C@@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	ZINC000138545856	685642963	/nfs/dbraw/zinc/64/29/63/685642963.db2.gz	CAAGGHNKEYKTQT-OIBJUYFYSA-N	-1	3	334.398	-2.299	10	30		EAEEHM
CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](CS)C(=O)[O-]	ZINC000138545966	685068515	/nfs/dbraw/zinc/06/85/15/685068515.db2.gz	CAAGGHNKEYKTQT-XCBNKYQSSA-N	-1	3	334.398	-2.299	10	30		EAEEHM
CC(C)[C@@H](N)C(=O)NCC(=O)NCC(=O)N[C@H](CS)C(=O)[O-]	ZINC000138546094	685642794	/nfs/dbraw/zinc/64/27/94/685642794.db2.gz	CAAGGHNKEYKTQT-GMSGAONNSA-N	-1	3	334.398	-2.299	10	30		EAEEHM
C[C@@H]([N-]S(=O)(=O)c1c(Br)nnn1C)/C(N)=N/O	ZINC000235197115	685126814	/nfs/dbraw/zinc/12/68/14/685126814.db2.gz	CKKSFKALYGLXCO-GSVOUGTGSA-N	-1	3	327.164	-1.009	10	30		EAEEHM
C[C@H]([N-]S(=O)(=O)c1c(Br)nnn1C)/C(N)=N/O	ZINC000235502157	685127084	/nfs/dbraw/zinc/12/70/84/685127084.db2.gz	CKKSFKALYGLXCO-VKHMYHEASA-N	-1	3	327.164	-1.009	10	30		EAEEHM
Cn1nnc(Br)c1S(=O)(=O)[N-]CC/C(N)=N/O	ZINC000236089284	685127935	/nfs/dbraw/zinc/12/79/35/685127935.db2.gz	AOJVIUYZFDUASB-UHFFFAOYSA-N	-1	3	327.164	-1.008	10	30		EAEEHM
COC1(C(N)=N[O-])CCN(S(=O)(=O)CS(C)(=O)=O)CC1	ZINC000312732983	685574333	/nfs/dbraw/zinc/57/43/33/685574333.db2.gz	HQKOGLIAQDETTN-UHFFFAOYSA-N	-1	3	329.400	-1.454	10	30		EAEEHM
CNC([O-])=C([N+]#N)C(=O)[N-][n+]1cc(C(=S)N2CCOCC2)n[n-]1	ZINC000575083905	375102793	/nfs/dbraw/zinc/10/27/93/375102793.db2.gz	RGBHDRNKDKIFEV-UHFFFAOYSA-P	-1	3	340.369	-1.425	10	30		EAEEHM
OC[C@H](O)[C@H](O)[C@H](O)C=NNc1nnc2c3ccccc3nc-2[n-]1	ZINC001078355425	685728539	/nfs/dbraw/zinc/72/85/39/685728539.db2.gz	LXPMEZHKXGBGCB-IJCLKXCKSA-N	-1	3	332.320	-1.021	10	30		EAEEHM
OC[C@H](O)[C@@H](O)[C@H](O)C=NNc1nnc2c3ccccc3nc-2[n-]1	ZINC001078355426	685728728	/nfs/dbraw/zinc/72/87/28/685728728.db2.gz	LXPMEZHKXGBGCB-QHZAZBMKSA-N	-1	3	332.320	-1.021	10	30		EAEEHM