smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[n+]1c2ccccc2c(C(=O)Oc2ccc(Cl)cc2)c2ccccc21	ZINC000005211959	563523004	/nfs/dbraw/zinc/52/30/04/563523004.db2.gz	BLDFGMRDAJOHNC-UHFFFAOYSA-N	1	0	348.809	4.690	40	5		EJBBRO
C[N+](C)(C)C1(Cc2ccc(F)cc2)c2ccccc2-c2ccccc21	ZINC000001729978	209787667	/nfs/dbraw/zinc/78/76/67/209787667.db2.gz	XHQXVMLLAOMCDP-UHFFFAOYSA-N	1	0	332.442	4.999	40	5		EJBBRO
C[N+]1(C)CCC[C@@H](CN2c3ccccc3Sc3ccccc32)C1	ZINC000001726486	563407696	/nfs/dbraw/zinc/40/76/96/563407696.db2.gz	BXIYOSFMJSFGGH-INIZCTEOSA-N	1	0	325.501	4.776	40	5		EJBBRO
CCCCOc1ccccc1[C@@H](OCC[N+](C)(C)C)c1ccccc1	ZINC000004867224	564005456	/nfs/dbraw/zinc/00/54/56/564005456.db2.gz	MDPPQETYFYEBMV-QFIPXVFZSA-N	1	0	342.503	4.678	40	5		EJBBRO
CCNc1cc2oc3cc(=[NH+]CC)c4ccccc4c-3nc2cc1C	ZINC000012405226	564127850	/nfs/dbraw/zinc/12/78/50/564127850.db2.gz	UIFOTNODQJSLTF-UHFFFAOYSA-N	1	0	331.419	4.747	40	5		EJBBRO
COc1cc2c(cc1C[NH+](C)C)[nH]c1c2cnc2cc(Cl)ccc12	ZINC000001582295	563394331	/nfs/dbraw/zinc/39/43/31/563394331.db2.gz	WZQGNFFKNNTZGM-UHFFFAOYSA-N	1	0	339.826	4.593	40	5		EJBBRO
c1ccc(CC[N+]2(Cc3ccccc3)CCN=C2c2ccccc2)cc1	ZINC000031924811	212761306	/nfs/dbraw/zinc/76/13/06/212761306.db2.gz	FNEOLDRRVRRLGV-UHFFFAOYSA-N	1	0	341.478	4.707	40	5		EJBBRO
CC(C)c1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000007009349	257865359	/nfs/dbraw/zinc/86/53/59/257865359.db2.gz	NEKUGGFHSNCXLN-UHFFFAOYSA-N	1	0	347.846	4.573	40	5		EJBBRO
CC1=CC[C@@H]2CO[C@@H](C[N+]3(Cc4ccccc4)CCCCC3)[C@H]1C2	ZINC000004950480	563515918	/nfs/dbraw/zinc/51/59/18/563515918.db2.gz	ULQYYPQXTLRTOA-FKBYEOEOSA-N	1	0	326.504	4.559	40	5		EJBBRO
CC[N+](CC)(CC)CCOc1c(C)cccc1Cc1ccccc1	ZINC000005469450	563533655	/nfs/dbraw/zinc/53/36/55/563533655.db2.gz	KBOGKTUIEGRWCU-UHFFFAOYSA-N	1	0	326.504	4.841	40	5		EJBBRO
O=[N+]([O-])c1ccc2c(c1)[C@H]([NH+]1CC3CCC(CC3)C1)c1ccccc1-2	ZINC000004913749	210320619	/nfs/dbraw/zinc/32/06/19/210320619.db2.gz	KXUKAPLIZZFGCH-ZGDBYOLNSA-N	1	0	334.419	4.787	40	5		EJBBRO
CC[N+]1(C)CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	ZINC000001726989	563407612	/nfs/dbraw/zinc/40/76/12/563407612.db2.gz	CDCAQJIIFKWMHT-XESZBRCGSA-N	1	0	325.501	4.776	40	5		EJBBRO
CC[N+](C)(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc21	ZINC000006424763	563567929	/nfs/dbraw/zinc/56/79/29/563567929.db2.gz	FABIYRACYXJOSC-OAHLLOKOSA-N	1	0	334.915	4.955	40	5		EJBBRO
CCCCOc1ccccc1[C@H](OCC[N+](C)(C)C)c1ccccc1	ZINC000004867223	564005450	/nfs/dbraw/zinc/00/54/50/564005450.db2.gz	MDPPQETYFYEBMV-JOCHJYFZSA-N	1	0	342.503	4.678	40	5		EJBBRO
CC[NH+](CC)CCCCCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]	ZINC000005640756	564006902	/nfs/dbraw/zinc/00/69/02/564006902.db2.gz	UTEFSMQKPLJNRO-UHFFFAOYSA-N	1	0	348.274	4.826	40	5		EJBBRO
Cc1c(C)c(C)c(COC(=O)c2ccc([N+](C)(C)C)cc2)c(C)c1C	ZINC000138060333	717152073	/nfs/dbraw/zinc/15/20/73/717152073.db2.gz	IQNHKJNAZDASKA-UHFFFAOYSA-N	1	0	340.487	4.782	40	5		EJBBRO
CC[N+]1(C)CC[C@@H](CN2c3ccccc3Sc3ccccc32)C1	ZINC000001726987	563407711	/nfs/dbraw/zinc/40/77/11/563407711.db2.gz	CDCAQJIIFKWMHT-CISYCMJJSA-N	1	0	325.501	4.776	40	5		EJBBRO
CC[N+](C)(CC)CCOc1ccccc1Cc1ccc(Cl)cc1	ZINC000005469373	563533668	/nfs/dbraw/zinc/53/36/68/563533668.db2.gz	YFVVMYVZHRKVRR-UHFFFAOYSA-N	1	0	332.895	4.796	40	5		EJBBRO
Cc1ccccc1C[N+](C)(C)CCC(=O)c1ccc2c(c1)CCCC2	ZINC000003087515	564026157	/nfs/dbraw/zinc/02/61/57/564026157.db2.gz	NOJWIUNYMDDIQM-UHFFFAOYSA-N	1	0	336.499	4.723	40	5		EJBBRO
CC[N+](C)(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc21	ZINC000001712475	563406118	/nfs/dbraw/zinc/40/61/18/563406118.db2.gz	FABIYRACYXJOSC-HNNXBMFYSA-N	1	0	334.915	4.955	40	5		EJBBRO
C[N+](C)(C)CCSc1ccc2c3c1cccc3C(=O)c1ccccc1-2	ZINC000005217077	563523212	/nfs/dbraw/zinc/52/32/12/563523212.db2.gz	MVXQJGAZUHCTFZ-UHFFFAOYSA-N	1	0	348.491	4.850	40	5		EJBBRO
O=C(C[NH+](C1CCCCC1)C1CCCCC1)c1cccc([N+](=O)[O-])c1	ZINC000392244475	564143662	/nfs/dbraw/zinc/14/36/62/564143662.db2.gz	OBSRFMCJHCINPD-UHFFFAOYSA-N	1	0	344.455	4.745	40	5		EJBBRO
C[NH+](C)CCC[N@@+]1([O-])c2ccccc2CCc2ccc(Cl)cc21	ZINC000585136037	717184999	/nfs/dbraw/zinc/18/49/99/717184999.db2.gz	UIGJATGQVCHTIR-JOCHJYFZSA-N	1	0	330.859	4.527	40	5		EJBBRO
C[N+]1(C)CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1	ZINC000005053135	563520114	/nfs/dbraw/zinc/52/01/14/563520114.db2.gz	BXIYOSFMJSFGGH-MRXNPFEDSA-N	1	0	325.501	4.776	40	5		EJBBRO
C[NH+](C)CCC[N@+]1([O-])c2ccccc2CCc2ccc(Cl)cc21	ZINC000585136043	717184917	/nfs/dbraw/zinc/18/49/17/717184917.db2.gz	UIGJATGQVCHTIR-QFIPXVFZSA-N	1	0	330.859	4.527	40	5		EJBBRO
CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1	ZINC000001582339	563394364	/nfs/dbraw/zinc/39/43/64/563394364.db2.gz	YTUYANZCGUYXHF-UHFFFAOYSA-O	1	0	346.498	4.720	40	5	in-vitro	EJBBRO
O=[N+]([O-])c1ccc2c(c1)[C@@H]([NH+]1CC3CCC(CC3)C1)c1ccccc1-2	ZINC000001569619	564081610	/nfs/dbraw/zinc/08/16/10/564081610.db2.gz	KXUKAPLIZZFGCH-XFMWISLNSA-N	1	0	334.419	4.787	40	5		EJBBRO