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+](C)(Cc1nc(-c2ccccc2Cl)cs1)C1CCCC1	ZINC000186864318	337260792	/nfs/dbraw/zinc/26/07/92/337260792.db2.gz	FIWLVFNMJHQZCX-UHFFFAOYSA-N	1	0	321.897	4.983	10	5		DJBERO
COCCC1CC[N+](Cc2ccccc2)(Cc2ccccc2)CC1	ZINC000139769426	717152132	/nfs/dbraw/zinc/15/21/32/717152132.db2.gz	LMULLYWRQTVSAU-UHFFFAOYSA-N	1	0	324.488	4.650	10	5		DJBERO
CC[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1Cl)c1cccs1	ZINC000049963683	332331330	/nfs/dbraw/zinc/33/13/30/332331330.db2.gz	BXPNSSHXFPAGPY-CYBMUJFWSA-N	1	0	310.806	4.551	10	5		DJBERO
C[N+](C)(Cc1ccc(Br)cc1Cl)C1CCCC1	ZINC000057770457	717130590	/nfs/dbraw/zinc/13/05/90/717130590.db2.gz	ALHRWIBPDQCYKY-UHFFFAOYSA-N	1	0	317.678	4.622	10	5		DJBERO
CC[C@@H]([NH2+][C@H](C)c1cc(F)cc(F)c1)c1cccc([N+](=O)[O-])c1	ZINC000161615062	337592156	/nfs/dbraw/zinc/59/21/56/337592156.db2.gz	KRRHTCQOXIZNPK-PIGZYNQJSA-N	1	0	320.339	4.675	10	5		DJBERO
CCC[C@H]([NH2+][C@@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1	ZINC000121614120	337896047	/nfs/dbraw/zinc/89/60/47/337896047.db2.gz	VPYGFPTZVPIEGT-BBRMVZONSA-N	1	0	302.374	4.688	10	5		DJBERO
CC[C@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1	ZINC000108163506	333007129	/nfs/dbraw/zinc/00/71/29/333007129.db2.gz	KDJJXLIHMFDTLN-LBPRGKRZSA-N	1	0	310.806	4.551	10	5		DJBERO
CC[N+](CC)(CC)CCOC(c1ccccc1)c1ccccc1	ZINC000001852189	180898669	/nfs/dbraw/zinc/89/86/69/180898669.db2.gz	ZINRQDWPGGXLRJ-UHFFFAOYSA-N	1	0	312.477	4.669	10	5		DJBERO
CC[C@@H]([NH2+]Cc1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1	ZINC000108163509	333006938	/nfs/dbraw/zinc/00/69/38/333006938.db2.gz	KDJJXLIHMFDTLN-GFCCVEGCSA-N	1	0	310.806	4.551	10	5		DJBERO
CCc1ccc2[nH+]ccc(Nc3ccc([N+](=O)[O-])cc3C)c2c1	ZINC000065005452	184308645	/nfs/dbraw/zinc/30/86/45/184308645.db2.gz	YDCQIJBVHKBBFF-UHFFFAOYSA-N	1	0	307.353	4.757	10	5		DJBERO
C[C@@H]([NH2+][C@@H](C)c1cccc(Cl)c1)c1ccccc1[N+](=O)[O-]	ZINC000020526163	333319937	/nfs/dbraw/zinc/31/99/37/333319937.db2.gz	BKHMTUINNGNSGO-NWDGAFQWSA-N	1	0	304.777	4.660	10	5		DJBERO
CC[C@H]([NH2+][C@@H](CC)c1cccc([N+](=O)[O-])c1)c1cccs1	ZINC000049529314	334345307	/nfs/dbraw/zinc/34/53/07/334345307.db2.gz	IOOOEACMXUCHEZ-GJZGRUSLSA-N	1	0	304.415	4.848	10	5		DJBERO
Clc1cccc(C[N+]2(CC#Cc3ccccc3)CCCCC2)c1	ZINC000003067805	563321311	/nfs/dbraw/zinc/32/13/11/563321311.db2.gz	NWYPNFZLGHMSBX-UHFFFAOYSA-N	1	0	324.875	4.892	10	5		DJBERO
CC[N+](CC)(CC)CC[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000000967932	717087443	/nfs/dbraw/zinc/08/74/43/717087443.db2.gz	NPRHVSBSZMAEIN-OAQYLSRUSA-N	1	0	318.525	4.721	10	5	world	DJBERO
Cc1ccc2[nH+]ccc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c1	ZINC000041054804	183159117	/nfs/dbraw/zinc/15/91/17/183159117.db2.gz	DWDXRTDLZKPVIF-UHFFFAOYSA-N	1	0	313.744	4.848	10	5		DJBERO
CC[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1Cl)c1cccs1	ZINC000049963682	332331398	/nfs/dbraw/zinc/33/13/98/332331398.db2.gz	BXPNSSHXFPAGPY-ZDUSSCGKSA-N	1	0	310.806	4.551	10	5		DJBERO
CC[C@@H]([NH2+][C@@H](CC)c1cccs1)c1cccc([N+](=O)[O-])c1	ZINC000049529315	334345271	/nfs/dbraw/zinc/34/52/71/334345271.db2.gz	IOOOEACMXUCHEZ-CABCVRRESA-N	1	0	304.415	4.848	10	5		DJBERO
CCc1ccc([C@@H](C)[NH2+][C@H](CC)c2cccc([N+](=O)[O-])c2)o1	ZINC000161636157	337595440	/nfs/dbraw/zinc/59/54/40/337595440.db2.gz	KWPQJONAKARELI-MLGOLLRUSA-N	1	0	302.374	4.552	10	5		DJBERO
CC[N+](CC)(CC)CC[C@](O)(c1ccccc1)C1CCCCC1	ZINC000000967933	717087811	/nfs/dbraw/zinc/08/78/11/717087811.db2.gz	NPRHVSBSZMAEIN-NRFANRHFSA-N	1	0	318.525	4.721	10	5	world	DJBERO
CCC[C@H]([NH2+][C@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1	ZINC000121614421	337896027	/nfs/dbraw/zinc/89/60/27/337896027.db2.gz	VPYGFPTZVPIEGT-CJNGLKHVSA-N	1	0	302.374	4.688	10	5		DJBERO
CCC[C@H]([NH2+][C@H](C)c1cccs1)c1cccc([N+](=O)[O-])c1	ZINC000020000103	333296117	/nfs/dbraw/zinc/29/61/17/333296117.db2.gz	VKRXKMTVTQCARB-DOMZBBRYSA-N	1	0	304.415	4.848	10	5		DJBERO
CC[C@H]([NH2+][C@@H](C)c1cc(F)cc(F)c1)c1cccc([N+](=O)[O-])c1	ZINC000090918637	332096178	/nfs/dbraw/zinc/09/61/78/332096178.db2.gz	KRRHTCQOXIZNPK-GTNSWQLSSA-N	1	0	320.339	4.675	10	5		DJBERO
CCC[C@@H]([NH2+][C@@H](C)c1cccs1)c1cccc([N+](=O)[O-])c1	ZINC000020000095	333273383	/nfs/dbraw/zinc/27/33/83/333273383.db2.gz	VKRXKMTVTQCARB-SWLSCSKDSA-N	1	0	304.415	4.848	10	5		DJBERO
CCC[C@@H]([NH2+][C@H](C)c1cccs1)c1cccc([N+](=O)[O-])c1	ZINC000020000101	333296245	/nfs/dbraw/zinc/29/62/45/333296245.db2.gz	VKRXKMTVTQCARB-IUODEOHRSA-N	1	0	304.415	4.848	10	5		DJBERO
CCC[C@H]([NH2+][C@@H](C)c1cccs1)c1cccc([N+](=O)[O-])c1	ZINC000020000098	333296254	/nfs/dbraw/zinc/29/62/54/333296254.db2.gz	VKRXKMTVTQCARB-WFASDCNBSA-N	1	0	304.415	4.848	10	5		DJBERO
CC[C@@H]([NH2+][C@@H](CC)c1cccc([N+](=O)[O-])c1)c1cccs1	ZINC000049529316	334345338	/nfs/dbraw/zinc/34/53/38/334345338.db2.gz	IOOOEACMXUCHEZ-LSDHHAIUSA-N	1	0	304.415	4.848	10	5		DJBERO
CC[C@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1Cl)c1cccs1	ZINC000049529352	332315405	/nfs/dbraw/zinc/31/54/05/332315405.db2.gz	QEDZUOAMEKERRP-ZDUSSCGKSA-N	1	0	310.806	4.551	10	5		DJBERO
CC[C@@H]([NH2+][C@H](CC)c1cccc([N+](=O)[O-])c1)c1cccs1	ZINC000049529317	334345278	/nfs/dbraw/zinc/34/52/78/334345278.db2.gz	IOOOEACMXUCHEZ-HUUCEWRRSA-N	1	0	304.415	4.848	10	5		DJBERO
CCC[C@@H]([NH2+][C@@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1	ZINC000121614262	517599194	/nfs/dbraw/zinc/59/91/94/517599194.db2.gz	VPYGFPTZVPIEGT-XJKSGUPXSA-N	1	0	302.374	4.688	10	5		DJBERO
C[N+](C)(Cc1cc(Br)ccc1Cl)C1CCCC1	ZINC000112709030	717149290	/nfs/dbraw/zinc/14/92/90/717149290.db2.gz	NNIIKPAWEMAJAW-UHFFFAOYSA-N	1	0	317.678	4.622	10	5		DJBERO
CCC[C@@H]([NH2+][C@H](C)c1ccc(C)o1)c1cccc([N+](=O)[O-])c1	ZINC000121614569	337896025	/nfs/dbraw/zinc/89/60/25/337896025.db2.gz	VPYGFPTZVPIEGT-CZUORRHYSA-N	1	0	302.374	4.688	10	5		DJBERO
Cc1ccc2c(Nc3ccc([N+](=O)[O-])cc3C)cc[nH+]c2c1C	ZINC000041055374	183160445	/nfs/dbraw/zinc/16/04/45/183160445.db2.gz	UOSMCZVHJKGVQG-UHFFFAOYSA-N	1	0	307.353	4.812	10	5		DJBERO
C[N+](C)(Cc1nc(-c2c(F)cccc2F)cs1)C1CCCC1	ZINC000122058205	336991511	/nfs/dbraw/zinc/99/15/11/336991511.db2.gz	KUMLWWRWXNEBKO-UHFFFAOYSA-N	1	0	323.432	4.607	10	5		DJBERO
Cc1cc(C)c2[nH+]ccc(Nc3ccc([N+](=O)[O-])cc3C)c2c1	ZINC000041054991	183159541	/nfs/dbraw/zinc/15/95/41/183159541.db2.gz	NSEOGYFXBRIDLI-UHFFFAOYSA-N	1	0	307.353	4.812	10	5		DJBERO
CC[C@@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1Cl)c1cccs1	ZINC000049529353	332315533	/nfs/dbraw/zinc/31/55/33/332315533.db2.gz	QEDZUOAMEKERRP-CYBMUJFWSA-N	1	0	310.806	4.551	10	5		DJBERO
CCc1ccc([C@H](C)[NH2+][C@H](CC)c2cccc([N+](=O)[O-])c2)o1	ZINC000161636275	517850334	/nfs/dbraw/zinc/85/03/34/517850334.db2.gz	KWPQJONAKARELI-BLLLJJGKSA-N	1	0	302.374	4.552	10	5		DJBERO