smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1c[nH]c(N)[nH+]1)=NO2	ZINC000013308563	561711665	/nfs/dbraw/zinc/71/16/65/561711665.db2.gz	ZSZRBAQVYFYMTR-XJKSGUPXSA-N	1	1	505.167	1.462	10	0	in-vitro	KDAEMO
C[N@H+](Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1)C[C@@H]1CCC(=O)N1	ZINC000014881228	553521068	/nfs/dbraw/zinc/52/10/68/553521068.db2.gz	BTDAFPWSNVHOIR-NRFANRHFSA-N	1	1	504.628	1.921	10	0		KDAEMO
C[N@H+](Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1)C[C@H]1CCC(=O)N1	ZINC000014881230	553520991	/nfs/dbraw/zinc/52/09/91/553520991.db2.gz	BTDAFPWSNVHOIR-OAQYLSRUSA-N	1	1	504.628	1.921	10	0		KDAEMO
CC(C)n1c2ccccc2cc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3C[C@@H](O)CN(C)S(C)(=O)=O)c1=O	ZINC000015821733	553536775	/nfs/dbraw/zinc/53/67/75/553536775.db2.gz	HXLOHDZQBKCUCR-VTHDOGFWSA-N	1	1	504.653	1.560	10	0	in-man	KDAEMO
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N4CC[NH+](C)CC4)CC3)c21	ZINC000020152413	553596573	/nfs/dbraw/zinc/59/65/73/553596573.db2.gz	LESFIHOJOSZPNG-UHFFFAOYSA-N	1	1	527.485	1.923	10	0		KDAEMO
CCOC(=O)CNC(=O)[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@@H]([NH3+])C(=O)OCC	ZINC000026387424	561784745	/nfs/dbraw/zinc/78/47/45/561784745.db2.gz	PYPKSBBTQSNXLR-HZPDHXFCSA-N	1	1	577.454	1.333	10	0		KDAEMO
CCOC(=O)CNC(=O)[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H]([NH3+])C(=O)OCC	ZINC000026387431	561784785	/nfs/dbraw/zinc/78/47/85/561784785.db2.gz	PYPKSBBTQSNXLR-JKSUJKDBSA-N	1	1	577.454	1.333	10	0		KDAEMO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C[C@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)C(=O)N12	ZINC000028973477	561986176	/nfs/dbraw/zinc/98/61/76/561986176.db2.gz	XWMMZDZUHSYSPU-JKXDSESCSA-N	1	1	549.672	1.885	10	0		KDAEMO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)C(=O)N12	ZINC000028973481	561986201	/nfs/dbraw/zinc/98/62/01/561986201.db2.gz	XWMMZDZUHSYSPU-ZADNKJPOSA-N	1	1	549.672	1.885	10	0		KDAEMO
COc1ccc(C(=O)N2CCN([C@H](C(=O)NCCC[NH+]3CCOCC3)C3CCCC3)CC2)cc1OC	ZINC000036256116	554211110	/nfs/dbraw/zinc/21/11/10/554211110.db2.gz	VPHVIWRYWCFWTD-VWLOTQADSA-N	1	1	502.656	1.859	10	0		KDAEMO
COc1ccc(C(=O)N2CCN([C@@H](C(=O)NCCC[NH+]3CCOCC3)C3CCCC3)CC2)cc1OC	ZINC000036256118	554210893	/nfs/dbraw/zinc/21/08/93/554210893.db2.gz	VPHVIWRYWCFWTD-RUZDIDTESA-N	1	1	502.656	1.859	10	0		KDAEMO
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000049833005	562687387	/nfs/dbraw/zinc/68/73/87/562687387.db2.gz	GFWYSOWSJXKFFQ-IPVNYRSLSA-N	1	1	668.784	1.381	10	0	in-vitro	KDAEMO
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000049841263	562688197	/nfs/dbraw/zinc/68/81/97/562688197.db2.gz	KFXVNXQXPRPLQA-JEUORDJTSA-N	1	1	668.784	1.789	10	0	in-vitro	KDAEMO
CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6C(=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000049899416	562693080	/nfs/dbraw/zinc/69/30/80/562693080.db2.gz	VBFGMIUWGBSAGV-OZALCXTISA-N	1	1	666.768	1.589	10	0	in-vitro	KDAEMO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)C(=O)N12	ZINC000056871298	554351000	/nfs/dbraw/zinc/35/10/00/554351000.db2.gz	NESVMZOPWPCFAU-ZPRCMDFASA-N	1	1	547.656	1.794	10	0	in-vitro	KDAEMO
CC(C)C[C@H]1C(=O)N2[C@@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131384	553642892	/nfs/dbraw/zinc/64/28/92/553642892.db2.gz	BFLHMXBCIVJINI-WKDFZMPQSA-N	1	1	593.725	1.839	10	0	in-vitro	KDAEMO
CC(C)C[C@H]1C(=O)N2[C@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131385	553642787	/nfs/dbraw/zinc/64/27/87/553642787.db2.gz	BFLHMXBCIVJINI-BAUPUHMQSA-N	1	1	593.725	1.839	10	0	in-vitro	KDAEMO
CC(C)C[C@H]1C(=O)N2[C@@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131386	553642813	/nfs/dbraw/zinc/64/28/13/553642813.db2.gz	BFLHMXBCIVJINI-QBZOEVCQSA-N	1	1	593.725	1.839	10	0	in-vitro	KDAEMO
CC(C)C[C@H]1C(=O)N2[C@H](O)CC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072131387	553642902	/nfs/dbraw/zinc/64/29/02/553642902.db2.gz	BFLHMXBCIVJINI-CRKXCDINSA-N	1	1	593.725	1.839	10	0	in-vitro	KDAEMO
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c2nc[nH+]c3N[C@H]2CCc3ccccc32)C[C@H]1OS(N)(=O)=O	ZINC000077311418	553662362	/nfs/dbraw/zinc/66/23/62/553662362.db2.gz	FFRAADNHZXDKGG-QGWWYQLQSA-N	1	1	522.609	1.291	10	0	in-vitro	KDAEMO
C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O	ZINC000097971600	553962612	/nfs/dbraw/zinc/96/26/12/553962612.db2.gz	DHQFYEJMFMYGCV-RCVAUIKRSA-N	1	1	591.786	1.711	10	0		KDAEMO
CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c1=O	ZINC000100464335	562807136	/nfs/dbraw/zinc/80/71/36/562807136.db2.gz	ABRIRNSRFVVIJK-KIHHCIJBSA-N	1	1	559.733	1.246	10	0		KDAEMO
Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CC[NH+](C)CC1	ZINC000103240215	562819402	/nfs/dbraw/zinc/81/94/02/562819402.db2.gz	CYVVCTRDWISRAC-KRWDZBQOSA-N	1	1	568.121	1.688	10	0		KDAEMO
O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21	ZINC000108318123	571423383	/nfs/dbraw/zinc/42/33/83/571423383.db2.gz	DMKXKIDQICENFF-PHBCIFJZSA-N	1	1	583.663	1.513	10	0		KDAEMO
O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21	ZINC000108318123	571423382	/nfs/dbraw/zinc/42/33/82/571423382.db2.gz	DMKXKIDQICENFF-PHBCIFJZSA-N	1	1	583.663	1.513	10	0		KDAEMO
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000114583264	562828348	/nfs/dbraw/zinc/82/83/48/562828348.db2.gz	XCGSFFUVFURLIX-PZBACHEASA-N	1	1	581.673	1.991	10	0		KDAEMO
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000140461690	562833088	/nfs/dbraw/zinc/83/30/88/562833088.db2.gz	XCGSFFUVFURLIX-CQVSQEAVSA-N	1	1	581.673	1.991	10	0	in-vitro	KDAEMO
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248066686	572253135	/nfs/dbraw/zinc/25/31/35/572253135.db2.gz	XCGSFFUVFURLIX-ISZDLKGVSA-N	1	1	581.673	1.991	10	0		KDAEMO
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248066695	572253091	/nfs/dbraw/zinc/25/30/91/572253091.db2.gz	XCGSFFUVFURLIX-SWWUCEMWSA-N	1	1	581.673	1.991	10	0	in-vitro	KDAEMO