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+]1CCN(C(=O)CCNC(=O)N2CCc3cncnc3C2)CC1	ZINC000329273955	381591338	/nfs/dbraw/zinc/59/13/38/381591338.db2.gz	JDJCVINRJRTXLZ-UHFFFAOYSA-N	1	1	332.408	-0.087	10	30		EBEEMO
COCC[N@H+]1CC[C@@H](NC(=O)[C@H]2C[C@H](OC)CN2S(C)(=O)=O)C1	ZINC000329876285	381697745	/nfs/dbraw/zinc/69/77/45/381697745.db2.gz	HTDNBGMJRFJCQO-FRRDWIJNSA-N	1	1	349.453	-0.288	10	30		EBEEMO
N#C[C@H]1CCC[C@@H]1NC(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1	ZINC000333849020	545871730	/nfs/dbraw/zinc/87/17/30/545871730.db2.gz	WVVWFTMOEAMOSQ-YPMHNXCESA-N	1	1	341.437	-0.693	10	30		EBEEMO
N#C[C@@H]1CCC[C@@H]1NC(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1	ZINC000333849012	545871499	/nfs/dbraw/zinc/87/14/99/545871499.db2.gz	WVVWFTMOEAMOSQ-AAEUAGOBSA-N	1	1	341.437	-0.693	10	30		EBEEMO
C[C@H](O)C[N@H+]1CCN(C(=O)NCCN2CCNC(=O)C2)C[C@H]1C	ZINC000329809053	381693750	/nfs/dbraw/zinc/69/37/50/381693750.db2.gz	BZGNZIBHYARHOP-OLZOCXBDSA-N	1	1	327.429	-0.441	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@H]1C[NH+]=C([O-])N1CCO[C@@H](Cn2cccn2)C1	ZINC000329421396	545738470	/nfs/dbraw/zinc/73/84/70/545738470.db2.gz	FLTFVOSIZVAFKI-HUUCEWRRSA-N	1	1	336.440	-0.256	10	30		EBEEMO
CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCO[C@@H](Cn2cccn2)C1	ZINC000329421396	545738471	/nfs/dbraw/zinc/73/84/71/545738471.db2.gz	FLTFVOSIZVAFKI-HUUCEWRRSA-N	1	1	336.440	-0.256	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CCO[C@@H](Cn2cccn2)C1	ZINC000329421396	545738474	/nfs/dbraw/zinc/73/84/74/545738474.db2.gz	FLTFVOSIZVAFKI-HUUCEWRRSA-N	1	1	336.440	-0.256	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CCN(CCC(=O)N(C)C)CC1	ZINC000262010028	649986345	/nfs/dbraw/zinc/98/63/45/649986345.db2.gz	WJYSXRSNPDAVMZ-HNNXBMFYSA-N	1	1	338.500	-0.248	10	30		EBEEMO
C=CCNC(=O)NC(=O)CN1CCC[N@@H+](Cc2cnn(C)c2)CC1	ZINC000105868979	381248643	/nfs/dbraw/zinc/24/86/43/381248643.db2.gz	PISQAVHURRDOQW-UHFFFAOYSA-N	1	1	334.424	-0.060	10	30		EBEEMO
C=CCNC(=O)NC(=O)CN1CCC[N@H+](Cc2cnn(C)c2)CC1	ZINC000105868979	381248654	/nfs/dbraw/zinc/24/86/54/381248654.db2.gz	PISQAVHURRDOQW-UHFFFAOYSA-N	1	1	334.424	-0.060	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCO[C@H](c2cnn(C)c2)C1	ZINC000261843784	649985536	/nfs/dbraw/zinc/98/55/36/649985536.db2.gz	WYGMYKHZFNRXSB-CVEARBPZSA-N	1	1	347.467	-0.631	10	30		EBEEMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1C[C@H](O)CN1CCCC1=O	ZINC000154858477	379489304	/nfs/dbraw/zinc/48/93/04/379489304.db2.gz	DPAGPFGUNUEYDD-KGLIPLIRSA-N	1	1	344.419	-0.158	10	30		EBEEMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@H+]1C[C@H](O)CN1CCCC1=O	ZINC000154858477	379489307	/nfs/dbraw/zinc/48/93/07/379489307.db2.gz	DPAGPFGUNUEYDD-KGLIPLIRSA-N	1	1	344.419	-0.158	10	30		EBEEMO
C[C@H](O)C[N@H+]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@@H]1C	ZINC000329390792	381595367	/nfs/dbraw/zinc/59/53/67/381595367.db2.gz	SKOGFMRYDDVJQS-XDQVBPFNSA-N	1	1	338.412	-0.481	10	30		EBEEMO
CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2CCC[N@@H+](C)CC2)nn1	ZINC000329695275	381653761	/nfs/dbraw/zinc/65/37/61/381653761.db2.gz	BHFRNDXUESZZHU-ZIAGYGMSSA-N	1	1	338.412	-0.084	10	30		EBEEMO
C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C([O-])=[NH+]CCn1cnc(C#N)n1	ZINC000329737451	267109657	/nfs/dbraw/zinc/10/96/57/267109657.db2.gz	TVPAASVEECUWLH-CHWSQXEVSA-N	1	1	333.396	-0.141	10	30		EBEEMO
C[NH+]1CCN(N=c2nc[nH]c(N(CC#N)CC#N)c2[N+](=O)[O-])CC1	ZINC000040617905	213359863	/nfs/dbraw/zinc/35/98/63/213359863.db2.gz	ZMRUUFIYWARMEL-UHFFFAOYSA-N	1	1	331.340	-0.187	10	30		EBEEMO
N#CCNC(=O)CN1CC[NH+](C[C@H](O)COc2ccccc2)CC1	ZINC000108867917	377520267	/nfs/dbraw/zinc/52/02/67/377520267.db2.gz	BBQDSUNNWUKQNH-HNNXBMFYSA-N	1	1	332.404	-0.316	10	30		EBEEMO
C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1C[C@@H](O)CN1CCCC1=O	ZINC000246308189	379997785	/nfs/dbraw/zinc/99/77/85/379997785.db2.gz	DPAGPFGUNUEYDD-UONOGXRCSA-N	1	1	344.419	-0.158	10	30		EBEEMO
C[C@H]1CN(c2nccnc2C#N)CC[N@H+]1C[C@@H](O)CN1CCCC1=O	ZINC000246308189	379997791	/nfs/dbraw/zinc/99/77/91/379997791.db2.gz	DPAGPFGUNUEYDD-UONOGXRCSA-N	1	1	344.419	-0.158	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1CCc2nc(COC)nn2C1	ZINC000159182761	649978110	/nfs/dbraw/zinc/97/81/10/649978110.db2.gz	NLANTBQXTZAQGV-OLZOCXBDSA-N	1	1	335.456	-0.002	10	30		EBEEMO
O=C(CN1CC[N@H+]2CCC[C@@H]2C1)NC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000329151160	381585500	/nfs/dbraw/zinc/58/55/00/381585500.db2.gz	SCYVAQFNLUSUTM-NWDGAFQWSA-N	1	1	344.437	-0.176	10	30		EBEEMO
C[C@H](O)C[N@H+]1CCN(C(=O)NCCN2CCNC(=O)C2)C[C@@H]1C	ZINC000329809055	381694345	/nfs/dbraw/zinc/69/43/45/381694345.db2.gz	BZGNZIBHYARHOP-STQMWFEESA-N	1	1	327.429	-0.441	10	30		EBEEMO
CNC(=O)[C@H]1C[N@@H+](CC(=O)N2CCN(C)CC2)C[C@@H]1c1cnn(C)c1	ZINC000329148378	381585375	/nfs/dbraw/zinc/58/53/75/381585375.db2.gz	YHSSCKDTXBGJKX-CABCVRRESA-N	1	1	348.451	-0.204	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCO[C@H](c2cnn(C)c2)C1	ZINC000261772416	649984828	/nfs/dbraw/zinc/98/48/28/649984828.db2.gz	OGLBWEAJPJLCJU-CVEARBPZSA-N	1	1	349.483	-0.385	10	30		EBEEMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@@H+]1C[C@@H](O)CN1CCCC1=O	ZINC000246308202	379996907	/nfs/dbraw/zinc/99/69/07/379996907.db2.gz	DPAGPFGUNUEYDD-ZIAGYGMSSA-N	1	1	344.419	-0.158	10	30		EBEEMO
C[C@@H]1CN(c2nccnc2C#N)CC[N@H+]1C[C@@H](O)CN1CCCC1=O	ZINC000246308202	379996911	/nfs/dbraw/zinc/99/69/11/379996911.db2.gz	DPAGPFGUNUEYDD-ZIAGYGMSSA-N	1	1	344.419	-0.158	10	30		EBEEMO
CN1CCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)C[C@H]1C#N	ZINC000912534967	650206855	/nfs/dbraw/zinc/20/68/55/650206855.db2.gz	ILQSTVZGQALRLP-KFWWJZLASA-N	1	1	333.436	-0.262	10	30		EBEEMO
CN1CCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CCC[N@H+]2C)C[C@H]1C#N	ZINC000912534967	650206859	/nfs/dbraw/zinc/20/68/59/650206859.db2.gz	ILQSTVZGQALRLP-KFWWJZLASA-N	1	1	333.436	-0.262	10	30		EBEEMO
N#C[C@H]1CCC[C@H]1NC(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1	ZINC000333849016	545871797	/nfs/dbraw/zinc/87/17/97/545871797.db2.gz	WVVWFTMOEAMOSQ-DGCLKSJQSA-N	1	1	341.437	-0.693	10	30		EBEEMO
CN1CCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)C[C@@H]1C#N	ZINC000912534971	650207177	/nfs/dbraw/zinc/20/71/77/650207177.db2.gz	ILQSTVZGQALRLP-ZNMIVQPWSA-N	1	1	333.436	-0.262	10	30		EBEEMO
CN1CCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CCC[N@H+]2C)C[C@@H]1C#N	ZINC000912534971	650207180	/nfs/dbraw/zinc/20/71/80/650207180.db2.gz	ILQSTVZGQALRLP-ZNMIVQPWSA-N	1	1	333.436	-0.262	10	30		EBEEMO
C#CCNC(=O)[C@@H](C)N1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000247072399	381607798	/nfs/dbraw/zinc/60/77/98/381607798.db2.gz	GPGVFTISKIOJIX-IAGOWNOFSA-N	1	1	336.480	-0.149	10	30		EBEEMO
C[C@@H]1CN(C(=O)NCCN2CCNC(=O)C2)C[C@H]1[NH+]1CCOCC1	ZINC000329315382	381593613	/nfs/dbraw/zinc/59/36/13/381593613.db2.gz	RYWAXCWUMVRRGP-ZIAGYGMSSA-N	1	1	339.440	-0.175	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCO[C@@H](c2cnn(C)c2)C1	ZINC000261843788	649985508	/nfs/dbraw/zinc/98/55/08/649985508.db2.gz	WYGMYKHZFNRXSB-HZPDHXFCSA-N	1	1	347.467	-0.631	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@@H]1CNC(=O)N1CCC(Nc2cccnn2)CC1	ZINC000329595887	545742137	/nfs/dbraw/zinc/74/21/37/545742137.db2.gz	VOEFAFNQRBUSAA-HNNXBMFYSA-N	1	1	347.467	0.513	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCO[C@@H](c2cnn(C)c2)C1	ZINC000261772422	649984842	/nfs/dbraw/zinc/98/48/42/649984842.db2.gz	OGLBWEAJPJLCJU-HZPDHXFCSA-N	1	1	349.483	-0.385	10	30		EBEEMO
CC[NH+]=C(NC[C@@H]1CN2CCN1CC2)N[C@@H]1CCc2ncnn2C1	ZINC000261889863	649985452	/nfs/dbraw/zinc/98/54/52/649985452.db2.gz	VFFJOWSWEKAFEM-ZIAGYGMSSA-N	1	1	332.456	-0.852	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1	ZINC000328891462	380814204	/nfs/dbraw/zinc/81/42/04/380814204.db2.gz	SINBNMZMZPWYOI-ILXRZTDVSA-N	1	1	325.457	-0.449	10	30		EBEEMO
N#C[C@@H]1CCC[C@H]1NC(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1	ZINC000333849017	545871778	/nfs/dbraw/zinc/87/17/78/545871778.db2.gz	WVVWFTMOEAMOSQ-WCQYABFASA-N	1	1	341.437	-0.693	10	30		EBEEMO
C[C@H]1CN(c2nccnc2C#N)CC[N@@H+]1C[C@H](O)CN1CCCC1=O	ZINC000154858586	379488047	/nfs/dbraw/zinc/48/80/47/379488047.db2.gz	DPAGPFGUNUEYDD-KBPBESRZSA-N	1	1	344.419	-0.158	10	30		EBEEMO
C[C@H]1CN(c2nccnc2C#N)CC[N@H+]1C[C@H](O)CN1CCCC1=O	ZINC000154858586	379488059	/nfs/dbraw/zinc/48/80/59/379488059.db2.gz	DPAGPFGUNUEYDD-KBPBESRZSA-N	1	1	344.419	-0.158	10	30		EBEEMO
C[C@@H]1CN(C(=O)NCCN2CCNC(=O)C2)C[C@@H]1[NH+]1CCOCC1	ZINC000329315378	381593971	/nfs/dbraw/zinc/59/39/71/381593971.db2.gz	RYWAXCWUMVRRGP-KGLIPLIRSA-N	1	1	339.440	-0.175	10	30		EBEEMO
C=CCNC(=O)CNC(=O)[C@H]1CC(=O)N(C[C@H]2CCC[N@@H+]2CC)C1	ZINC000245564982	381390456	/nfs/dbraw/zinc/39/04/56/381390456.db2.gz	PANUKRNEJCOZAZ-UONOGXRCSA-N	1	1	336.436	-0.262	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@H]1C[NH+]=C([O-])N1CCO[C@H](Cn2cccn2)C1	ZINC000329421395	545738567	/nfs/dbraw/zinc/73/85/67/545738567.db2.gz	FLTFVOSIZVAFKI-CABCVRRESA-N	1	1	336.440	-0.256	10	30		EBEEMO
CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCO[C@H](Cn2cccn2)C1	ZINC000329421395	545738571	/nfs/dbraw/zinc/73/85/71/545738571.db2.gz	FLTFVOSIZVAFKI-CABCVRRESA-N	1	1	336.440	-0.256	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CCO[C@H](Cn2cccn2)C1	ZINC000329421395	545738574	/nfs/dbraw/zinc/73/85/74/545738574.db2.gz	FLTFVOSIZVAFKI-CABCVRRESA-N	1	1	336.440	-0.256	10	30		EBEEMO
CNC(=O)C[NH+]1CCC(NC(=O)NC[C@@H]2CN(C)CCO2)CC1	ZINC000329115988	545864091	/nfs/dbraw/zinc/86/40/91/545864091.db2.gz	SZWXJXQFSRDEBI-CYBMUJFWSA-N	1	1	327.429	-0.129	10	30		EBEEMO
CC[NH+]=C(NC[C@@H]1CN2CCN1CC2)N[C@H]1CCc2ncnn2C1	ZINC000261889861	649985658	/nfs/dbraw/zinc/98/56/58/649985658.db2.gz	VFFJOWSWEKAFEM-UONOGXRCSA-N	1	1	332.456	-0.852	10	30		EBEEMO
C#CCNC(=O)[C@@H](C)N1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000247072420	381607135	/nfs/dbraw/zinc/60/71/35/381607135.db2.gz	GPGVFTISKIOJIX-SJORKVTESA-N	1	1	336.480	-0.149	10	30		EBEEMO
O=C(CN1CC[N@H+]2CCC[C@H]2C1)NC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000329151163	381585724	/nfs/dbraw/zinc/58/57/24/381585724.db2.gz	SCYVAQFNLUSUTM-RYUDHWBXSA-N	1	1	344.437	-0.176	10	30		EBEEMO
CN(C)C(=O)C[NH+]1CCC(NC(=O)NC[C@@H]2CN(C)CCO2)CC1	ZINC000329301043	381593938	/nfs/dbraw/zinc/59/39/38/381593938.db2.gz	VPXXUHMERAWAHZ-CQSZACIVSA-N	1	1	341.456	-0.627	10	30		EBEEMO
CN(C)C(=O)C[NH+]1CCC(NC(=O)NC[C@H]2CN(C)CCO2)CC1	ZINC000329301042	381592541	/nfs/dbraw/zinc/59/25/41/381592541.db2.gz	VPXXUHMERAWAHZ-AWEZNQCLSA-N	1	1	341.456	-0.627	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CCC(Nc2cccnn2)CC1	ZINC000329595888	545742547	/nfs/dbraw/zinc/74/25/47/545742547.db2.gz	VOEFAFNQRBUSAA-OAHLLOKOSA-N	1	1	347.467	0.513	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CCN(C(=O)[C@@H]2CCCO2)CC1	ZINC000114086612	584267852	/nfs/dbraw/zinc/26/78/52/584267852.db2.gz	AACLOTCZRYUVJW-GJZGRUSLSA-N	1	1	337.468	-0.021	10	30		EBEEMO
C[C@H](O)C[N@H+]1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)[C@@H](C)C1	ZINC000329376807	381594650	/nfs/dbraw/zinc/59/46/50/381594650.db2.gz	LOUBBLOVOKKSOM-XDQVBPFNSA-N	1	1	338.412	-0.481	10	30		EBEEMO
C[C@H](O)C[N@H+]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@H]1C	ZINC000329390793	381595542	/nfs/dbraw/zinc/59/55/42/381595542.db2.gz	SKOGFMRYDDVJQS-ZOBORPQBSA-N	1	1	338.412	-0.481	10	30		EBEEMO
N#CCNC(=O)CN1CC[NH+](C[C@@H](O)COc2ccccc2)CC1	ZINC000108867914	377521085	/nfs/dbraw/zinc/52/10/85/377521085.db2.gz	BBQDSUNNWUKQNH-OAHLLOKOSA-N	1	1	332.404	-0.316	10	30		EBEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CC[C@@H]2OCCN(C)[C@@H]2C1	ZINC000328891463	380816286	/nfs/dbraw/zinc/81/62/86/380816286.db2.gz	SINBNMZMZPWYOI-KFWWJZLASA-N	1	1	325.457	-0.449	10	30		EBEEMO
COCC[N@H+]1CC[C@H](NC(=O)[C@H]2C[C@H](OC)CN2S(C)(=O)=O)C1	ZINC000329876286	381698976	/nfs/dbraw/zinc/69/89/76/381698976.db2.gz	HTDNBGMJRFJCQO-RWMBFGLXSA-N	1	1	349.453	-0.288	10	30		EBEEMO
C[NH+]=C(NC[C@H]1CCCN1C)N1CCN(CCC(=O)N(C)C)CC1	ZINC000262010030	649986062	/nfs/dbraw/zinc/98/60/62/649986062.db2.gz	WJYSXRSNPDAVMZ-OAHLLOKOSA-N	1	1	338.500	-0.248	10	30		EBEEMO
C=CCNC(=O)CNC(=O)[C@H]1CC(=O)N(C[C@@H]2CCC[N@@H+]2CC)C1	ZINC000245564980	381388137	/nfs/dbraw/zinc/38/81/37/381388137.db2.gz	PANUKRNEJCOZAZ-KBPBESRZSA-N	1	1	336.436	-0.262	10	30		EBEEMO
C[C@H](O)C[N@H+]1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)[C@H](C)C1	ZINC000329376810	381596425	/nfs/dbraw/zinc/59/64/25/381596425.db2.gz	LOUBBLOVOKKSOM-ZOBORPQBSA-N	1	1	338.412	-0.481	10	30		EBEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N[C@H]1CCc2nc(COC)nn2C1	ZINC000261974487	649985994	/nfs/dbraw/zinc/98/59/94/649985994.db2.gz	NLANTBQXTZAQGV-STQMWFEESA-N	1	1	335.456	-0.002	10	30		EBEEMO
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