smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)n(CC[N@H+]1CCC[C@H]1CO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)NC2=O	ZINC000013535076	562972571	/nfs/dbraw/zinc/97/25/71/562972571.db2.gz	RJJJYNLCFWBFRI-KRWDZBQOSA-N	1	1	496.567	3.788	1	5		JHBFMO
C[C@@H]1CCCC[N@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000015936258	563012127	/nfs/dbraw/zinc/01/21/27/563012127.db2.gz	OCPFXSLOPPLZAV-XMSQKQJNSA-N	1	1	467.570	3.618	3	5		JHBFMO
Cc1ccc(CCNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000061695568	563209565	/nfs/dbraw/zinc/20/95/65/563209565.db2.gz	FAVMDLIZKAPHSY-LEAFIULHSA-N	1	1	484.556	3.867	3	5		JHBFMO
CC[N@@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC(=O)NC)c1	ZINC000003792620	562928208	/nfs/dbraw/zinc/92/82/08/562928208.db2.gz	WLLAZGPHIJSNGO-UHFFFAOYSA-N	1	1	468.510	3.601	1	5		JHBFMO
CC[N@@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC	ZINC000001551097	562921220	/nfs/dbraw/zinc/92/12/20/562921220.db2.gz	ODBWMWPTKWDFGF-UHFFFAOYSA-N	1	1	455.511	3.900	1	5		JHBFMO
O=C(NCC1CCCCC1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059878642	563209364	/nfs/dbraw/zinc/20/93/64/563209364.db2.gz	GIVSLKLPTIOHAZ-JYFHCDHNSA-N	1	1	462.550	3.896	3	5	aggregator	JHBFMO
CC(C)Oc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028949860	563086896	/nfs/dbraw/zinc/08/68/96/563086896.db2.gz	VPLGARHHMTZLFB-XLGIIRLISA-N	1	1	492.620	3.766	1	5		JHBFMO
C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCC[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1	ZINC000049032629	563198004	/nfs/dbraw/zinc/19/80/04/563198004.db2.gz	ZOJLYVTZVSTVRN-IRLDBZIGSA-N	1	1	494.592	3.563	1	5		JHBFMO
COc1ccc(CNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059796500	563209217	/nfs/dbraw/zinc/20/92/17/563209217.db2.gz	ORGQCORWSNJSAD-SQHAQQRYSA-N	1	1	486.528	3.525	3	5	aggregator	JHBFMO
O=C(NCCc1cccs1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695564	563209515	/nfs/dbraw/zinc/20/95/15/563209515.db2.gz	KMSALHUCZNBRKQ-RCZVLFRGSA-N	1	1	476.558	3.620	3	5		JHBFMO
COc1ccc2[nH]c3c(ncnc3N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c2c1[N+](=O)[O-]	ZINC000013559663	562974965	/nfs/dbraw/zinc/97/49/65/562974965.db2.gz	FJCDFWMUVBMOQJ-UHFFFAOYSA-N	1	1	468.464	3.671	1	5		JHBFMO
Cc1ccc(CCNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059785052	563209181	/nfs/dbraw/zinc/20/91/81/563209181.db2.gz	JMGDCZKPKPJJOJ-LEAFIULHSA-N	1	1	484.556	3.867	3	5		JHBFMO
COc1ccc(CN(CC[N@@H+](C)CCNc2ccc([N+](=O)[O-])c3nonc32)c2ccccn2)cc1	ZINC000013488712	562968333	/nfs/dbraw/zinc/96/83/33/562968333.db2.gz	DMLAXLOYQGGDLU-UHFFFAOYSA-N	1	1	477.525	3.585	1	5		JHBFMO
C[C@H]1CCCC[N@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000015936259	563012110	/nfs/dbraw/zinc/01/21/10/563012110.db2.gz	OCPFXSLOPPLZAV-PGRDOPGGSA-N	1	1	467.570	3.618	3	5		JHBFMO
COc1ccc(Cl)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028949882	563086912	/nfs/dbraw/zinc/08/69/12/563086912.db2.gz	YWEBUXXFZXCBMS-QZTZHPFYSA-N	1	1	499.011	3.641	1	5		JHBFMO
Cc1ccc2c(ccc3c2O[C@@H](C[NH+]2CCN(c4ccc5cc([N+](=O)[O-])ccc5n4)CC2)CO3)n1	ZINC000042990149	563163943	/nfs/dbraw/zinc/16/39/43/563163943.db2.gz	KRIGTODSZRNOTC-FQEVSTJZSA-N	1	1	471.517	3.962	1	5		JHBFMO
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCCc2ccc([N+](=O)[O-])cc2)c1OC	ZINC000045168923	563173902	/nfs/dbraw/zinc/17/39/02/563173902.db2.gz	HJLFXHVEYVKTFS-UHFFFAOYSA-N	1	1	453.499	3.559	1	5		JHBFMO
COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)n[nH]1	ZINC000058563888	563207414	/nfs/dbraw/zinc/20/74/14/563207414.db2.gz	WZUZZJOQIBQWOW-KDOFPFPSSA-N	1	1	488.928	3.808	1	5		JHBFMO
COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1	ZINC000058563888	563207415	/nfs/dbraw/zinc/20/74/15/563207415.db2.gz	WZUZZJOQIBQWOW-KDOFPFPSSA-N	1	1	488.928	3.808	1	5		JHBFMO
COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1	ZINC000058563888	563207416	/nfs/dbraw/zinc/20/74/16/563207416.db2.gz	WZUZZJOQIBQWOW-KDOFPFPSSA-N	1	1	488.928	3.808	1	5		JHBFMO
COc1ccc(CNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059796499	563209227	/nfs/dbraw/zinc/20/92/27/563209227.db2.gz	ORGQCORWSNJSAD-SHQCIBLASA-N	1	1	486.528	3.525	3	5	aggregator	JHBFMO
COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2	ZINC000013558926	562974561	/nfs/dbraw/zinc/97/45/61/562974561.db2.gz	DINYFIDAEWWIIO-HXUWFJFHSA-N	1	1	469.538	3.544	1	5		JHBFMO
Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21	ZINC000013559664	562974987	/nfs/dbraw/zinc/97/49/87/562974987.db2.gz	DMLYJUNKHVPUCR-UHFFFAOYSA-N	1	1	452.465	3.673	1	5		JHBFMO
COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CC[N@@H+](C)Cc1ccccc1)c2=O)OCO4	ZINC000040979320	563162314	/nfs/dbraw/zinc/16/23/14/563162314.db2.gz	CGWYTAZNRFDNIX-UHFFFAOYSA-N	1	1	498.539	3.976	1	5		JHBFMO
Cc1ccc(CNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000061695566	563209527	/nfs/dbraw/zinc/20/95/27/563209527.db2.gz	RCWPOCZDTRGRIQ-SHQCIBLASA-N	1	1	470.529	3.825	3	5	aggregator	JHBFMO
Cc1ccc(CCNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000061695569	563209554	/nfs/dbraw/zinc/20/95/54/563209554.db2.gz	FAVMDLIZKAPHSY-NAKRPHOHSA-N	1	1	484.556	3.867	3	5		JHBFMO
COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2	ZINC000013558927	562974582	/nfs/dbraw/zinc/97/45/82/562974582.db2.gz	DINYFIDAEWWIIO-FQEVSTJZSA-N	1	1	469.538	3.544	1	5		JHBFMO
COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2c1	ZINC000028817539	563079860	/nfs/dbraw/zinc/07/98/60/563079860.db2.gz	MHZSYGKSGLLVIH-SFHVURJKSA-N	1	1	457.490	3.933	1	5		JHBFMO
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3cccc(OCCC[NH+]4CCOCC4)c3)c1)C2	ZINC000045316787	563187542	/nfs/dbraw/zinc/18/75/42/563187542.db2.gz	ZPKJPEWHKHFGPK-DEOSSOPVSA-N	1	1	494.548	3.537	1	5		JHBFMO
Cc1ccc(CNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000059954858	563209416	/nfs/dbraw/zinc/20/94/16/563209416.db2.gz	AROILADSLQXSAC-SHQCIBLASA-N	1	1	470.529	3.825	3	5		JHBFMO
C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1	ZINC000058512555	563206821	/nfs/dbraw/zinc/20/68/21/563206821.db2.gz	ZOJLYVTZVSTVRN-RBBKRZOGSA-N	1	1	494.592	3.563	1	5		JHBFMO
CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1cccc([N+](=O)[O-])c1	ZINC000027741582	563051058	/nfs/dbraw/zinc/05/10/58/563051058.db2.gz	KBCUYBORQXGCCG-LOSJGSFVSA-N	1	1	459.546	3.993	1	5		JHBFMO
O=c1[nH]c2c(s1)c(CC[NH2+]CCSCCCOCCc1ccc([N+](=O)[O-])cc1)ccc2O	ZINC000013524291	562971257	/nfs/dbraw/zinc/97/12/57/562971257.db2.gz	OJIRXOJLGUOAQE-UHFFFAOYSA-N	1	1	477.608	3.718	1	5		JHBFMO
O=C(NCCc1cccs1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478399	562967218	/nfs/dbraw/zinc/96/72/18/562967218.db2.gz	KMSALHUCZNBRKQ-RDGATRHJSA-N	1	1	476.558	3.620	3	5		JHBFMO
O=C(NCC1CCCCC1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478403	562967282	/nfs/dbraw/zinc/96/72/82/562967282.db2.gz	GIVSLKLPTIOHAZ-BVAGGSTKSA-N	1	1	462.550	3.896	3	5	aggregator	JHBFMO
C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCC[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1	ZINC000049032627	563198008	/nfs/dbraw/zinc/19/80/08/563198008.db2.gz	ZOJLYVTZVSTVRN-UNMCSNQZSA-N	1	1	494.592	3.563	1	5		JHBFMO
O=C(NCc1ccccc1)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059837283	563209292	/nfs/dbraw/zinc/20/92/92/563209292.db2.gz	LAEJUFUJAZTSIG-BVAGGSTKSA-N	1	1	456.502	3.516	3	5	aggregator	JHBFMO
COc1cccc(CNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1	ZINC000059796511	563209255	/nfs/dbraw/zinc/20/92/55/563209255.db2.gz	JGLYKVTXONJOFT-SQHAQQRYSA-N	1	1	486.528	3.525	3	5	aggregator	JHBFMO
Cc1ccc(CNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000061695567	563209522	/nfs/dbraw/zinc/20/95/22/563209522.db2.gz	RCWPOCZDTRGRIQ-SQHAQQRYSA-N	1	1	470.529	3.825	3	5	aggregator	JHBFMO
COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2c1	ZINC000028817541	563079851	/nfs/dbraw/zinc/07/98/51/563079851.db2.gz	MHZSYGKSGLLVIH-GOSISDBHSA-N	1	1	457.490	3.933	1	5		JHBFMO
COc1cccc(CNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1	ZINC000059796510	563209230	/nfs/dbraw/zinc/20/92/30/563209230.db2.gz	JGLYKVTXONJOFT-SHQCIBLASA-N	1	1	486.528	3.525	3	5	aggregator	JHBFMO
O=C(NCC1CCCCC1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059878640	563209386	/nfs/dbraw/zinc/20/93/86/563209386.db2.gz	GIVSLKLPTIOHAZ-ZEQKJWHPSA-N	1	1	462.550	3.896	3	5	aggregator	JHBFMO
O=C(NCCc1cccs1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695565	563209500	/nfs/dbraw/zinc/20/95/00/563209500.db2.gz	KMSALHUCZNBRKQ-WIOPSUGQSA-N	1	1	476.558	3.620	3	5		JHBFMO
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1	ZINC000029134374	563097890	/nfs/dbraw/zinc/09/78/90/563097890.db2.gz	HJVFHJSWZHQVMV-VMGNSXQWSA-N	1	1	494.636	3.755	1	5		JHBFMO
COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccc(F)c([N+](=O)[O-])c4)C=C[C@@]31CC[N@H+](C)C2	ZINC000027656675	563049277	/nfs/dbraw/zinc/04/92/77/563049277.db2.gz	QXHOGWWOIOOVFS-YFBXQHAESA-N	1	1	454.454	3.762	1	5		JHBFMO
Cc1ccc(CCNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059785053	563209189	/nfs/dbraw/zinc/20/91/89/563209189.db2.gz	JMGDCZKPKPJJOJ-NAKRPHOHSA-N	1	1	484.556	3.867	3	5		JHBFMO
O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@@H]5C4)c3cc21	ZINC000045167966	563173423	/nfs/dbraw/zinc/17/34/23/563173423.db2.gz	KBXMWBVXGXDVAD-OAQYLSRUSA-N	1	1	457.534	3.559	1	5		JHBFMO
O=C(NCc1ccccc1)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059837282	563209275	/nfs/dbraw/zinc/20/92/75/563209275.db2.gz	LAEJUFUJAZTSIG-ZEQKJWHPSA-N	1	1	456.502	3.516	3	5	aggregator	JHBFMO
Cc1ccc(CNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000059954860	563209402	/nfs/dbraw/zinc/20/94/02/563209402.db2.gz	AROILADSLQXSAC-SQHAQQRYSA-N	1	1	470.529	3.825	3	5		JHBFMO
O=C(CN1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)C[NH+]4CCCCC4)c3nc21	ZINC000045299730	563185368	/nfs/dbraw/zinc/18/53/68/563185368.db2.gz	OCSNYSDZUHNRMN-UHFFFAOYSA-N	1	1	487.648	3.592	1	5		JHBFMO
COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cc([N+](=O)[O-])ccc5sc4c3=O)C[C@@H]21	ZINC000013807875	562995470	/nfs/dbraw/zinc/99/54/70/562995470.db2.gz	AWELRFDLBAVQSC-IFXJQAMLSA-N	1	1	492.557	3.895	1	5		JHBFMO
Cn1ccc2ccc3c4[nH]c5c(cccc5CC[N@H+]5CCC[C@H]5CO)c4c4c(c3c21)C(=O)NC4=O	ZINC000013535131	562972587	/nfs/dbraw/zinc/97/25/87/562972587.db2.gz	WMUGNCAVDUVWIE-KRWDZBQOSA-N	1	1	466.541	3.849	1	5		JHBFMO
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCC[NH+]4CCOCC4)cc3)cc1)C2	ZINC000045317574	563187647	/nfs/dbraw/zinc/18/76/47/563187647.db2.gz	UZFLQPQOVMLOEE-DEOSSOPVSA-N	1	1	494.548	3.537	1	5		JHBFMO
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(OCCC[NH+]4CCOCC4)cc3)c1)C2	ZINC000045283657	563183455	/nfs/dbraw/zinc/18/34/55/563183455.db2.gz	QFDDDJURIOJUQA-DEOSSOPVSA-N	1	1	494.548	3.537	1	5		JHBFMO