smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[N+](C)(CC)CCc1cn(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC)cc12	ZINC000028474432	563065845	/nfs/dbraw/zinc/06/58/45/563065845.db2.gz	YHVIOMNAUGFZNJ-UHFFFAOYSA-O	1	0	458.604	3.874	1	5		JHBFRO
O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1	ZINC000043019966	563164920	/nfs/dbraw/zinc/16/49/20/563164920.db2.gz	HYQMMFAEGAPILY-FQEVSTJZSA-N	1	0	466.563	3.976	1	5		JHBFRO
COc1ccc2c(c1)n(CC[N@@H+]1CCC[C@H]1CO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)NC2=O	ZINC000013535076	562972570	/nfs/dbraw/zinc/97/25/70/562972570.db2.gz	RJJJYNLCFWBFRI-KRWDZBQOSA-N	1	0	496.567	3.788	1	5		JHBFRO
C[C@@H]1CCCC[N@@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000015936258	563012126	/nfs/dbraw/zinc/01/21/26/563012126.db2.gz	OCPFXSLOPPLZAV-XMSQKQJNSA-N	1	0	467.570	3.618	3	5		JHBFRO
COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CC[NH+]3CCCCC3)c2cc1OC)OCO5	ZINC000028385552	563063199	/nfs/dbraw/zinc/06/31/99/563063199.db2.gz	SGKTWXFRZASYMC-UHFFFAOYSA-N	1	0	461.518	3.935	1	5		JHBFRO
CC/[NH+]=c1/cc2oc3cc(NCCC(=O)N[C@@H](C)C(=O)OC)c4ccccc4c3nc-2cc1C	ZINC000029057749	563093700	/nfs/dbraw/zinc/09/37/00/563093700.db2.gz	NMWYRUOSJGDZSE-FSPSLNBNSA-N	1	0	460.534	3.795	1	5		JHBFRO
C[N+]1(C)CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1	ZINC000040422436	563141872	/nfs/dbraw/zinc/14/18/72/563141872.db2.gz	MRHIFZVSCXGDSL-UHFFFAOYSA-O	1	0	458.582	3.904	1	5		JHBFRO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@+](C)(Cc2ccccc2Cl)CCO1	ZINC000253638008	717166706	/nfs/dbraw/zinc/16/67/06/717166706.db2.gz	KXADVFBULSVGRW-OQRWROFFSA-O	1	0	453.390	3.750	1	5		JHBFRO
CCOc1cc2c3cc(OC)c(OC)cc3c[n+](C)c2c2cc(OC)c(OS(C)(=O)=O)cc12	ZINC000026580203	563031410	/nfs/dbraw/zinc/03/14/10/563031410.db2.gz	QHLDZSIBGWLAEA-UHFFFAOYSA-N	1	0	472.539	3.734	1	5		JHBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CC[NH+]3CCCCC3)c(=O)c2cc1OC)OCO5	ZINC000028520870	563066220	/nfs/dbraw/zinc/06/62/20/563066220.db2.gz	JYBQLDBWCGWHOV-UHFFFAOYSA-N	1	0	461.518	3.935	1	5		JHBFRO
CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	ZINC000043022816	563165133	/nfs/dbraw/zinc/16/51/33/563165133.db2.gz	RZZFBQBYOJVYAG-GFCCVEGCSA-N	1	0	468.464	3.549	1	5		JHBFRO
CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+][C@@H](C)C3)c(F)c21	ZINC000043022818	563165169	/nfs/dbraw/zinc/16/51/69/563165169.db2.gz	RZZFBQBYOJVYAG-LBPRGKRZSA-N	1	0	468.464	3.549	1	5		JHBFRO
Cc1ccc(CCNC(=O)[C@@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000061695568	563209564	/nfs/dbraw/zinc/20/95/64/563209564.db2.gz	FAVMDLIZKAPHSY-LEAFIULHSA-N	1	0	484.556	3.867	3	5		JHBFRO
CC[N@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC(=O)NC)c1	ZINC000003792620	562928207	/nfs/dbraw/zinc/92/82/07/562928207.db2.gz	WLLAZGPHIJSNGO-UHFFFAOYSA-N	1	0	468.510	3.601	1	5		JHBFRO
O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)c(CO)c3[nH]c1c1c2c2cccc3c2n1CC[NH2+]C3	ZINC000014945563	563006663	/nfs/dbraw/zinc/00/66/63/563006663.db2.gz	OBRAUYHLVJPPJU-UHFFFAOYSA-N	1	0	478.430	3.927	1	5		JHBFRO
CCn1cnc2c1nc(N1CCC([NH+]3CCCCC3)CC1)nc2Nc1cccc([N+](=O)[O-])c1	ZINC000028629310	563071660	/nfs/dbraw/zinc/07/16/60/563071660.db2.gz	RZFUKSDCEDFYJZ-UHFFFAOYSA-N	1	0	450.547	3.953	1	5		JHBFRO
O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccccc3)cc2)c1	ZINC000043077219	563166793	/nfs/dbraw/zinc/16/67/93/563166793.db2.gz	PQTZELIXLXRZKD-QFIPXVFZSA-N	1	0	466.563	3.976	1	5		JHBFRO
CC[N@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC	ZINC000001551097	562921219	/nfs/dbraw/zinc/92/12/19/562921219.db2.gz	ODBWMWPTKWDFGF-UHFFFAOYSA-N	1	0	455.511	3.900	1	5		JHBFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1	ZINC000013765349	562990531	/nfs/dbraw/zinc/99/05/31/562990531.db2.gz	WILIJFNSVIDRNY-UHFFFAOYSA-N	1	0	475.553	3.970	1	5		JHBFRO
C=C1[NH2+]C(=C)C(C(=O)OCCNC(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC	ZINC000019923939	563015427	/nfs/dbraw/zinc/01/54/27/563015427.db2.gz	JBULDSHIIYPJFT-ZYBJGNRLSA-N	1	0	494.504	3.601	1	5		JHBFRO
COc1cc2c(cc1OC)S[C@@H](C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2	ZINC000028459083	563064375	/nfs/dbraw/zinc/06/43/75/563064375.db2.gz	LZGLANLBIUAGIM-JOCHJYFZSA-N	1	0	455.512	3.760	1	5		JHBFRO
O=C(NCC1CCCCC1)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059878642	563209363	/nfs/dbraw/zinc/20/93/63/563209363.db2.gz	GIVSLKLPTIOHAZ-JYFHCDHNSA-N	1	0	462.550	3.896	3	5	aggregator	JHBFRO
COc1cc2c(cc1OC)[C@@]13CC[N@+]4(Cc5ccccc5)CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@H]34	ZINC000253793490	717168686	/nfs/dbraw/zinc/16/86/86/717168686.db2.gz	XFMQETLKDRNYRE-AZCMBICUSA-N	1	0	485.604	3.825	1	5	in-vitro	JHBFRO
CC[NH+](CC)CCn1nc2c3c1ccc(CNS(C)(=O)=O)c3sc1ccc(OC)cc21	ZINC000000838521	562919213	/nfs/dbraw/zinc/91/92/13/562919213.db2.gz	ZZVNIWZLYQCZEA-UHFFFAOYSA-N	1	0	460.625	3.804	1	5		JHBFRO
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	563086893	/nfs/dbraw/zinc/08/68/93/563086893.db2.gz	VPLGARHHMTZLFB-XLGIIRLISA-N	1	0	492.620	3.766	1	5		JHBFRO
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	ZINC000043012274	563164171	/nfs/dbraw/zinc/16/41/71/563164171.db2.gz	XFWZAFKIUTYVCP-UHFFFAOYSA-N	1	0	453.499	3.755	1	5		JHBFRO
C[C@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1	ZINC000049032629	563198002	/nfs/dbraw/zinc/19/80/02/563198002.db2.gz	ZOJLYVTZVSTVRN-IRLDBZIGSA-N	1	0	494.592	3.563	1	5		JHBFRO
C[N+](C)(CCO)Cc1cn(CCCCn2c3ccccc3c3ccc4c(C=O)c[nH]c4c32)nn1	ZINC000073278488	717134137	/nfs/dbraw/zinc/13/41/37/717134137.db2.gz	WXCIWTZRWIINEJ-UHFFFAOYSA-O	1	0	459.574	3.729	1	5		JHBFRO
COc1cccc(CN(CC[N+]2(C)CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1	ZINC000073196400	717134416	/nfs/dbraw/zinc/13/44/16/717134416.db2.gz	DBIVXVCVFWAGCX-UHFFFAOYSA-O	1	0	473.601	3.855	1	5		JHBFRO
C[NH2+][C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@@H](O)NC4=O	ZINC000027327397	563042962	/nfs/dbraw/zinc/04/29/62/563042962.db2.gz	YSVVBGPTTSJYPA-HUEYVCMBSA-N	1	0	482.540	3.845	1	5		JHBFRO
Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@H](CCCC[NH3+])C(N)=O)no2)cc1	ZINC000029558578	563106830	/nfs/dbraw/zinc/10/68/30/563106830.db2.gz	YWILPMLYUCJMHH-JOCHJYFZSA-N	1	0	451.527	3.543	1	5		JHBFRO
CCOC(=O)c1cc2cc(OCCC[NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1	ZINC000045253679	563182121	/nfs/dbraw/zinc/18/21/21/563182121.db2.gz	DMYRDNIPXHYLPR-UHFFFAOYSA-N	1	0	452.511	3.844	1	5		JHBFRO
COc1ccc(CNC(=O)[C@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059796500	563209216	/nfs/dbraw/zinc/20/92/16/563209216.db2.gz	ORGQCORWSNJSAD-SQHAQQRYSA-N	1	0	486.528	3.525	3	5	aggregator	JHBFRO
O=C(NCCc1cccs1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695564	563209514	/nfs/dbraw/zinc/20/95/14/563209514.db2.gz	KMSALHUCZNBRKQ-RCZVLFRGSA-N	1	0	476.558	3.620	3	5		JHBFRO
Cc1ccc(CCNC(=O)[C@@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059785052	563209180	/nfs/dbraw/zinc/20/91/80/563209180.db2.gz	JMGDCZKPKPJJOJ-LEAFIULHSA-N	1	0	484.556	3.867	3	5		JHBFRO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N+](C)(Cc2ccccc2Cl)CCO1	ZINC000034402803	717124038	/nfs/dbraw/zinc/12/40/38/717124038.db2.gz	KXADVFBULSVGRW-DKEDTHNGSA-O	1	0	453.390	3.750	1	5		JHBFRO
COc1ccc(CN(CC[N@H+](C)CCNc2ccc([N+](=O)[O-])c3nonc32)c2ccccn2)cc1	ZINC000013488712	562968331	/nfs/dbraw/zinc/96/83/31/562968331.db2.gz	DMLAXLOYQGGDLU-UHFFFAOYSA-N	1	0	477.525	3.585	1	5		JHBFRO
O=C1NC(=O)c2c1c1c3ccc(CN4CC[NH2+]CC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000023357938	563020106	/nfs/dbraw/zinc/02/01/06/563020106.db2.gz	ISDMYEPLNBTHKS-UHFFFAOYSA-N	1	0	463.541	3.664	1	5		JHBFRO
C[NH2+][C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027325026	563042974	/nfs/dbraw/zinc/04/29/74/563042974.db2.gz	POTTVLREWUNNRO-XCXUBNKDSA-N	1	0	480.524	3.994	1	5		JHBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OCc3ccc(OC(F)(F)F)cc3)cc1)C2	ZINC000040380229	563137642	/nfs/dbraw/zinc/13/76/42/563137642.db2.gz	KGGDRDWVGSUXKG-INIZCTEOSA-N	1	0	464.400	3.820	1	5		JHBFRO
O=C1C[C@@H]2OCC=C3C[N@@+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64	ZINC000253685286	717167916	/nfs/dbraw/zinc/16/79/16/717167916.db2.gz	DRSDJKDCKVMDBD-BVHOIRNDSA-N	1	0	470.549	3.716	1	5		JHBFRO
C[C@H]1CCCC[N@@H+]1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000015936259	563012109	/nfs/dbraw/zinc/01/21/09/563012109.db2.gz	OCPFXSLOPPLZAV-PGRDOPGGSA-N	1	0	467.570	3.618	3	5		JHBFRO
C[NH2+][C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@H](O)NC4=O	ZINC000027321020	563042834	/nfs/dbraw/zinc/04/28/34/563042834.db2.gz	YSVVBGPTTSJYPA-XEDQVFLKSA-N	1	0	482.540	3.845	1	5		JHBFRO
O=C(NCc1ccccc1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059818399	563209238	/nfs/dbraw/zinc/20/92/38/563209238.db2.gz	BYZMBNJALWXFPP-ZEQKJWHPSA-N	1	0	456.502	3.516	3	5		JHBFRO
COc1c(Br)cc(CC(=O)NCCCCC[N+](C)(C)C)cc1Br	ZINC000103242543	717146599	/nfs/dbraw/zinc/14/65/99/717146599.db2.gz	ZFCFWTKTJYTCIV-UHFFFAOYSA-O	1	0	451.223	3.755	1	5		JHBFRO
[NH3+]CCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12	ZINC000013743215	562987672	/nfs/dbraw/zinc/98/76/72/562987672.db2.gz	RGPLSFRRJSKYHV-UHFFFAOYSA-N	1	0	479.581	3.865	1	5		JHBFRO
Cc1n(Cc2ccc([N+](=O)[O-])cc2)cc[n+]1CCC(C(N)=O)(c1ccccc1)c1ccccc1	ZINC000026822959	563035781	/nfs/dbraw/zinc/03/57/81/563035781.db2.gz	WSHWFOZEDOMOJY-UHFFFAOYSA-O	1	0	455.538	3.902	1	5		JHBFRO
Cc1cc2c(cc1C)[n+](=O)c1cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C)cc1n2O	ZINC000027211669	563042085	/nfs/dbraw/zinc/04/20/85/563042085.db2.gz	INKWFVFMKATOIG-UHFFFAOYSA-N	1	0	488.524	3.742	1	5		JHBFRO
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	563086910	/nfs/dbraw/zinc/08/69/10/563086910.db2.gz	YWEBUXXFZXCBMS-QZTZHPFYSA-N	1	0	499.011	3.641	1	5		JHBFRO
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	563207413	/nfs/dbraw/zinc/20/74/13/563207413.db2.gz	WZUZZJOQIBQWOW-KDOFPFPSSA-N	1	0	488.928	3.808	1	5		JHBFRO
COc1ccc(CNC(=O)[C@@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059796499	563209226	/nfs/dbraw/zinc/20/92/26/563209226.db2.gz	ORGQCORWSNJSAD-SHQCIBLASA-N	1	0	486.528	3.525	3	5	aggregator	JHBFRO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N+](C)(Cc2ccccc2Cl)CCO1	ZINC000034402804	717124005	/nfs/dbraw/zinc/12/40/05/717124005.db2.gz	KXADVFBULSVGRW-CJKOFORZSA-O	1	0	453.390	3.750	1	5		JHBFRO
O=C1C[C@@H]2OCC=C3C[N+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64	ZINC000039037359	717126800	/nfs/dbraw/zinc/12/68/00/717126800.db2.gz	DRSDJKDCKVMDBD-IRXQSMARSA-N	1	0	470.549	3.716	1	5		JHBFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000073161451	717133741	/nfs/dbraw/zinc/13/37/41/717133741.db2.gz	JHOZGFQMXDYMCZ-TZVITEJDSA-N	1	0	463.646	3.963	1	5		JHBFRO
Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH+]5CCC(O)CC5)c4c4c(c3c21)C(=O)NC4=O	ZINC000013535126	562972615	/nfs/dbraw/zinc/97/26/15/562972615.db2.gz	APALQVMWCDGRJB-UHFFFAOYSA-N	1	0	466.541	3.849	1	5		JHBFRO
COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2	ZINC000013558926	562974559	/nfs/dbraw/zinc/97/45/59/562974559.db2.gz	DINYFIDAEWWIIO-HXUWFJFHSA-N	1	0	469.538	3.544	1	5		JHBFRO
COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n(CC[N@H+](C)Cc1ccccc1)c2=O)OCO4	ZINC000040979320	563162312	/nfs/dbraw/zinc/16/23/12/563162312.db2.gz	CGWYTAZNRFDNIX-UHFFFAOYSA-N	1	0	498.539	3.976	1	5		JHBFRO
Cc1ccc(CNC(=O)[C@@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000061695566	563209526	/nfs/dbraw/zinc/20/95/26/563209526.db2.gz	RCWPOCZDTRGRIQ-SHQCIBLASA-N	1	0	470.529	3.825	3	5	aggregator	JHBFRO
Cc1ccc(CCNC(=O)[C@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000061695569	563209553	/nfs/dbraw/zinc/20/95/53/563209553.db2.gz	FAVMDLIZKAPHSY-NAKRPHOHSA-N	1	0	484.556	3.867	3	5		JHBFRO
COc1cc2c(cc1OC)[C@@]13CC[N@@+]4(Cc5ccccc5)CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@H]34	ZINC000253793483	717168723	/nfs/dbraw/zinc/16/87/23/717168723.db2.gz	XFMQETLKDRNYRE-AFKKHMOVSA-N	1	0	485.604	3.825	1	5	in-vitro	JHBFRO
Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH+]5CCOCC5)c4c4c(c3c21)C(=O)NC4=O	ZINC000013535137	562972612	/nfs/dbraw/zinc/97/26/12/562972612.db2.gz	BDOCJJUGIOCUKN-UHFFFAOYSA-N	1	0	452.514	3.724	1	5		JHBFRO
COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2	ZINC000013558927	562974580	/nfs/dbraw/zinc/97/45/80/562974580.db2.gz	DINYFIDAEWWIIO-FQEVSTJZSA-N	1	0	469.538	3.544	1	5		JHBFRO
COc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1	ZINC000013732717	562985516	/nfs/dbraw/zinc/98/55/16/562985516.db2.gz	WBOYNTIPZOVUHX-AREMUKBSSA-O	1	0	486.596	3.733	1	5		JHBFRO
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21	ZINC000043069931	563166241	/nfs/dbraw/zinc/16/62/41/563166241.db2.gz	KQVHOGMUVXIHNQ-GFCCVEGCSA-N	1	0	469.448	3.814	1	5		JHBFRO
Cc1ccc(CNC(=O)[C@@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000059954858	563209415	/nfs/dbraw/zinc/20/94/15/563209415.db2.gz	AROILADSLQXSAC-SHQCIBLASA-N	1	0	470.529	3.825	3	5		JHBFRO
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCC[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000015937472	563012399	/nfs/dbraw/zinc/01/23/99/563012399.db2.gz	DLEWAQNKEPSAIH-XMMPIXPASA-N	1	0	489.576	3.531	3	5		JHBFRO
C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1	ZINC000058512555	563206820	/nfs/dbraw/zinc/20/68/20/563206820.db2.gz	ZOJLYVTZVSTVRN-RBBKRZOGSA-N	1	0	494.592	3.563	1	5		JHBFRO
CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1cccc([N+](=O)[O-])c1	ZINC000027741582	563051057	/nfs/dbraw/zinc/05/10/57/563051057.db2.gz	KBCUYBORQXGCCG-LOSJGSFVSA-N	1	0	459.546	3.993	1	5		JHBFRO
C[C@]([NH3+])(CO)CCc1ccc(OCCCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1	ZINC000028565013	563069282	/nfs/dbraw/zinc/06/92/82/563069282.db2.gz	DZNQSVTWQGGXRK-HSZRJFAPSA-N	1	0	457.531	3.825	1	5		JHBFRO
O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccccc3)cc2)cc1	ZINC000043078868	563166918	/nfs/dbraw/zinc/16/69/18/563166918.db2.gz	XNILBPISYRRGDM-QFIPXVFZSA-N	1	0	466.563	3.976	1	5		JHBFRO
CC[NH+](CC)CCNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1	ZINC000045188529	563174782	/nfs/dbraw/zinc/17/47/82/563174782.db2.gz	AYBJXIQLKGYXND-UHFFFAOYSA-N	1	0	479.541	3.952	1	5		JHBFRO
C[NH+](C)CCNC(=O)c1cccc2c3ccccc3c(-c3ccc(NS(C)(=O)=O)cc3)nc12	ZINC000027873056	563052521	/nfs/dbraw/zinc/05/25/21/563052521.db2.gz	SPPYTQZERLMWMH-UHFFFAOYSA-N	1	0	462.575	3.718	1	5		JHBFRO
O=C(c1c2ccccc2cc2ccccc21)N1CC[NH+](C2CCN(C(=O)N3CCOCC3)CC2)CC1	ZINC000049067798	563200798	/nfs/dbraw/zinc/20/07/98/563200798.db2.gz	ICGMBLOBPRZQSW-UHFFFAOYSA-N	1	0	486.616	3.667	1	5		JHBFRO
O=C(NCCc1cccs1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478399	562967215	/nfs/dbraw/zinc/96/72/15/562967215.db2.gz	KMSALHUCZNBRKQ-RDGATRHJSA-N	1	0	476.558	3.620	3	5		JHBFRO
O=C(NCC1CCCCC1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478403	562967281	/nfs/dbraw/zinc/96/72/81/562967281.db2.gz	GIVSLKLPTIOHAZ-BVAGGSTKSA-N	1	0	462.550	3.896	3	5	aggregator	JHBFRO
C[C@@H](Cc1ccc2c(c1)OCO2)C[N@@H+]1CCC[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1	ZINC000049032627	563198006	/nfs/dbraw/zinc/19/80/06/563198006.db2.gz	ZOJLYVTZVSTVRN-UNMCSNQZSA-N	1	0	494.592	3.563	1	5		JHBFRO
O=C(NCc1ccccc1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059837283	563209291	/nfs/dbraw/zinc/20/92/91/563209291.db2.gz	LAEJUFUJAZTSIG-BVAGGSTKSA-N	1	0	456.502	3.516	3	5	aggregator	JHBFRO
COc1cccc(CNC(=O)[C@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1	ZINC000059796511	563209254	/nfs/dbraw/zinc/20/92/54/563209254.db2.gz	JGLYKVTXONJOFT-SQHAQQRYSA-N	1	0	486.528	3.525	3	5	aggregator	JHBFRO
Cc1ccc(CNC(=O)[C@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000061695567	563209521	/nfs/dbraw/zinc/20/95/21/563209521.db2.gz	RCWPOCZDTRGRIQ-SQHAQQRYSA-N	1	0	470.529	3.825	3	5	aggregator	JHBFRO
O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64	ZINC000253685276	717167949	/nfs/dbraw/zinc/16/79/49/717167949.db2.gz	DRSDJKDCKVMDBD-BQINMKFVSA-N	1	0	470.549	3.716	1	5		JHBFRO
CC[NH+](CC)CCNC(=O)c1cc2cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)ccc2[nH]1	ZINC000001861197	562923759	/nfs/dbraw/zinc/92/37/59/562923759.db2.gz	MUCCJOIIZBIVEE-UHFFFAOYSA-N	1	0	462.510	3.881	1	5		JHBFRO
COc1cccc(CNC(=O)[C@@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1	ZINC000059796510	563209229	/nfs/dbraw/zinc/20/92/29/563209229.db2.gz	JGLYKVTXONJOFT-SHQCIBLASA-N	1	0	486.528	3.525	3	5	aggregator	JHBFRO
O=C(NCC1CCCCC1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059878640	563209385	/nfs/dbraw/zinc/20/93/85/563209385.db2.gz	GIVSLKLPTIOHAZ-ZEQKJWHPSA-N	1	0	462.550	3.896	3	5	aggregator	JHBFRO
O=C(NCCc1cccs1)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695565	563209499	/nfs/dbraw/zinc/20/94/99/563209499.db2.gz	KMSALHUCZNBRKQ-WIOPSUGQSA-N	1	0	476.558	3.620	3	5		JHBFRO
Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH+]5CCC(C(N)=O)CC5)c4c4c(c3c21)C(=O)NC4=O	ZINC000013535117	562972576	/nfs/dbraw/zinc/97/25/76/562972576.db2.gz	LEJHMQJABOLACY-UHFFFAOYSA-N	1	0	493.567	3.589	1	5		JHBFRO
COc1cc2c(C(=O)NCCC[NH+](C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC	ZINC000028389104	563063419	/nfs/dbraw/zinc/06/34/19/563063419.db2.gz	ZWTQXNQLJGNTJR-UHFFFAOYSA-N	1	0	461.518	3.969	1	5		JHBFRO
COc1cc2c(cc1OC)[C@@]13CC[N+]4(Cc5ccccc5)CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@H]34	ZINC000043911237	717129299	/nfs/dbraw/zinc/12/92/99/717129299.db2.gz	XFMQETLKDRNYRE-QIBSSCBHSA-N	1	0	485.604	3.825	1	5	in-vitro	JHBFRO
CCOCCC(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCC[NH+](C)C)c(C)c1n2C	ZINC000026287109	563025654	/nfs/dbraw/zinc/02/56/54/563025654.db2.gz	NMESGGYYRHOTQR-UHFFFAOYSA-N	1	0	476.577	3.812	1	5		JHBFRO
COc1cc2c(cc1OC)S[C@H](C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2	ZINC000028459081	563064399	/nfs/dbraw/zinc/06/43/99/563064399.db2.gz	LZGLANLBIUAGIM-QFIPXVFZSA-N	1	0	455.512	3.760	1	5		JHBFRO
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	563097889	/nfs/dbraw/zinc/09/78/89/563097889.db2.gz	HJVFHJSWZHQVMV-VMGNSXQWSA-N	1	0	494.636	3.755	1	5		JHBFRO
COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1	ZINC000013732714	562985501	/nfs/dbraw/zinc/98/55/01/562985501.db2.gz	WBOYNTIPZOVUHX-SANMLTNESA-O	1	0	486.596	3.733	1	5		JHBFRO
Cn1cc(C2=C(c3c4ccccc4n4c3C[C@H](C[N+](C)(C)C)CC4)C(=O)NC2=O)c2ccccc21	ZINC000013861127	563002374	/nfs/dbraw/zinc/00/23/74/563002374.db2.gz	ACDXNHQLUBRPFY-GOSISDBHSA-O	1	0	467.593	3.969	1	5		JHBFRO
COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccc(F)c([N+](=O)[O-])c4)C=C[C@@]31CC[N@@H+](C)C2	ZINC000027656675	563049275	/nfs/dbraw/zinc/04/92/75/563049275.db2.gz	QXHOGWWOIOOVFS-YFBXQHAESA-N	1	0	454.454	3.762	1	5		JHBFRO
Cc1ccc(CCNC(=O)[C@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1	ZINC000059785053	563209188	/nfs/dbraw/zinc/20/91/88/563209188.db2.gz	JMGDCZKPKPJJOJ-NAKRPHOHSA-N	1	0	484.556	3.867	3	5		JHBFRO
COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2C[C@H](O)C[NH+](C)C)C(=O)NC3	ZINC000027708121	563049647	/nfs/dbraw/zinc/04/96/47/563049647.db2.gz	XIXAQIBBURNBNH-OAHLLOKOSA-N	1	0	456.546	3.614	1	5		JHBFRO
Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@@H](CCCC[NH3+])C(N)=O)no2)cc1	ZINC000029558574	563106818	/nfs/dbraw/zinc/10/68/18/563106818.db2.gz	YWILPMLYUCJMHH-QFIPXVFZSA-N	1	0	451.527	3.543	1	5		JHBFRO
C=C1[NH2+]C(=C)C(C(=O)OCCNC(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC	ZINC000019923937	563015440	/nfs/dbraw/zinc/01/54/40/563015440.db2.gz	JBULDSHIIYPJFT-XTRDBKMLSA-N	1	0	494.504	3.601	1	5		JHBFRO
O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2cc3nccc(N4CC[N@@H+]5CCC[C@@H]5C4)c3cc21	ZINC000045167966	563173422	/nfs/dbraw/zinc/17/34/22/563173422.db2.gz	KBXMWBVXGXDVAD-OAQYLSRUSA-N	1	0	457.534	3.559	1	5		JHBFRO
O=C(NCc1ccccc1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059837282	563209274	/nfs/dbraw/zinc/20/92/74/563209274.db2.gz	LAEJUFUJAZTSIG-ZEQKJWHPSA-N	1	0	456.502	3.516	3	5	aggregator	JHBFRO
Cc1ccc(CNC(=O)[C@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1	ZINC000059954860	563209401	/nfs/dbraw/zinc/20/94/01/563209401.db2.gz	AROILADSLQXSAC-SQHAQQRYSA-N	1	0	470.529	3.825	3	5		JHBFRO
Cn1cc(C2=C(c3c4ccccc4n4c3C[C@@H](C[N+](C)(C)C)CC4)C(=O)NC2=O)c2ccccc21	ZINC000013861126	563002366	/nfs/dbraw/zinc/00/23/66/563002366.db2.gz	ACDXNHQLUBRPFY-SFHVURJKSA-O	1	0	467.593	3.969	1	5		JHBFRO
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CC[NH2+][C@@H](C)C3)c(F)c21	ZINC000043069935	563166225	/nfs/dbraw/zinc/16/62/25/563166225.db2.gz	KQVHOGMUVXIHNQ-LBPRGKRZSA-N	1	0	469.448	3.814	1	5		JHBFRO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@+](C)(Cc2ccccc2Cl)CCO1	ZINC000253638004	717166325	/nfs/dbraw/zinc/16/63/25/717166325.db2.gz	KXADVFBULSVGRW-CHAGWJKLSA-O	1	0	453.390	3.750	1	5		JHBFRO
COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cc([N+](=O)[O-])ccc5sc4c3=O)C[C@@H]21	ZINC000013807875	562995467	/nfs/dbraw/zinc/99/54/67/562995467.db2.gz	AWELRFDLBAVQSC-IFXJQAMLSA-N	1	0	492.557	3.895	1	5		JHBFRO
CC/[NH+]=c1/cc2oc3cc(NCCC(=O)N[C@H](C)C(=O)OC)c4ccccc4c3nc-2cc1C	ZINC000029057754	563093654	/nfs/dbraw/zinc/09/36/54/563093654.db2.gz	NMWYRUOSJGDZSE-GYRQNLHBSA-N	1	0	460.534	3.795	1	5		JHBFRO
COc1ccc2nccc(NC(=O)C3CCC([NH2+]Cc4cnc(SC)c([N+](=O)[O-])c4)CC3)c2n1	ZINC000045192918	563176490	/nfs/dbraw/zinc/17/64/90/563176490.db2.gz	QEDQWCAJAVTMHD-UHFFFAOYSA-N	1	0	482.566	3.951	1	5		JHBFRO
COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2c1	ZINC000045322172	563188465	/nfs/dbraw/zinc/18/84/65/563188465.db2.gz	ONRSMXZXXUYPCL-QHCPKHFHSA-N	1	0	484.940	3.733	1	5		JHBFRO
O=C(N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1	ZINC000003933597	562930169	/nfs/dbraw/zinc/93/01/69/562930169.db2.gz	CBWGSRNEOFXWKO-BYVYTNPCSA-O	1	0	469.652	3.850	1	5		JHBFRO
Cn1ccc2ccc3c4[nH]c5c(cccc5CC[N@@H+]5CCC[C@H]5CO)c4c4c(c3c21)C(=O)NC4=O	ZINC000013535131	562972585	/nfs/dbraw/zinc/97/25/85/562972585.db2.gz	WMUGNCAVDUVWIE-KRWDZBQOSA-N	1	0	466.541	3.849	1	5		JHBFRO
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCC[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000015937473	563012402	/nfs/dbraw/zinc/01/24/02/563012402.db2.gz	DLEWAQNKEPSAIH-DEOSSOPVSA-N	1	0	489.576	3.531	3	5		JHBFRO
C[NH2+][C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O	ZINC000027321025	563042825	/nfs/dbraw/zinc/04/28/25/563042825.db2.gz	PBCZSGKMGDDXIJ-GPHQECDSSA-N	1	0	482.540	3.845	1	5		JHBFRO
C[NH+](C)CCOc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1I	ZINC000045230160	563181089	/nfs/dbraw/zinc/18/10/89/563181089.db2.gz	VPHXQYKZEWHKOD-UHFFFAOYSA-N	1	0	470.267	3.784	1	5		JHBFRO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@+](C)(Cc2ccccc2Cl)CCO1	ZINC000253638009	717166579	/nfs/dbraw/zinc/16/65/79/717166579.db2.gz	KXADVFBULSVGRW-RKOGDMNLSA-O	1	0	453.390	3.750	1	5		JHBFRO
[NH3+]CC1CCC(CNc2nc(NC(=O)c3ccccc3Br)ncc2[N+](=O)[O-])CC1	ZINC000028898613	563085936	/nfs/dbraw/zinc/08/59/36/563085936.db2.gz	XTLFCIBDNGKLHI-UHFFFAOYSA-N	1	0	463.336	3.577	1	5		JHBFRO
COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5ccncc5)c4)cc3c2cc1OC	ZINC000049088028	563201639	/nfs/dbraw/zinc/20/16/39/563201639.db2.gz	YBRYILPNEOTARN-SFHVURJKSA-N	1	0	482.544	3.788	1	5		JHBFRO
O=C(NCc1ccccc1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059818400	563209250	/nfs/dbraw/zinc/20/92/50/563209250.db2.gz	BYZMBNJALWXFPP-BVAGGSTKSA-N	1	0	456.502	3.516	3	5		JHBFRO
COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2C[C@@H](O)C[NH+](C)C)C(=O)NC3	ZINC000027708116	563049630	/nfs/dbraw/zinc/04/96/30/563049630.db2.gz	XIXAQIBBURNBNH-HNNXBMFYSA-N	1	0	456.546	3.614	1	5		JHBFRO
C[NH2+][C@H]1C[C@@H]2O[C@](C)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	ZINC000030726255	563107840	/nfs/dbraw/zinc/10/78/40/563107840.db2.gz	YFYYWLWHOINTHH-ZHRWAWIBSA-N	1	0	452.514	3.700	1	5		JHBFRO
CC(=O)N1CCC2(CC1)Oc1c(I)cc(C(C)(C)C)cc1C[N+]2(C)C	ZINC000039318374	563136645	/nfs/dbraw/zinc/13/66/45/563136645.db2.gz	AQDFFMSCJNCOGT-UHFFFAOYSA-N	1	0	457.376	3.896	1	5		JHBFRO
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@+](C)(Cc2ccccc2Cl)CCO1	ZINC000253638006	717166727	/nfs/dbraw/zinc/16/67/27/717166727.db2.gz	KXADVFBULSVGRW-JWIGPWBQSA-O	1	0	453.390	3.750	1	5		JHBFRO