smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])Cc1ccc(=O)[nH]c1	ZINC000103563499	291508589	/nfs/dbraw/zinc/50/85/89/291508589.db2.gz	IWYSVGMDTGCNTQ-WXRIWMHGSA-N	1	0	496.656	3.729	1	30	biogenic,in-vitro	JHEFRO
CN(c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1)[C@@H]1CC[N@H+](C)C1	ZINC000013676340	562983344	/nfs/dbraw/zinc/98/33/44/562983344.db2.gz	BDSZVNUUBYFZNJ-RUZDIDTESA-N	1	0	473.621	3.566	1	30		JHEFRO
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833154	563000213	/nfs/dbraw/zinc/00/02/13/563000213.db2.gz	YKSPIJQUDAXYIS-AREMUKBSSA-N	1	0	453.590	3.868	1	30		JHEFRO
O=c1c2ccccc2nc2n1-c1ccc(Br)cc1/C2=N\OCC[NH+]1CCCCC1	ZINC000026382489	563026783	/nfs/dbraw/zinc/02/67/83/563026783.db2.gz	BYBQWWFFDKLCGT-LKUDQCMESA-N	1	0	453.340	3.717	1	30		JHEFRO
COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3cc(F)ccc3[C@H]3CCCC[C@]23OC)cc(OC)c1	ZINC000026970144	563038374	/nfs/dbraw/zinc/03/83/74/563038374.db2.gz	DQAREIHZOIODGI-VXKYWQOFSA-N	1	0	486.584	3.813	1	30		JHEFRO
Cc1ccc2oc(=O)c(C[C@@H](Cc3cccc(OCC[NH+]4CCCCC4)c3)C(=O)NO)cc2c1	ZINC000034852703	563117008	/nfs/dbraw/zinc/11/70/08/563117008.db2.gz	IJISOXVPVQWLAY-JOCHJYFZSA-N	1	0	464.562	3.873	1	30		JHEFRO
O=C(/C=C/c1ccoc1)S[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000045484672	563195371	/nfs/dbraw/zinc/19/53/71/563195371.db2.gz	ZNNSKGVRCJYQNY-WMSXIQBCSA-N	1	0	479.598	3.891	1	30		JHEFRO
COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@@H]3CCCC[C@]23OC)cc(OC)c1	ZINC000026938429	563037564	/nfs/dbraw/zinc/03/75/64/563037564.db2.gz	XADLEJIBRVIFNU-TXHDLLTGSA-N	1	0	468.594	3.674	1	30		JHEFRO
Cn1c(C[NH2+]Cc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O	ZINC000028389564	563063517	/nfs/dbraw/zinc/06/35/17/563063517.db2.gz	VJUPKXCPCRCWRV-UHFFFAOYSA-N	1	0	468.948	3.984	1	30		JHEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2cccc([N+](=O)[O-])c2)CC3)c1	ZINC000028649939	563073789	/nfs/dbraw/zinc/07/37/89/563073789.db2.gz	FZRXHDHNEYTLBN-OCBXDECUSA-N	1	0	489.576	3.877	1	30		JHEFRO
COc1cccc(C(=O)Nc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(N)=[NH2+])cc2)c1	ZINC000029040180	563091340	/nfs/dbraw/zinc/09/13/40/563091340.db2.gz	MDOSRCPRSHWNNO-UHFFFAOYSA-N	1	0	467.529	3.883	1	30		JHEFRO
Cc1cc(C)c(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@H](C[NH2+]C(C)C)CC3)c(C)c1	ZINC000029390388	563101639	/nfs/dbraw/zinc/10/16/39/563101639.db2.gz	WTCNYZDNOIDZMJ-GRMYTIJRSA-N	1	0	473.599	3.557	1	30		JHEFRO
CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)[C@H](CC(C)C)[NH2+]CC	ZINC000034801699	563115634	/nfs/dbraw/zinc/11/56/34/563115634.db2.gz	WFNGARIUMCOWHM-ACRUOGEOSA-N	1	0	485.735	3.804	1	30		JHEFRO
O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1	ZINC000035276015	563119898	/nfs/dbraw/zinc/11/98/98/563119898.db2.gz	GSGBEYZGSGCHBM-AREMUKBSSA-N	1	0	473.573	3.924	1	30		JHEFRO
C=CCn1cnc2c1cc(S(=O)(=O)c1cc(C(N)=[NH2+])sc1SC)cc2Br	ZINC000036330290	563125876	/nfs/dbraw/zinc/12/58/76/563125876.db2.gz	GZEJGISDZZWNCG-UHFFFAOYSA-N	1	0	471.427	3.885	1	30		JHEFRO
COc1ccc([C@H]2CC(=NN3C(=O)CNC3=S)C(C)(C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1	ZINC000045347379	563191321	/nfs/dbraw/zinc/19/13/21/563191321.db2.gz	VBGRMBZJHHCKFW-NHOZHYPDSA-N	1	0	452.580	3.578	1	30		JHEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000073160393	717133532	/nfs/dbraw/zinc/13/35/32/717133532.db2.gz	BKNNXJKQQWVAHA-JSZRZZSISA-O	1	0	477.629	3.574	1	30		JHEFRO
COC(=O)[C@H](CCSC)NC(=O)[C@H](/C=C\[C@@H](/C=C/[C@@H]([NH3+])CS)C(C)C)Cc1ccccc1	ZINC000003823555	562929279	/nfs/dbraw/zinc/92/92/79/562929279.db2.gz	PHFSQKHHIVKMCH-VZKYLMKOSA-N	1	0	478.724	3.898	1	30		JHEFRO
C[N@@H+]1CCC[C@@H](Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1	ZINC000013676352	562983357	/nfs/dbraw/zinc/98/33/57/562983357.db2.gz	NWEIXEOPBCOVDD-RUZDIDTESA-N	1	0	474.605	3.899	1	30		JHEFRO
C#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(CCC[NH+]4CCOCC4)c3)n2)s1	ZINC000034874641	563117199	/nfs/dbraw/zinc/11/71/99/563117199.db2.gz	JTIYZOLSIUAEJU-UHFFFAOYSA-N	1	0	461.591	3.577	1	30		JHEFRO
[NH3+][C@@H](CC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(F)(F)F)C1)Cc1cc(F)ccc1F	ZINC000014948938	563006979	/nfs/dbraw/zinc/00/69/79/563006979.db2.gz	QUTYSRGNWJBZBW-GFCCVEGCSA-N	1	0	470.364	3.587	1	30		JHEFRO
C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)CC1	ZINC000014957145	563007917	/nfs/dbraw/zinc/00/79/17/563007917.db2.gz	AVHVXKAONMHRSS-UHFFFAOYSA-N	1	0	498.484	3.621	1	30		JHEFRO
C[NH+]1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1	ZINC000022932248	563018448	/nfs/dbraw/zinc/01/84/48/563018448.db2.gz	VWGLHPDSAYQVRM-UHFFFAOYSA-N	1	0	460.586	3.573	1	30	in-vitro	JHEFRO
CC(=O)N1CC2(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC2)c2cc(C[NH3+])ccc21	ZINC000029126337	563095199	/nfs/dbraw/zinc/09/51/99/563095199.db2.gz	OHQWNMFPPJISAA-UHFFFAOYSA-N	1	0	453.542	3.679	1	30		JHEFRO
Cc1ccc2oc(=O)c(C[C@@H](Cc3ccc(OCC[NH+]4CCCCC4)cc3)C(=O)NO)cc2c1	ZINC000034852260	563117006	/nfs/dbraw/zinc/11/70/06/563117006.db2.gz	ARCRXGOGDAPKEY-JOCHJYFZSA-N	1	0	464.562	3.873	1	30		JHEFRO
[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F	ZINC000036311004	563125669	/nfs/dbraw/zinc/12/56/69/563125669.db2.gz	VZCRKITZXZKETR-NOZJJQNGSA-N	1	0	489.342	3.510	1	30		JHEFRO
CCC[NH+]1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1	ZINC000036351984	563127205	/nfs/dbraw/zinc/12/72/05/563127205.db2.gz	ADROOOBIKREWPX-UHFFFAOYSA-N	1	0	490.604	3.992	1	30		JHEFRO
COc1cc2c(cc1OCCCN1CC[NH2+]CC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1	ZINC000040395752	563139384	/nfs/dbraw/zinc/13/93/84/563139384.db2.gz	UNTWUTXKSWDHOV-UHFFFAOYSA-N	1	0	489.605	3.725	1	30		JHEFRO
Nc1cc(CCCOc2cc(CC[C@@H](O)[C@H]3CC#C[C@@H](CCO)CCCC[C@@H]3O)ccc2O)cc[nH+]1	ZINC000085632060	560067633	/nfs/dbraw/zinc/06/76/33/560067633.db2.gz	QYCNEBBBGSKHEG-CPPMQADQSA-N	1	0	496.648	3.618	1	30	biogenic,in-vitro	JHEFRO
N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2O)cc1-c1ccc(C(=O)NCC[NH3+])cc1	ZINC000049803039	563204073	/nfs/dbraw/zinc/20/40/73/563204073.db2.gz	LIDSCVBVFZUFSI-UHFFFAOYSA-N	1	0	483.553	3.995	1	30		JHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncn1	ZINC000103290292	717146464	/nfs/dbraw/zinc/14/64/64/717146464.db2.gz	IOSUSOFDGOYOFV-HHBNHXTQSA-O	1	0	451.591	3.794	1	30		JHEFRO
C/C(=N\NC(N)=[NH2+])[C@@H](C[NH+]1CCCCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005824213	562935185	/nfs/dbraw/zinc/93/51/85/562935185.db2.gz	AQPJMCDVXOBJBK-ZKICFARVSA-N	1	0	461.566	3.592	1	30		JHEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)NC2CCCCC2)CC3)c1	ZINC000028649841	563073662	/nfs/dbraw/zinc/07/36/62/563073662.db2.gz	CEJXTXWESVRIDW-YEEIMHOPSA-N	1	0	450.627	3.779	1	30		JHEFRO
CCC[NH+]1CCC(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)(C(=O)NO)CC1	ZINC000036351976	563127159	/nfs/dbraw/zinc/12/71/59/563127159.db2.gz	GTCRWKBEGBSXDD-UHFFFAOYSA-N	1	0	490.604	3.850	1	30		JHEFRO
COc1cccc(CCc2nc3cc(/C=C/C(=O)NO)ccc3n2CC(C)(C)C[NH+](C)C)c1	ZINC000038320596	563133814	/nfs/dbraw/zinc/13/38/14/563133814.db2.gz	IIBWRLTVYXPCLX-SDNWHVSQSA-N	1	0	450.583	3.937	1	30		JHEFRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000169301631	717154980	/nfs/dbraw/zinc/15/49/80/717154980.db2.gz	IZXJDWLNVCIZQW-UDCKCYQBSA-N	1	0	475.609	3.753	1	30		JHEFRO
C[N@@+]1(CC(=O)Nc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261071654	717178504	/nfs/dbraw/zinc/17/85/04/717178504.db2.gz	AFEXNFIIGBMTBH-ZOYWYXQUSA-O	1	0	455.582	3.813	1	30		JHEFRO
C[N@@+]1(CC(=O)Nc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261071647	717178527	/nfs/dbraw/zinc/17/85/27/717178527.db2.gz	AFEXNFIIGBMTBH-NLGDKJDOSA-O	1	0	455.582	3.813	1	30		JHEFRO
CNC(=[NH2+])Nc1cc(C[C@H](C=CC(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OCO)c1O	ZINC000085597081	560063263	/nfs/dbraw/zinc/06/32/63/560063263.db2.gz	JAUOEIIXCITABJ-XSBJJCPUSA-N	1	0	485.581	3.574	1	30	biogenic,in-vitro	JHEFRO
CC[NH+](CC)CCN1c2cc(Cl)cc(C#CCO)c2[C@](O)(c2ccc3ccccc3c2)C1=O	ZINC000013471147	562965538	/nfs/dbraw/zinc/96/55/38/562965538.db2.gz	LRHVZVGXCWUXPU-HHHXNRCGSA-N	1	0	462.977	3.761	1	30		JHEFRO
COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cc(C#N)ccc5sc4c3=O)C[C@@H]21	ZINC000013807870	562995399	/nfs/dbraw/zinc/99/53/99/562995399.db2.gz	QVUBNAGFZOXDDD-OXJNMPFZSA-N	1	0	472.570	3.859	1	30		JHEFRO
N#Cc1cc(F)ccc1C1CC[NH+](CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1	ZINC000013809173	562995698	/nfs/dbraw/zinc/99/56/98/562995698.db2.gz	KFFBTOAYJRDMAT-XMMPIXPASA-N	1	0	497.521	3.599	1	30		JHEFRO
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)[NH3+])CC3)cc2)c1	ZINC000027206754	563041661	/nfs/dbraw/zinc/04/16/61/563041661.db2.gz	PEXIOKZYTCPDQD-SANMLTNESA-N	1	0	461.654	3.982	1	30		JHEFRO
Cc1cc2c(cc1C)[n+](=O)c1cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C#N)cc1n2O	ZINC000027301932	563042356	/nfs/dbraw/zinc/04/23/56/563042356.db2.gz	GVQUXXZUKFRANH-UHFFFAOYSA-N	1	0	471.497	3.670	1	30		JHEFRO
C=C(C)CNc1cccc([C@@H](O)C[NH2+][C@H](C)Cc2c[nH]c3c2cccc3OS(C)(=O)=O)c1	ZINC000028357465	563061514	/nfs/dbraw/zinc/06/15/14/563061514.db2.gz	INFZTYRVSAODLT-VGSWGCGISA-N	1	0	457.596	3.749	1	30		JHEFRO
COc1ccc2c(c1)C1(CC[NH2+]CC1)C(=O)N2Cc1cc2cnc(C#N)nc2n1CC(C)(C)C	ZINC000034073861	563112007	/nfs/dbraw/zinc/11/20/07/563112007.db2.gz	KNNCFAJHGHOEJI-UHFFFAOYSA-N	1	0	458.566	3.526	1	30		JHEFRO
CC(=NNC(=N)N)c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4cc([N+](=O)[O-])ccc34)cc2)cc1	ZINC000038811366	563135637	/nfs/dbraw/zinc/13/56/37/563135637.db2.gz	VPLTVOYIXBNGMH-UHFFFAOYSA-O	1	0	497.539	3.775	1	30		JHEFRO
Cc1ccc(-c2n[nH]cc2C=Nn2c(=S)n(CN3CC[NH+](C)CC3)nc2-c2ccccc2)cc1	ZINC000043015808	563164562	/nfs/dbraw/zinc/16/45/62/563164562.db2.gz	SLJKICBODNZQHL-WPWMEQJKSA-N	1	0	472.622	3.867	1	30		JHEFRO
CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(C[NH+]2CCC3(CC2)OCc2cc(=O)n(C)cc23)cn1	ZINC000045322568	563188572	/nfs/dbraw/zinc/18/85/72/563188572.db2.gz	DGQYAOWRSYHPCE-ZXPTYKNPSA-N	1	0	494.542	3.869	1	30		JHEFRO
N#Cc1cccc(-c2nnc(NCCC[NH+]3CCN(c4ncccn4)CC3)c3cc4ccccn4c32)c1	ZINC000049066691	563200712	/nfs/dbraw/zinc/20/07/12/563200712.db2.gz	KGVFUTVFZWTLLX-UHFFFAOYSA-N	1	0	489.587	3.835	1	30		JHEFRO
C[N+]1(CC(=O)c2ccccn2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000034802213	717124584	/nfs/dbraw/zinc/12/45/84/717124584.db2.gz	JMSDQUDVBLZSMZ-PXWGLLCJSA-O	1	0	477.535	3.730	1	30		JHEFRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCCNc1ccccc1[N+](=O)[O-]	ZINC000013456516	562965209	/nfs/dbraw/zinc/96/52/09/562965209.db2.gz	UYPMZYWVHNCDNY-UHFFFAOYSA-N	1	0	493.612	3.868	1	30		JHEFRO
CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl	ZINC000013804344	562994867	/nfs/dbraw/zinc/99/48/67/562994867.db2.gz	NZPVFNUOXNNMGB-UHFFFAOYSA-O	1	0	458.991	3.705	1	30		JHEFRO
N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[N@H+]2CC[C@@H](O)C2)C(=O)Nc2ccc4c(c2)OCO4)CC3)c1	ZINC000028649833	563073635	/nfs/dbraw/zinc/07/36/35/563073635.db2.gz	HNKGQFCSTNCCEX-BBFADADBSA-N	1	0	488.588	3.698	1	30		JHEFRO
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=[NH+]CC3)cc1	ZINC000028895580	563085704	/nfs/dbraw/zinc/08/57/04/563085704.db2.gz	DDIOUTKBVWFWIF-UHFFFAOYSA-N	1	0	484.581	3.773	1	30		JHEFRO
C=CC[N@@H+](CCCN1CCc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1	ZINC000029313364	563099880	/nfs/dbraw/zinc/09/98/80/563099880.db2.gz	RVZJIUQJCGMUJU-UHFFFAOYSA-N	1	0	482.621	3.769	1	30		JHEFRO
C#Cc1cc(C(=O)N[C@H](C)c2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)c1	ZINC000040936557	563158016	/nfs/dbraw/zinc/15/80/16/563158016.db2.gz	RPKVMUQEUBVMQP-SPTGULJVSA-N	1	0	495.623	3.613	1	30		JHEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[NH+]1CCC(NS(C)(=O)=O)CC1	ZINC000045351831	563191921	/nfs/dbraw/zinc/19/19/21/563191921.db2.gz	XTCHBPCWJUSYFA-HWKANZROSA-N	1	0	478.622	3.904	1	30		JHEFRO
N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(C4(F)CC[NH2+]CC4)cc3)cc2)CCCCC1	ZINC000013676350	562983349	/nfs/dbraw/zinc/98/33/49/562983349.db2.gz	YWFBKMXYOUWUFR-UHFFFAOYSA-N	1	0	462.569	3.974	1	30		JHEFRO
CC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1	ZINC000013809163	562995700	/nfs/dbraw/zinc/99/57/00/562995700.db2.gz	WWSQNSZOZLXYNN-RUZDIDTESA-N	1	0	493.558	3.850	1	30		JHEFRO
N#Cc1cccc(NC(=O)N(CC[N@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1	ZINC000028649951	563073814	/nfs/dbraw/zinc/07/38/14/563073814.db2.gz	JJGWCKOXSNTSOU-HDEUIXPWSA-N	1	0	469.589	3.841	1	30		JHEFRO
CC[NH2+]C1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)n2)CC1	ZINC000040972950	563161423	/nfs/dbraw/zinc/16/14/23/563161423.db2.gz	WISKPMADFGRBHA-UHFFFAOYSA-N	1	0	460.969	3.769	1	30		JHEFRO
COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21	ZINC000013807885	562995435	/nfs/dbraw/zinc/99/54/35/562995435.db2.gz	YXDRSHNCFCDNEE-QFBILLFUSA-N	1	0	472.570	3.859	1	30		JHEFRO
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)[NH3+])CC3)cc2)c1	ZINC000022930290	563018058	/nfs/dbraw/zinc/01/80/58/563018058.db2.gz	PEXIOKZYTCPDQD-AREMUKBSSA-N	1	0	461.654	3.982	1	30		JHEFRO
COc1ccc(S(=O)(=O)N(Cc2ccc(C[NH+](C)C)cc2)c2c(C)cccc2C(=O)NO)cc1	ZINC000026751530	563035257	/nfs/dbraw/zinc/03/52/57/563035257.db2.gz	LYVGWVHFXOYMDJ-UHFFFAOYSA-N	1	0	483.590	3.580	1	30		JHEFRO
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](C(C)(C)C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028979372	563090361	/nfs/dbraw/zinc/09/03/61/563090361.db2.gz	VMOZPKFTEJFSFL-UKILVPOCSA-N	1	0	490.604	3.846	1	30		JHEFRO
CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC	ZINC000034801658	563115646	/nfs/dbraw/zinc/11/56/46/563115646.db2.gz	RBSCETUBICKNGC-HBMCJLEFSA-N	1	0	485.735	3.660	1	30		JHEFRO
COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccc(C#N)cc5[nH]4)CC3)c2c1	ZINC000045168264	563173521	/nfs/dbraw/zinc/17/35/21/563173521.db2.gz	ILLGZTDOQOBXMX-MHZLTWQESA-N	1	0	455.562	3.884	1	30		JHEFRO
N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2O)cc1-c1ccccc1C(=O)NCC[NH3+]	ZINC000049807684	563204219	/nfs/dbraw/zinc/20/42/19/563204219.db2.gz	NMRBPCGLKYXXHS-UHFFFAOYSA-N	1	0	483.553	3.995	1	30		JHEFRO
C[N@+]1(CC(=O)c2ccccn2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000261120790	717179065	/nfs/dbraw/zinc/17/90/65/717179065.db2.gz	JMSDQUDVBLZSMZ-NHRFMIRVSA-O	1	0	477.535	3.730	1	30		JHEFRO
N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCCNC(=O)c1ccccc1	ZINC000013456573	562965255	/nfs/dbraw/zinc/96/52/55/562965255.db2.gz	DTFNZJNFUAPOAD-UHFFFAOYSA-N	1	0	490.652	3.668	1	30		JHEFRO
NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1	ZINC000026376569	563026227	/nfs/dbraw/zinc/02/62/27/563026227.db2.gz	ZBUWQTCXTJMDCD-UODIDJSMSA-N	1	0	497.039	3.758	1	30		JHEFRO
O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1	ZINC000035271723	563119701	/nfs/dbraw/zinc/11/97/01/563119701.db2.gz	CJALLFWSUFRIGC-DHLKQENFSA-N	1	0	459.546	3.534	1	30		JHEFRO
C[NH+](C)CC#Cc1c(N)nccc1Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F	ZINC000040979949	563162418	/nfs/dbraw/zinc/16/24/18/563162418.db2.gz	CHVUDHLIDGFAMH-UHFFFAOYSA-N	1	0	479.487	3.538	1	30		JHEFRO
C[N@+]1(CC(=O)c2cccnc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253686465	717167698	/nfs/dbraw/zinc/16/76/98/717167698.db2.gz	WGSZVRHYQKWPAG-IANOAQMISA-O	1	0	477.535	3.730	1	30		JHEFRO
Cn1c2ccc(Cl)cc2c(NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1=O	ZINC000036351519	563126868	/nfs/dbraw/zinc/12/68/68/563126868.db2.gz	DKMBEYUSXSCEOR-UHFFFAOYSA-N	1	0	450.926	3.869	1	30		JHEFRO
Cn1cnc2c1cc(-c1ccc(OCCCN3CC[NH+](C)CC3)c(C(F)(F)F)c1)nc2C#N	ZINC000058538233	563206967	/nfs/dbraw/zinc/20/69/67/563206967.db2.gz	RAOWCBOEDQCALX-UHFFFAOYSA-N	1	0	458.488	3.542	1	30		JHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cnccn1	ZINC000103290297	717146929	/nfs/dbraw/zinc/14/69/29/717146929.db2.gz	IQKHJOKQTJCWTF-HHBNHXTQSA-O	1	0	451.591	3.794	1	30		JHEFRO
C[NH2+]C[C@@H](CCC[C@H](CCCCC[C@@H](C)C=O)Cc1ccc(O)cc1)/C(=C/C(=O)[O-])CNC(N)=[NH2+]	ZINC000085510387	291509999	/nfs/dbraw/zinc/50/99/99/291509999.db2.gz	JXPPBJBLHLZLIG-CFBUGHEJSA-N	1	0	488.673	3.627	1	30	biogenic,in-vitro	JHEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1	ZINC000013804316	562994875	/nfs/dbraw/zinc/99/48/75/562994875.db2.gz	VZSFWAARSXWXDF-UHFFFAOYSA-O	1	0	466.627	3.852	1	30		JHEFRO
CSc1ccc(Cc2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc3c(c2)OCO3)cc1	ZINC000028712457	563076984	/nfs/dbraw/zinc/07/69/84/563076984.db2.gz	ATGMLPDCGOPEQV-MFKUBSTISA-N	1	0	496.662	3.543	1	30		JHEFRO
C=CCNc1nc(OC)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650752	562981435	/nfs/dbraw/zinc/98/14/35/562981435.db2.gz	PWEFIGWFUPFSQE-UHFFFAOYSA-N	1	0	470.621	3.967	1	30		JHEFRO
COc1cc(F)ccc1N1CC[NH+](CCCNc2c(C(=O)N(C)C)cnc3c(C#N)cccc32)CC1	ZINC000013764589	562990562	/nfs/dbraw/zinc/99/05/62/562990562.db2.gz	GLGMQHCDVUTDEG-UHFFFAOYSA-N	1	0	490.583	3.580	1	30		JHEFRO
[NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1	ZINC000013863785	563003575	/nfs/dbraw/zinc/00/35/75/563003575.db2.gz	ZWJWHZWSGHWFAU-FQEVSTJZSA-N	1	0	467.978	3.948	1	30		JHEFRO
C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CCO)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022033848	563016744	/nfs/dbraw/zinc/01/67/44/563016744.db2.gz	JFQRQSMATKRWQP-UMTXDNHDSA-N	1	0	465.638	3.820	1	30		JHEFRO
[NH3+][C@@H](CS)CN1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1	ZINC000028005139	563054480	/nfs/dbraw/zinc/05/44/80/563054480.db2.gz	VAEJEIDSQPNLQG-WIYYLYMNSA-N	1	0	481.891	3.560	1	30		JHEFRO
COc1cc(/C=N\c2cc3cccc4c3c(c2)C(=O)N(CC[NH+](C)C)C4=O)cc(OC)c1OC	ZINC000028712268	563076853	/nfs/dbraw/zinc/07/68/53/563076853.db2.gz	ZJFPFDBFRNKQKN-DICXZTSXSA-N	1	0	461.518	3.774	1	30		JHEFRO
Cc1cccc(S(=O)(=O)Nc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(N)=[NH2+])cc2)c1	ZINC000029040204	563091407	/nfs/dbraw/zinc/09/14/07/563091407.db2.gz	XWZMJPBJIYSDOH-UHFFFAOYSA-N	1	0	487.585	3.731	1	30		JHEFRO
NC(=S)NN=C(CC[NH+]1CCCC1)C[C@H](c1ccccc1)C1C(=O)O[C@@H]2CCCC=C2C1=O	ZINC000033493296	563110626	/nfs/dbraw/zinc/11/06/26/563110626.db2.gz	ZKWYVCDYODDQID-HEKZSSHOSA-N	1	0	468.623	3.683	1	30		JHEFRO
CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC	ZINC000034801659	563115659	/nfs/dbraw/zinc/11/56/59/563115659.db2.gz	RBSCETUBICKNGC-NJYVYQBISA-N	1	0	485.735	3.660	1	30		JHEFRO
O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1	ZINC000035276022	563119972	/nfs/dbraw/zinc/11/99/72/563119972.db2.gz	GSGBEYZGSGCHBM-SANMLTNESA-N	1	0	473.573	3.924	1	30		JHEFRO
Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c([nH+]1)N(c1ccc(C#N)cc1C(F)(F)F)CC2	ZINC000038360301	563134075	/nfs/dbraw/zinc/13/40/75/563134075.db2.gz	XPFMBALMCILRQA-UHFFFAOYSA-N	1	0	453.428	3.690	1	30		JHEFRO
COc1ccc2ncc(C#N)c(CCN3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1	ZINC000045192284	563176150	/nfs/dbraw/zinc/17/61/50/563176150.db2.gz	LKLCOGGSCLUWLE-UHFFFAOYSA-N	1	0	458.562	3.683	1	30		JHEFRO
C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1ccc(N)nc1	ZINC000085630619	291509954	/nfs/dbraw/zinc/50/99/54/291509954.db2.gz	CYOBGFLTUYZBSC-VVJWVBNBSA-N	1	0	497.636	3.679	1	30	biogenic,in-vitro	JHEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(c3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000013589500	562978055	/nfs/dbraw/zinc/97/80/55/562978055.db2.gz	WBCNUAHNRQZIKX-HHHXNRCGSA-N	1	0	492.539	3.959	1	30		JHEFRO
C[NH+]1CCC(C)(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	ZINC000013676376	562983330	/nfs/dbraw/zinc/98/33/30/562983330.db2.gz	NXSZCSJUPBDVTG-UHFFFAOYSA-N	1	0	479.650	3.866	1	30		JHEFRO
Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@H](C[NH+](C)C)C3)nc(-c3ccc(C)o3)n2)n1	ZINC000014975535	563010252	/nfs/dbraw/zinc/01/02/52/563010252.db2.gz	KRQSPIGYXUHKMU-LJQANCHMSA-N	1	0	451.575	3.709	1	30		JHEFRO
N#Cc1ncc(C(=O)N[C@H](Cc2ccccn2)C[NH+]2CCCC2)c(NCC2CCC3(CC3)CC2)n1	ZINC000040380597	563137696	/nfs/dbraw/zinc/13/76/96/563137696.db2.gz	FQIORMPHDPHLKL-JOCHJYFZSA-N	1	0	473.625	3.562	1	30		JHEFRO
COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CC[NH+]5CCOCC5)CC4)cc2)CC3)cc1	ZINC000040866026	563151131	/nfs/dbraw/zinc/15/11/31/563151131.db2.gz	HCFIBXVPLYRDBV-UHFFFAOYSA-N	1	0	497.599	3.709	1	30		JHEFRO
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CC[N@H+](CC4CCCCC4)C3)c2)c1	ZINC000045322163	563188407	/nfs/dbraw/zinc/18/84/07/563188407.db2.gz	OKTYMTYATHKOHQ-HSZRJFAPSA-N	1	0	466.607	3.743	1	30		JHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cncnc1	ZINC000103290290	717146691	/nfs/dbraw/zinc/14/66/91/717146691.db2.gz	BRPRLHZWCQJPSQ-NGKDMHNESA-O	1	0	451.591	3.794	1	30		JHEFRO
C[N@+]1(CC(=O)Nc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261071651	717178385	/nfs/dbraw/zinc/17/83/85/717178385.db2.gz	AFEXNFIIGBMTBH-UKJJDJLKSA-O	1	0	455.582	3.813	1	30		JHEFRO
C[NH+]1CCC(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	ZINC000013676370	562983328	/nfs/dbraw/zinc/98/33/28/562983328.db2.gz	LMNJIWUQNVZFKE-UHFFFAOYSA-N	1	0	465.623	3.692	1	30		JHEFRO
CN(c1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1)[C@H]1CC[N@H+](C)C1	ZINC000013676342	562983354	/nfs/dbraw/zinc/98/33/54/562983354.db2.gz	BDSZVNUUBYFZNJ-VWLOTQADSA-N	1	0	473.621	3.566	1	30		JHEFRO
N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CC[NH+](C5CCCC5)CC4)cc3)C(=O)C2)cc1	ZINC000028870392	563084117	/nfs/dbraw/zinc/08/41/17/563084117.db2.gz	AYRQXELKPRTSGD-UHFFFAOYSA-N	1	0	472.589	3.833	1	30		JHEFRO
COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C#C[C@H](O)c3ccc(OCCC[NH+](C)C)cc3)c21	ZINC000028888149	563085042	/nfs/dbraw/zinc/08/50/42/563085042.db2.gz	WXWYYUPZZCUBKY-DMUXHOQQSA-N	1	0	471.557	3.932	1	30		JHEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NS(=O)(=O)Cc2ccccc2)cc1	ZINC000029040198	563091427	/nfs/dbraw/zinc/09/14/27/563091427.db2.gz	IWODXADKJCVOPN-UHFFFAOYSA-N	1	0	487.585	3.564	1	30		JHEFRO
NC(=S)NN=C(CC[NH+]1CCCC1)C[C@@H](c1ccccc1)C1C(=O)O[C@@H]2CCCC=C2C1=O	ZINC000033493298	563110618	/nfs/dbraw/zinc/11/06/18/563110618.db2.gz	ZKWYVCDYODDQID-XOYCXUACSA-N	1	0	468.623	3.683	1	30		JHEFRO
CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)[C@H](CC(C)C)[NH2+]CC	ZINC000034801700	563115625	/nfs/dbraw/zinc/11/56/25/563115625.db2.gz	WFNGARIUMCOWHM-HKBOAZHASA-N	1	0	485.735	3.804	1	30		JHEFRO
CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC	ZINC000034801697	563115644	/nfs/dbraw/zinc/11/56/44/563115644.db2.gz	WFNGARIUMCOWHM-PCCBWWKXSA-N	1	0	485.735	3.804	1	30		JHEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCC(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043123154	563167717	/nfs/dbraw/zinc/16/77/17/563167717.db2.gz	JJPMIPPQBYSYJR-SANMLTNESA-N	1	0	484.547	3.945	1	30		JHEFRO
O=C1CC[C@@]2(NCC#Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000045285250	563183781	/nfs/dbraw/zinc/18/37/81/563183781.db2.gz	AJQMWPWKTSOHEA-ZLPBPMGLSA-N	1	0	489.015	3.828	1	30		JHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1nncs1	ZINC000103288800	717146489	/nfs/dbraw/zinc/14/64/89/717146489.db2.gz	FFUZDRCSLKCBGV-FWOSDDQRSA-O	1	0	457.620	3.856	1	30		JHEFRO
C[N@@H+]1CCC[C@H](Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1	ZINC000013676354	562983337	/nfs/dbraw/zinc/98/33/37/562983337.db2.gz	NWEIXEOPBCOVDD-VWLOTQADSA-N	1	0	474.605	3.899	1	30		JHEFRO
CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1	ZINC000013804434	562994833	/nfs/dbraw/zinc/99/48/33/562994833.db2.gz	RDSADKNUIYUYDN-UHFFFAOYSA-N	1	0	482.607	3.629	1	30		JHEFRO
NC(=O)N(O)CCC#C[C@H]1CC[C@H](C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)O1	ZINC000026376731	563026250	/nfs/dbraw/zinc/02/62/50/563026250.db2.gz	ZBUWQTCXTJMDCD-JIMJEQGWSA-N	1	0	497.039	3.758	1	30		JHEFRO
COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3ccccc3[C@H]3CCCC[C@]23OC)cc(OC)c1	ZINC000026938444	563037559	/nfs/dbraw/zinc/03/75/59/563037559.db2.gz	XADLEJIBRVIFNU-ZEQWLLHZSA-N	1	0	468.594	3.674	1	30		JHEFRO
CCOC(=O)CCc1ccc(C#N)c(OC[C@H](O)C[NH2+]C(C)(C)CC2Cc3ccccc3C2)c1	ZINC000034357082	563113350	/nfs/dbraw/zinc/11/33/50/563113350.db2.gz	DMWBVRRUBDZTBK-RUZDIDTESA-N	1	0	464.606	3.967	1	30		JHEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)[NH+]=C1NCc1cc(OC)c(OC)c(OC)c1	ZINC000036379141	563127373	/nfs/dbraw/zinc/12/73/73/563127373.db2.gz	AMIXCINAFZZVCH-QFIPXVFZSA-N	1	0	453.539	3.682	3	30		JHEFRO
COCCCn1c2ccccc2nc1CN1c2ccccc2/C(=N\OCC[NH+]2CCCCC2)C1=O	ZINC000042989673	563163842	/nfs/dbraw/zinc/16/38/42/563163842.db2.gz	PWRNIHDYMGIUCL-PBBVDAKRSA-N	1	0	475.593	3.826	1	30		JHEFRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1	ZINC000013572127	717108603	/nfs/dbraw/zinc/10/86/03/717108603.db2.gz	IZXJDWLNVCIZQW-FLABLRJTSA-N	1	0	475.609	3.753	1	30		JHEFRO
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cc(O)cc(C[NH2+]C)c4)c3)(C1(C)C)[C@]2(O)OC	ZINC000085546261	560070614	/nfs/dbraw/zinc/07/06/14/560070614.db2.gz	WDIQUFNVAMXTCV-QJXSUUFHSA-N	1	0	479.617	3.826	1	30	biogenic,in-vitro	JHEFRO
O=C1c2ccccc2C(=O)C([n+]2ccc(Cc3ccccc3)cc2)=C1NS(=O)(=O)c1ccccc1	ZINC000001650367	562922362	/nfs/dbraw/zinc/92/23/62/562922362.db2.gz	VQSHSHLMIALHJN-UHFFFAOYSA-O	1	0	481.553	3.791	1	30		JHEFRO
C=CCN(CCCC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2)cc1	ZINC000003824920	562929404	/nfs/dbraw/zinc/92/94/04/562929404.db2.gz	RXRZANNZJHFCJG-VHEBQXMUSA-N	1	0	477.561	3.951	1	30		JHEFRO
CC[NH+]1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1	ZINC000022941869	563019822	/nfs/dbraw/zinc/01/98/22/563019822.db2.gz	JEZCURNCWCILAV-UHFFFAOYSA-N	1	0	493.409	3.715	1	30		JHEFRO
COc1ccccc1N1CCN(c2cc3c(cc2C#N)[n+](=O)c2cc(Cl)ccc2n3O)CC1	ZINC000027214945	563042191	/nfs/dbraw/zinc/04/21/91/563042191.db2.gz	PYADVIQSWGYHAA-UHFFFAOYSA-N	1	0	462.917	3.807	1	30		JHEFRO
C=CCN(CCC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2)cc1	ZINC000027518690	563044646	/nfs/dbraw/zinc/04/46/46/563044646.db2.gz	WZJNGWULIHBTIS-ISLYRVAYSA-N	1	0	463.534	3.561	1	30		JHEFRO
CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CCCC)C(=O)NC(=O)[C@@H](CC(C)C)[NH2+]CC	ZINC000034801698	563115633	/nfs/dbraw/zinc/11/56/33/563115633.db2.gz	WFNGARIUMCOWHM-QHAWAJNXSA-N	1	0	485.735	3.804	1	30		JHEFRO
CC(C)[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1C(=NC#N)Nc1cccc2c1CC[NH2+]C2	ZINC000040919258	563156613	/nfs/dbraw/zinc/15/66/13/563156613.db2.gz	MKYCRVIUKFCFNX-QHCPKHFHSA-N	1	0	480.016	3.918	1	30		JHEFRO
C[NH+]1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5/C3=N\O)C(=O)N4)cc2)CC1	ZINC000049802568	563204045	/nfs/dbraw/zinc/20/40/45/563204045.db2.gz	ODNDUHYCOXIQPE-PJIYWKCTSA-N	1	0	494.555	3.658	1	30		JHEFRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1	ZINC000013572133	717108685	/nfs/dbraw/zinc/10/86/85/717108685.db2.gz	IZXJDWLNVCIZQW-DROSFRCNSA-N	1	0	475.609	3.753	1	30		JHEFRO
C/C(=N\NC(N)=[NH2+])[C@H](C[NH+]1CCCCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005824214	562935152	/nfs/dbraw/zinc/93/51/52/562935152.db2.gz	AQPJMCDVXOBJBK-FJKDHYHFSA-N	1	0	461.566	3.592	1	30		JHEFRO
C[N@@H+]1CCC[C@H]1COc1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1	ZINC000013676356	562983350	/nfs/dbraw/zinc/98/33/50/562983350.db2.gz	FSDBGHFCFNNHLR-DEOSSOPVSA-N	1	0	474.605	3.899	1	30		JHEFRO
CCc1ncccc1[C@H](C#N)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833158	563000247	/nfs/dbraw/zinc/00/02/47/563000247.db2.gz	LZCABFWJTATQSD-SANMLTNESA-N	1	0	453.590	3.732	1	30		JHEFRO
C[NH+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccc(Br)cc1)c1ccccn1	ZINC000026181221	563023805	/nfs/dbraw/zinc/02/38/05/563023805.db2.gz	QMZXLCUZQSBSTM-FQEVSTJZSA-N	1	0	455.404	3.887	1	30		JHEFRO
[NH3+][C@@H](CS)CN1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1	ZINC000028005143	563054482	/nfs/dbraw/zinc/05/44/82/563054482.db2.gz	VAEJEIDSQPNLQG-NQIIRXRSSA-N	1	0	481.891	3.560	1	30		JHEFRO
CCOC(=O)CCc1ccc(OC[C@@H](O)C[NH2+]C(C)(C)Cc2c[nH]c3ccccc23)c(C#N)c1	ZINC000028121408	563056841	/nfs/dbraw/zinc/05/68/41/563056841.db2.gz	YMRMWLPAJQLDLN-QFIPXVFZSA-N	1	0	463.578	3.886	1	30		JHEFRO
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CC[NH+](C(C)C)CC1	ZINC000040917301	563155845	/nfs/dbraw/zinc/15/58/45/563155845.db2.gz	QAGVIYYHBWIDBH-UHFFFAOYSA-N	1	0	468.646	3.979	1	30		JHEFRO
COc1ccc([C@H]2[NH2+][C@H](c3ccc(OC)cc3)CC(=NN3C(=O)CNC3=S)C2(C)C)cc1	ZINC000045347373	563191344	/nfs/dbraw/zinc/19/13/44/563191344.db2.gz	VBGRMBZJHHCKFW-QWEXXHPQSA-N	1	0	452.580	3.578	1	30		JHEFRO
CC[NH+]1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1	ZINC000058538351	563207051	/nfs/dbraw/zinc/20/70/51/563207051.db2.gz	WRILSUPEKWTWKI-UHFFFAOYSA-N	1	0	472.515	3.932	1	30		JHEFRO
C[N+]1(CC(=O)Nc2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802166	717124757	/nfs/dbraw/zinc/12/47/57/717124757.db2.gz	AFEXNFIIGBMTBH-HKIGIVDHSA-O	1	0	455.582	3.813	1	30		JHEFRO
COc1cc2c(cc1O)CC#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](C[NH2+][C@@H]4CC(=O)CC[C@@H]43)C1)C(=O)CC2	ZINC000085631268	560067936	/nfs/dbraw/zinc/06/79/36/560067936.db2.gz	WUAGAHZUMDBZMG-HFXZGUOTSA-N	1	0	493.644	3.593	1	30	biogenic,in-vitro	JHEFRO
Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@H+](CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000013587729	562977295	/nfs/dbraw/zinc/97/72/95/562977295.db2.gz	HMHMTFRLVFSEQY-DQEYMECFSA-N	1	0	488.588	3.914	1	30		JHEFRO
CC#CCn1c(C(=O)NCc2cccc3ccccc32)c(Br)nc1N1CCC[C@H]([NH3+])C1	ZINC000029044200	563092200	/nfs/dbraw/zinc/09/22/00/563092200.db2.gz	LNXIDRNLXWGVNW-IBGZPJMESA-N	1	0	480.410	3.680	1	30		JHEFRO
C#CCOc1ccccc1C[N@H+]1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1	ZINC000045196188	563177858	/nfs/dbraw/zinc/17/78/58/563177858.db2.gz	PWBCVIIZEUCZTE-QHCPKHFHSA-N	1	0	456.546	3.884	1	30		JHEFRO
COc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1nc2ccccc2[nH]1	ZINC000040975071	581099368	/nfs/dbraw/zinc/09/93/68/581099368.db2.gz	DHGVOMBTMBBIFA-UHFFFAOYSA-N	1	0	471.565	3.751	1	30		JHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncns1	ZINC000103288803	717146587	/nfs/dbraw/zinc/14/65/87/717146587.db2.gz	YITBQWRJXLBMCT-FWOSDDQRSA-O	1	0	457.620	3.856	1	30		JHEFRO
C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1ccc(N)nc1	ZINC000085630655	560068174	/nfs/dbraw/zinc/06/81/74/560068174.db2.gz	WEHVLCRGPNIWDS-JBVUFVISSA-N	1	0	483.609	3.636	1	30	biogenic,in-vitro	JHEFRO
C[NH+]1CCC(Oc2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1	ZINC000013676344	562983323	/nfs/dbraw/zinc/98/33/23/562983323.db2.gz	BWFJISBMXNYRDL-UHFFFAOYSA-N	1	0	474.605	3.899	1	30		JHEFRO
Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCC[C@H]([NH3+])C3)c2)cn1	ZINC000014957165	563007913	/nfs/dbraw/zinc/00/79/13/563007913.db2.gz	UWBXUVYFALFCFH-SFHVURJKSA-N	1	0	498.484	3.796	1	30		JHEFRO
CC(C)[C@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)NC(N)=[NH2+]	ZINC000028128593	563057100	/nfs/dbraw/zinc/05/71/00/563057100.db2.gz	RWJWXNCFIOXXIM-SFHVURJKSA-N	1	0	494.471	3.971	1	30		JHEFRO
COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N=C(N)NCC[NH+]1CCCC1	ZINC000036284525	563125164	/nfs/dbraw/zinc/12/51/64/563125164.db2.gz	FUPXKXQKQTUFIK-UHFFFAOYSA-N	1	0	491.405	3.522	1	30		JHEFRO
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(OCC[NH+](C)C)cc2)C3=O)C(=O)O1	ZINC000040577055	563146577	/nfs/dbraw/zinc/14/65/77/563146577.db2.gz	GQGKNLJGWSBTNY-DIXABZHVSA-N	1	0	491.588	3.691	1	30		JHEFRO
C[NH+](C)CCCNC(=O)C=CC(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000040867237	563151281	/nfs/dbraw/zinc/15/12/81/563151281.db2.gz	YVUDJQPCWZYLTL-CSKARUKUSA-N	1	0	496.409	3.872	1	30		JHEFRO
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CC[NH+](C)CC1	ZINC000040917297	563155771	/nfs/dbraw/zinc/15/57/71/563155771.db2.gz	CKWQDBSKPNIZBB-UHFFFAOYSA-N	1	0	454.619	3.591	1	30		JHEFRO
CCCCC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1	ZINC000045321975	563188304	/nfs/dbraw/zinc/18/83/04/563188304.db2.gz	BRSNZZLUFJQHHO-JOCHJYFZSA-N	1	0	454.596	3.743	1	30		JHEFRO
CC[NH+](CC)CCN1c2cc(C#CCO)cc(Cl)c2[C@](O)(c2ccc3ccccc3c2)C1=O	ZINC000013471152	562965446	/nfs/dbraw/zinc/96/54/46/562965446.db2.gz	OHRYZRDOLHVZQW-HHHXNRCGSA-N	1	0	462.977	3.761	1	30		JHEFRO
CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)N(CCC[NH+](C)C)CCC[NH+](C)C	ZINC000013747414	562988350	/nfs/dbraw/zinc/98/83/50/562988350.db2.gz	MDIGFZJJZOEDJD-UHFFFAOYSA-N	1	0	469.696	3.710	1	30		JHEFRO
CC(C)([NH3+])c1ccc(-c2nc(Nc3ccc(OCCN4CCOCC4)cc3)ncc2C#N)cc1	ZINC000028819684	563080454	/nfs/dbraw/zinc/08/04/54/563080454.db2.gz	XHFCQCVALWJYOX-UHFFFAOYSA-N	1	0	458.566	3.664	1	30		JHEFRO
Cc1cc(Cc2ccc(C(=O)N[C@@H]3C[N@H+](CC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028821951	563080871	/nfs/dbraw/zinc/08/08/71/563080871.db2.gz	KEGZCMGJDRKBBL-UKILVPOCSA-N	1	0	474.605	3.716	1	30		JHEFRO
CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)[NH2+]CC	ZINC000034801661	563115632	/nfs/dbraw/zinc/11/56/32/563115632.db2.gz	RBSCETUBICKNGC-HKBOAZHASA-N	1	0	485.735	3.660	1	30		JHEFRO
COc1ccc([C@H]2CC(=NN3C(=O)CNC3=S)C(C)(C)[C@H](c3ccc(OC)cc3)[NH2+]2)cc1	ZINC000045347376	563191335	/nfs/dbraw/zinc/19/13/35/563191335.db2.gz	VBGRMBZJHHCKFW-SMZQYEGJSA-N	1	0	452.580	3.578	1	30		JHEFRO
N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2O)cc1-c1cccc(C(=O)NCC[NH3+])c1	ZINC000049807756	563204268	/nfs/dbraw/zinc/20/42/68/563204268.db2.gz	ZGGSOMZJNQLMJF-UHFFFAOYSA-N	1	0	483.553	3.995	1	30		JHEFRO
N#Cc1cc2c(cc1N1CCN(Cc3ccc4c(c3)OCO4)CC1)n(O)c1ccc(Cl)cc1[n+]2=O	ZINC000049882001	563204669	/nfs/dbraw/zinc/20/46/69/563204669.db2.gz	NLDDXOGKVLZLIK-UHFFFAOYSA-N	1	0	490.927	3.522	1	30		JHEFRO
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnn1	ZINC000103290294	717146912	/nfs/dbraw/zinc/14/69/12/717146912.db2.gz	ZQQBGKDGQXCFGG-HHBNHXTQSA-O	1	0	451.591	3.794	1	30		JHEFRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000036056664	519749032	/nfs/dbraw/zinc/74/90/32/519749032.db2.gz	IZXJDWLNVCIZQW-RSQMYVMBSA-N	1	0	475.609	3.753	1	30		JHEFRO
COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cccc(C#N)c5sc4c3=O)C[C@@H]21	ZINC000013807891	562995415	/nfs/dbraw/zinc/99/54/15/562995415.db2.gz	QTWYCMUXHLMHPF-OXJNMPFZSA-N	1	0	472.570	3.859	1	30		JHEFRO
Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@@H](C[NH+](C)C)C3)nc(-c3ccc(C)o3)n2)n1	ZINC000014975538	563010221	/nfs/dbraw/zinc/01/02/21/563010221.db2.gz	KRQSPIGYXUHKMU-IBGZPJMESA-N	1	0	451.575	3.709	1	30		JHEFRO
COc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CC[NH+](C)CC3)c2=S)cc1	ZINC000028712452	563076949	/nfs/dbraw/zinc/07/69/49/563076949.db2.gz	ACIOANNKCYOFFI-KOEQRZSOSA-N	1	0	482.679	3.822	1	30		JHEFRO
N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCC[NH+]4CCCCCC4)cc3)C(=O)C2)cc1	ZINC000028870272	563084132	/nfs/dbraw/zinc/08/41/32/563084132.db2.gz	BFWHJYKXAXCNNE-UHFFFAOYSA-N	1	0	460.578	3.692	1	30		JHEFRO
O=C1C(=Cc2ccccc2Cl)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000040709724	563147572	/nfs/dbraw/zinc/14/75/72/563147572.db2.gz	ORUZWURAIWMMFE-XSFLKHCWSA-N	1	0	463.961	3.872	1	30		JHEFRO
CNC(=O)c1c(NCC2CCC3(CCCC3)CC2)nc(C#N)nc1OCC1CC[NH+](C)CC1	ZINC000040918081	563156112	/nfs/dbraw/zinc/15/61/12/563156112.db2.gz	DNXFWYRQYCSNTA-UHFFFAOYSA-N	1	0	454.619	3.591	1	30		JHEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OC(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070558	563166255	/nfs/dbraw/zinc/16/62/55/563166255.db2.gz	BOQKBKUSRCKRCV-RUZDIDTESA-N	1	0	470.520	3.698	1	30		JHEFRO
CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(C[NH+]2CCC3(CC2)OCc2cn(C)c(=O)cc23)cn1	ZINC000045324362	563189184	/nfs/dbraw/zinc/18/91/84/563189184.db2.gz	FPPIDMVDDSIXTQ-ZXPTYKNPSA-N	1	0	494.542	3.869	1	30		JHEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(c3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000013589499	562978022	/nfs/dbraw/zinc/97/80/22/562978022.db2.gz	WBCNUAHNRQZIKX-MHZLTWQESA-N	1	0	492.539	3.959	1	30		JHEFRO
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CC[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833155	563000245	/nfs/dbraw/zinc/00/02/45/563000245.db2.gz	YKSPIJQUDAXYIS-SANMLTNESA-N	1	0	453.590	3.868	1	30		JHEFRO
COc1cc(CC[NH2+]C[C@H](O)CO/N=C2/c3cc(F)ccc3[C@@H]3CCCC[C@]23OC)cc(OC)c1	ZINC000026970127	563038397	/nfs/dbraw/zinc/03/83/97/563038397.db2.gz	DQAREIHZOIODGI-CIVSWIRESA-N	1	0	486.584	3.813	1	30		JHEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OCC(C)C)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043123153	563167732	/nfs/dbraw/zinc/16/77/32/563167732.db2.gz	JJPMIPPQBYSYJR-AREMUKBSSA-N	1	0	484.547	3.945	1	30		JHEFRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000100771382	717144171	/nfs/dbraw/zinc/14/41/71/717144171.db2.gz	IZXJDWLNVCIZQW-KAHCWPQKSA-N	1	0	475.609	3.753	1	30		JHEFRO
C[N@@+]1(CC(=O)c2cccnc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000253686458	717167966	/nfs/dbraw/zinc/16/79/66/717167966.db2.gz	WGSZVRHYQKWPAG-GJBXTBEHSA-O	1	0	477.535	3.730	1	30		JHEFRO
COc1cc2c(cc1O)CC#C[C@]1(CC[C@@H](CC[C@@H]3C[NH2+][C@@H]4CC(=O)CC[C@@H]4C3)C[C@H]1O)C(=O)CC2	ZINC000085631232	560067868	/nfs/dbraw/zinc/06/78/68/560067868.db2.gz	ZSNHUBLPUJNXIA-QNAVSIJHSA-N	1	0	493.644	3.737	1	30	biogenic,in-vitro	JHEFRO
N#CNC(=NCCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNc1ccccc1[N+](=O)[O-]	ZINC000013456519	562965194	/nfs/dbraw/zinc/96/51/94/562965194.db2.gz	QOQBOCBKCFBTQX-UHFFFAOYSA-N	1	0	493.612	3.868	1	30		JHEFRO
N#Cc1cc2c(cc1N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)n(O)c1ccc(Cl)cc1[n+]2=O	ZINC000027213924	563042194	/nfs/dbraw/zinc/04/21/94/563042194.db2.gz	LHHXILMOBWHGDN-UHFFFAOYSA-N	1	0	477.888	3.706	1	30		JHEFRO
CC(C)[NH+]1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1	ZINC000029042500	563091869	/nfs/dbraw/zinc/09/18/69/563091869.db2.gz	RLVHHMUTZQQOFZ-UHFFFAOYSA-N	1	0	454.578	3.981	1	30		JHEFRO
CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CC[N@H+](C)CCc3ccccc3)nn2)O1	ZINC000040935241	563157625	/nfs/dbraw/zinc/15/76/25/563157625.db2.gz	PSGLDVHYDLGWIS-JUIYCPNDSA-N	1	0	479.669	3.807	1	30		JHEFRO
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[N@H+](C)C[C@H](O)c3ccccc3)S[C@@H]21	ZINC000052635182	563204857	/nfs/dbraw/zinc/20/48/57/563204857.db2.gz	IDYNWUYJEJOIIU-JJTGBXKASA-N	1	0	498.048	3.593	1	30		JHEFRO
C[N+]1(CC(=O)Nc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802167	717124549	/nfs/dbraw/zinc/12/45/49/717124549.db2.gz	AFEXNFIIGBMTBH-LYYPKXFYSA-O	1	0	455.582	3.813	1	30		JHEFRO
C[N@+]1(CC(=O)Nc2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000261071644	717178578	/nfs/dbraw/zinc/17/85/78/717178578.db2.gz	AFEXNFIIGBMTBH-GOXGLGGOSA-O	1	0	455.582	3.813	1	30		JHEFRO
C[N@@+]1(CC(=O)c2ccccn2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000261120792	717178990	/nfs/dbraw/zinc/17/89/90/717178990.db2.gz	JMSDQUDVBLZSMZ-PVAZPRTOSA-O	1	0	477.535	3.730	1	30		JHEFRO
C[NH2+]Cc1cc(O)cc2c1C[C@@H]1CCC[C@@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@]([NH3+])(CCO)[C@H]3C#CC2	ZINC000085543087	560071104	/nfs/dbraw/zinc/07/11/04/560071104.db2.gz	ODROVAMBTBDYPC-UERSQKSUSA-N	1	0	466.666	3.674	1	30	biogenic,in-vitro	JHEFRO
C[NH2+]Cc1cc(O)cc2c1C[C@H]1CCC[C@H](C1)[C@@]13C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]4C(C)(C)O1)[C@@H]3C#CC2	ZINC000085543032	560071217	/nfs/dbraw/zinc/07/12/17/560071217.db2.gz	NMECZOWOVQOEIN-SYOUKFJYSA-N	1	0	492.704	3.920	1	30	biogenic,in-vitro	JHEFRO
COCC[NH+]1CCC(Cc2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	ZINC000003991190	562931751	/nfs/dbraw/zinc/93/17/51/562931751.db2.gz	QRMKNPPNLBWPRP-UHFFFAOYSA-N	1	0	478.641	3.637	1	30		JHEFRO
Cc1cc(C)c(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@@H](C[NH2+]C(C)C)CC3)c(C)c1	ZINC000029390391	563101596	/nfs/dbraw/zinc/10/15/96/563101596.db2.gz	WTCNYZDNOIDZMJ-GZQNEBGJSA-N	1	0	473.599	3.557	1	30		JHEFRO
CC[NH+]1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1	ZINC000034312332	563113109	/nfs/dbraw/zinc/11/31/09/563113109.db2.gz	RBUVXLALMRWKQA-UHFFFAOYSA-N	1	0	476.577	3.602	1	30		JHEFRO
Cc1ccc2oc(=O)c(C[C@H](Cc3ccc(OCC[NH+]4CCCCC4)cc3)C(=O)NO)cc2c1	ZINC000034852263	563117026	/nfs/dbraw/zinc/11/70/26/563117026.db2.gz	ARCRXGOGDAPKEY-QFIPXVFZSA-N	1	0	464.562	3.873	1	30		JHEFRO
[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1CC(F)(F)F)Cc1cc(F)c(F)cc1F	ZINC000036311002	563125684	/nfs/dbraw/zinc/12/56/84/563125684.db2.gz	VZCRKITZXZKETR-RNCFNFMXSA-N	1	0	489.342	3.510	1	30		JHEFRO
COc1cc(F)c2ncc(C#N)c(CCN3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1	ZINC000045323721	563188874	/nfs/dbraw/zinc/18/88/74/563188874.db2.gz	HRHHXKIUYNVAEB-UHFFFAOYSA-N	1	0	476.552	3.822	1	30		JHEFRO
C#CCN1c2ccccc2[C@]2([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000012361972	518274143	/nfs/dbraw/zinc/27/41/43/518274143.db2.gz	IWLIFFRYHMNBMZ-DBBYKEMSSA-N	1	0	495.966	3.535	2	30		JHEFRO
C[NH2+]Cc1cc(O)cc2c1C[C@H]1CCC[C@@H]3[C@@H]1CC[C@H]1C[C@H]4C(C)(C)O[C@@]31[C@@H](C#CC2)[C@]4([NH3+])CCO	ZINC000085543094	560071174	/nfs/dbraw/zinc/07/11/74/560071174.db2.gz	DYQAIYVWYYKVPZ-QVFJYPSLSA-N	1	0	492.704	3.920	1	30	biogenic,in-vitro	JHEFRO
N#CNC(=NCCCCNC(=O)c1ccccc1)NCCCOc1cccc(C[NH+]2CCCCC2)c1	ZINC000013456579	562965230	/nfs/dbraw/zinc/96/52/30/562965230.db2.gz	KRSJWHDWKQGTFW-UHFFFAOYSA-N	1	0	490.652	3.668	1	30		JHEFRO
CC[NH+](CC)CCN1c2cc(Cl)cc(C#CCO)c2[C@@](O)(c2ccc3ccccc3c2)C1=O	ZINC000013471149	562965542	/nfs/dbraw/zinc/96/55/42/562965542.db2.gz	LRHVZVGXCWUXPU-MHZLTWQESA-N	1	0	462.977	3.761	1	30		JHEFRO
CCc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833157	563000222	/nfs/dbraw/zinc/00/02/22/563000222.db2.gz	LZCABFWJTATQSD-AREMUKBSSA-N	1	0	453.590	3.732	1	30		JHEFRO
Cc1ncnc(C)c1C(=O)N1CCC(C)([N@@H+]2CCN([C@@H](C)c3ccc(C#N)cc3)[C@@H](C)C2)CC1	ZINC000022927064	563017853	/nfs/dbraw/zinc/01/78/53/563017853.db2.gz	KQHWUFNWNPCEGY-UGKGYDQZSA-N	1	0	460.626	3.727	1	30		JHEFRO
CCOC(=O)CCc1ccc(OC[C@H](O)C[NH2+]C(C)(C)Cc2c[nH]c3ccccc23)c(C#N)c1	ZINC000028121414	563056862	/nfs/dbraw/zinc/05/68/62/563056862.db2.gz	YMRMWLPAJQLDLN-JOCHJYFZSA-N	1	0	463.578	3.886	1	30		JHEFRO
CSc1ccc(Cc2nn(CN3CC[NH+](C)CC3)c(=S)n2/N=C/c2ccc(F)cc2)cc1	ZINC000028712455	563076966	/nfs/dbraw/zinc/07/69/66/563076966.db2.gz	JWQFXZKKWIGXKV-PCLIKHOPSA-N	1	0	470.643	3.953	1	30		JHEFRO
COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CC[NH+](C)CC4)ccc32)cc(OC)c1OC	ZINC000028888115	563085008	/nfs/dbraw/zinc/08/50/08/563085008.db2.gz	SXTUGQYXLIENEI-UHFFFAOYSA-N	1	0	485.588	3.865	1	30		JHEFRO
CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCCCC(N)=O)cc1	ZINC000029129185	563096727	/nfs/dbraw/zinc/09/67/27/563096727.db2.gz	MYRWJPSGSVKXQC-UHFFFAOYSA-N	1	0	496.011	3.961	1	30		JHEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)[NH+]=C1NCc1cc(OC)c(OC)c(OC)c1	ZINC000036379165	563127446	/nfs/dbraw/zinc/12/74/46/563127446.db2.gz	XJSDLXAQCOVRPF-QFIPXVFZSA-N	1	0	471.529	3.821	1	30		JHEFRO
CCCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCC[NH+]3CCCCC3)C1=O)CCO2	ZINC000040918716	563156360	/nfs/dbraw/zinc/15/63/60/563156360.db2.gz	QNGOGRWIZKPKHV-XTCLZLMSSA-N	1	0	456.587	3.882	1	30		JHEFRO
CCCCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1	ZINC000045321978	563188378	/nfs/dbraw/zinc/18/83/78/563188378.db2.gz	BRSNZZLUFJQHHO-QFIPXVFZSA-N	1	0	454.596	3.743	1	30		JHEFRO
COc1ccc([C@@H]2CC(=NN3C(=O)CNC3=S)C(C)(C)[C@H](c3ccc(OC)cc3)[NH2+]2)cc1	ZINC000045347370	563191359	/nfs/dbraw/zinc/19/13/59/563191359.db2.gz	VBGRMBZJHHCKFW-FYUUGUCBSA-N	1	0	452.580	3.578	1	30		JHEFRO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312	ZINC000082051647	524226906	/nfs/dbraw/zinc/22/69/06/524226906.db2.gz	XVVRRFBYFQNSIN-BVUFSXJWSA-N	1	0	450.623	3.843	1	30		JHEFRO
Cc1cc(COc2ccc(NC(=O)[C@H]3CC[N@@H+](C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000013587725	562977284	/nfs/dbraw/zinc/97/72/84/562977284.db2.gz	XKFUMWBMSCFOSW-ZEQRLZLVSA-N	1	0	476.577	3.913	1	30		JHEFRO
N#C[C@@H](c1cccnc1)N1CCN(C(=O)C[NH2+]CCC(c2ccccc2)c2ccccc2)CC1	ZINC000013729264	562985159	/nfs/dbraw/zinc/98/51/59/562985159.db2.gz	CHWAVQSGTPLHGW-MHZLTWQESA-N	1	0	453.590	3.602	1	30		JHEFRO
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000013804325	562994851	/nfs/dbraw/zinc/99/48/51/562994851.db2.gz	YYASBWZUMWNNOS-UHFFFAOYSA-O	1	0	480.654	3.894	1	30		JHEFRO
COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccc(C#N)cc5sc4c3=O)C[C@@H]21	ZINC000013807864	562995404	/nfs/dbraw/zinc/99/54/04/562995404.db2.gz	BEGSWXFCPNJFKG-OXJNMPFZSA-N	1	0	472.570	3.859	1	30		JHEFRO
CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC[NH+](C)C)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1	ZINC000028703602	563075047	/nfs/dbraw/zinc/07/50/47/563075047.db2.gz	ZOJNIVLVFGPWTA-LXEMEFDRSA-N	1	0	474.645	3.937	1	30		JHEFRO
C=CCn1cnc2cc(S(=O)(=O)c3cc(C(N)=[NH2+])sc3SC)cc(Br)c21	ZINC000036330291	563125907	/nfs/dbraw/zinc/12/59/07/563125907.db2.gz	YJDVRGBEMKVBNF-UHFFFAOYSA-N	1	0	471.427	3.885	1	30		JHEFRO
CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000040392226	563137943	/nfs/dbraw/zinc/13/79/43/563137943.db2.gz	CMQURLTZPIFMDI-KGMUTJDBSA-N	1	0	469.541	3.866	1	30		JHEFRO
C[NH+]1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(C#Cc5ccccc5)cc43)cc2)CC1	ZINC000040423063	563142144	/nfs/dbraw/zinc/14/21/44/563142144.db2.gz	CFLIWEGBKXQVBS-OOAXWGSJSA-N	1	0	462.553	3.561	1	30		JHEFRO
C#CCOc1ccccc1C[N@H+]1CC[C@@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1	ZINC000045196185	563177841	/nfs/dbraw/zinc/17/78/41/563177841.db2.gz	PWBCVIIZEUCZTE-HSZRJFAPSA-N	1	0	456.546	3.884	1	30		JHEFRO
O=C(C[n+]1cccc(C(=O)NCCc2ccccc2)c1)Nc1cccc(NC(=O)c2ccccc2)c1	ZINC000049802947	563204072	/nfs/dbraw/zinc/20/40/72/563204072.db2.gz	ICACXTRERBTTQN-UHFFFAOYSA-O	1	0	479.560	3.838	1	30		JHEFRO
CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1	ZINC000013804425	562994843	/nfs/dbraw/zinc/99/48/43/562994843.db2.gz	VVEGAMWEUUKVKL-UHFFFAOYSA-O	1	0	481.623	3.662	1	30		JHEFRO
[NH3+][C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F	ZINC000014948941	563006928	/nfs/dbraw/zinc/00/69/28/563006928.db2.gz	IIIUOGQBWUGOHS-GFCCVEGCSA-N	1	0	470.364	3.587	1	30		JHEFRO
C[NH+](C)CCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	ZINC000014958208	563008047	/nfs/dbraw/zinc/00/80/47/563008047.db2.gz	ABGJWJKFXLDNGE-UHFFFAOYSA-N	1	0	460.922	3.528	1	30		JHEFRO
CC(C)[C@@H](CCNC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1)NC(N)=[NH2+]	ZINC000028131956	563057305	/nfs/dbraw/zinc/05/73/05/563057305.db2.gz	RWJWXNCFIOXXIM-GOSISDBHSA-N	1	0	494.471	3.971	1	30		JHEFRO
COc1ccc(C#CCN2CC[NH+](C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc21	ZINC000028566048	563069575	/nfs/dbraw/zinc/06/95/75/563069575.db2.gz	UXUUMXOGVXEWPW-UHFFFAOYSA-N	1	0	489.530	3.649	1	30		JHEFRO
COc1cccc(NC(=O)N(CC[N@@H+]2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1	ZINC000028649811	563073683	/nfs/dbraw/zinc/07/36/83/563073683.db2.gz	KKSUGOFUOUUNLT-RHQYCBDASA-N	1	0	474.605	3.978	1	30		JHEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1	ZINC000029040184	563091403	/nfs/dbraw/zinc/09/14/03/563091403.db2.gz	VRZWEBFEDNJNOF-UHFFFAOYSA-N	1	0	469.520	3.942	1	30		JHEFRO
C[NH+](C)CC#Cc1cnc(NC(=O)[C@H](CC2CCCC2)c2ccc(S(C)(=O)=O)c(Cl)c2)cn1	ZINC000034176853	563112421	/nfs/dbraw/zinc/11/24/21/563112421.db2.gz	OJWKFRQGNQMXJY-HXUWFJFHSA-N	1	0	489.041	3.749	1	30		JHEFRO
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#CC[N@H+](C)CCc2ccccc2)nn1	ZINC000040933788	563157044	/nfs/dbraw/zinc/15/70/44/563157044.db2.gz	SBGCPPQRUGKNNO-JUIYCPNDSA-N	1	0	477.653	3.561	1	30		JHEFRO
C[NH+]1CCN(Cn2nc(-c3ccccc3)n(N=Cc3c[nH]nc3-c3ccccc3)c2=S)CC1	ZINC000043059969	563165599	/nfs/dbraw/zinc/16/55/99/563165599.db2.gz	NUNHURIXEPUHGX-YZSQISJMSA-N	1	0	458.595	3.558	1	30		JHEFRO
C=CC[N@@H+](Cc1ccc(C(=O)OC(C)C)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070562	563166251	/nfs/dbraw/zinc/16/62/51/563166251.db2.gz	BOQKBKUSRCKRCV-VWLOTQADSA-N	1	0	470.520	3.698	1	30		JHEFRO
C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+](=O)c(C(=O)Nc1ccccc1)c(-c1ccccc1)n2O	ZINC000049808611	563204359	/nfs/dbraw/zinc/20/43/59/563204359.db2.gz	LCYSWNBSWOYOPZ-OGLMXYFKSA-O	1	0	499.576	3.696	1	30		JHEFRO
CCc1c(C(=O)N2CCc3cc4ccnc(N5CC[NH+](C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1	ZINC000000591332	562918130	/nfs/dbraw/zinc/91/81/30/562918130.db2.gz	WNSSKIBDALBFGI-UHFFFAOYSA-N	1	0	491.599	3.809	1	30		JHEFRO
CNC(=O)O/N=C1\N(C)CN(c2ccccc2)C12CC[NH+](CCCC(=O)c1ccc(F)cc1)CC2	ZINC000001641855	562922096	/nfs/dbraw/zinc/92/20/96/562922096.db2.gz	FGJZLEUXEXSNEM-OLFWJLLRSA-N	1	0	481.572	3.702	1	30		JHEFRO
CC#CCn1c(C(=O)NCc2cccc3ccccc32)c(Br)nc1N1CCC[C@@H]([NH3+])C1	ZINC000029044197	563092182	/nfs/dbraw/zinc/09/21/82/563092182.db2.gz	LNXIDRNLXWGVNW-LJQANCHMSA-N	1	0	480.410	3.680	1	30		JHEFRO
CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCCC(N)=O)cc1	ZINC000029129231	563096712	/nfs/dbraw/zinc/09/67/12/563096712.db2.gz	KJOSSSCOHUKPCS-UHFFFAOYSA-N	1	0	481.984	3.571	1	30		JHEFRO
C[NH+](C)CCCNc1nc(NC(=N)Nc2ccc(Cl)cc2)nc(C(Cl)(Cl)Cl)n1	ZINC000029569054	563107650	/nfs/dbraw/zinc/10/76/50/563107650.db2.gz	HFRDYQJTBPNVIF-UHFFFAOYSA-N	1	0	466.204	3.774	1	30		JHEFRO
Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c([nH+]1)N(c1ccc(C#N)cc1OC(F)(F)F)CC2	ZINC000034443270	563113687	/nfs/dbraw/zinc/11/36/87/563113687.db2.gz	DWNDRELDFGWLJC-UHFFFAOYSA-N	1	0	469.427	3.570	1	30		JHEFRO
CCCCCCCCCCCC/C=C\[C@H](SC[C@H]([NH3+])C(=O)NCCO)[C@H](O)CCCO	ZINC000042784701	563162687	/nfs/dbraw/zinc/16/26/87/563162687.db2.gz	QFJHZJIMMQDXPG-SRFNBEMJSA-N	1	0	460.725	3.525	1	30		JHEFRO
C=C(C)CN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000012363797	518607907	/nfs/dbraw/zinc/60/79/07/518607907.db2.gz	AKEKEHGOZRVUMT-GGISIDAXSA-N	1	0	496.032	3.989	2	30		JHEFRO
CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CC(N)=O)c2nc3ccccc3nc21	ZINC000013822023	562997807	/nfs/dbraw/zinc/99/78/07/562997807.db2.gz	DSLOMIGEKNSUKO-UHFFFAOYSA-O	1	0	453.570	3.702	1	30		JHEFRO
C[NH+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccc(Br)cc1)c1ccccn1	ZINC000026181227	563023818	/nfs/dbraw/zinc/02/38/18/563023818.db2.gz	QMZXLCUZQSBSTM-HXUWFJFHSA-N	1	0	455.404	3.887	1	30		JHEFRO
COc1cc[nH]c1/C=C1\C(=O)Nc2cccc(C#C[C@@H](O)c3ccc(OCCC[NH+](C)C)cc3)c21	ZINC000028888144	563085018	/nfs/dbraw/zinc/08/50/18/563085018.db2.gz	WXWYYUPZZCUBKY-UIXYPFHGSA-N	1	0	471.557	3.932	1	30		JHEFRO
N#Cc1cccnc1N1CC[NH+](CCCCN2C(=O)CC(c3ccccc3)(c3ccccc3)C2=O)CC1	ZINC000029248427	563099588	/nfs/dbraw/zinc/09/95/88/563099588.db2.gz	SITHJHTXKROCJG-UHFFFAOYSA-N	1	0	493.611	3.601	1	30		JHEFRO
Cc1ccc2oc(=O)c(C[C@H](Cc3cccc(OCC[NH+]4CCCCC4)c3)C(=O)NO)cc2c1	ZINC000034852705	563116984	/nfs/dbraw/zinc/11/69/84/563116984.db2.gz	IJISOXVPVQWLAY-QFIPXVFZSA-N	1	0	464.562	3.873	1	30		JHEFRO
O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1	ZINC000035271716	563119693	/nfs/dbraw/zinc/11/96/93/563119693.db2.gz	CJALLFWSUFRIGC-WIOPSUGQSA-N	1	0	459.546	3.534	1	30		JHEFRO
C#CC[N@@H+](CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)C(C)C	ZINC000040411548	563140875	/nfs/dbraw/zinc/14/08/75/563140875.db2.gz	FHMQEHQVMOYHTE-UHFFFAOYSA-N	1	0	473.529	3.792	1	30		JHEFRO
CC(C)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1C(=NC#N)Nc1cccc2c1CC[NH2+]C2	ZINC000040919259	563156631	/nfs/dbraw/zinc/15/66/31/563156631.db2.gz	MKYCRVIUKFCFNX-HSZRJFAPSA-N	1	0	480.016	3.918	1	30		JHEFRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@H]32)C1=O	ZINC000015319370	518607682	/nfs/dbraw/zinc/60/76/82/518607682.db2.gz	WGJAWYUVNXYFHY-BHFRZYBISA-N	1	0	451.526	3.755	2	30		JHEFRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O	ZINC000012363795	518607710	/nfs/dbraw/zinc/60/77/10/518607710.db2.gz	AKEKEHGOZRVUMT-IYCJUYGXSA-N	1	0	496.032	3.989	2	30		JHEFRO
CC[NH+](CC)CCN1c2cc(C#CCO)cc(Cl)c2[C@@](O)(c2ccc3ccccc3c2)C1=O	ZINC000013471154	562965481	/nfs/dbraw/zinc/96/54/81/562965481.db2.gz	OHRYZRDOLHVZQW-MHZLTWQESA-N	1	0	462.977	3.761	1	30		JHEFRO
N#C[C@H](c1cccnc1)N1CCN(C(=O)C[NH2+]CCC(c2ccccc2)c2ccccc2)CC1	ZINC000013729268	562985152	/nfs/dbraw/zinc/98/51/52/562985152.db2.gz	CHWAVQSGTPLHGW-HHHXNRCGSA-N	1	0	453.590	3.602	1	30		JHEFRO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N(O)c5ccc(F)cc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314	ZINC000027760193	563051500	/nfs/dbraw/zinc/05/15/00/563051500.db2.gz	FGTLBQWYLIGALG-LHIMOPHOSA-N	1	0	462.521	3.647	1	30		JHEFRO
CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)[NH2+]CC	ZINC000034801660	563115628	/nfs/dbraw/zinc/11/56/28/563115628.db2.gz	RBSCETUBICKNGC-ACRUOGEOSA-N	1	0	485.735	3.660	1	30		JHEFRO
CC(=NNC(=N)N)c1ccc(NC(=O)Nc2ccc(Nc3cc[n+](C)c4ccc(N)cc34)cc2)cc1	ZINC000038811368	563135615	/nfs/dbraw/zinc/13/56/15/563135615.db2.gz	ASTXZKHCCWKWLW-UHFFFAOYSA-O	1	0	482.572	3.841	1	30		JHEFRO
COc1ccc(-c2n[nH]cc2C=Nn2c(=S)n(CN3CC[NH+](C)CC3)nc2-c2ccccc2)cc1	ZINC000043074299	563166554	/nfs/dbraw/zinc/16/65/54/563166554.db2.gz	DNOPCMVIHLTYPN-WPWMEQJKSA-N	1	0	488.621	3.567	1	30		JHEFRO
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CC[N@H+](CC4CCCCC4)C3)c2)c1	ZINC000045322168	563188469	/nfs/dbraw/zinc/18/84/69/563188469.db2.gz	OKTYMTYATHKOHQ-QHCPKHFHSA-N	1	0	466.607	3.743	1	30		JHEFRO
N#Cc1c(NC(=O)c2ccco2)nc(-c2ccccc2O)cc1-c1cccc(C(=O)NCC[NH3+])c1	ZINC000049803768	563204201	/nfs/dbraw/zinc/20/42/01/563204201.db2.gz	KEIYHYARYNWDFL-UHFFFAOYSA-N	1	0	467.485	3.527	1	30		JHEFRO
C[N+]1(CC(=O)c2cccnc2)CC[C@@H](N2CC(c3ccc(F)cc3)(c3ccc(F)cc3)NC2=O)C1	ZINC000034802199	717124731	/nfs/dbraw/zinc/12/47/31/717124731.db2.gz	WGSZVRHYQKWPAG-HVQYUPJGSA-O	1	0	477.535	3.730	1	30		JHEFRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1	ZINC000104755262	717147631	/nfs/dbraw/zinc/14/76/31/717147631.db2.gz	IZXJDWLNVCIZQW-JBFLIRJUSA-N	1	0	475.609	3.753	1	30		JHEFRO