smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC[C@]1(O)C[C@]23C(=C1C(=O)[O-])C[C@H]1[C@H](C#CC[NH+]=C(NC)N4C=C[C@H](C[NH2+]C)[C@@]12C4)C[C@H]3C	ZINC000103524730	560051253	/nfs/dbraw/zinc/05/12/53/560051253.db2.gz	RAHOSWZWZCXFAZ-PBBNXYGDSA-N	1	0	482.625	1.445	1	30	biogenic,in-vitro	JDEFRO
COC(=O)[C@H](Cc1cccc(OC(=O)C=C(C)C)c1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C	ZINC000013442629	562963634	/nfs/dbraw/zinc/96/36/34/562963634.db2.gz	YTIPVOXTTPDDKX-BJLQDIEVSA-N	1	0	479.599	1.156	1	30		JDEFRO
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)NO)C1CC[NH2+]CC1	ZINC000013488784	562968420	/nfs/dbraw/zinc/96/84/20/562968420.db2.gz	NBMKDWPDVFVJGY-LUKWVAJMSA-N	1	0	453.539	1.447	1	30		JDEFRO
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC[NH+](C)C)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO	ZINC000026180614	563023776	/nfs/dbraw/zinc/02/37/76/563023776.db2.gz	HEPINVNDBLHRTM-BDTNDASRSA-N	1	0	476.618	1.738	1	30		JDEFRO
CNC(=O)[C@@H](Cc1c(CC[NH+](C)C)[nH]c2ccccc21)NC(=O)/C(=C/C(C)C)CC(=O)NO	ZINC000026728665	563034048	/nfs/dbraw/zinc/03/40/48/563034048.db2.gz	ZJYOUKFITJWMLH-CZIOWHBQSA-N	1	0	457.575	1.523	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1	ZINC000027523356	563045192	/nfs/dbraw/zinc/04/51/92/563045192.db2.gz	TTYUGHIDNIFXKO-QFBILLFUSA-N	1	0	478.663	1.640	1	30		JDEFRO
COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C)CC3)cc2c1	ZINC000027886979	563052796	/nfs/dbraw/zinc/05/27/96/563052796.db2.gz	CBSPEUXCDBVGSF-NRFANRHFSA-N	1	0	475.615	1.807	1	30		JDEFRO
COc1ccc2ccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C)CC3)cc2c1	ZINC000027886986	563052808	/nfs/dbraw/zinc/05/28/08/563052808.db2.gz	CBSPEUXCDBVGSF-OAQYLSRUSA-N	1	0	475.615	1.807	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(=O)oc3c2)CC1	ZINC000027904137	563053408	/nfs/dbraw/zinc/05/34/08/563053408.db2.gz	ZWGLQXGSRHLWGP-SFHVURJKSA-N	1	0	477.587	1.142	1	30		JDEFRO
COc1cccc2cccc(S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C)CC3)c21	ZINC000027978734	563053484	/nfs/dbraw/zinc/05/34/84/563053484.db2.gz	PKVJRXANZYDAQO-GOSISDBHSA-N	1	0	475.615	1.807	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(O)cc3c2)CC1	ZINC000027978003	563053500	/nfs/dbraw/zinc/05/35/00/563053500.db2.gz	HRYIBIMMULJEPJ-NRFANRHFSA-N	1	0	475.615	1.895	1	30		JDEFRO
CC[C@@H](C)OC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027978266	563053501	/nfs/dbraw/zinc/05/35/01/563053501.db2.gz	OFANYLLGCRVLFI-QAPCUYQASA-N	1	0	463.604	1.948	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCCCC1	ZINC000027978462	563053508	/nfs/dbraw/zinc/05/35/08/563053508.db2.gz	WMTAGTJIKZZYPR-IBGZPJMESA-N	1	0	474.631	1.619	1	30		JDEFRO
COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(C#N)c1)N(C)[C@@H]2c1cccc(C#N)c1	ZINC000028108370	563056404	/nfs/dbraw/zinc/05/64/04/563056404.db2.gz	NEPWGJWHLDHNIV-VLHNATBGSA-N	1	0	486.528	1.991	1	30		JDEFRO
CNC(=O)C(=O)[C@H](CCCC[NH3+])NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N	ZINC000028256039	563059219	/nfs/dbraw/zinc/05/92/19/563059219.db2.gz	YLLZSPVECHDDAD-IBGZPJMESA-N	1	0	495.605	1.710	1	30		JDEFRO
Cn1cncc1CN1C[C@@H](N(CC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815001	563079237	/nfs/dbraw/zinc/07/92/37/563079237.db2.gz	QRCFYJKEZYIYPE-IBGZPJMESA-N	1	0	451.556	1.268	1	30		JDEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1	ZINC000029125103	563094610	/nfs/dbraw/zinc/09/46/10/563094610.db2.gz	JQEQFAZVALFYEO-WFASDCNBSA-N	1	0	474.349	1.435	1	30		JDEFRO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(n5[nH]c(=O)n(-c6ccccc6)c5=O)[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000031904948	563108998	/nfs/dbraw/zinc/10/89/98/563108998.db2.gz	RDZVHWCUCKGHHO-ZOFISGCTSA-N	1	0	472.501	1.129	1	30		JDEFRO
N#Cc1ccc2c(c1)N(CCN1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2	ZINC000034846311	563116950	/nfs/dbraw/zinc/11/69/50/563116950.db2.gz	ILRMRAZASPTXGW-UHFFFAOYSA-N	1	0	462.510	1.264	1	30		JDEFRO
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CC[NH2+]CC2)c1	ZINC000035049851	563118525	/nfs/dbraw/zinc/11/85/25/563118525.db2.gz	NXCWPHPXOMRVTB-UHFFFAOYSA-N	1	0	496.641	1.722	1	30		JDEFRO
CCCCCCCCCC(=O)N[C@@H](C[NH2+][C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)c1ccccc1	ZINC000036159080	563122950	/nfs/dbraw/zinc/12/29/50/563122950.db2.gz	GAMMSBFIYZWADF-VMZIGKHZSA-N	1	0	480.646	1.399	1	30		JDEFRO
COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C#N)c1)N(C)[C@@H]2c1cccc(C#N)c1	ZINC000039014969	563136038	/nfs/dbraw/zinc/13/60/38/563136038.db2.gz	NEPWGJWHLDHNIV-STPMEKMUSA-N	1	0	486.528	1.991	1	30		JDEFRO
C[N@@H+]1C[C@@H](CC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000040430666	563143636	/nfs/dbraw/zinc/14/36/36/563143636.db2.gz	VOGZLMQCZGOADJ-NWSQWKLXSA-N	1	0	471.602	1.180	1	30		JDEFRO
CN1CC[NH+](C[C@@H](/C=C/c2ccccc2)N2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1	ZINC000045348338	563191409	/nfs/dbraw/zinc/19/14/09/563191409.db2.gz	CNAGVKFKUSKACO-VQKOGROQSA-N	1	0	451.575	1.047	1	30		JDEFRO
C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	ZINC000049878073	563204502	/nfs/dbraw/zinc/20/45/02/563204502.db2.gz	HYJMTIGQCJGKFQ-CGNAQTDSSA-N	1	0	485.618	1.279	1	30	in-vitro	JDEFRO
COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(C#N)cc1)N(C)[C@H]2c1ccc(C#N)cc1	ZINC000058506560	563206725	/nfs/dbraw/zinc/20/67/25/563206725.db2.gz	YOSITXXYCJPOHX-RGXZNCPUSA-N	1	0	486.528	1.991	1	30		JDEFRO
COC(=O)[C@H](Cc1ccc(OC(=O)C=C(C)C)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C	ZINC000013442617	562963673	/nfs/dbraw/zinc/96/36/73/562963673.db2.gz	KKZDKDDALKWLAE-BJLQDIEVSA-N	1	0	479.599	1.156	1	30		JDEFRO
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c(C)c1	ZINC000013804408	562994825	/nfs/dbraw/zinc/99/48/25/562994825.db2.gz	UAIITOIHTIKNER-UHFFFAOYSA-O	1	0	489.599	1.986	1	30		JDEFRO
CSCC[C@@H]([NH2+]C[C@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000026398546	563027511	/nfs/dbraw/zinc/02/75/11/563027511.db2.gz	MQDLRYJPTNFXGG-UAFMIMERSA-N	1	0	496.699	1.134	1	30		JDEFRO
C=CCN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)[C@@H](C)CC)C(=O)[C@@H]([NH3+])Cc1ccccc1	ZINC000026571804	563030037	/nfs/dbraw/zinc/03/00/37/563030037.db2.gz	NKTKWNMELWLCQE-HMNCIZAVSA-N	1	0	488.629	1.416	1	30		JDEFRO
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC[NH+](C)C	ZINC000027086494	563039201	/nfs/dbraw/zinc/03/92/01/563039201.db2.gz	AYWCDXNYQYVQEJ-UTKZUKDTSA-N	1	0	459.591	1.821	1	30		JDEFRO
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCc3ccccc3C2)C1	ZINC000027524446	563045360	/nfs/dbraw/zinc/04/53/60/563045360.db2.gz	ILXCWDXXFMTHPP-DYESRHJHSA-N	1	0	498.653	1.576	1	30		JDEFRO
CC[C@H](C)[C@H](NC[C@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1	ZINC000027864585	563052304	/nfs/dbraw/zinc/05/23/04/563052304.db2.gz	XEDXTEZWILWFIY-MQBSTWLZSA-N	1	0	484.732	1.771	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)CCCC3)CC1	ZINC000027885354	563052835	/nfs/dbraw/zinc/05/28/35/563052835.db2.gz	USTGTVDJFSFELE-NRFANRHFSA-N	1	0	463.648	1.915	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCCC1	ZINC000027895956	563052992	/nfs/dbraw/zinc/05/29/92/563052992.db2.gz	ZSLLOGWIZINSHD-SFHVURJKSA-N	1	0	460.604	1.229	1	30		JDEFRO
C/C=C/COC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027894751	563053015	/nfs/dbraw/zinc/05/30/15/563053015.db2.gz	VYZGKZYGJHKXGB-SHCNBLLESA-N	1	0	461.588	1.726	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(O)cccc32)CC1	ZINC000027895640	563053016	/nfs/dbraw/zinc/05/30/16/563053016.db2.gz	HDYJGBHBTMDWFL-LJQANCHMSA-N	1	0	475.615	1.895	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCSCC1	ZINC000027897855	563053082	/nfs/dbraw/zinc/05/30/82/563053082.db2.gz	OMILJCISNGXMMA-SFHVURJKSA-N	1	0	492.671	1.182	1	30		JDEFRO
CCCCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899198	563053166	/nfs/dbraw/zinc/05/31/66/563053166.db2.gz	SPBHLQSUWOXQTI-LJQANCHMSA-N	1	0	476.647	1.913	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)CCCO3)CC1	ZINC000027985587	563053717	/nfs/dbraw/zinc/05/37/17/563053717.db2.gz	QVBYPCVDAIKTBN-LJQANCHMSA-N	1	0	465.620	1.361	1	30		JDEFRO
Cn1cncc1CN1C[C@H](N(CCC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815007	563079285	/nfs/dbraw/zinc/07/92/85/563079285.db2.gz	MLTCCMDBZLSXTC-HXUWFJFHSA-N	1	0	465.583	1.658	1	30		JDEFRO
Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])C[NH2+]2)cc1Cl	ZINC000029124966	563094522	/nfs/dbraw/zinc/09/45/22/563094522.db2.gz	FPKWDGYVSOPWDJ-HOCLYGCPSA-N	1	0	453.931	1.090	1	30		JDEFRO
COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1	ZINC000029326557	563100411	/nfs/dbraw/zinc/10/04/11/563100411.db2.gz	OKYLGCZOMKHYOP-SFTDATJTSA-N	1	0	484.601	1.487	1	30		JDEFRO
CNC(=[NH2+])NCCC[C@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CCCCC1	ZINC000029570774	563107762	/nfs/dbraw/zinc/10/77/62/563107762.db2.gz	NISSHAOYURYJAF-FQEVSTJZSA-N	1	0	488.658	1.880	1	30		JDEFRO
C/[NH+]=C/N1CCN(c2ccnc(-n3ccnc3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1	ZINC000036089254	563121952	/nfs/dbraw/zinc/12/19/52/563121952.db2.gz	HDWZRGPJHTWCSK-MAKCPWPFSA-N	1	0	462.514	1.246	1	30		JDEFRO
CCCCCCCCCC(=O)N[C@H](C[NH2+][C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)c1ccccc1	ZINC000036159120	563122936	/nfs/dbraw/zinc/12/29/36/563122936.db2.gz	GAMMSBFIYZWADF-YRYRFISMSA-N	1	0	480.646	1.399	1	30		JDEFRO
CC(C)[C@H](NC(=O)N[C@H](C)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1	ZINC000036184945	563123843	/nfs/dbraw/zinc/12/38/43/563123843.db2.gz	LZISZEYGLJKUGQ-NJAFHUGGSA-N	1	0	487.630	1.949	1	30		JDEFRO
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](C)C(=O)N(c1cccc2ccccc21)[C@@H](C)C(=O)NCC[NH3+]	ZINC000040875393	563152221	/nfs/dbraw/zinc/15/22/21/563152221.db2.gz	GEDIYQHPBXGYNH-CMKODMSKSA-N	1	0	499.612	1.699	1	30		JDEFRO
Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCC[C@@H]4C[NH3+])C3=O)NC#N)ccc2o1	ZINC000042963936	563163716	/nfs/dbraw/zinc/16/37/16/563163716.db2.gz	BKYWKHMXTUNOOC-UXHICEINSA-N	1	0	465.558	1.911	1	30		JDEFRO
C[S@@+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048998040	563196596	/nfs/dbraw/zinc/19/65/96/563196596.db2.gz	AQBVXWZWGPQVSO-MPNRCZRISA-N	1	0	469.591	1.780	1	30		JDEFRO
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H]([NH3+])CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040164287	574414520	/nfs/dbraw/zinc/41/45/20/574414520.db2.gz	HHJTWTPUPVQKNA-QRSRXAARSA-N	1	0	461.640	1.748	1	30	endogenous,in-man	JDEFRO
C[NH2+]COc1c2cc(cc1OCO)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2	ZINC000085626619	291457085	/nfs/dbraw/zinc/45/70/85/291457085.db2.gz	YCYSJRGWWGFONF-HXUWFJFHSA-N	1	0	485.533	1.398	1	30	biogenic,in-vitro	JDEFRO
CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)CCNC(N)=[NH2+])c(CCO)c(=O)c3c2OC2CCCC2)O1	ZINC000085594435	560064308	/nfs/dbraw/zinc/06/43/08/560064308.db2.gz	GNSXTTGSZRYXGL-APWZRJJASA-N	1	0	489.569	1.421	1	30	biogenic,in-vitro	JDEFRO
C=CCn1c2[nH]c(-c3ccc(S(=O)(=O)NCCC[NH+](C)C)cc3)nc2c(=O)n(CC=C)c1=O	ZINC000001537486	562920684	/nfs/dbraw/zinc/92/06/84/562920684.db2.gz	SUHZOTUBQFRCTJ-UHFFFAOYSA-N	1	0	472.571	1.155	1	30		JDEFRO
CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)c2ccc(OCC[NH2+]C)cc2)cc1	ZINC000013537424	562972775	/nfs/dbraw/zinc/97/27/75/562972775.db2.gz	QCHHXEMLMRDLDA-OAQYLSRUSA-N	1	0	461.540	1.554	1	30		JDEFRO
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCC[NH3+])[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013650149	562981119	/nfs/dbraw/zinc/98/11/19/562981119.db2.gz	FEXQCCZGFPBLFT-OCJTYSPUSA-N	1	0	496.601	1.213	1	30		JDEFRO
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCC[NH+](C)C)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756830	562988739	/nfs/dbraw/zinc/98/87/39/562988739.db2.gz	JIXWXTSXGZSJQW-OCJTYSPUSA-N	1	0	482.618	1.245	1	30		JDEFRO
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCc3ccccc3C2)C1	ZINC000013801823	562994212	/nfs/dbraw/zinc/99/42/12/562994212.db2.gz	ILXCWDXXFMTHPP-UWJYYQICSA-N	1	0	498.653	1.576	1	30		JDEFRO
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC[C@@H]([NH3+])CS	ZINC000026186498	563024112	/nfs/dbraw/zinc/02/41/12/563024112.db2.gz	FNCOGVPTASMSGH-GTAWCEEGSA-N	1	0	497.683	1.873	1	30		JDEFRO
CNC(=O)[C@H](Cc1c(CC[NH+](C)C)[nH]c2ccccc21)NC(=O)/C(=C/C(C)C)CC(=O)NO	ZINC000026728670	563034148	/nfs/dbraw/zinc/03/41/48/563034148.db2.gz	ZJYOUKFITJWMLH-AUFJSOOLSA-N	1	0	457.575	1.523	1	30		JDEFRO
C=CCc1ccccc1OCC(=O)NCC[NH2+]C[C@H](O)COc1ccccc1OCC(=O)NC	ZINC000027106052	563040337	/nfs/dbraw/zinc/04/03/37/563040337.db2.gz	PPYMLNKXCZKVCI-FQEVSTJZSA-N	1	0	471.554	1.064	1	30		JDEFRO
Cc1cc(OCCCN=NC(N)=[NH2+])cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1	ZINC000027316757	563042730	/nfs/dbraw/zinc/04/27/30/563042730.db2.gz	QPJYBGJSWXOXED-ODCIPOBUSA-N	1	0	454.530	1.194	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCCC1	ZINC000027895963	563053007	/nfs/dbraw/zinc/05/30/07/563053007.db2.gz	ZSLLOGWIZINSHD-GOSISDBHSA-N	1	0	460.604	1.229	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)OC[C@@H]1CCCO1	ZINC000027899338	563053162	/nfs/dbraw/zinc/05/31/62/563053162.db2.gz	QSHQJIBUAZILRD-QFBILLFUSA-N	1	0	491.614	1.329	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OC[C@H]1CCCO1	ZINC000027899341	563053196	/nfs/dbraw/zinc/05/31/96/563053196.db2.gz	QSHQJIBUAZILRD-APWZRJJASA-N	1	0	491.614	1.329	1	30		JDEFRO
C#CCCOC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027900513	563053355	/nfs/dbraw/zinc/05/33/55/563053355.db2.gz	NKTHCDJCCCEQMI-GOSISDBHSA-N	1	0	459.572	1.173	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	ZINC000027904087	563053406	/nfs/dbraw/zinc/05/34/06/563053406.db2.gz	IMZVMVDXUSKNIO-SFHVURJKSA-N	1	0	481.619	1.197	1	30		JDEFRO
CC(C)CNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027902425	563053407	/nfs/dbraw/zinc/05/34/07/563053407.db2.gz	PHIZUSYPPDAEFO-SFHVURJKSA-N	1	0	462.620	1.379	1	30		JDEFRO
COc1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC(C)CC1	ZINC000027980304	563053585	/nfs/dbraw/zinc/05/35/85/563053585.db2.gz	YVNGDIFSVJLQJH-LJQANCHMSA-N	1	0	475.615	1.807	1	30		JDEFRO
COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(C#N)cc1)N(C)[C@@H]2c1ccc(C#N)cc1	ZINC000028108391	563056392	/nfs/dbraw/zinc/05/63/92/563056392.db2.gz	YOSITXXYCJPOHX-VLHNATBGSA-N	1	0	486.528	1.991	1	30		JDEFRO
C[NH+](C)CCNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028521765	563066391	/nfs/dbraw/zinc/06/63/91/563066391.db2.gz	VGWPECDPFUDBHS-UHFFFAOYSA-N	1	0	457.603	1.394	1	30		JDEFRO
C[NH+](C)CCNC(=S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028523143	563066729	/nfs/dbraw/zinc/06/67/29/563066729.db2.gz	LDLDLDFYHFEBNK-UHFFFAOYSA-N	1	0	471.630	1.072	1	30		JDEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2cc(Cl)ccc2Cl)C1	ZINC000029125019	563094497	/nfs/dbraw/zinc/09/44/97/563094497.db2.gz	SQGHTEXFFDJSRG-WFASDCNBSA-N	1	0	474.349	1.435	1	30		JDEFRO
COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(C#N)cc1)N(C)[C@@H]2c1ccc(C#N)cc1	ZINC000038970567	563135996	/nfs/dbraw/zinc/13/59/96/563135996.db2.gz	YOSITXXYCJPOHX-STPMEKMUSA-N	1	0	486.528	1.991	1	30		JDEFRO
CC[C@@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1	ZINC000040514808	563145092	/nfs/dbraw/zinc/14/50/92/563145092.db2.gz	XEDXTEZWILWFIY-TZMRYXNNSA-N	1	0	484.732	1.771	1	30		JDEFRO
C#CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(CC)cn3c2c(c1)OS(=O)(=O)CC3	ZINC000043017833	563164693	/nfs/dbraw/zinc/16/46/93/563164693.db2.gz	PLZZTYZARDIULX-XZOQPEGZSA-N	1	0	495.601	1.851	1	30		JDEFRO
C[S@+](CCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048999149	563196752	/nfs/dbraw/zinc/19/67/52/563196752.db2.gz	WWXHBEBCOMIUFT-JXIIRYBLSA-N	1	0	455.564	1.390	1	30		JDEFRO
COC(=O)[C@H](Cc1ccc(OC(=O)CC(C)C)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C	ZINC000013442619	562963696	/nfs/dbraw/zinc/96/36/96/562963696.db2.gz	ASJZUQDCFWWGPV-BJLQDIEVSA-N	1	0	481.615	1.236	1	30		JDEFRO
COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)[C@@H]([NH3+])CS)CC1	ZINC000013472195	562965743	/nfs/dbraw/zinc/96/57/43/562965743.db2.gz	DRHSBBXCFYHMCC-ROUUACIJSA-N	1	0	453.630	1.672	1	30		JDEFRO
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CCCC[NH+](C)C)C(=O)NO)cc1	ZINC000013764166	562990482	/nfs/dbraw/zinc/99/04/82/562990482.db2.gz	ZCIXKXJJBYSJKM-HXUWFJFHSA-N	1	0	450.561	1.887	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)CC1	ZINC000013801885	562994175	/nfs/dbraw/zinc/99/41/75/562994175.db2.gz	TTYUGHIDNIFXKO-APWZRJJASA-N	1	0	478.663	1.640	1	30		JDEFRO
Cc1cc(C)[n+](CC(=O)Nc2c(Cl)c(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1	ZINC000013804359	562994845	/nfs/dbraw/zinc/99/48/45/562994845.db2.gz	FRJJESBRJAYWNY-UHFFFAOYSA-O	1	0	482.391	1.140	1	30		JDEFRO
COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F	ZINC000013981137	563005219	/nfs/dbraw/zinc/00/52/19/563005219.db2.gz	BZOJHIQSCLXVAL-FQEVSTJZSA-N	1	0	487.491	1.929	1	30		JDEFRO
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCCNC(N)=[NH2+])C1CCC(N(C)C(C)=O)CC1	ZINC000026393654	563027315	/nfs/dbraw/zinc/02/73/15/563027315.db2.gz	AAIWNEBXEQQZCB-VNXZQDSDSA-N	1	0	472.634	1.406	1	30		JDEFRO
CC(C)(C)OC(=O)N[C@@H](CN1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000026851624	563037305	/nfs/dbraw/zinc/03/73/05/563037305.db2.gz	GSAUCCBWUDXOGL-UFYCRDLUSA-N	1	0	474.606	1.454	1	30		JDEFRO
CC(C)(C)OC(=O)N[C@@H](CN1CCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000026851632	563037325	/nfs/dbraw/zinc/03/73/25/563037325.db2.gz	GSAUCCBWUDXOGL-AABGKKOBSA-N	1	0	474.606	1.454	1	30		JDEFRO
C/C=C/COC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027894756	563052991	/nfs/dbraw/zinc/05/29/91/563052991.db2.gz	VYZGKZYGJHKXGB-WRFKIARRSA-N	1	0	461.588	1.726	1	30		JDEFRO
CCCCOC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027897775	563053095	/nfs/dbraw/zinc/05/30/95/563053095.db2.gz	UTZYYORJKSHDRW-SFHVURJKSA-N	1	0	463.604	1.950	1	30		JDEFRO
C[C@H]1CCCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)C1	ZINC000027897817	563053100	/nfs/dbraw/zinc/05/31/00/563053100.db2.gz	QCYXNOKXXDQOOH-FXAWDEMLSA-N	1	0	488.658	1.865	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1	ZINC000027897590	563053103	/nfs/dbraw/zinc/05/31/03/563053103.db2.gz	DHEVSYOLJZUSFD-OAQYLSRUSA-N	1	0	496.637	1.923	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)OC[C@@H]1CCCO1	ZINC000027899335	563053182	/nfs/dbraw/zinc/05/31/82/563053182.db2.gz	QSHQJIBUAZILRD-LPHOPBHVSA-N	1	0	491.614	1.329	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2CCCC3)CC1	ZINC000027899750	563053261	/nfs/dbraw/zinc/05/32/61/563053261.db2.gz	WERBKDSXONCOAC-FQEVSTJZSA-N	1	0	463.648	1.915	1	30		JDEFRO
CC(C)COC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899520	563053271	/nfs/dbraw/zinc/05/32/71/563053271.db2.gz	TYCXZCCOIPBDAP-SFHVURJKSA-N	1	0	463.604	1.806	1	30		JDEFRO
CC[C@H](C)OC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027978272	563053498	/nfs/dbraw/zinc/05/34/98/563053498.db2.gz	OFANYLLGCRVLFI-YJBOKZPZSA-N	1	0	463.604	1.948	1	30		JDEFRO
CCCCN(C)C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027981402	563053558	/nfs/dbraw/zinc/05/35/58/563053558.db2.gz	LZWVTFYOZOZCFD-IBGZPJMESA-N	1	0	476.647	1.865	1	30		JDEFRO
COc1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC(C)CC1	ZINC000027980298	563053577	/nfs/dbraw/zinc/05/35/77/563053577.db2.gz	YVNGDIFSVJLQJH-IBGZPJMESA-N	1	0	475.615	1.807	1	30		JDEFRO
CC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)CC1	ZINC000027979577	563053588	/nfs/dbraw/zinc/05/35/88/563053588.db2.gz	JVLBGBDQWIMMLO-HXUWFJFHSA-N	1	0	488.658	1.865	1	30		JDEFRO
CCN(CC)C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027981859	563053589	/nfs/dbraw/zinc/05/35/89/563053589.db2.gz	FXPMQICLDBDYRJ-SFHVURJKSA-N	1	0	462.620	1.475	1	30		JDEFRO
Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(S(=O)(=O)NCCNC(N)=[NH2+])CC1	ZINC000028136314	563057625	/nfs/dbraw/zinc/05/76/25/563057625.db2.gz	HFISOLFJBLJLHI-UHFFFAOYSA-N	1	0	474.418	1.681	1	30		JDEFRO
Cn1cnc(S(=O)(=O)N(CC[NH+](C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815222	563079370	/nfs/dbraw/zinc/07/93/70/563079370.db2.gz	AKTYJLIUNRIHNN-HXUWFJFHSA-N	1	0	482.614	1.209	1	30		JDEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc31)c(=O)n2C	ZINC000028825093	563082155	/nfs/dbraw/zinc/08/21/55/563082155.db2.gz	DFWUAFCLJJBUNR-LJQANCHMSA-N	1	0	471.565	1.752	1	30		JDEFRO
CNC(=O)c1c(NCC2CCC3(CC2)OCCO3)nc(C#N)nc1OCC1CC[NH+](C)CC1	ZINC000040407251	563140307	/nfs/dbraw/zinc/14/03/07/563140307.db2.gz	VSXHUXZKABYCMR-UHFFFAOYSA-N	1	0	458.563	1.774	1	30		JDEFRO
CC(=[NH2+])NCc1ccc([C@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[NH2+]2)cc1	ZINC000040505066	563144792	/nfs/dbraw/zinc/14/47/92/563144792.db2.gz	ODGWEYSGQYIGSD-MVJHTWGGSA-N	1	0	458.584	1.854	1	30		JDEFRO
Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCC[C@H]4C[NH3+])C3=O)NC#N)ccc2o1	ZINC000042963942	563163779	/nfs/dbraw/zinc/16/37/79/563163779.db2.gz	BKYWKHMXTUNOOC-PMACEKPBSA-N	1	0	465.558	1.911	1	30		JDEFRO
Cc1c[nH]c2ncnc(N3CCN(C(=NC#N)Nc4cccc(C(=O)NCC[NH+](C)C)c4)[C@@H](C)C3)c12	ZINC000045284623	563183714	/nfs/dbraw/zinc/18/37/14/563183714.db2.gz	LSXPHTSMOQWNKP-SFHVURJKSA-N	1	0	488.600	1.827	1	30		JDEFRO
CN1CC[NH+](C[C@H](/C=C/c2ccccc2)N2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1	ZINC000045348341	563191513	/nfs/dbraw/zinc/19/15/13/563191513.db2.gz	CNAGVKFKUSKACO-DORXLWPQSA-N	1	0	451.575	1.047	1	30		JDEFRO
C[S@+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048998041	563196605	/nfs/dbraw/zinc/19/66/05/563196605.db2.gz	AQBVXWZWGPQVSO-XVVSRWOFSA-N	1	0	469.591	1.780	1	30		JDEFRO
Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4[C@@H]5CC[C@H]4C[NH2+]C5)C3=O)NC#N)ccc2o1	ZINC000043019463	581092517	/nfs/dbraw/zinc/09/25/17/581092517.db2.gz	WTSXLZFIWBOBOX-HBMCJLEFSA-N	1	0	477.569	1.924	1	30		JDEFRO
CNC(=[NH2+])NC[C@]1([C@H](C)O)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085628229	291457108	/nfs/dbraw/zinc/45/71/08/291457108.db2.gz	OQKPAEYXPOIDQX-VLXIWDCRSA-N	1	0	475.586	1.540	1	30	biogenic,in-vitro	JDEFRO
CCCCCC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(=O)OC)cc1	ZINC000013442621	562963632	/nfs/dbraw/zinc/96/36/32/562963632.db2.gz	BVTDPOSELMCBJC-ZJOUEHCJSA-N	1	0	495.642	1.771	1	30		JDEFRO
CCc1c2c(nc3cnc(C#CC[NH+](C)C)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	ZINC000013740836	562986984	/nfs/dbraw/zinc/98/69/84/562986984.db2.gz	FBRXHZYCSMDNLY-SANMLTNESA-N	1	0	458.518	1.950	1	30		JDEFRO
CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])C1CCCCC1	ZINC000013765383	562990496	/nfs/dbraw/zinc/99/04/96/562990496.db2.gz	PBMZSYYXSHEKKY-GBESFXJTSA-N	1	0	494.637	1.188	1	30		JDEFRO
CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])c1ccsc1	ZINC000013861287	563002472	/nfs/dbraw/zinc/00/24/72/563002472.db2.gz	VGFDMPDZPNMFII-YESZJQIVSA-N	1	0	494.618	1.042	1	30		JDEFRO
CC(C)C[C@H](NC(=O)CN1CCN(c2cc[nH+]cc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1	ZINC000014972176	563009886	/nfs/dbraw/zinc/00/98/86/563009886.db2.gz	UZCUBOSCRIAKSH-NOZRDPDXSA-N	1	0	492.624	1.960	1	30		JDEFRO
CC(C)C[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCNC(N)=[NH2+])C1=O	ZINC000026259100	563024703	/nfs/dbraw/zinc/02/47/03/563024703.db2.gz	QCVVQMLTRLCLRS-NHCUHLMSSA-N	1	0	482.629	1.882	1	30		JDEFRO
C=CCc1ccccc1OCC(=O)NCC[NH2+]C[C@@H](O)COc1ccccc1OCC(=O)NC	ZINC000027106054	563040369	/nfs/dbraw/zinc/04/03/69/563040369.db2.gz	PPYMLNKXCZKVCI-HXUWFJFHSA-N	1	0	471.554	1.064	1	30		JDEFRO
CC[C@@H](C)[C@@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@H]([NH3+])CS	ZINC000027845792	563051777	/nfs/dbraw/zinc/05/17/77/563051777.db2.gz	HTQHKXXZLMCPEX-SDZDHKAXSA-N	1	0	484.732	1.771	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(O)cccc32)CC1	ZINC000027895646	563052999	/nfs/dbraw/zinc/05/29/99/563052999.db2.gz	HDYJGBHBTMDWFL-IBGZPJMESA-N	1	0	475.615	1.895	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCSCC1	ZINC000027897861	563053080	/nfs/dbraw/zinc/05/30/80/563053080.db2.gz	OMILJCISNGXMMA-GOSISDBHSA-N	1	0	492.671	1.182	1	30		JDEFRO
C[C@H]1CCCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)C1	ZINC000027897828	563053106	/nfs/dbraw/zinc/05/31/06/563053106.db2.gz	QCYXNOKXXDQOOH-PXNSSMCTSA-N	1	0	488.658	1.865	1	30		JDEFRO
CCCCOC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027897767	563053107	/nfs/dbraw/zinc/05/31/07/563053107.db2.gz	UTZYYORJKSHDRW-GOSISDBHSA-N	1	0	463.604	1.950	1	30		JDEFRO
C[C@@H]1CCCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)C1	ZINC000027897810	563053116	/nfs/dbraw/zinc/05/31/16/563053116.db2.gz	QCYXNOKXXDQOOH-YLJYHZDGSA-N	1	0	488.658	1.865	1	30		JDEFRO
CC(C)COC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899518	563053185	/nfs/dbraw/zinc/05/31/85/563053185.db2.gz	TYCXZCCOIPBDAP-GOSISDBHSA-N	1	0	463.604	1.806	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)CCCO3)CC1	ZINC000027985592	563053732	/nfs/dbraw/zinc/05/37/32/563053732.db2.gz	QVBYPCVDAIKTBN-IBGZPJMESA-N	1	0	465.620	1.361	1	30		JDEFRO
Cn1cnc(S(=O)(=O)N(CCC[NH+](C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815224	563079341	/nfs/dbraw/zinc/07/93/41/563079341.db2.gz	QHFYWNZTXBGXBV-NRFANRHFSA-N	1	0	496.641	1.599	1	30		JDEFRO
Cn1cnc(S(=O)(=O)N(CC[NH+](C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815220	563079359	/nfs/dbraw/zinc/07/93/59/563079359.db2.gz	AKTYJLIUNRIHNN-FQEVSTJZSA-N	1	0	482.614	1.209	1	30		JDEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccn1	ZINC000029127225	563095493	/nfs/dbraw/zinc/09/54/93/563095493.db2.gz	UPJVOWNSAUCCBH-RBUKOAKNSA-N	1	0	464.530	1.713	1	30		JDEFRO
COc1ccc2c(c1)[nH]c(CC(=O)NCC[NH2+]C[C@@H](O)COc1ccccc1C#N)cc2=O	ZINC000029214595	563098691	/nfs/dbraw/zinc/09/86/91/563098691.db2.gz	ZHLWZWGLHPVCRJ-GOSISDBHSA-N	1	0	450.495	1.097	1	30		JDEFRO
COc1ccc2c(c1)[nH]c(CC(=O)NCC[NH2+]C[C@H](O)COc1ccccc1C#N)cc2=O	ZINC000029214601	563098702	/nfs/dbraw/zinc/09/87/02/563098702.db2.gz	ZHLWZWGLHPVCRJ-SFHVURJKSA-N	1	0	450.495	1.097	1	30		JDEFRO
C/[NH+]=C/N1CCN(c2ccnc(-n3ccnc3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1	ZINC000036089252	563121943	/nfs/dbraw/zinc/12/19/43/563121943.db2.gz	HDWZRGPJHTWCSK-SDCZFJSOSA-N	1	0	462.514	1.246	1	30		JDEFRO
CC[C@@H](C)[C@@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000038372510	563134016	/nfs/dbraw/zinc/13/40/16/563134016.db2.gz	HTQHKXXZLMCPEX-BVJIBDCISA-N	1	0	484.732	1.771	1	30		JDEFRO
CC[C@H](C)[C@@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000038372511	563134030	/nfs/dbraw/zinc/13/40/30/563134030.db2.gz	HTQHKXXZLMCPEX-DARKYYSBSA-N	1	0	484.732	1.771	1	30		JDEFRO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040164290	563137000	/nfs/dbraw/zinc/13/70/00/563137000.db2.gz	HHJTWTPUPVQKNA-SAEUUFITSA-N	1	0	461.640	1.748	1	30	in-man	JDEFRO
NC(=[NH2+])NCCCCNC(=O)C1=NOC2(C=C(Br)C(=O)C(Br)=C2)C1	ZINC000042964832	563163831	/nfs/dbraw/zinc/16/38/31/563163831.db2.gz	DMNVUXRRFZWSMP-UHFFFAOYSA-N	1	0	463.130	1.021	1	30		JDEFRO
O=C(CCCCCNC(=O)NC(=O)c1ccc(NCC[NH+]2CCCC2)c([N+](=O)[O-])c1)NO	ZINC000049089616	563202011	/nfs/dbraw/zinc/20/20/11/563202011.db2.gz	KOZUJMASVPMOKH-UHFFFAOYSA-N	1	0	450.496	1.608	1	30		JDEFRO
CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)C[C@H](CO)NC(N)=[NH2+])cc(=O)c3c2OC2CCCC2)O1	ZINC000085594418	291451631	/nfs/dbraw/zinc/45/16/31/291451631.db2.gz	FYFSPLBEPQYPPN-URFZZILJSA-N	1	0	475.542	1.247	1	30	biogenic,in-vitro	JDEFRO
CC(C)(O)[C@@H]1Cc2c(cc3oc([C@H](O)CCNC(N)=[NH2+])c(CC=O)c(=O)c3c2OC2CCCC2)O1	ZINC000085594431	560064283	/nfs/dbraw/zinc/06/42/83/560064283.db2.gz	ZQHGUUZVPYKWBW-APWZRJJASA-N	1	0	487.553	1.627	1	30	biogenic,in-vitro	JDEFRO
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccn1	ZINC000003966737	562931186	/nfs/dbraw/zinc/93/11/86/562931186.db2.gz	UPJVOWNSAUCCBH-RTBURBONSA-N	1	0	464.530	1.713	1	30		JDEFRO
CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/OC[C@@H](O)[C@@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2	ZINC000008035751	562938867	/nfs/dbraw/zinc/93/88/67/562938867.db2.gz	FWZWTRMLDHXBCM-WPIUFOALSA-N	1	0	477.602	1.945	1	30		JDEFRO
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCc3ccccc3C2)C1	ZINC000013801827	562994210	/nfs/dbraw/zinc/99/42/10/562994210.db2.gz	ILXCWDXXFMTHPP-UTKZUKDTSA-N	1	0	498.653	1.576	1	30		JDEFRO
CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1	ZINC000013801887	562994240	/nfs/dbraw/zinc/99/42/40/562994240.db2.gz	TTYUGHIDNIFXKO-LPHOPBHVSA-N	1	0	478.663	1.640	1	30		JDEFRO
CC[NH2+]CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O	ZINC000014975108	563010304	/nfs/dbraw/zinc/01/03/04/563010304.db2.gz	NCHYTWNAUIQXAH-ZYPCNODZSA-N	1	0	475.538	1.862	1	30		JDEFRO
CCC[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCNC(N)=[NH2+])C1=O	ZINC000026284713	563025542	/nfs/dbraw/zinc/02/55/42/563025542.db2.gz	IEFMAPABWWXKKY-WOJBJXKFSA-N	1	0	468.602	1.636	1	30		JDEFRO
CC(C)[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCNC(N)=[NH2+])C1=O	ZINC000026284718	563025544	/nfs/dbraw/zinc/02/55/44/563025544.db2.gz	VHTMPVYHFXBEDR-WOJBJXKFSA-N	1	0	468.602	1.492	1	30		JDEFRO
CC[C@@H](C)[C@H](NC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)OC	ZINC000026839730	563036735	/nfs/dbraw/zinc/03/67/35/563036735.db2.gz	XGGOZVAZONWKNW-OUOWLKGYSA-N	1	0	491.592	1.091	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)CC1	ZINC000027523355	563045205	/nfs/dbraw/zinc/04/52/05/563045205.db2.gz	TTYUGHIDNIFXKO-VQIMIIECSA-N	1	0	478.663	1.640	1	30		JDEFRO
CCCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899259	563053174	/nfs/dbraw/zinc/05/31/74/563053174.db2.gz	DJIACZZJKLGUFN-GOSISDBHSA-N	1	0	462.620	1.523	1	30		JDEFRO
C#CCCOC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027900510	563053338	/nfs/dbraw/zinc/05/33/38/563053338.db2.gz	NKTHCDJCCCEQMI-SFHVURJKSA-N	1	0	459.572	1.173	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(=O)oc3c2)CC1	ZINC000027904132	563053402	/nfs/dbraw/zinc/05/34/02/563053402.db2.gz	ZWGLQXGSRHLWGP-GOSISDBHSA-N	1	0	477.587	1.142	1	30		JDEFRO
CC(C)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027902418	563053424	/nfs/dbraw/zinc/05/34/24/563053424.db2.gz	PHIZUSYPPDAEFO-GOSISDBHSA-N	1	0	462.620	1.379	1	30		JDEFRO
CC[C@H](C)OC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027978258	563053503	/nfs/dbraw/zinc/05/35/03/563053503.db2.gz	OFANYLLGCRVLFI-MAUKXSAKSA-N	1	0	463.604	1.948	1	30		JDEFRO
COc1cccc2cccc(S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCC(C)CC3)c21	ZINC000027978729	563053504	/nfs/dbraw/zinc/05/35/04/563053504.db2.gz	PKVJRXANZYDAQO-SFHVURJKSA-N	1	0	475.615	1.807	1	30		JDEFRO
CCCCN(C)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027981395	563053559	/nfs/dbraw/zinc/05/35/59/563053559.db2.gz	LZWVTFYOZOZCFD-LJQANCHMSA-N	1	0	476.647	1.865	1	30		JDEFRO
C#CCn1cc(C(=O)NCCCOC(=O)[C@@H](O)[C@@H]([NH3+])c2ccccc2)c(=O)c2ccc(Cl)nc21	ZINC000028962699	563089136	/nfs/dbraw/zinc/08/91/36/563089136.db2.gz	PSVIIYBEDLQEHQ-FPOVZHCZSA-N	1	0	482.924	1.407	1	30		JDEFRO
CC#CCn1c(N2CCC[C@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc31)c(=O)n2C	ZINC000029045350	563092346	/nfs/dbraw/zinc/09/23/46/563092346.db2.gz	DFWUAFCLJJBUNR-IBGZPJMESA-N	1	0	471.565	1.752	1	30		JDEFRO
N#Cc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	ZINC000034845666	563116844	/nfs/dbraw/zinc/11/68/44/563116844.db2.gz	ZACXSFNHRGSGEK-UHFFFAOYSA-N	1	0	458.522	1.853	1	30		JDEFRO
C=C1C[C@@H](C(=O)NCc2ccc(C(N)=[NH2+])nc2)N(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C1	ZINC000036107666	563122194	/nfs/dbraw/zinc/12/21/94/563122194.db2.gz	YYKJGIBDZMLXAM-UXHICEINSA-N	1	0	470.574	1.152	1	30		JDEFRO
C=C1CCN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])[C@@H]1C(=O)NCc1ccc(C(N)=[NH2+])nc1	ZINC000036107673	563122280	/nfs/dbraw/zinc/12/22/80/563122280.db2.gz	XVOULTOAJAYSLM-CTNGQTDRSA-N	1	0	470.574	1.152	1	30		JDEFRO
CCCCCCCCCC(=O)N[C@H](C[NH2+][C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)c1ccccc1	ZINC000036159224	563122958	/nfs/dbraw/zinc/12/29/58/563122958.db2.gz	GAMMSBFIYZWADF-XKLJTHSZSA-N	1	0	480.646	1.399	1	30		JDEFRO
C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000036436644	563130133	/nfs/dbraw/zinc/13/01/33/563130133.db2.gz	INITXPYKORWYEL-OALUTQOASA-O	1	0	468.596	1.207	1	30		JDEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H](NC(=O)/C=C/C(=O)OC)C1	ZINC000038151874	563132375	/nfs/dbraw/zinc/13/23/75/563132375.db2.gz	KUKPWDFVINYJHN-GLJOZLSGSA-N	1	0	478.545	1.767	1	30		JDEFRO
O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCC1CC[NH2+]CC1)C1CCCC1	ZINC000040709423	563147471	/nfs/dbraw/zinc/14/74/71/563147471.db2.gz	ACORKAWLGZABTM-OAQYLSRUSA-N	1	0	466.623	1.818	1	30		JDEFRO
CCCCCCCCCC(=O)N[C@@H](C[NH2+][C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)c1ccccc1	ZINC000043099962	563167086	/nfs/dbraw/zinc/16/70/86/563167086.db2.gz	GAMMSBFIYZWADF-YKYXATIOSA-N	1	0	480.646	1.399	1	30		JDEFRO
CSCC[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](NC[C@@H]([NH3+])CS)C(C)C)c1ccccc1)C(=O)[O-]	ZINC000045290131	563184818	/nfs/dbraw/zinc/18/48/18/563184818.db2.gz	YWZVHSUFJPTRIR-HCXYKTFWSA-N	1	0	456.678	1.511	1	30		JDEFRO
C[S@@+](CCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048999147	563196740	/nfs/dbraw/zinc/19/67/40/563196740.db2.gz	WWXHBEBCOMIUFT-POASLONHSA-N	1	0	455.564	1.390	1	30		JDEFRO
CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)[NH2+]2)c(Br)c1	ZINC000014947596	563006852	/nfs/dbraw/zinc/00/68/52/563006852.db2.gz	WGJFTYPGQUZPEL-WWGRRREGSA-N	1	0	456.362	1.867	1	30		JDEFRO
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCc3ccccc3C2)C1	ZINC000027524445	563045366	/nfs/dbraw/zinc/04/53/66/563045366.db2.gz	ILXCWDXXFMTHPP-LAUBAEHRSA-N	1	0	498.653	1.576	1	30		JDEFRO
COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)[C@H]([NH3+])CS)CC1	ZINC000027621911	563047232	/nfs/dbraw/zinc/04/72/32/563047232.db2.gz	DRHSBBXCFYHMCC-MSOLQXFVSA-N	1	0	453.630	1.672	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)CCCC3)CC1	ZINC000027885347	563052842	/nfs/dbraw/zinc/05/28/42/563052842.db2.gz	USTGTVDJFSFELE-OAQYLSRUSA-N	1	0	463.648	1.915	1	30		JDEFRO
C[C@@H]1CCCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2cccc3N(C)C)C1	ZINC000027897822	563053099	/nfs/dbraw/zinc/05/30/99/563053099.db2.gz	QCYXNOKXXDQOOH-XLIONFOSSA-N	1	0	488.658	1.865	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)OC[C@H]1CCCO1	ZINC000027899345	563053165	/nfs/dbraw/zinc/05/31/65/563053165.db2.gz	QSHQJIBUAZILRD-VQIMIIECSA-N	1	0	491.614	1.329	1	30		JDEFRO
CCCCNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899262	563053184	/nfs/dbraw/zinc/05/31/84/563053184.db2.gz	DJIACZZJKLGUFN-SFHVURJKSA-N	1	0	462.620	1.523	1	30		JDEFRO
CCCCCNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899202	563053195	/nfs/dbraw/zinc/05/31/95/563053195.db2.gz	SPBHLQSUWOXQTI-IBGZPJMESA-N	1	0	476.647	1.913	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	ZINC000027904080	563053439	/nfs/dbraw/zinc/05/34/39/563053439.db2.gz	IMZVMVDXUSKNIO-GOSISDBHSA-N	1	0	481.619	1.197	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2ccc3ccc(O)cc3c2)CC1	ZINC000027977996	563053511	/nfs/dbraw/zinc/05/35/11/563053511.db2.gz	HRYIBIMMULJEPJ-OAQYLSRUSA-N	1	0	475.615	1.895	1	30		JDEFRO
Cn1cncc1CN1C[C@H](N(CC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815003	563079229	/nfs/dbraw/zinc/07/92/29/563079229.db2.gz	QRCFYJKEZYIYPE-LJQANCHMSA-N	1	0	451.556	1.268	1	30		JDEFRO
Cn1cnc(S(=O)(=O)N(CCC[NH+](C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815226	563079376	/nfs/dbraw/zinc/07/93/76/563079376.db2.gz	QHFYWNZTXBGXBV-OAQYLSRUSA-N	1	0	496.641	1.599	1	30		JDEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1	ZINC000029124970	563094485	/nfs/dbraw/zinc/09/44/85/563094485.db2.gz	QHQPCUFRYGRRMC-GJZGRUSLSA-N	1	0	474.349	1.435	1	30		JDEFRO
[NH3+]CCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1	ZINC000034633568	563114239	/nfs/dbraw/zinc/11/42/39/563114239.db2.gz	RXGKSJAFUYCXPK-HXUWFJFHSA-N	1	0	454.612	1.948	1	30		JDEFRO
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCC[NH+](C)C)CC2)cc1	ZINC000034801895	563115869	/nfs/dbraw/zinc/11/58/69/563115869.db2.gz	KSOLTKWEALJMDR-UHFFFAOYSA-N	1	0	479.599	1.318	1	30		JDEFRO
CC[C@@H](C)[C@@H](C[NH2+][C@H](C(=O)N[C@@H](CCSC)C(=O)[O-])[C@@H](C)CC)NC[C@@H]([NH3+])CS	ZINC000036330320	563125915	/nfs/dbraw/zinc/12/59/15/563125915.db2.gz	ZOJLZORWIBDCLD-HTPGKPQGSA-N	1	0	450.715	1.575	1	30		JDEFRO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H]([NH3+])CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040164288	563137027	/nfs/dbraw/zinc/13/70/27/563137027.db2.gz	HHJTWTPUPVQKNA-FZFKCGBLSA-N	1	0	461.640	1.748	1	30	in-man	JDEFRO
C[N@@H+]1C[C@H](CC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000040430664	563143643	/nfs/dbraw/zinc/14/36/43/563143643.db2.gz	VOGZLMQCZGOADJ-RRPUWOKSSA-N	1	0	471.602	1.180	1	30		JDEFRO
CC[C@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1	ZINC000040514810	563145125	/nfs/dbraw/zinc/14/51/25/563145125.db2.gz	XEDXTEZWILWFIY-WTNASJBWSA-N	1	0	484.732	1.771	1	30		JDEFRO
COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=[NH2+])NO)CC3)c(F)c2)C(=O)O1	ZINC000040763408	563148077	/nfs/dbraw/zinc/14/80/77/563148077.db2.gz	QPHKCMJYOLLLDZ-LBPRGKRZSA-N	1	0	458.491	1.300	1	30		JDEFRO
COC1=C/C(=N/c2c(C)c(O)c3c(c2O)[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)C=CC1=[NH2+]	ZINC000040810493	563148703	/nfs/dbraw/zinc/14/87/03/563148703.db2.gz	HBSDMBICSFLHFZ-YEQGSZLVSA-N	1	0	455.471	1.294	1	30		JDEFRO
CC1(C[NH2+][C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1	ZINC000042890843	563163543	/nfs/dbraw/zinc/16/35/43/563163543.db2.gz	YGNQFXKRHBOPDC-CZYKHXBRSA-N	1	0	453.539	1.589	1	30		JDEFRO
Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CC[NH3+])o2)c1)C(=O)NCC#N	ZINC000043020150	563164869	/nfs/dbraw/zinc/16/48/69/563164869.db2.gz	NOMZQLLANMQZNR-KRWDZBQOSA-N	1	0	478.557	1.250	1	30		JDEFRO
CC[NH+](CC)CCNc1ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc1[N+](=O)[O-]	ZINC000049046182	563199453	/nfs/dbraw/zinc/19/94/53/563199453.db2.gz	BHGNECNZUHZLIY-UHFFFAOYSA-N	1	0	452.512	1.854	1	30		JDEFRO
COC1=C/C(=N/c2c(C)c(O)c3c(c2O)[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)C=CC1=[NH2+]	ZINC000058500345	563206709	/nfs/dbraw/zinc/20/67/09/563206709.db2.gz	HBSDMBICSFLHFZ-ZACMPTMKSA-N	1	0	455.471	1.294	1	30		JDEFRO
CNC1=[NH+]CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@@](O)(COC)C(C(=O)[O-])=C3C[C@@H]2[C@@]42CN1C=C[C@@H]2C[NH2+]C	ZINC000103524675	291457468	/nfs/dbraw/zinc/45/74/68/291457468.db2.gz	SSJOPHRMFZDAOM-KINVAIISSA-N	1	0	468.598	1.055	1	30	biogenic,in-vitro	JDEFRO
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594134	560064563	/nfs/dbraw/zinc/06/45/63/560064563.db2.gz	ZBVXYAXFHPMJFE-SEPYTNNBSA-N	1	0	459.499	1.643	1	30	biogenic,in-vitro	JDEFRO
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594131	560064612	/nfs/dbraw/zinc/06/46/12/560064612.db2.gz	ZBVXYAXFHPMJFE-QZMQVMSPSA-N	1	0	459.499	1.643	1	30	biogenic,in-vitro	JDEFRO
C[NH+]1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1	ZINC000013488785	562968424	/nfs/dbraw/zinc/96/84/24/562968424.db2.gz	WTLCAILOHVCKNV-LWSSLDFYSA-N	1	0	467.566	1.789	1	30		JDEFRO
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCC[NH+](C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756845	562988695	/nfs/dbraw/zinc/98/86/95/562988695.db2.gz	GCRDVRAWSOROCY-OCJTYSPUSA-N	1	0	482.618	1.245	1	30		JDEFRO
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)c(C)c1	ZINC000013804356	562994858	/nfs/dbraw/zinc/99/48/58/562994858.db2.gz	DISBUQNMFWJHSK-UHFFFAOYSA-O	1	0	460.317	1.790	1	30		JDEFRO
C[NH+](C)CCNC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(NC(=N)N)c3c2)CCCC1	ZINC000014960851	563008333	/nfs/dbraw/zinc/00/83/33/563008333.db2.gz	LDQBNBQEPZPATR-UHFFFAOYSA-N	1	0	482.010	1.062	1	30		JDEFRO
CC[C@@H](C)[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCNC(N)=[NH2+])C1=O	ZINC000026287818	563025591	/nfs/dbraw/zinc/02/55/91/563025591.db2.gz	LILZPTSNASXJOE-DUXKGJEZSA-N	1	0	482.629	1.882	1	30		JDEFRO
COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@@H](NC(N)=[NH2+])C(C)(C)C	ZINC000026837647	563036608	/nfs/dbraw/zinc/03/66/08/563036608.db2.gz	JWVTXNFJOZMBPJ-JTHBVZDNSA-N	1	0	491.592	1.091	1	30		JDEFRO
CC[C@H](C)[C@@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@H]([NH3+])CS	ZINC000027845801	563051781	/nfs/dbraw/zinc/05/17/81/563051781.db2.gz	HTQHKXXZLMCPEX-RKFFNLMFSA-N	1	0	484.732	1.771	1	30		JDEFRO
CC[C@@H](C)[C@H](NC[C@H]([NH3+])CS)C(=O)N[C@H](C[NH2+][C@@H](CCSC)C(=O)[O-])Cc1ccccc1	ZINC000027864579	563052323	/nfs/dbraw/zinc/05/23/23/563052323.db2.gz	XEDXTEZWILWFIY-GVVDHYSOSA-N	1	0	484.732	1.771	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1	ZINC000027897584	563053091	/nfs/dbraw/zinc/05/30/91/563053091.db2.gz	DHEVSYOLJZUSFD-NRFANRHFSA-N	1	0	496.637	1.923	1	30		JDEFRO
CCC1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2CCCC3)CC1	ZINC000027899747	563053273	/nfs/dbraw/zinc/05/32/73/563053273.db2.gz	WERBKDSXONCOAC-HXUWFJFHSA-N	1	0	463.648	1.915	1	30		JDEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCCCC1	ZINC000027978469	563053491	/nfs/dbraw/zinc/05/34/91/563053491.db2.gz	WMTAGTJIKZZYPR-LJQANCHMSA-N	1	0	474.631	1.619	1	30		JDEFRO
CC[C@@H](C)OC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027978252	563053513	/nfs/dbraw/zinc/05/35/13/563053513.db2.gz	OFANYLLGCRVLFI-CRAIPNDOSA-N	1	0	463.604	1.948	1	30		JDEFRO
CCN(CC)C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027981853	563053567	/nfs/dbraw/zinc/05/35/67/563053567.db2.gz	FXPMQICLDBDYRJ-GOSISDBHSA-N	1	0	462.620	1.475	1	30		JDEFRO
C[NH+](C)CCNC(=S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028525457	563067533	/nfs/dbraw/zinc/06/75/33/563067533.db2.gz	MGHFWYNPSZHBGJ-UHFFFAOYSA-N	1	0	485.657	1.114	1	30		JDEFRO
Cn1cncc1CN1C[C@@H](N(CCC[NH3+])S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815005	563079274	/nfs/dbraw/zinc/07/92/74/563079274.db2.gz	MLTCCMDBZLSXTC-FQEVSTJZSA-N	1	0	465.583	1.658	1	30		JDEFRO
CNC(=[NH2+])NCCC[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CCCCC1	ZINC000029570771	563107751	/nfs/dbraw/zinc/10/77/51/563107751.db2.gz	NISSHAOYURYJAF-HXUWFJFHSA-N	1	0	488.658	1.880	1	30		JDEFRO
NC(=[NH2+])NCCCCCNC(=O)C1=NOC2(C=C(Br)C(=O)C(Br)=C2)C1	ZINC000043063709	563165886	/nfs/dbraw/zinc/16/58/86/563165886.db2.gz	OTXDUXAJSDNSCU-UHFFFAOYSA-N	1	0	477.157	1.411	1	30		JDEFRO
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H]([NH3+])CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000040164289	574414522	/nfs/dbraw/zinc/41/45/22/574414522.db2.gz	HHJTWTPUPVQKNA-KKLZDFKDSA-N	1	0	461.640	1.748	1	30	endogenous,in-man	JDEFRO