smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(Cn2c[nH+]cc2CN2CCN(C(=O)OCc3ccc4c(c3)OCO4)CC2)cc1	ZINC000013444543	562963996	/nfs/dbraw/zinc/96/39/96/562963996.db2.gz	MQBSRXJKDKCOAM-UHFFFAOYSA-N	1	2	459.506	2.986	1	30		JFEFLO
Cn1c[nH+]cc1[C@@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C	ZINC000014955680	563007365	/nfs/dbraw/zinc/00/73/65/563007365.db2.gz	JSIKSPRXXVOKDE-HHHXNRCGSA-N	1	2	479.496	2.947	1	30		JFEFLO
Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(C(=O)NC(C)C)c4)[C@@H](C)C3)c12	ZINC000045321898	563188327	/nfs/dbraw/zinc/18/83/27/563188327.db2.gz	SHQFPLWVQBAKMP-KRWDZBQOSA-N	1	2	459.558	2.673	1	30		JFEFLO
Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000013644643	562980581	/nfs/dbraw/zinc/98/05/81/562980581.db2.gz	GQLZRVHYGCXHSR-QHCPKHFHSA-N	1	2	499.600	2.904	1	30	in-vivo	JFEFLO
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3[nH+]c4ccccc4n3C)CC2)cc1	ZINC000028816890	563079589	/nfs/dbraw/zinc/07/95/89/563079589.db2.gz	GFRCZBUEHADXTC-UHFFFAOYSA-N	1	2	496.589	2.541	1	30		JFEFLO
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1Cc1cccc(C(N)[NH3+])c1)C3	ZINC000085594123	560064558	/nfs/dbraw/zinc/06/45/58/560064558.db2.gz	OWVSZJWTHVFBSU-GNMOFYLKSA-N	1	2	494.544	2.749	1	30	biogenic,in-vitro	JFEFLO
CC[C@H](C)[C@@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])[NH2+]CCCS	ZINC000022936605	563019015	/nfs/dbraw/zinc/01/90/15/563019015.db2.gz	OKDGSNFZCCWNIF-ZIBCJSCZSA-N	1	2	469.717	2.834	1	30		JFEFLO
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]c[nH]3)C2)c1	ZINC000028815980	563079497	/nfs/dbraw/zinc/07/94/97/563079497.db2.gz	ANBCZUCKELPPCI-QHCPKHFHSA-N	1	2	487.589	2.837	1	30		JFEFLO
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH]c[nH+]3)C2)c1	ZINC000028815980	563079498	/nfs/dbraw/zinc/07/94/98/563079498.db2.gz	ANBCZUCKELPPCI-QHCPKHFHSA-N	1	2	487.589	2.837	1	30		JFEFLO
C#Cc1c(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)[nH+]cn1CC	ZINC000029040929	563091482	/nfs/dbraw/zinc/09/14/82/563091482.db2.gz	NUTQCENVKDJPDR-UHFFFAOYSA-N	1	2	471.565	2.916	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[N@@H+](C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000058648969	563208558	/nfs/dbraw/zinc/20/85/58/563208558.db2.gz	UJCQVXJYOKSWGB-FDDCHVKYSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[N@H+](C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000058648969	563208559	/nfs/dbraw/zinc/20/85/59/563208559.db2.gz	UJCQVXJYOKSWGB-FDDCHVKYSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc(C(N)[NH3+])c1)C3	ZINC000085594126	560064601	/nfs/dbraw/zinc/06/46/01/560064601.db2.gz	OWVSZJWTHVFBSU-LGVUCKNBSA-N	1	2	494.544	2.749	1	30	biogenic,in-vitro	JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@H+](C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000003818002	562929080	/nfs/dbraw/zinc/92/90/80/562929080.db2.gz	ZLXSMXRIMOZSHG-XXBNENTESA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@@H+](C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000003818002	562929082	/nfs/dbraw/zinc/92/90/82/562929082.db2.gz	ZLXSMXRIMOZSHG-XXBNENTESA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[N@H+](C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000006013425	562936392	/nfs/dbraw/zinc/93/63/92/562936392.db2.gz	ZLXSMXRIMOZSHG-WMZHIEFXSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[N@@H+](C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000006013425	562936393	/nfs/dbraw/zinc/93/63/93/562936393.db2.gz	ZLXSMXRIMOZSHG-WMZHIEFXSA-N	1	2	483.590	2.969	1	30		JFEFLO
COC(=O)c1ccc2cc1CN1CCN(Cc3c[nH+]cn3Cc3ccc(C#N)c(c3)O2)CC1=O	ZINC000013589255	562977924	/nfs/dbraw/zinc/97/79/24/562977924.db2.gz	SFKOTJCSIYBZQW-UHFFFAOYSA-N	1	2	457.490	2.540	1	30		JFEFLO
CN(C)S(=O)(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1	ZINC000028815819	563079314	/nfs/dbraw/zinc/07/93/14/563079314.db2.gz	PAQDMKCGSFNNPL-NRFANRHFSA-N	1	2	482.585	2.671	1	30		JFEFLO
CCOc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3c[nH+]ccc3N)cc2)ccc1C(=O)[N-]S(C)(=O)=O	ZINC000042890388	563163509	/nfs/dbraw/zinc/16/35/09/563163509.db2.gz	MNNKHSCZTWBKSS-QHCPKHFHSA-N	1	2	498.605	2.859	1	30		JFEFLO
C[C@H](S)C(=O)NCC(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000027990114	563053896	/nfs/dbraw/zinc/05/38/96/563053896.db2.gz	JMSJKAZJFPCPAD-OYHNWAKOSA-N	1	2	459.015	2.502	1	30		JFEFLO
C[C@H](S)C(=O)NCC(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000027990125	563053898	/nfs/dbraw/zinc/05/38/98/563053898.db2.gz	JMSJKAZJFPCPAD-NYHFZMIOSA-N	1	2	459.015	2.502	1	30		JFEFLO
C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1	ZINC000028358507	563061649	/nfs/dbraw/zinc/06/16/49/563061649.db2.gz	PZCCBYWNHZAHAG-NRFANRHFSA-N	1	2	462.579	2.885	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@H](C(=O)NO)CC[N@H+]3C)cc2)c2ccccc2n1	ZINC000028372144	563062410	/nfs/dbraw/zinc/06/24/10/563062410.db2.gz	QPQUYVHWOXJEPM-GGAORHGYSA-N	1	2	469.563	2.722	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@H](C(=O)NO)CC[N@@H+]3C)cc2)c2ccccc2n1	ZINC000028372144	563062412	/nfs/dbraw/zinc/06/24/12/563062412.db2.gz	QPQUYVHWOXJEPM-GGAORHGYSA-N	1	2	469.563	2.722	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@@H+](C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000038382722	563134129	/nfs/dbraw/zinc/13/41/29/563134129.db2.gz	UJCQVXJYOKSWGB-WZONZLPQSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@H+](C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000038382722	563134130	/nfs/dbraw/zinc/13/41/30/563134130.db2.gz	UJCQVXJYOKSWGB-WZONZLPQSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[N@H+](C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000003818003	562929033	/nfs/dbraw/zinc/92/90/33/562929033.db2.gz	ZLXSMXRIMOZSHG-CVDCTZTESA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3C[N@@H+](C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000003818003	562929034	/nfs/dbraw/zinc/92/90/34/562929034.db2.gz	ZLXSMXRIMOZSHG-CVDCTZTESA-N	1	2	483.590	2.969	1	30		JFEFLO
CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3cc[nH+]c4ccccc43)cc2)[C@@H](C(=O)NO)C1	ZINC000013587715	562977236	/nfs/dbraw/zinc/97/72/36/562977236.db2.gz	DTKRCIBCJDXQMT-FPOVZHCZSA-N	1	2	462.506	2.742	1	30		JFEFLO
C[C@@H](S)C(=O)NCC(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000027990109	563053907	/nfs/dbraw/zinc/05/39/07/563053907.db2.gz	JMSJKAZJFPCPAD-IVZQSRNASA-N	1	2	459.015	2.502	1	30		JFEFLO
C=CCNC(=O)[C@]1(N(CCC[NH+]2CCOCC2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	ZINC000028953471	563087952	/nfs/dbraw/zinc/08/79/52/563087952.db2.gz	IZJWVGLPJXUCQE-NDEPHWFRSA-N	1	2	492.620	2.789	1	30		JFEFLO
Nc1[nH+]ccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO	ZINC000040979946	563162471	/nfs/dbraw/zinc/16/24/71/563162471.db2.gz	HGHDKUIVPHCCKQ-UHFFFAOYSA-N	1	2	452.417	2.969	1	30		JFEFLO
C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCCNc3cccc[nH+]3)cc(O)c2C(=O)O[C@H]1C	ZINC000049071588	563201376	/nfs/dbraw/zinc/20/13/76/563201376.db2.gz	OUTAOFSQGMSHNJ-SEJQHQNESA-N	1	2	482.533	2.724	1	30		JFEFLO
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCC[NH+]1CCN(CCO)CC1	ZINC000049073374	563201554	/nfs/dbraw/zinc/20/15/54/563201554.db2.gz	XZLMDULFAHJEDT-MXAYSNPKSA-N	1	2	493.560	2.677	1	30		JFEFLO
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CC[NH+](CCO)CC1	ZINC000049073374	563201555	/nfs/dbraw/zinc/20/15/55/563201555.db2.gz	XZLMDULFAHJEDT-MXAYSNPKSA-N	1	2	493.560	2.677	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@@H+](C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028355762	563061448	/nfs/dbraw/zinc/06/14/48/563061448.db2.gz	UJCQVXJYOKSWGB-JPYJTQIMSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CC[N@H+](C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028355762	563061450	/nfs/dbraw/zinc/06/14/50/563061450.db2.gz	UJCQVXJYOKSWGB-JPYJTQIMSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@@H](C(=O)NO)CC[N@H+]3C)cc2)c2ccccc2n1	ZINC000028372150	563062396	/nfs/dbraw/zinc/06/23/96/563062396.db2.gz	QPQUYVHWOXJEPM-GMAHTHKFSA-N	1	2	469.563	2.722	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@@H](C(=O)NO)CC[N@@H+]3C)cc2)c2ccccc2n1	ZINC000028372150	563062398	/nfs/dbraw/zinc/06/23/98/563062398.db2.gz	QPQUYVHWOXJEPM-GMAHTHKFSA-N	1	2	469.563	2.722	1	30		JFEFLO
Cn1c[nH+]cc1CN1C[C@@H](N(Cc2ccccc2F)S(C)(=O)=O)Cc2cc(C#N)ccc21	ZINC000028815802	563079383	/nfs/dbraw/zinc/07/93/83/563079383.db2.gz	MPHYTMXCURGTIT-FQEVSTJZSA-N	1	2	453.543	2.824	1	30		JFEFLO
Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1	ZINC000014952243	563007206	/nfs/dbraw/zinc/00/72/06/563007206.db2.gz	IDHGAQOVWWBGFK-UHFFFAOYSA-N	1	2	489.605	2.923	1	30	in-vitro	JFEFLO
C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cccnc1	ZINC000028355326	563061325	/nfs/dbraw/zinc/06/13/25/563061325.db2.gz	NIACYCIOHPNBOW-OAQYLSRUSA-N	1	2	462.579	2.885	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[N@@H+](C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028355753	563061469	/nfs/dbraw/zinc/06/14/69/563061469.db2.gz	UJCQVXJYOKSWGB-MBSDFSHPSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CC[N@H+](C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028355753	563061470	/nfs/dbraw/zinc/06/14/70/563061470.db2.gz	UJCQVXJYOKSWGB-MBSDFSHPSA-N	1	2	483.590	2.969	1	30		JFEFLO
C#C[N@H+]1CC[C@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	ZINC000028377984	563062832	/nfs/dbraw/zinc/06/28/32/563062832.db2.gz	VACPECYZKUSTIV-RDPSFJRHSA-N	1	2	493.585	2.930	1	30		JFEFLO
C#C[N@@H+]1CC[C@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	ZINC000028377984	563062833	/nfs/dbraw/zinc/06/28/33/563062833.db2.gz	VACPECYZKUSTIV-RDPSFJRHSA-N	1	2	493.585	2.930	1	30		JFEFLO
COc1ccc(CCNC(=O)/C(Cc2ccc(OCCC[NH3+])c(Br)c2)=N\O)cc1	ZINC000028570008	563070593	/nfs/dbraw/zinc/07/05/93/563070593.db2.gz	CBKSDXHHBFFYND-PLRJNAJWSA-N	1	2	464.360	2.917	1	30		JFEFLO
Cn1c[nH+]cc1CN1C[C@H](N(Cc2cccnc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815053	563079216	/nfs/dbraw/zinc/07/92/16/563079216.db2.gz	LZTNOABSCLWKFL-HSZRJFAPSA-N	1	2	499.600	2.904	1	30		JFEFLO
CN(C)S(=O)(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1	ZINC000028815821	563079445	/nfs/dbraw/zinc/07/94/45/563079445.db2.gz	PAQDMKCGSFNNPL-OAQYLSRUSA-N	1	2	482.585	2.671	1	30		JFEFLO
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]c[nH]3)C2)c1	ZINC000028815982	563079475	/nfs/dbraw/zinc/07/94/75/563079475.db2.gz	ANBCZUCKELPPCI-HSZRJFAPSA-N	1	2	487.589	2.837	1	30		JFEFLO
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH]c[nH+]3)C2)c1	ZINC000028815982	563079476	/nfs/dbraw/zinc/07/94/76/563079476.db2.gz	ANBCZUCKELPPCI-HSZRJFAPSA-N	1	2	487.589	2.837	1	30		JFEFLO
Cc1[nH+]c2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1	ZINC000029038015	563090611	/nfs/dbraw/zinc/09/06/11/563090611.db2.gz	WMWPLQAXVKBJIC-PZJWPPBQSA-N	1	2	493.564	2.864	1	30		JFEFLO
Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000013644646	562980565	/nfs/dbraw/zinc/98/05/65/562980565.db2.gz	GQLZRVHYGCXHSR-HSZRJFAPSA-N	1	2	499.600	2.904	1	30	in-vivo	JFEFLO
C[NH+]1CCN(c2cc(O[C@@H]3CCOC3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1	ZINC000014956187	563007679	/nfs/dbraw/zinc/00/76/79/563007679.db2.gz	WGZPKNGTPHFTLZ-OAHLLOKOSA-N	1	2	457.922	2.565	1	30		JFEFLO
CC(=O)OCC(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1	ZINC000028815949	563079441	/nfs/dbraw/zinc/07/94/41/563079441.db2.gz	PKZOAUPLJYVZRF-QFIPXVFZSA-N	1	2	475.524	2.954	1	30		JFEFLO
C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cccnc1	ZINC000028355318	563061340	/nfs/dbraw/zinc/06/13/40/563061340.db2.gz	NIACYCIOHPNBOW-NRFANRHFSA-N	1	2	462.579	2.885	1	30		JFEFLO
C=CCNC(=O)[C@@]1(N(CCC[NH+]2CCOCC2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	ZINC000028953473	563087921	/nfs/dbraw/zinc/08/79/21/563087921.db2.gz	IZJWVGLPJXUCQE-MUUNZHRXSA-N	1	2	492.620	2.789	1	30		JFEFLO
O=C(Nc1ccc(Cl)cc1)N1CCC[C@](CC=C(O)NC2=[NH+]NNN2)(c2ccccc2)C1	ZINC000049089802	563202027	/nfs/dbraw/zinc/20/20/27/563202027.db2.gz	PKPQLLBQJIRCMS-JOCHJYFZSA-N	1	2	455.950	2.686	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@H+](C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000000595455	562918315	/nfs/dbraw/zinc/91/83/15/562918315.db2.gz	ZLXSMXRIMOZSHG-AUSIDOKSSA-N	1	2	483.590	2.969	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3C[N@@H+](C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000000595455	562918316	/nfs/dbraw/zinc/91/83/16/562918316.db2.gz	ZLXSMXRIMOZSHG-AUSIDOKSSA-N	1	2	483.590	2.969	1	30		JFEFLO
N#Cc1ccccc1S(=O)(=O)N[C@H]1CC[N@@H+](CCCOc2ccc(C(=O)C3CC3)cc2)C1	ZINC000013859889	563001755	/nfs/dbraw/zinc/00/17/55/563001755.db2.gz	QFTNRJFCJNHEPW-NRFANRHFSA-N	1	2	453.564	2.973	1	30		JFEFLO
N#Cc1ccccc1S(=O)(=O)N[C@H]1CC[N@H+](CCCOc2ccc(C(=O)C3CC3)cc2)C1	ZINC000013859889	563001757	/nfs/dbraw/zinc/00/17/57/563001757.db2.gz	QFTNRJFCJNHEPW-NRFANRHFSA-N	1	2	453.564	2.973	1	30		JFEFLO
Cn1c[nH+]cc1[C@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C	ZINC000014955684	563007435	/nfs/dbraw/zinc/00/74/35/563007435.db2.gz	JSIKSPRXXVOKDE-MHZLTWQESA-N	1	2	479.496	2.947	1	30		JFEFLO
CC(=O)OCC(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1	ZINC000028815951	563079492	/nfs/dbraw/zinc/07/94/92/563079492.db2.gz	PKZOAUPLJYVZRF-JOCHJYFZSA-N	1	2	475.524	2.954	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@H](C(=O)NO)CC[N@H+]3C)cc2)c2ccccc2n1	ZINC000036151527	563122833	/nfs/dbraw/zinc/12/28/33/563122833.db2.gz	QPQUYVHWOXJEPM-FYYLOGMGSA-N	1	2	469.563	2.722	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@H](C(=O)NO)CC[N@@H+]3C)cc2)c2ccccc2n1	ZINC000036151527	563122834	/nfs/dbraw/zinc/12/28/34/563122834.db2.gz	QPQUYVHWOXJEPM-FYYLOGMGSA-N	1	2	469.563	2.722	1	30		JFEFLO
CS(=O)(=O)c1ccccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1	ZINC000013444529	562963955	/nfs/dbraw/zinc/96/39/55/562963955.db2.gz	PMCYJSRQOFQRLF-UHFFFAOYSA-N	1	2	493.589	2.661	1	30		JFEFLO
Cn1c[nH+]cc1CN1C[C@@H](N(Cc2cccnc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	ZINC000028815051	563079245	/nfs/dbraw/zinc/07/92/45/563079245.db2.gz	LZTNOABSCLWKFL-QHCPKHFHSA-N	1	2	499.600	2.904	1	30		JFEFLO
N#Cc1ccc(Cn2c[nH+]cc2CN2CCN(C(=O)OCc3cccc4c3OCO4)CC2)cc1	ZINC000013444537	562964008	/nfs/dbraw/zinc/96/40/08/562964008.db2.gz	VKLQBYODSYOXOK-UHFFFAOYSA-N	1	2	459.506	2.986	1	30		JFEFLO
CC[C@@H](C)[C@@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])[NH2+]CCCS	ZINC000022936601	563019012	/nfs/dbraw/zinc/01/90/12/563019012.db2.gz	OKDGSNFZCCWNIF-BVOGOJNSSA-N	1	2	469.717	2.834	1	30		JFEFLO
CN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1	ZINC000013813428	562995986	/nfs/dbraw/zinc/99/59/86/562995986.db2.gz	IJUOKQKEBKCTSC-JOCHJYFZSA-N	1	2	450.568	2.521	1	30		JFEFLO
CN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1	ZINC000013813428	562995988	/nfs/dbraw/zinc/99/59/88/562995988.db2.gz	IJUOKQKEBKCTSC-JOCHJYFZSA-N	1	2	450.568	2.521	1	30		JFEFLO
N#Cc1ccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1	ZINC000013859881	563001714	/nfs/dbraw/zinc/00/17/14/563001714.db2.gz	LZZBODFOSOSLCF-NRFANRHFSA-N	1	2	453.564	2.973	1	30		JFEFLO
N#Cc1ccc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1	ZINC000013859881	563001716	/nfs/dbraw/zinc/00/17/16/563001716.db2.gz	LZZBODFOSOSLCF-NRFANRHFSA-N	1	2	453.564	2.973	1	30		JFEFLO
C[NH+]1CCN(c2cc(O[C@H]3CCOC3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1	ZINC000014956191	563007595	/nfs/dbraw/zinc/00/75/95/563007595.db2.gz	WGZPKNGTPHFTLZ-HNNXBMFYSA-N	1	2	457.922	2.565	1	30		JFEFLO
C[C@@H](S)C(=O)NCC(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	ZINC000027990121	563053927	/nfs/dbraw/zinc/05/39/27/563053927.db2.gz	JMSJKAZJFPCPAD-QRQCRPRQSA-N	1	2	459.015	2.502	1	30		JFEFLO
C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1	ZINC000028358515	563061635	/nfs/dbraw/zinc/06/16/35/563061635.db2.gz	PZCCBYWNHZAHAG-OAQYLSRUSA-N	1	2	462.579	2.885	1	30		JFEFLO
C#C[N@H+]1CC[C@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	ZINC000028377993	563062827	/nfs/dbraw/zinc/06/28/27/563062827.db2.gz	VACPECYZKUSTIV-YKSBVNFPSA-N	1	2	493.585	2.930	1	30		JFEFLO
C#C[N@@H+]1CC[C@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	ZINC000028377993	563062828	/nfs/dbraw/zinc/06/28/28/563062828.db2.gz	VACPECYZKUSTIV-YKSBVNFPSA-N	1	2	493.585	2.930	1	30		JFEFLO
Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1	ZINC000040380345	563137594	/nfs/dbraw/zinc/13/75/94/563137594.db2.gz	PRLPUFDEFXKPJO-UHFFFAOYSA-N	1	2	495.634	2.984	1	30		JFEFLO
COc1ccc(Cn2cc(Cc3ccc(OC)c(OC)c3)[nH+]c2NC2=NC(=O)N(C)C2=O)cc1	ZINC000040411420	563140771	/nfs/dbraw/zinc/14/07/71/563140771.db2.gz	IAZXKPUWJIHMFV-UHFFFAOYSA-N	1	2	463.494	2.760	1	30		JFEFLO
O=C(Nc1ccc(Cl)cc1)N1CCC[C@@](CC=C(O)NC2=[NH+]NNN2)(c2ccccc2)C1	ZINC000049089801	563202025	/nfs/dbraw/zinc/20/20/25/563202025.db2.gz	PKPQLLBQJIRCMS-QFIPXVFZSA-N	1	2	455.950	2.686	1	30		JFEFLO
N#Cc1cccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1	ZINC000013859890	563001863	/nfs/dbraw/zinc/00/18/63/563001863.db2.gz	ICDXLEXUWOLRPG-NRFANRHFSA-N	1	2	453.564	2.973	1	30		JFEFLO
N#Cc1cccc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1	ZINC000013859890	563001864	/nfs/dbraw/zinc/00/18/64/563001864.db2.gz	ICDXLEXUWOLRPG-NRFANRHFSA-N	1	2	453.564	2.973	1	30		JFEFLO
O=C(NO)[C@H]1C/C(=N/Oc2ccccc2)CN1S(=O)(=O)c1ccc(Oc2cc[nH+]cc2)cc1	ZINC000027625914	563047439	/nfs/dbraw/zinc/04/74/39/563047439.db2.gz	GPLRECXXBJTJRJ-FFAHCDIZSA-N	1	2	468.491	2.577	1	30		JFEFLO
Cn1c[nH+]cc1CN1C[C@H](N(Cc2ccccc2F)S(C)(=O)=O)Cc2cc(C#N)ccc21	ZINC000028815804	563079352	/nfs/dbraw/zinc/07/93/52/563079352.db2.gz	MPHYTMXCURGTIT-HXUWFJFHSA-N	1	2	453.543	2.824	1	30		JFEFLO
C#CC[N@H+]1C[C@@H](NC(=O)c2ccc(Cn3c4ccccc4nc3C(C)(C)C)cc2)[C@@H](C(=O)NO)C1	ZINC000029038043	563090645	/nfs/dbraw/zinc/09/06/45/563090645.db2.gz	UVQRQVBDZDEEBU-RBBKRZOGSA-N	1	2	473.577	2.551	1	30		JFEFLO
C#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(Cn3c4ccccc4nc3C(C)(C)C)cc2)[C@@H](C(=O)NO)C1	ZINC000029038043	563090647	/nfs/dbraw/zinc/09/06/47/563090647.db2.gz	UVQRQVBDZDEEBU-RBBKRZOGSA-N	1	2	473.577	2.551	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@@H](C(=O)NO)CC[N@H+]3C)cc2)c2ccccc2n1	ZINC000036151532	563122858	/nfs/dbraw/zinc/12/28/58/563122858.db2.gz	QPQUYVHWOXJEPM-JTHBVZDNSA-N	1	2	469.563	2.722	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@@H](C(=O)NO)CC[N@@H+]3C)cc2)c2ccccc2n1	ZINC000036151532	563122859	/nfs/dbraw/zinc/12/28/59/563122859.db2.gz	QPQUYVHWOXJEPM-JTHBVZDNSA-N	1	2	469.563	2.722	1	30		JFEFLO
Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CC[NH+](C)CC3)cc2)c2ccccc2n1	ZINC000040956270	563160830	/nfs/dbraw/zinc/16/08/30/563160830.db2.gz	BWCDPDUCUGVEMN-UHFFFAOYSA-N	1	2	469.563	2.866	1	30		JFEFLO