smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H]1COc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)NC[C@@H]([NH3+])C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N1	ZINC000027091258	561837341	/nfs/dbraw/zinc/83/73/41/561837341.db2.gz	XWRBSZVIEWPKKN-SHSRKSKBSA-N	2	1	679.782	1.390	1	30		KDEFMP
COc1ccc([C@@H](O)C[N@@H+](C)Cc2ccccc2)cc1CC[S@@+](C)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028260432	561912052	/nfs/dbraw/zinc/91/20/52/561912052.db2.gz	RQCIHAVPEVJXRN-PBEAWCBISA-N	2	1	611.745	1.624	1	30		KDEFMP
COc1ccc([C@H](O)C[N@@H+](C)Cc2ccccc2)cc1CC[S@@+](C)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028260441	561912029	/nfs/dbraw/zinc/91/20/29/561912029.db2.gz	RQCIHAVPEVJXRN-VPNKWXGCSA-N	2	1	611.745	1.624	1	30		KDEFMP
CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1	ZINC000028572565	561940161	/nfs/dbraw/zinc/94/01/61/561940161.db2.gz	MCHDZFRIUNRJGL-GZXHTMMISA-N	2	1	690.849	1.594	1	30	in-vivo	KDEFMP
COC[C@H]1OC(=O)C(C[N@@H+](C)CCCN2CC[NH+](C)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134137	562003953	/nfs/dbraw/zinc/00/39/53/562003953.db2.gz	AARBAVYWWQCGFS-BXQOSRMJSA-N	2	1	601.741	1.822	1	30		KDEFMP
COC[C@H]1OC(=O)C(C[N@H+](C)CCCN2CC[NH+](C)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134137	562003952	/nfs/dbraw/zinc/00/39/52/562003952.db2.gz	AARBAVYWWQCGFS-BXQOSRMJSA-N	2	1	601.741	1.822	1	30		KDEFMP
NC(=[NH2+])NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O	ZINC000036285312	562053923	/nfs/dbraw/zinc/05/39/23/562053923.db2.gz	MNJTTYMJKZNPFK-WXIAYYLYSA-N	2	1	587.725	1.310	1	30		KDEFMP
NC(=[NH2+])NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O	ZINC000036285337	562054078	/nfs/dbraw/zinc/05/40/78/562054078.db2.gz	MNJTTYMJKZNPFK-ZZXHUEHTSA-N	2	1	587.725	1.310	1	30		KDEFMP
NC(=[NH2+])NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(N)=O	ZINC000036285354	562054072	/nfs/dbraw/zinc/05/40/72/562054072.db2.gz	MNJTTYMJKZNPFK-LAJGZZDBSA-N	2	1	587.725	1.310	1	30		KDEFMP
C[NH+](C)CCOc1cc2nc(N3CCN(C4=CC(=O)[C@H]5C=CCC=C5C4=O)CC3)nc(N)c2cc1OCC[NH+](C)C	ZINC000043077165	562645723	/nfs/dbraw/zinc/64/57/23/562645723.db2.gz	KUWINLNPZYKQDK-LEWJYISDSA-N	2	1	561.687	1.609	1	30		KDEFMP
CCCC[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C=O)Cc1ccc(C#N)cc1	ZINC000049832983	562687349	/nfs/dbraw/zinc/68/73/49/562687349.db2.gz	WKRJADXXWMVTJZ-ORYMTKCHSA-N	2	1	661.852	1.495	1	30		KDEFMP
C[C@H]1[C@H](O)CC[C@H]2C[C@@H]([C@H](O)C[C@H]3C#CC[C@@H]4C[C@](C)(CC[NH2+]4)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C3)CC[N@@H+]12	ZINC000085487981	560075935	/nfs/dbraw/zinc/07/59/35/560075935.db2.gz	MFYKKWJEPXTZRR-VOUCMXLCSA-N	2	1	563.780	1.469	1	30	biogenic,in-vitro	KDEFMP
C[C@H](O)C[NH2+][C@H](CC[C@H]1C#CC[C@@H]2C[C@](C)(CCN2)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C1)C[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1	ZINC000085487989	560075991	/nfs/dbraw/zinc/07/59/91/560075991.db2.gz	YYSCVGDPRPUSGT-RQQDGFOVSA-N	2	1	594.838	1.105	1	30	biogenic,in-vitro	KDEFMP
C[C@H](O)C[NH2+][C@H](CC[C@H]1C#CC[C@@H]2C[C@@](C)(CCN2)[NH2+]C[C@](O)(CC(=O)[O-])CCCC1)C[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1	ZINC000085488038	560075816	/nfs/dbraw/zinc/07/58/16/560075816.db2.gz	LKYQDFZQJBQCHN-IIFZOBAISA-N	2	1	564.812	1.887	1	30	biogenic,in-vitro	KDEFMP
C[NH2+]C[C@H](CC[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1)C[C@@H]1C#CC[C@@H]2C[C@@](C)(CCN2)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C1	ZINC000085488047	291707480	/nfs/dbraw/zinc/70/74/80/291707480.db2.gz	ITUSJZWJFWOPPP-KLRGEGAUSA-N	2	1	564.812	1.602	1	30	biogenic,in-vitro	KDEFMP
NC(=[NH2+])NCc1c(CCc2ccccc2)c2c(c(O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OCCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O	ZINC000085593125	291726279	/nfs/dbraw/zinc/72/62/79/291726279.db2.gz	YJCLOILEVUHIAK-ZTWCHIQCSA-N	2	1	697.745	1.149	1	30	biogenic,in-vitro	KDEFMP
CNC(=[NH2+])NC[C@@]1([C@H](C)O)C#C[C@H]2C[C@@H]3C#CCC[NH2+]C[C@]4(C[C@H](CC[NH2+]4)Oc4cc(c(CO)cc4O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1)C3	ZINC000085627792	565160772	/nfs/dbraw/zinc/16/07/72/565160772.db2.gz	DYHHVJDMDBVSEQ-GNRLRNQWSA-N	3	1	693.886	1.527	1	30	biogenic,in-vitro	KDEFMP
CNC(=[NH2+])NC[C@@]1([C@H](C)O)C#C[C@H]2C[C@@H]3C#CCCNC[C@]4(C[C@H](CC[NH2+]4)Oc4cc(c(CO)cc4O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1)C3	ZINC000085627792	565160771	/nfs/dbraw/zinc/16/07/71/565160771.db2.gz	DYHHVJDMDBVSEQ-GNRLRNQWSA-N	2	1	693.886	1.527	1	30	biogenic,in-vitro	KDEFMP
CNC(=[NH2+])NC[C@@]1([C@H](C)O)C#C[C@H]2CCC[C@]3(C[NH2+]C)C[C@H](CC[NH2+]3)Oc3cc(c(C(O)O)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085627813	565160736	/nfs/dbraw/zinc/16/07/36/565160736.db2.gz	XKIDDZQTPVYZHY-SITCPWBWSA-N	3	1	673.852	1.014	1	30	biogenic,in-vitro	KDEFMP
CNC(=[NH2+])NC[C@]1([C@H](C)O)C#C[C@H]2CCC[C@]3(C[NH2+]C)C[C@H](CC[NH2+]3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@@H](OC(C)=O)C[C@@H](O)CC1	ZINC000085627851	565160753	/nfs/dbraw/zinc/16/07/53/565160753.db2.gz	AYSNLXAEUBSSSK-KMEFREEOSA-N	3	1	657.853	1.523	1	30	biogenic,in-vitro	KDEFMP
CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#CC[C@H]1Cc1cc(OC3CC[NH2+]CC3)c(O)cc1CO)CC[N@@H+]1C[C@@H]3C[C@@H](CN(C3)C[NH+]=C(N)NC2)C1	ZINC000085627957	565160775	/nfs/dbraw/zinc/16/07/75/565160775.db2.gz	SWBLTEOCJQCRAF-IDSMYLDZSA-N	3	1	680.891	1.759	1	30	biogenic,in-vitro	KDEFMP
CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#CC[C@H]1Cc1ccc(O)c(OC3CC[NH2+]CC3)c1)CNC(N)=[NH+]CN1C[C@H]3C[C@@H](C1)C[N@H+](C3)C[C@H]2O	ZINC000085627969	565160761	/nfs/dbraw/zinc/16/07/61/565160761.db2.gz	DDQPLZDOPXYJRT-CNIMZSENSA-N	3	1	666.864	1.238	1	30	biogenic,in-vitro	KDEFMP
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	ZINC000095542837	562756870	/nfs/dbraw/zinc/75/68/70/562756870.db2.gz	HBSKRVQAUHKGCJ-YYVXLPSDSA-N	2	1	792.946	1.067	1	30		KDEFMP
C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccncc2)Oc2cc(C#CC[NH+](C)C)ccc2S1(=O)=O	ZINC000095600424	562778853	/nfs/dbraw/zinc/77/88/53/562778853.db2.gz	HVNBSBCCDAKDPU-TYBLODHISA-N	2	1	500.665	1.895	1	30		KDEFMP
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1	ZINC000095608886	562783794	/nfs/dbraw/zinc/78/37/94/562783794.db2.gz	HBSKRVQAUHKGCJ-RONNFESSSA-N	2	1	792.946	1.067	1	30		KDEFMP
C[NH+](C)CCOc1cc2nc(N3CCN(C4=CC(=O)[C@@H]5C=CCC=C5C4=O)CC3)nc(N)c2cc1OCC[NH+](C)C	ZINC000100751994	562807298	/nfs/dbraw/zinc/80/72/98/562807298.db2.gz	KUWINLNPZYKQDK-RTWAWAEBSA-N	2	1	561.687	1.609	1	30		KDEFMP
C[NH+](C)CCOc1cc2nc(N3CCN(C4=CC(=O)[C@H]5C=CCC=C5C4=O)CC3)nc(N)c2cc1OCC[NH+](C)C	ZINC000100751995	562807305	/nfs/dbraw/zinc/80/73/05/562807305.db2.gz	KUWINLNPZYKQDK-SFTDATJTSA-N	2	1	561.687	1.609	1	30		KDEFMP
C[NH+](C)CCOc1cc2nc(N3CCN(C4=CC(=O)[C@@H]5C=CCC=C5C4=O)CC3)nc(N)c2cc1OCC[NH+](C)C	ZINC000100751996	562807323	/nfs/dbraw/zinc/80/73/23/562807323.db2.gz	KUWINLNPZYKQDK-NHCUHLMSSA-N	2	1	561.687	1.609	1	30		KDEFMP
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])C1=O)O2	ZINC000101581658	562811299	/nfs/dbraw/zinc/81/12/99/562811299.db2.gz	OOYIOROCYGSJDF-IHHLNYCESA-N	3	1	528.650	1.857	1	30		KDEFMP
C[NH2+]CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)C[NH3+])[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000150531091	562843796	/nfs/dbraw/zinc/84/37/96/562843796.db2.gz	JZEWKZKPUSQUNF-CECBHKFCSA-N	2	1	659.781	1.081	1	30		KDEFMP
COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])c1	ZINC000203342936	562873953	/nfs/dbraw/zinc/87/39/53/562873953.db2.gz	SEBBPFGTIFLIEZ-OIBXWCBGSA-N	2	1	627.839	1.157	1	30		KDEFMP
COc1cc2ccc(C(C)(C)C)nc2c(N[C@H](C)CCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)CCCNC(N)=[NH2+])c1	ZINC000203346815	562873977	/nfs/dbraw/zinc/87/39/77/562873977.db2.gz	SEBBPFGTIFLIEZ-UEVCKROQSA-N	2	1	627.839	1.157	1	30		KDEFMP