smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](CCOC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)[O-]	ZINC000013352825	290816153	/nfs/dbraw/zinc/81/61/53/290816153.db2.gz	LZLSTORCTUAAEH-LXOKAJLYSA-N	0	0	281.264	0.456	1	10	biogenic,in-vitro	CCCFRN
Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl	ZINC000000902165	560180034	/nfs/dbraw/zinc/18/00/34/560180034.db2.gz	NGWWIKMKDDRAOU-UHFFFAOYSA-N	0	0	253.645	0.879	1	10	in-vitro	CCCFRN
Nc1ccc(OCC(=O)NCCCC[C@H]([NH3+])C(=O)[O-])cc1	ZINC000103272322	185824270	/nfs/dbraw/zinc/82/42/70/185824270.db2.gz	OYJPDXBKIIINGM-LBPRGKRZSA-N	0	0	295.339	0.346	1	10		CCCFRN
Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])C2)c(=O)[nH]c1=O	ZINC000027552874	171520899	/nfs/dbraw/zinc/52/08/99/171520899.db2.gz	ZVTKAIRGLLTGLO-IWSPIJDZSA-N	0	0	265.273	0.467	1	10		CCCFRN
CCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000006425441	170200388	/nfs/dbraw/zinc/20/03/88/170200388.db2.gz	SUUIYCJSXUMURT-DJLDLDEBSA-N	0	0	281.272	0.058	1	10		CCCFRN
CCCCn1nnc2c1C(=O)c1cnncc1C2=O	ZINC000029123104	171586185	/nfs/dbraw/zinc/58/61/85/171586185.db2.gz	PNAPCIDZFSMMAU-UHFFFAOYSA-N	0	0	257.253	0.644	1	10		CCCFRN
O=C1c2ccn(C[C@H](O)CN3CC3)c2C(=O)c2cnccc21	ZINC000071341933	176130266	/nfs/dbraw/zinc/13/02/66/176130266.db2.gz	HYFKYCWEOHPASL-SNVBAGLBSA-N	0	0	297.314	0.335	1	10		CCCFRN
O=C1c2ccn(C[C@@H](O)CN3CC3)c2C(=O)c2cnccc21	ZINC000071341934	176130368	/nfs/dbraw/zinc/13/03/68/176130368.db2.gz	HYFKYCWEOHPASL-JTQLQIEISA-N	0	0	297.314	0.335	1	10		CCCFRN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	ZINC000006521377	170209413	/nfs/dbraw/zinc/20/94/13/170209413.db2.gz	LDOLZPLGBOMIJY-BZNPZCIMSA-N	0	0	281.272	0.192	1	10		CCCFRN
[N-]=[N+]=N[C@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000006524036	170210080	/nfs/dbraw/zinc/21/00/80/170210080.db2.gz	ZGTVUJJJVGOODR-RRKCRQDMSA-N	0	0	287.663	0.149	1	10		CCCFRN
Cc1cn([C@H]2S[C@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000006521118	170209289	/nfs/dbraw/zinc/20/92/89/170209289.db2.gz	VKGNWKDLBCZNCF-ZKWXMUAHSA-N	0	0	283.313	0.520	1	10		CCCFRN
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c2nc[nH]c3=O)O[C@@H]1CO	ZINC000005893437	170151544	/nfs/dbraw/zinc/15/15/44/170151544.db2.gz	SEUFIMAGNSSKRT-RRKCRQDMSA-N	0	0	277.244	0.078	1	10		CCCFRN
[NH3+]CC(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccccc1O	ZINC000071317672	176121909	/nfs/dbraw/zinc/12/19/09/176121909.db2.gz	CUZMMNLHWFJWNN-GZMMTYOYSA-N	0	0	282.321	0.378	1	10		CCCFRN
Cc1cn([C@@H]2C[C@H](CN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000013585656	170566002	/nfs/dbraw/zinc/56/60/02/170566002.db2.gz	SZDHPCIIVLDJJD-HLTSFMKQSA-N	0	0	281.272	0.051	1	10		CCCFRN
C[C@H]1OC(=O)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000038219556	174137430	/nfs/dbraw/zinc/13/74/30/174137430.db2.gz	GAKVKJFTNYQYDY-KOAAFIIWSA-N	0	0	294.259	0.329	1	10		CCCFRN
CNC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1O	ZINC000045286969	175354041	/nfs/dbraw/zinc/35/40/41/175354041.db2.gz	DKWKESLONBVCEV-LLVKDONJSA-N	0	0	277.349	0.931	1	10		CCCFRN
CNC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1O	ZINC000045286967	175354213	/nfs/dbraw/zinc/35/42/13/175354213.db2.gz	DKWKESLONBVCEV-NSHDSACASA-N	0	0	277.349	0.931	1	10		CCCFRN
Cc1cn([C@@H]2S[C@@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000006521410	170209469	/nfs/dbraw/zinc/20/94/69/170209469.db2.gz	VKGNWKDLBCZNCF-BKPPORCPSA-N	0	0	283.313	0.520	1	10		CCCFRN
Nc1ncc(/C=C\c2cc(O)c(O)c(O)c2)c(N)n1	ZINC000040767519	174398290	/nfs/dbraw/zinc/39/82/90/174398290.db2.gz	NZHFDSLFUBOCRU-UPHRSURJSA-N	0	0	260.253	0.928	1	10		CCCFRN
C[C@@H]1CN([C@@H]2C[C@@H]([N-][N+]#N)[C@@H](CO)C2)C(=O)NC1=O	ZINC000028527350	171562613	/nfs/dbraw/zinc/56/26/13/171562613.db2.gz	VHNZHXYJJWWOKI-LURQLKTLSA-N	0	0	267.289	0.624	1	10		CCCFRN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CCO)O2)c(=O)[nH]c1=O	ZINC000006521290	170209576	/nfs/dbraw/zinc/20/95/76/170209576.db2.gz	ZUYSJOBAOKXRAG-DJLDLDEBSA-N	0	0	281.272	0.194	1	10		CCCFRN
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000006524727	170209741	/nfs/dbraw/zinc/20/97/41/170209741.db2.gz	MTLMZZHJONFEOU-CHKWXVPMSA-N	0	0	269.286	0.212	1	10		CCCFRN
O=C1c2nc3n(c2C(=O)c2c1nc1n2CCC1)CCC3	ZINC000000008634	169505823	/nfs/dbraw/zinc/50/58/23/169505823.db2.gz	DTQQFGXBNSEYAW-UHFFFAOYSA-N	0	0	268.276	0.747	1	10		CCCFRN
COc1c2c(cc3c1C(=O)[C@@H](O)[C@H](C)C3=O)OCO2	ZINC000095486169	290813933	/nfs/dbraw/zinc/81/39/33/290813933.db2.gz	IZRMTPMOLPDUSJ-FWOIEVBISA-N	0	0	264.233	0.800	1	10	biogenic,in-vitro	CCCFRN
CCCc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000027708853	171529535	/nfs/dbraw/zinc/52/95/35/171529535.db2.gz	BRFSKODPZOCAPF-BBBLOLIVSA-N	0	0	295.299	0.448	1	10		CCCFRN
CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2C)cc1	ZINC000028647504	171569176	/nfs/dbraw/zinc/56/91/76/171569176.db2.gz	IFEVHBMXAXMNEW-YNEHKIRRSA-N	0	0	289.335	0.654	1	10		CCCFRN
CN(C)/[N+](O)=N\Oc1cc([O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000040763295	174397091	/nfs/dbraw/zinc/39/70/91/174397091.db2.gz	BCGQBRJDDFYDBC-UKTHLTGXSA-N	0	0	287.188	0.942	1	10		CCCFRN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	ZINC000006521284	170209521	/nfs/dbraw/zinc/20/95/21/170209521.db2.gz	LDOLZPLGBOMIJY-XAVMHZPKSA-N	0	0	281.272	0.192	1	10		CCCFRN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@H](C)O)O2)c(=O)[nH]c1=O	ZINC000006521380	170209608	/nfs/dbraw/zinc/20/96/08/170209608.db2.gz	LDOLZPLGBOMIJY-RBXMUDONSA-N	0	0	281.272	0.192	1	10		CCCFRN
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1ccc(=O)[nH]c1=O	ZINC000006524835	170209721	/nfs/dbraw/zinc/20/97/21/170209721.db2.gz	MTLMZZHJONFEOU-GKROBHDKSA-N	0	0	269.286	0.212	1	10		CCCFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	ZINC000026820905	171500181	/nfs/dbraw/zinc/50/01/81/171500181.db2.gz	LDOLZPLGBOMIJY-XGEHTFHBSA-N	0	0	281.272	0.192	1	10		CCCFRN
O=C1c2coc(CO)c2C(=O)c2c(O)ccc(O)c21	ZINC000013328057	560214432	/nfs/dbraw/zinc/21/44/32/560214432.db2.gz	VTNVITVPYSHXGH-UHFFFAOYSA-N	0	0	260.201	0.959	1	10	biogenic,in-vitro	CCCFRN
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1cnc2c1nc[nH]c2=O	ZINC000005893446	170151239	/nfs/dbraw/zinc/15/12/39/170151239.db2.gz	LYIMYZMUCXHUKQ-GOZTUDAPSA-N	0	0	293.312	0.795	1	10		CCCFRN
C[C@H]1CN([C@@H]2C[C@@H]([N-][N+]#N)[C@@H](CO)C2)C(=O)NC1=O	ZINC000028527352	171562225	/nfs/dbraw/zinc/56/22/25/171562225.db2.gz	VHNZHXYJJWWOKI-UYXSQOIJSA-N	0	0	267.289	0.624	1	10		CCCFRN
CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3ON2C)cc1	ZINC000028647514	171569195	/nfs/dbraw/zinc/56/91/95/171569195.db2.gz	IFEVHBMXAXMNEW-RWMBFGLXSA-N	0	0	289.335	0.654	1	10		CCCFRN
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1cnc2c1nc[nH]c2=O	ZINC000005954923	170162328	/nfs/dbraw/zinc/16/23/28/170162328.db2.gz	LYIMYZMUCXHUKQ-KORWRZNCSA-N	0	0	293.312	0.795	1	10		CCCFRN
Cc1cn([C@H]2S[C@@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000006521117	170209557	/nfs/dbraw/zinc/20/95/57/170209557.db2.gz	VKGNWKDLBCZNCF-FJXKBIBVSA-N	0	0	283.313	0.520	1	10		CCCFRN
C[C@H](CCC(=O)[O-])[NH2+]C[C@H](O)c1ccc(O)c(O)c1	ZINC000027558293	171521223	/nfs/dbraw/zinc/52/12/23/171521223.db2.gz	YFVVABDXSMXQKF-PELKAZGASA-N	0	0	269.297	0.974	1	10		CCCFRN
Cc1cn([C@H]2CC[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O	ZINC000003778214	169912102	/nfs/dbraw/zinc/91/21/02/169912102.db2.gz	MIXHWWCIYLMJQR-XCBNKYQSSA-N	0	0	267.245	0.153	1	10		CCCFRN
Cc1cn([C@@H]2C[C@H](CO)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O	ZINC000006521212	170209570	/nfs/dbraw/zinc/20/95/70/170209570.db2.gz	YOJSVMKUJLZMNI-HLTSFMKQSA-N	0	0	265.273	0.467	1	10		CCCFRN
COc1c(=O)n(C)c2c(c1CO)C(=O)c1ccccc1C2=O	ZINC000014586987	170638592	/nfs/dbraw/zinc/63/85/92/170638592.db2.gz	PVLVGAVXXNMXPT-UHFFFAOYSA-N	0	0	299.282	0.662	1	10	biogenic,in-vitro	CCCFRN
CCOC(=O)CNC(=O)c1[nH]cnc1N=NN(C)C	ZINC000018086780	170742263	/nfs/dbraw/zinc/74/22/63/170742263.db2.gz	FBTDTVJGRBRBRB-CCEZHUSRSA-N	0	0	268.277	0.263	1	10		CCCFRN
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO	ZINC000013409610	290816148	/nfs/dbraw/zinc/81/61/48/290816148.db2.gz	NOHROAYVCRHDHO-LXOKAJLYSA-N	0	0	254.238	0.007	1	10	biogenic,in-vitro	CCCFRN
C[C@@H](CCC(=O)[O-])[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	ZINC000027558288	171521098	/nfs/dbraw/zinc/52/10/98/171521098.db2.gz	YFVVABDXSMXQKF-QPUJVOFHSA-N	0	0	269.297	0.974	1	10		CCCFRN
Cc1c(/C=C/c2ccc(N(C)C)cc2)[n+]([O-])cn[n+]1[O-]	ZINC000102778310	185791057	/nfs/dbraw/zinc/79/10/57/185791057.db2.gz	HZEDCEPODMXQKA-RMKNXTFCSA-N	0	0	272.308	0.893	1	10		CCCFRN
[NH3+][C@H](CCC(=O)Nc1ccc(O)c(O)c1)C(=O)[O-]	ZINC000013308932	571696826	/nfs/dbraw/zinc/69/68/26/571696826.db2.gz	HJLNKWYSKFDHDG-SSDOTTSWSA-N	0	0	254.242	0.228	1	10	endogenous,in-man	CCCFRN
[NH3+]CC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccccc1O	ZINC000071317673	176121884	/nfs/dbraw/zinc/12/18/84/176121884.db2.gz	CUZMMNLHWFJWNN-KWQFWETISA-N	0	0	282.321	0.378	1	10		CCCFRN
Nc1ncnc2c1ncn2Cc1cc(O)cc(O)c1O	ZINC000049088441	527575865	/nfs/dbraw/zinc/57/58/65/527575865.db2.gz	CGLQWVUCXWRKHP-UHFFFAOYSA-N	0	0	273.252	0.574	1	10		CCCFRN
COC(=O)[C@@H](C)NC(=O)CCc1ccc(O)c(O)c1	ZINC000026638335	171494522	/nfs/dbraw/zinc/49/45/22/171494522.db2.gz	NLKAQWLSJYQKOX-MRVPVSSYSA-N	0	0	267.281	0.708	1	10		CCCFRN
Cc1cc(NC2(O)C(=O)c3ccccc3C2=O)n(C)n1	ZINC000040829024	174411267	/nfs/dbraw/zinc/41/12/67/174411267.db2.gz	VWJVUJJCAALKEV-UHFFFAOYSA-N	0	0	271.276	0.908	1	10		CCCFRN
CN1C(=O)C(=CNCc2ccccn2)C(=O)N(C)C1=O	ZINC000049110000	523676366	/nfs/dbraw/zinc/67/63/66/523676366.db2.gz	RMVOUGQNNNYHHP-UHFFFAOYSA-N	0	0	274.280	0.106	1	10		CCCFRN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@H](C)O)O2)c(=O)[nH]c1=O	ZINC000006521286	170209375	/nfs/dbraw/zinc/20/93/75/170209375.db2.gz	LDOLZPLGBOMIJY-MAUMQABQSA-N	0	0	281.272	0.192	1	10		CCCFRN
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CCO)O2)c(=O)[nH]c1=O	ZINC000026826649	171500475	/nfs/dbraw/zinc/50/04/75/171500475.db2.gz	ZUYSJOBAOKXRAG-HLTSFMKQSA-N	0	0	281.272	0.194	1	10		CCCFRN
O=C1NC(=S)NC(=O)C1=Cc1ccc(OCCO)cc1	ZINC000045287048	175354195	/nfs/dbraw/zinc/35/41/95/175354195.db2.gz	YEKZVPRXPYLRMG-UHFFFAOYSA-N	0	0	292.316	0.812	1	10		CCCFRN
Nc1nc(N)c2nc(-c3ccc(O)c(O)c3)cnc2n1	ZINC000028711057	171571704	/nfs/dbraw/zinc/57/17/04/171571704.db2.gz	RENIFQAUBSYIID-UHFFFAOYSA-N	0	0	270.252	0.662	1	10		CCCFRN
Cc1cn([C@@H](CCN=[N+]=[N-])OCCO)c(=O)[nH]c1=O	ZINC000005783252	170139794	/nfs/dbraw/zinc/13/97/94/170139794.db2.gz	JQKQBIKLDBWPBY-MRVPVSSYSA-N	0	0	269.261	0.053	1	10		CCCFRN
Cc1cn([C@H](CCN=[N+]=[N-])OCCO)c(=O)[nH]c1=O	ZINC000005783255	170139799	/nfs/dbraw/zinc/13/97/99/170139799.db2.gz	JQKQBIKLDBWPBY-QMMMGPOBSA-N	0	0	269.261	0.053	1	10		CCCFRN
O=C1c2ccn(CCN3CC3)c2C(=O)c2cnccc21	ZINC000071341671	176130569	/nfs/dbraw/zinc/13/05/69/176130569.db2.gz	HGMPCRRKUUVZRP-UHFFFAOYSA-N	0	0	267.288	0.974	1	10		CCCFRN
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@@H](O)[C@H]1O	ZINC000014951522	290816146	/nfs/dbraw/zinc/81/61/46/290816146.db2.gz	RXKJUJBLHWQKCA-FXLMWSCQSA-N	0	0	280.276	0.538	1	10	biogenic,in-vitro	CCCFRN
Cc1cn([C@@H]2S[C@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000006521412	170209589	/nfs/dbraw/zinc/20/95/89/170209589.db2.gz	VKGNWKDLBCZNCF-ACLDMZEESA-N	0	0	283.313	0.520	1	10		CCCFRN
C[C@@H]1C(=O)c2c(O)c3c(c(O)c2C(=O)[C@H]1O)OCO3	ZINC000095486168	560061719	/nfs/dbraw/zinc/06/17/19/560061719.db2.gz	SOXHVMUMCPMPTL-NFNCENRGSA-N	0	0	266.205	0.203	1	10	biogenic,in-vitro	CCCFRN