smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-][n+]1nc(NCCN2CCCCC2)[n+]([O-])c2cc3c(cc21)CCC3	ZINC000101966153	204028952	/nfs/dbraw/zinc/02/89/52/204028952.db2.gz	JAGUZUDBQKUVSN-UHFFFAOYSA-N	0	3	329.404	0.888	1	0		ECAFHN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1nc(C)c(C)[nH]c1=O	ZINC000028825453	202177439	/nfs/dbraw/zinc/17/74/39/202177439.db2.gz	WDZPUCTUFBNLJB-HNNXBMFYSA-N	0	3	344.415	0.895	1	0		ECAFHN
CN(C)CCNc1nc2sc3ccccc3n2c(=O)c1C(N)=O	ZINC000103167183	204064665	/nfs/dbraw/zinc/06/46/65/204064665.db2.gz	AUJGXVYDVBPSSK-UHFFFAOYSA-N	0	3	331.401	0.982	1	0		ECAFHN
CCOc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-]	ZINC000101104346	219116260	/nfs/dbraw/zinc/11/62/60/219116260.db2.gz	ZYMNWZMYWAVFSK-UHFFFAOYSA-N	0	3	333.392	0.798	1	0		ECAFHN
CCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCCC3)ccc2c1=O	ZINC000028641143	202174633	/nfs/dbraw/zinc/17/46/33/202174633.db2.gz	VOPQXRMNIUVMTB-UHFFFAOYSA-N	0	3	344.415	0.925	1	0		ECAFHN
Cn1c2nc(N)c(CN)c(-c3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000035900065	202310743	/nfs/dbraw/zinc/31/07/43/202310743.db2.gz	IPGCEACLSSMOTO-UHFFFAOYSA-N	0	3	345.790	0.994	1	0		ECAFHN
CCCC(O)(CCC)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000066080161	215008152	/nfs/dbraw/zinc/00/81/52/215008152.db2.gz	CQUHLFTYRMCWNT-YYIAUSFCSA-N	0	3	347.496	0.637	1	0		ECAFHN
CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000066102963	215011894	/nfs/dbraw/zinc/01/18/94/215011894.db2.gz	RCXJPSZNTHETPE-YYIAUSFCSA-N	0	3	333.469	0.513	1	0		ECAFHN
CN(C)CCN(C)[C@H]1CN(Cc2ccc(F)cc2)S(=O)(=O)C1	ZINC000072136276	216025479	/nfs/dbraw/zinc/02/54/79/216025479.db2.gz	IWPNSAKCNBKSHP-HNNXBMFYSA-N	0	3	329.441	0.833	3	0		ECAFHN
COc1ccc(NC2=N[C@@H]3NNC(N)=C3C3=C2CN(C)CC3)cc1	ZINC000169313721	534185586	/nfs/dbraw/zinc/18/55/86/534185586.db2.gz	DLOHSGDSFPUNHM-RHSMWYFYSA-N	0	3	326.404	0.969	1	0		ECAFHN
COc1ccc(NC2=N[C@H]3NNC(N)=C3C3=C2CN(C)CC3)cc1	ZINC000103265071	219279540	/nfs/dbraw/zinc/27/95/40/219279540.db2.gz	DLOHSGDSFPUNHM-YOEHRIQHSA-N	0	3	326.404	0.969	1	0		ECAFHN
NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CO	ZINC000028360771	581096647	/nfs/dbraw/zinc/09/66/47/581096647.db2.gz	HXAVEIDDHUAVRK-ZDUSSCGKSA-N	0	3	325.796	0.398	1	0		ECAFHN
Cn1c(SCCN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004162138	210135442	/nfs/dbraw/zinc/13/54/42/210135442.db2.gz	DFOPURLGQJTSNZ-UHFFFAOYSA-N	0	3	337.449	0.549	3	0		ECAFHN
O=C1C2=C(SCCS2)C(=O)N1C[C@H](O)CN1CCCCC1	ZINC000103281046	219282498	/nfs/dbraw/zinc/28/24/98/219282498.db2.gz	NTOYOZDMALLHSF-SNVBAGLBSA-N	0	3	328.459	0.894	1	0		ECAFHN
COc1ccc(NC2=N[C@@H]3NNC(N)=C3C3=C2CN(C)CC3)cc1	ZINC000103265073	219278577	/nfs/dbraw/zinc/27/85/77/219278577.db2.gz	DLOHSGDSFPUNHM-WMLDXEAASA-N	0	3	326.404	0.969	1	0		ECAFHN
COc1cccc(-c2c(CN)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000038266845	213206701	/nfs/dbraw/zinc/20/67/01/213206701.db2.gz	WXWFNEBRVXUMEU-UHFFFAOYSA-N	0	3	341.371	0.349	1	0		ECAFHN
CN(C)CCOc1ccc(-c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)cc1	ZINC000103269581	219279933	/nfs/dbraw/zinc/27/99/33/219279933.db2.gz	VDABXKVHAPGDRV-UHFFFAOYSA-N	0	3	343.387	0.568	1	0		ECAFHN
[O-][n+]1nc(NCCN2CCCCC2)[n+]([O-])c2ccc3c(c21)CCC3	ZINC000102062744	219183802	/nfs/dbraw/zinc/18/38/02/219183802.db2.gz	HHZSTTAHZDMVGC-UHFFFAOYSA-N	0	3	329.404	0.888	1	0		ECAFHN
O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)[C@H]1NCC[C@H]1O	ZINC000073198287	216361942	/nfs/dbraw/zinc/36/19/42/216361942.db2.gz	TXLFFZZEFZBAKZ-MFKMUULPSA-N	0	3	341.289	0.707	1	0		ECAFHN
CN(C)CCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O	ZINC000066074339	215006770	/nfs/dbraw/zinc/00/67/70/215006770.db2.gz	ALYOPFXNKXEGSQ-UHFFFAOYSA-N	0	3	348.432	0.861	1	0		ECAFHN
O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)[C@@H]1NCC[C@H]1O	ZINC000073200506	216363380	/nfs/dbraw/zinc/36/33/80/216363380.db2.gz	TXLFFZZEFZBAKZ-ZWNOBZJWSA-N	0	3	341.289	0.707	1	0		ECAFHN
Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C)CC3)ncc1CC2	ZINC000045392470	202551813	/nfs/dbraw/zinc/55/18/13/202551813.db2.gz	VEQZWOXFCXFUCF-UHFFFAOYSA-N	0	3	341.419	0.581	1	0		ECAFHN
CN(C)CCN1CCN([C@@H]2CN(C3CCCC3)S(=O)(=O)C2)CC1	ZINC000072140803	203167804	/nfs/dbraw/zinc/16/78/04/203167804.db2.gz	NDJWTGDVHBDNIX-MRXNPFEDSA-N	0	3	344.525	0.122	3	0		ECAFHN
COC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(O)cc1	ZINC000026718669	202147566	/nfs/dbraw/zinc/14/75/66/202147566.db2.gz	AEGSQHAAOFZYRI-JKSUJKDBSA-N	0	3	344.367	0.998	1	0		ECAFHN
O=C1NCC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)O1	ZINC000028761986	202176871	/nfs/dbraw/zinc/17/68/71/202176871.db2.gz	SUMKWEBIWRCMOI-SWLSCSKDSA-N	0	3	334.372	0.762	1	0		ECAFHN
N[C@H]1CN(Cc2ccc(-n3cncn3)cc2)C[C@H]1C(=O)N1CCCC1	ZINC000028954992	202179622	/nfs/dbraw/zinc/17/96/22/202179622.db2.gz	FMAPRDREHYFIMQ-SJORKVTESA-N	0	3	340.431	0.649	1	0		ECAFHN
CN(C)CCN1CCN([C@H]2CN(C3CCCC3)S(=O)(=O)C2)CC1	ZINC000072140804	203168639	/nfs/dbraw/zinc/16/86/39/203168639.db2.gz	NDJWTGDVHBDNIX-INIZCTEOSA-N	0	3	344.525	0.122	3	0		ECAFHN
N[C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1	ZINC000038972784	213230723	/nfs/dbraw/zinc/23/07/23/213230723.db2.gz	XDSKICAQKGYYJF-OLZOCXBDSA-N	0	3	339.399	0.652	1	0	in-vivo	ECAFHN
NC(=O)[C@H]1CC=NN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	ZINC000040864151	213395247	/nfs/dbraw/zinc/39/52/47/213395247.db2.gz	WCQGCBAZRKARLN-PRHODGIISA-N	0	3	328.294	0.436	1	0		ECAFHN
CN(C)CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000038441713	213209153	/nfs/dbraw/zinc/20/91/53/213209153.db2.gz	YFEBSLWZVOUEBO-CYBMUJFWSA-N	0	3	329.356	0.362	1	0		ECAFHN
COc1ccccc1-c1c(CN)c(N)nc2c1c(=O)n(C)c(=O)n2C	ZINC000038223874	213206088	/nfs/dbraw/zinc/20/60/88/213206088.db2.gz	CMTNDUWGFAHFSE-UHFFFAOYSA-N	0	3	341.371	0.349	1	0		ECAFHN
CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000066102295	215011296	/nfs/dbraw/zinc/01/12/96/215011296.db2.gz	RCXJPSZNTHETPE-MWDXBVQZSA-N	0	3	333.469	0.513	1	0		ECAFHN
C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1	ZINC000040895243	213398718	/nfs/dbraw/zinc/39/87/18/213398718.db2.gz	KGICILLGXCZOKO-HJWJTTGWSA-N	0	3	344.459	0.762	1	0		ECAFHN
NC(=O)c1cc([C@H](O)C[NH2+]C[C@H]2COc3ccccc3O2)ccc1[O-]	ZINC000026987074	212544156	/nfs/dbraw/zinc/54/41/56/212544156.db2.gz	OPRZKULXAYAKPF-SWLSCSKDSA-N	0	3	344.367	0.954	1	0		ECAFHN
CC(C)[C@H](NC(=O)[C@H](C)N)[C@@H](O)c1nnnn1CCc1ccccc1	ZINC000066076312	215006480	/nfs/dbraw/zinc/00/64/80/215006480.db2.gz	RBWNXEAGDVMPPS-AEGPPILISA-N	0	3	346.435	0.437	1	0		ECAFHN
CN(C)CCN(C)[C@@H]1CN(Cc2ccc(F)cc2)S(=O)(=O)C1	ZINC000072136275	216025368	/nfs/dbraw/zinc/02/53/68/216025368.db2.gz	IWPNSAKCNBKSHP-OAHLLOKOSA-N	0	3	329.441	0.833	3	0		ECAFHN
NC(=O)c1ccc(Nc2nc(N3CCNCC3)nc3nc[nH]c32)cc1	ZINC000053313533	132187421	/nfs/dbraw/zinc/18/74/21/132187421.db2.gz	KWTGBZYDWLLXNP-UHFFFAOYSA-N	0	3	338.375	0.605	1	0		ECAFHN
COc1ccc(NC2=N[C@H]3NNC(N)=C3C3=C2CN(C)CC3)cc1	ZINC000169313722	534184863	/nfs/dbraw/zinc/18/48/63/534184863.db2.gz	DLOHSGDSFPUNHM-PBHICJAKSA-N	0	3	326.404	0.969	1	0		ECAFHN
COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@]3(O)[C@@H]1O)OCO4	ZINC000014922261	560227575	/nfs/dbraw/zinc/22/75/75/560227575.db2.gz	MVSKPPYUIBULOR-KZNAEPCWSA-N	0	3	331.368	0.898	1	0	biogenic,in-vitro	ECAFHN
N=C(CF)NCCC[C@H](NS(=O)(=O)c1ccccc1)C(N)=O	ZINC000073138584	216355337	/nfs/dbraw/zinc/35/53/37/216355337.db2.gz	IMRNUHDAZKODPJ-NSHDSACASA-N	0	3	330.385	0.135	1	0		ECAFHN
NC(=O)[C@@H]1CC=NN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	ZINC000040864149	213395134	/nfs/dbraw/zinc/39/51/34/213395134.db2.gz	WCQGCBAZRKARLN-PELKAZGASA-N	0	3	328.294	0.436	1	0		ECAFHN
O=C1C2=C(SCCS2)C(=O)N1C[C@@H](O)CN1CCCCC1	ZINC000103281044	219282488	/nfs/dbraw/zinc/28/24/88/219282488.db2.gz	NTOYOZDMALLHSF-JTQLQIEISA-N	0	3	328.459	0.894	1	0		ECAFHN