smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-n2ccnc2)cc1	ZINC000013443075	581100706	/nfs/dbraw/zinc/10/07/06/581100706.db2.gz	UFFFPMTWLAZBPB-FOIQADDNSA-N	1	0	419.485	2.307	1	0		HEAFRO
CCOc1ccnc(N2CCN(c3cc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)n1	ZINC000025982918	535558741	/nfs/dbraw/zinc/55/87/41/535558741.db2.gz	AINDCLXTKWWCPO-UHFFFAOYSA-N	1	0	410.478	2.350	1	0		HEAFRO
CCCOCCn1nc(CC)c2nc(N3CC[NH2+]CC3)nc(Nc3ccccn3)c21	ZINC000049125404	581097748	/nfs/dbraw/zinc/09/77/48/581097748.db2.gz	HWOKDXPPIPDPLB-UHFFFAOYSA-N	1	0	410.526	2.364	1	0		HEAFRO
CC[NH2+]C[C@@](O)(CC[C@H](CO)CCCCCC[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1)CC(=O)[O-]	ZINC000085488241	291204267	/nfs/dbraw/zinc/20/42/67/291204267.db2.gz	OQUVQAXDPRPZHE-SXEONFLVSA-N	1	0	416.603	2.032	1	0	biogenic,in-vitro	HEAFRO
c1ccc2c(c1)CC[C@H](Nc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2	ZINC000045299983	581092349	/nfs/dbraw/zinc/09/23/49/581092349.db2.gz	CLUIMLUIPASJQX-IBGZPJMESA-N	1	0	402.506	2.389	1	0		HEAFRO
CC[C@@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N@@H+]1[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4	ZINC000070454853	291204634	/nfs/dbraw/zinc/20/46/34/291204634.db2.gz	WAULTDWQPCNZBI-IIDKCYCOSA-N	1	0	405.491	2.451	1	0	biogenic,in-vitro	HEAFRO
CCCC[C@H](C)[C@H](O)[C@H](O)C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+]	ZINC000005822018	560203319	/nfs/dbraw/zinc/20/33/19/560203319.db2.gz	UWWVLQOLROBFTD-OFFHYKNXSA-N	1	0	405.620	2.331	1	0	in-vitro	HEAFRO
O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)C1CCN(c2cc[nH+]cc2)CC1	ZINC000043013527	581100966	/nfs/dbraw/zinc/10/09/66/581100966.db2.gz	MVDBPUILKIQRDV-UHFFFAOYSA-N	1	0	417.513	2.424	1	0		HEAFRO
O=C(NCCC1([NH+]2CCOCC2)CCCC1)c1cc2[nH]c(=O)c3ccccc3n2n1	ZINC000043079441	581101299	/nfs/dbraw/zinc/10/12/99/581101299.db2.gz	PIPCUQXGOFMTFB-UHFFFAOYSA-N	1	0	409.490	2.353	1	0		HEAFRO
CC[C@@H](O)C[C@@]12[C@H]3CC[N@H+]1[C@H]1C[C@@H]2O[C@@]32O/C(=C3/OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000095912244	291204618	/nfs/dbraw/zinc/20/46/18/291204618.db2.gz	WXCVDEUJZBRYIT-CLGIFVPVSA-N	1	0	403.475	2.060	1	0	biogenic,in-vitro	HEAFRO
[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1	ZINC000028381991	581096611	/nfs/dbraw/zinc/09/66/11/581096611.db2.gz	USYLUNDCZMJZNF-RBUKOAKNSA-N	1	0	401.894	2.140	1	0		HEAFRO
O=c1[nH]c2ccccc2cc1-c1cc2cc(S(=O)(=O)N[C@@H]3CC[NH2+]C3)ccc2[nH]1	ZINC000013588781	581098168	/nfs/dbraw/zinc/09/81/68/581098168.db2.gz	FUZZKPYNTCKKSN-OAHLLOKOSA-N	1	0	408.483	2.317	1	0		HEAFRO
c1ccc2c(c1)CC[C@@H](Nc1nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n1)C2	ZINC000045299985	581092324	/nfs/dbraw/zinc/09/23/24/581092324.db2.gz	CLUIMLUIPASJQX-LJQANCHMSA-N	1	0	402.506	2.389	1	0		HEAFRO
[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1CCCCC1	ZINC000028363343	581096718	/nfs/dbraw/zinc/09/67/18/581096718.db2.gz	GEYAECFZIOSBHE-RBUKOAKNSA-N	1	0	407.942	2.347	1	0		HEAFRO
Nc1c2ccccc2[nH]c(=O)c1-c1nc2cc(OCCN3CCOCC3)ccc2[nH]1	ZINC000040424395	581100659	/nfs/dbraw/zinc/10/06/59/581100659.db2.gz	MVKVCQNFFRDQDJ-UHFFFAOYSA-N	1	0	405.458	2.365	1	0		HEAFRO
C[NH2+]Cc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC)cc3[C@H]1O)CO2	ZINC000085593020	291205875	/nfs/dbraw/zinc/20/58/75/291205875.db2.gz	VHUMZSHGJGQIDD-XQTRSNPVSA-N	1	0	401.459	2.207	1	0	biogenic,in-vitro	HEAFRO
O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]CCc3ccco3)CC2)cc1	ZINC000011786615	132350581	/nfs/dbraw/zinc/35/05/81/132350581.db2.gz	ZRWUQPNQZXFNTH-QFIPXVFZSA-N	1	0	424.545	2.479	1	0		HEAFRO
[NH3+][C@H]1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1	ZINC000013588780	581096668	/nfs/dbraw/zinc/09/66/68/581096668.db2.gz	DDNGGJOYDNEVKU-HNNXBMFYSA-N	1	0	408.483	2.398	1	0		HEAFRO
O=c1c(-c2cccs2)nc2cnc(N3CC[NH2+]CC3)nc2n1Cc1cccs1	ZINC000004238967	132273550	/nfs/dbraw/zinc/27/35/50/132273550.db2.gz	PTIWGZCSIQCEMG-UHFFFAOYSA-N	1	0	410.528	2.434	1	0		HEAFRO
CCNC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CC[NH+](C)CC4)cc3)c2s1	ZINC000003819821	535413641	/nfs/dbraw/zinc/41/36/41/535413641.db2.gz	DZGPQCOEPODXIA-UHFFFAOYSA-N	1	0	412.519	2.378	1	0		HEAFRO
O=c1c(-c2ccccc2)nc2cnc(N3CC[NH2+]CC3)nc2n1Cc1cccs1	ZINC000004238479	132273352	/nfs/dbraw/zinc/27/33/52/132273352.db2.gz	MOGFOFBWUBODIG-UHFFFAOYSA-N	1	0	404.499	2.373	1	0		HEAFRO
Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NCC[NH+](C)C)CC1)nnc2C	ZINC000020564049	525937618	/nfs/dbraw/zinc/93/76/18/525937618.db2.gz	CAMKZSYDGCWVHR-UHFFFAOYSA-N	1	0	421.549	2.327	1	0		HEAFRO
CCCCOc1ccc(S(=O)(=O)N2CC([NH2+]C[C@H](O)c3ccc(O)cc3)C2)cc1	ZINC000026276453	581093838	/nfs/dbraw/zinc/09/38/38/581093838.db2.gz	RTZATHWISXFFBI-NRFANRHFSA-N	1	0	420.531	2.267	1	0		HEAFRO
O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn32)ccc1F)N1CCC[NH2+]CC1	ZINC000045388099	581101173	/nfs/dbraw/zinc/10/11/73/581101173.db2.gz	JOQPDHQMLCLVBV-UHFFFAOYSA-N	1	0	402.857	2.446	1	0		HEAFRO
O=c1c(-c2ccccc2)nc2cnc(N3CC[NH2+]CC3)nc2n1Cc1ccc(F)cc1	ZINC000004238276	132273318	/nfs/dbraw/zinc/27/33/18/132273318.db2.gz	ZHMOROIIRLPDGP-UHFFFAOYSA-N	1	0	416.460	2.451	1	0		HEAFRO
O[C@@H]1C[N@H+](Cc2ccc3ccccc3n2)CC[C@H]1N1CCN(c2ccccn2)CC1	ZINC000011664908	132348751	/nfs/dbraw/zinc/34/87/51/132348751.db2.gz	YSGYUGPXVGUDDU-DHIUTWEWSA-N	1	0	403.530	2.387	1	0		HEAFRO
COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CC[NH2+]CC4)nc32)cc1	ZINC000004238423	536550086	/nfs/dbraw/zinc/55/00/86/536550086.db2.gz	ZURHVORMYDPXED-UHFFFAOYSA-N	1	0	420.498	2.322	1	0		HEAFRO
NC(=[NH2+])N1CCc2ccc(OCCC3(C(=O)[O-])CCN(c4cc[nH+]cc4)CC3)cc2C1	ZINC000012355166	132359038	/nfs/dbraw/zinc/35/90/38/132359038.db2.gz	LQQKLKIFKGJEDD-UHFFFAOYSA-N	1	0	423.517	2.473	1	0		HEAFRO
Cn1cc(-c2nc3cnc(N4CC[NH2+]CC4)nc3n(C3CC3)c2=O)c2ccccc21	ZINC000004239058	132273540	/nfs/dbraw/zinc/27/35/40/132273540.db2.gz	GEGYNJAAQXQICI-UHFFFAOYSA-N	1	0	401.474	2.090	1	0		HEAFRO
O=c1[nH]c2ccccc2cc1-c1cc2cc(S(=O)(=O)N[C@H]3CC[NH2+]C3)ccc2[nH]1	ZINC000013588782	581098070	/nfs/dbraw/zinc/09/80/70/581098070.db2.gz	FUZZKPYNTCKKSN-HNNXBMFYSA-N	1	0	408.483	2.317	1	0		HEAFRO
COc1cc(-c2nc3cc(N4CC[NH+](C)CC4)ccc3[nH]2)c(OC)c2nc(CO)[nH]c21	ZINC000001658055	132247347	/nfs/dbraw/zinc/24/73/47/132247347.db2.gz	SBFWEGKJVWLORP-UHFFFAOYSA-N	1	0	422.489	2.368	1	0		HEAFRO
CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@H](COC)C[C@]32[C@H](C)CC1	ZINC000103524865	291205852	/nfs/dbraw/zinc/20/58/52/291205852.db2.gz	CYLDTKCHROMTCA-BIQLSFLYSA-N	1	0	416.566	2.276	1	0	biogenic,in-vitro	HEAFRO
CC[C@H](O)[C@@H]1CCC[C@H]2[C@@H]3C(=CCC[N@H+]12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3C	ZINC000085532532	291204882	/nfs/dbraw/zinc/20/48/82/291204882.db2.gz	SKRHLHLYXMJBNB-OHDXVQFPSA-N	1	0	405.491	2.212	1	0	biogenic,in-vitro	HEAFRO
Cc1nc2c(nc1NCc1ccccc1)nc(N1CC[NH2+]CC1)nc2N1CCCC1	ZINC000001661814	132247391	/nfs/dbraw/zinc/24/73/91/132247391.db2.gz	BTNWDRQAIZDSCJ-UHFFFAOYSA-N	1	0	404.522	2.350	1	0		HEAFRO
O=c1c(CCc2ccccc2)nc2cnc(N3CC[NH2+]CC3)nc2n1-c1ccccc1	ZINC000004239027	132273521	/nfs/dbraw/zinc/27/35/21/132273521.db2.gz	SBADYSCQCBCKQB-UHFFFAOYSA-N	1	0	412.497	2.371	1	0		HEAFRO
CC[C@H](O)C[C@@]12[C@H]3CC[N@H+]1[C@H]1C[C@@H]2O[C@@]32O/C(=C3/OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12	ZINC000072178149	560078251	/nfs/dbraw/zinc/07/82/51/560078251.db2.gz	WXCVDEUJZBRYIT-CZYNPZIOSA-N	1	0	403.475	2.060	1	0	biogenic,in-vitro	HEAFRO
CC(=O)Nc1cc(-c2cccc(N3CC[NH+](C)CC3)n2)nc(-n2nc(C)cc2C)n1	ZINC000040423793	581093579	/nfs/dbraw/zinc/09/35/79/581093579.db2.gz	CQMWNSQCEMHNIW-UHFFFAOYSA-N	1	0	406.494	2.051	1	0		HEAFRO
COc1ccc(-c2nc3cnc(N4CC[NH2+]CC4)nc3n(-c3ccccc3)c2=O)cc1	ZINC000004238471	132273401	/nfs/dbraw/zinc/27/34/01/132273401.db2.gz	MOGPRSMSEDMCRT-UHFFFAOYSA-N	1	0	414.469	2.261	1	0		HEAFRO
Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[N@@H+](C)CC3)nc(-c3ccc(C)o3)n2)n1	ZINC000036126809	581091473	/nfs/dbraw/zinc/09/14/73/581091473.db2.gz	NDSMOKBIZMIYDJ-UHFFFAOYSA-N	1	0	423.521	2.424	1	0		HEAFRO
CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(N)=[NH2+])cc2)c(=O)n3C)CC1	ZINC000012355045	581095685	/nfs/dbraw/zinc/09/56/85/581095685.db2.gz	FCCJGNOUIYGKAC-UHFFFAOYSA-N	1	0	404.470	2.403	1	0		HEAFRO
[NH3+][C@@H]1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)C1	ZINC000013588779	581096667	/nfs/dbraw/zinc/09/66/67/581096667.db2.gz	DDNGGJOYDNEVKU-OAHLLOKOSA-N	1	0	408.483	2.398	1	0		HEAFRO
NC(=[NH2+])c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1	ZINC000002008910	581101078	/nfs/dbraw/zinc/10/10/78/581101078.db2.gz	VSHBEBIVNLJTGI-OWOJBTEDSA-N	1	0	415.453	2.280	1	0		HEAFRO
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CC[NH2+]CC3)nc2n1-c1ccccc1	ZINC000004238696	132273386	/nfs/dbraw/zinc/27/33/86/132273386.db2.gz	KBVJXWNTEXFPTC-UHFFFAOYSA-N	1	0	402.433	2.391	1	0		HEAFRO
CC[C@H](O)[C@@H]1CC[C@H]2O[C@@]34CCC[N@@H+]1[C@@H]2[C@H]3[C@H](C)/C(=C1\OC(=O)C(C)=C1OC)O4	ZINC000070454849	291204886	/nfs/dbraw/zinc/20/48/86/291204886.db2.gz	WAULTDWQPCNZBI-GQNVXEHFSA-N	1	0	405.491	2.451	1	0	biogenic,in-vitro	HEAFRO
COc1nc2c(nc(N3CC[NH2+]CC3)nc2N2CCCC2)nc1NCc1ccccc1	ZINC000006041266	132308991	/nfs/dbraw/zinc/30/89/91/132308991.db2.gz	IJMFPLCNJHBGRO-UHFFFAOYSA-N	1	0	420.521	2.050	1	0		HEAFRO
O=S(=O)(c1ccccc1F)N1CCOc2c(N3CC[NH2+]CC3)cc(Cl)cc21	ZINC000028948476	132494446	/nfs/dbraw/zinc/49/44/46/132494446.db2.gz	CBEIEONGGYXTOU-UHFFFAOYSA-N	1	0	411.886	2.476	1	0		HEAFRO
CC[C@H]1C[N@@H+]2CC[C@]3(C(=O)Nc4cccc(O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000033833533	291204889	/nfs/dbraw/zinc/20/48/89/291204889.db2.gz	IXWWTVSMMIIIFZ-JCIDKMOXSA-N	1	0	400.475	2.406	1	0	biogenic,in-vitro	HEAFRO
COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CC[NH2+]CC4)nc32)cc1	ZINC000004238832	536550703	/nfs/dbraw/zinc/55/07/03/536550703.db2.gz	DNQNHMBKMMGDBJ-UHFFFAOYSA-N	1	0	414.469	2.261	1	0		HEAFRO
Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(OCC[NH2+]CCO)cc1	ZINC000040899195	581100406	/nfs/dbraw/zinc/10/04/06/581100406.db2.gz	ZLWLGAHYICQJMI-UHFFFAOYSA-N	1	0	405.458	2.336	1	0		HEAFRO
CC1(c2nc([C@@H]3CCCN3C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)no2)COC1	ZINC000045244941	581091242	/nfs/dbraw/zinc/09/12/42/581091242.db2.gz	HNAHCIZSOVEPDF-WBMJQRKESA-N	1	0	424.423	2.398	1	0		HEAFRO
c1ccc2c(c1)CC(Nc1nc(Nc3ccncc3)nc(N3CCC[NH2+]CC3)n1)C2	ZINC000045245095	581092327	/nfs/dbraw/zinc/09/23/27/581092327.db2.gz	ONNXCWJFSRPLRR-UHFFFAOYSA-N	1	0	402.506	2.389	1	0		HEAFRO