smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Cc1ccc(-c2nn[n-]n2)cc1)N[N-]C(=O)c1cn[nH]n1	ZINC000737960440	945165978	/nfs/dbraw/zinc/16/59/78/945165978.db2.gz	HCVSDTOVNFLICG-UHFFFAOYSA-N	-2	3	313.281	-1.012	20	50		DAGDHL
O=C(NNC(=O)c1cccc(-c2nnn[n-]2)c1)c1n[nH]c(=O)[n-]1	ZINC000738134285	945218522	/nfs/dbraw/zinc/21/85/22/945218522.db2.gz	JRSILYHWERNOLF-UHFFFAOYSA-N	-2	3	315.253	-1.235	20	50		DAGDHL
O=C(NNC(=O)c1cccc(-c2nn[n-]n2)c1)c1n[nH]c(=O)[n-]1	ZINC000738134285	945218527	/nfs/dbraw/zinc/21/85/27/945218527.db2.gz	JRSILYHWERNOLF-UHFFFAOYSA-N	-2	3	315.253	-1.235	20	50		DAGDHL
CO[C@H](C(=O)[O-])C(=O)N[N-]C(=O)c1cncc(NC(C)=O)c1	ZINC001593911008	955964287	/nfs/dbraw/zinc/96/42/87/955964287.db2.gz	FPXVHDOTLYBJEC-VIFPVBQESA-N	-2	3	310.266	-1.099	20	50		DAGDHL
O=C([O-])c1cc(S(=O)(=O)[N-][N-]C(=O)N2CCOCC2)c[nH]1	ZINC000299642736	962936849	/nfs/dbraw/zinc/93/68/49/962936849.db2.gz	VPJKWGILNJOJSX-UHFFFAOYSA-N	-3	3	318.311	-1.052	20	50		DAGDHL
O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000834203863	605393585	/nfs/dbraw/zinc/39/35/85/605393585.db2.gz	ICWGWMOFXITJEU-UHFFFAOYSA-N	-4	3	306.256	-1.710	20	50		DAGDHL
Cc1cccnc1C(=O)[N-]NC(=O)[C@H](CC(N)=O)NC(=O)[O-]	ZINC000833910748	605948740	/nfs/dbraw/zinc/94/87/40/605948740.db2.gz	NXWVTWUZMVMGNZ-ZETCQYMHSA-N	-2	3	309.282	-1.337	20	50		DAGDHL
Cc1cccnc1C(=O)[N-]NC(=O)[C@@H](CC(N)=O)NC(=O)[O-]	ZINC000833910744	605948803	/nfs/dbraw/zinc/94/88/03/605948803.db2.gz	NXWVTWUZMVMGNZ-SSDOTTSWSA-N	-2	3	309.282	-1.337	20	50		DAGDHL
O=C([O-])NN=C([O-])NCCNS(=O)(=O)Cc1ccon1	ZINC000832748453	604182106	/nfs/dbraw/zinc/18/21/06/604182106.db2.gz	LOBUENNKLQRQEF-UHFFFAOYSA-N	-2	3	307.288	-1.424	20	50		DAGDHL
O=C([O-])NCC(=O)NCC(=O)N[N-]C(=O)c1ccccc1F	ZINC000834198431	605337039	/nfs/dbraw/zinc/33/70/39/605337039.db2.gz	JGKLRGCYKILBDP-UHFFFAOYSA-N	-2	3	312.257	-1.030	20	50		DAGDHL
NC(=O)c1ccc(=NNC(=O)C[C@@H]2CN(C(=O)[O-])CCO2)[n-]n1	ZINC000831234229	605395769	/nfs/dbraw/zinc/39/57/69/605395769.db2.gz	NEFKATKGUZLBHP-SSDOTTSWSA-N	-2	3	324.297	-1.213	20	50		DAGDHL
O=C([O-])NCC(=O)NNC(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000834202983	605474862	/nfs/dbraw/zinc/47/48/62/605474862.db2.gz	IXIUYBPTHCWOLP-UHFFFAOYSA-N	-2	3	306.234	-1.401	20	50		DAGDHL
O=C([N-]NC(=O)[C@@H]1COCCO1)c1ccc(-c2nn[n-]n2)cn1	ZINC000823273475	946383413	/nfs/dbraw/zinc/38/34/13/946383413.db2.gz	OVSRVOGCVJWIFM-VIFPVBQESA-N	-2	3	319.281	-1.562	20	50		DAGDHL
CC(C)NC(=O)[N-][N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC001591652598	992973867	/nfs/dbraw/zinc/97/38/67/992973867.db2.gz	MESUHIOHUVVNAB-UHFFFAOYSA-N	-3	3	305.316	-1.131	20	50		DAGDHL
O=C([O-])NCCNC(=O)N[N-]C(=O)c1ccc2nnnn2c1	ZINC000832657988	603987718	/nfs/dbraw/zinc/98/77/18/603987718.db2.gz	IQXJTKMSADJGLM-UHFFFAOYSA-N	-2	3	308.258	-1.664	20	50		DAGDHL
Cn1cc(S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-])cc1C(N)=O	ZINC000833951525	605391152	/nfs/dbraw/zinc/39/11/52/605391152.db2.gz	VKWNPJWILBYWPN-UHFFFAOYSA-N	-3	3	319.299	-2.299	20	50		DAGDHL
O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1cccc2nonc21	ZINC000834204044	605393795	/nfs/dbraw/zinc/39/37/95/605393795.db2.gz	TWLKIUGIYXOVAJ-UHFFFAOYSA-N	-3	3	315.267	-1.200	20	50		DAGDHL
O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1cn2c(n1)CCCC2	ZINC000834203789	605752698	/nfs/dbraw/zinc/75/26/98/605752698.db2.gz	BJHBVOKGZIZSCG-UHFFFAOYSA-N	-3	3	317.327	-1.204	20	50		DAGDHL
Cn1cnc(S(=O)(=O)[N-][N-]C(=O)CCCNC(=O)[O-])c1	ZINC000833958165	605803359	/nfs/dbraw/zinc/80/33/59/605803359.db2.gz	CUTQPXLTSIQKON-UHFFFAOYSA-N	-3	3	305.316	-1.223	20	50		DAGDHL
Cn1cc(-c2nnn[n-]2)cc1C(=O)N[N-]C(=O)c1cn[nH]n1	ZINC000822645809	946144344	/nfs/dbraw/zinc/14/43/44/946144344.db2.gz	QCHRWBHJYOWBPB-UHFFFAOYSA-N	-2	3	302.258	-1.602	20	50		DAGDHL
Cn1cc(-c2nn[n-]n2)cc1C(=O)N[N-]C(=O)c1cn[nH]n1	ZINC000822645809	946144349	/nfs/dbraw/zinc/14/43/49/946144349.db2.gz	QCHRWBHJYOWBPB-UHFFFAOYSA-N	-2	3	302.258	-1.602	20	50		DAGDHL
O=C([N-]NC(=O)[C@H]1COCCO1)c1ccc(-c2nn[n-]n2)cn1	ZINC000823273474	946381647	/nfs/dbraw/zinc/38/16/47/946381647.db2.gz	OVSRVOGCVJWIFM-SECBINFHSA-N	-2	3	319.281	-1.562	20	50		DAGDHL
NC(=O)c1ccc(=NNC(=O)[C@@H]2CN(C(=O)[O-])CCO2)[n-]n1	ZINC000831234179	605396332	/nfs/dbraw/zinc/39/63/32/605396332.db2.gz	MMRPKNUXILJAJA-ZETCQYMHSA-N	-2	3	310.270	-1.603	20	50		DAGDHL
O=C([O-])NCC(=O)NNC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O	ZINC000834204970	605406929	/nfs/dbraw/zinc/40/69/29/605406929.db2.gz	RFRCTMZTJGPZPH-UHFFFAOYSA-N	-2	3	321.249	-1.010	20	50		DAGDHL
O=C([O-])NCC(=O)NNC(=O)CNC(=O)c1ccc([O-])cc1	ZINC000834202100	605488108	/nfs/dbraw/zinc/48/81/08/605488108.db2.gz	OXHILAWNRTYUCN-UHFFFAOYSA-N	-2	3	310.266	-1.463	20	50		DAGDHL
Cn1cc(S(=O)(=O)[N-][N-]C(=O)CCCNC(=O)[O-])cn1	ZINC000833950015	605801014	/nfs/dbraw/zinc/80/10/14/605801014.db2.gz	COLGWZFGQPBCQI-UHFFFAOYSA-N	-3	3	305.316	-1.223	20	50		DAGDHL
O=C([O-])NCCC(=O)NNC(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000834228359	605845894	/nfs/dbraw/zinc/84/58/94/605845894.db2.gz	IOXVFFXPMHZLEH-UHFFFAOYSA-N	-2	3	320.261	-1.011	20	50		DAGDHL
O=C([O-])CN1CCC[C@H](C(=O)N[N-]C(=O)c2cn[nH]c2)C1=O	ZINC001595081456	951683300	/nfs/dbraw/zinc/68/33/00/951683300.db2.gz	ACCYWOLNKHIZKX-MRVPVSSYSA-N	-2	3	309.282	-1.506	20	50		DAGDHL
NC(=O)c1ccc(=NNC(=O)COC2CN(C(=O)[O-])C2)[n-]n1	ZINC000831234646	603803110	/nfs/dbraw/zinc/80/31/10/603803110.db2.gz	SVHULNFBAFRPAB-UHFFFAOYSA-N	-2	3	310.270	-1.603	20	50		DAGDHL
Cn1cc(C(=O)[N-]NC(=O)C[C@@H]2CN(C(=O)[O-])CCO2)cn1	ZINC000830988344	604864197	/nfs/dbraw/zinc/86/41/97/604864197.db2.gz	DAILHFJYOJMGCP-SECBINFHSA-N	-2	3	311.298	-1.050	20	50		DAGDHL
Cc1cccnc1C(=O)[N-]NC(=O)CNC(=O)CNC(=O)[O-]	ZINC000833909445	605391774	/nfs/dbraw/zinc/39/17/74/605391774.db2.gz	AAZMIDVQKXJTLB-UHFFFAOYSA-N	-2	3	309.282	-1.465	20	50		DAGDHL
Cn1cc(S(=O)(=O)[N-][N-]C(=O)CNC(=O)[O-])cc1C(=O)[O-]	ZINC000833950968	605391919	/nfs/dbraw/zinc/39/19/19/605391919.db2.gz	NTINMRYYYBFTGB-UHFFFAOYSA-N	-4	3	320.283	-1.700	20	50		DAGDHL
NC(=O)c1ccc(=NNC(=O)[C@H]2CN(C(=O)[O-])CCO2)[n-]n1	ZINC000831234158	605395633	/nfs/dbraw/zinc/39/56/33/605395633.db2.gz	MMRPKNUXILJAJA-SSDOTTSWSA-N	-2	3	310.270	-1.603	20	50		DAGDHL
Cn1ccc(S(=O)(=O)[N-][N-]C(=O)CCCNC(=O)[O-])n1	ZINC000833952686	605803496	/nfs/dbraw/zinc/80/34/96/605803496.db2.gz	OTYJCPYPMVQXOQ-UHFFFAOYSA-N	-3	3	305.316	-1.223	20	50		DAGDHL
Cn1cc(C(=O)[N-]NC(=O)CCOC2CN(C(=O)[O-])C2)cn1	ZINC000833943606	606086534	/nfs/dbraw/zinc/08/65/34/606086534.db2.gz	MVUITMJMJZYVBP-UHFFFAOYSA-N	-2	3	311.298	-1.050	20	50		DAGDHL
COc1cc[n-]c(=NNC(=O)Cn2cnc(-c3nnn[n-]3)n2)n1	ZINC000821903658	945901796	/nfs/dbraw/zinc/90/17/96/945901796.db2.gz	JDWXZPUGDSJVHJ-UHFFFAOYSA-N	-2	3	317.273	-1.600	20	50		DAGDHL
O=C([N-]NC(=O)N1CCOCC1)c1ccc(-c2nn[n-]n2)cn1	ZINC000738137038	945239207	/nfs/dbraw/zinc/23/92/07/945239207.db2.gz	QJSHNMCLMCBQNM-UHFFFAOYSA-N	-2	3	318.297	-1.052	20	50		DAGDHL
O=C(Cc1cccc(-c2nn[n-]n2)c1)N[N-]C(=O)c1cn[nH]n1	ZINC000823103791	946309879	/nfs/dbraw/zinc/30/98/79/946309879.db2.gz	LGRLNPJICBXKSF-UHFFFAOYSA-N	-2	3	313.281	-1.012	20	50		DAGDHL
Cn1cc(C(=O)[N-]NC(=O)c2cccn(CC(=O)[O-])c2=O)cn1	ZINC001594530447	955526842	/nfs/dbraw/zinc/52/68/42/955526842.db2.gz	UMFOLAIJYWRYRU-UHFFFAOYSA-N	-2	3	319.277	-1.259	20	50		DAGDHL
CS(=O)(=O)CC(=O)N[N-]C(=O)c1ccc(C(=O)[O-])cn1	ZINC001604914302	972471265	/nfs/dbraw/zinc/47/12/65/972471265.db2.gz	SJDWGNMWYXATID-UHFFFAOYSA-N	-2	3	301.280	-1.415	20	50		DAGDHL
CCn1cc(S(=O)(=O)[N-][N-]C(=O)NCC(=O)[O-])nc1C	ZINC001597898278	989767019	/nfs/dbraw/zinc/76/70/19/989767019.db2.gz	QGPSOFPPOKTKEP-UHFFFAOYSA-N	-3	3	305.316	-1.211	20	50		DAGDHL
O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000834204091	605394701	/nfs/dbraw/zinc/39/47/01/605394701.db2.gz	XVHSPXAMVFDBGF-UHFFFAOYSA-N	-4	3	317.279	-1.038	20	50		DAGDHL
O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1	ZINC000834203967	605395031	/nfs/dbraw/zinc/39/50/31/605395031.db2.gz	PBIWLCNRYAODLH-UHFFFAOYSA-N	-4	3	317.279	-1.038	20	50		DAGDHL
O=C([O-])NCC(=O)NCC(=O)NNC(=O)c1ccccc1[O-]	ZINC000834198314	605398250	/nfs/dbraw/zinc/39/82/50/605398250.db2.gz	HNUVXSZFHKYYFE-UHFFFAOYSA-N	-2	3	310.266	-1.463	20	50		DAGDHL
Cn1nccc1S(=O)(=O)[N-][N-]C(=O)CCCNC(=O)[O-]	ZINC000833962829	605803757	/nfs/dbraw/zinc/80/37/57/605803757.db2.gz	FKLKDYTWZLQUQK-UHFFFAOYSA-N	-3	3	305.316	-1.223	20	50		DAGDHL
O=C([O-])CN1CCC[C@@H](C(=O)N[N-]C(=O)c2cn[nH]c2)C1=O	ZINC001595081458	951683069	/nfs/dbraw/zinc/68/30/69/951683069.db2.gz	ACCYWOLNKHIZKX-QMMMGPOBSA-N	-2	3	309.282	-1.506	20	50		DAGDHL
CO[C@@H](C(=O)[O-])C(=O)N[N-]C(=O)c1cncc(NC(C)=O)c1	ZINC001593911007	955963598	/nfs/dbraw/zinc/96/35/98/955963598.db2.gz	FPXVHDOTLYBJEC-SECBINFHSA-N	-2	3	310.266	-1.099	20	50		DAGDHL
CCCNC(=O)[N-][N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000829512984	600678446	/nfs/dbraw/zinc/67/84/46/600678446.db2.gz	DUZUHXYKFWPFGK-UHFFFAOYSA-N	-3	3	305.316	-1.130	20	50		DAGDHL
Cn1cc(C(=O)[N-]NC(=O)C[C@H]2CN(C(=O)[O-])CCO2)cn1	ZINC000830988351	604864106	/nfs/dbraw/zinc/86/41/06/604864106.db2.gz	DAILHFJYOJMGCP-VIFPVBQESA-N	-2	3	311.298	-1.050	20	50		DAGDHL
NC(=O)c1ccc(=NNC(=O)C[C@H]2CN(C(=O)[O-])CCO2)[n-]n1	ZINC000831234239	605395611	/nfs/dbraw/zinc/39/56/11/605395611.db2.gz	NEFKATKGUZLBHP-ZETCQYMHSA-N	-2	3	324.297	-1.213	20	50		DAGDHL
O=C([O-])NCC(=O)N[N-]C(=O)c1sccc1-n1cnnn1	ZINC000834203004	605470167	/nfs/dbraw/zinc/47/01/67/605470167.db2.gz	JENRSDFVBPBRHI-UHFFFAOYSA-N	-2	3	311.283	-1.248	20	50		DAGDHL