smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[NH+]1CCC(NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC1	ZINC000171718339	381039096	/nfs/dbraw/zinc/03/90/96/381039096.db2.gz	KJOWXYMBNLQWRQ-UHFFFAOYSA-N	-1	2	329.360	-0.008	20	30		EBEDLM
N#Cc1cccc(CNC(=O)C[N@H+]2CCC[C@]3(C2)NC(=O)NC3=O)c1	ZINC000365460247	377211385	/nfs/dbraw/zinc/21/13/85/377211385.db2.gz	MARJWCKTODJQNI-QGZVFWFLSA-N	-1	2	341.371	-0.152	20	30		EBEDLM
C=CC(C)(C)C(=O)N1CC[C@H](NC(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC000938314378	652191843	/nfs/dbraw/zinc/19/18/43/652191843.db2.gz	JYEIBDFRLIPNFU-JTQLQIEISA-N	-1	2	344.375	-0.040	20	30		EBEDLM
CC(=[NH+]NC1=NC(=O)C(=O)N1)c1ccc(N2CCOCC2)c(F)c1	ZINC000765591666	583284880	/nfs/dbraw/zinc/28/48/80/583284880.db2.gz	CASOEFFUKIYZQA-UHFFFAOYSA-N	-1	2	333.323	-0.012	20	30		EBEDLM
N#Cc1cccc(CNC(=O)C[N@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)c1	ZINC000365460246	377213021	/nfs/dbraw/zinc/21/30/21/377213021.db2.gz	MARJWCKTODJQNI-KRWDZBQOSA-N	-1	2	341.371	-0.152	20	30		EBEDLM
CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC001260403484	812832744	/nfs/dbraw/zinc/83/27/44/812832744.db2.gz	IDVQXRWPPUFMMB-VIFPVBQESA-N	-1	2	328.302	-0.176	20	30		EBEDLM
CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC001192743788	834725210	/nfs/dbraw/zinc/72/52/10/834725210.db2.gz	UAALEBVPDLRPGK-LLVKDONJSA-N	-1	2	342.329	-0.116	20	30		EBEDLM
N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000831092120	583976286	/nfs/dbraw/zinc/97/62/86/583976286.db2.gz	QAYPKOZPRWXOMZ-QMMMGPOBSA-N	-1	2	344.287	-0.236	20	30		EBEDLM
CCOC(=O)[C@H](C#N)NS(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC001192743789	834725687	/nfs/dbraw/zinc/72/56/87/834725687.db2.gz	UAALEBVPDLRPGK-NSHDSACASA-N	-1	2	342.329	-0.116	20	30		EBEDLM
C=CCN(CC(=O)[O-])S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000548561997	380216187	/nfs/dbraw/zinc/21/61/87/380216187.db2.gz	GAPJLRRYFIEUCK-UHFFFAOYSA-N	-1	2	340.317	-0.303	20	30		EBEDLM
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nc2nc[nH]c21	ZINC001227071375	811902643	/nfs/dbraw/zinc/90/26/43/811902643.db2.gz	XBGXKEILNFASSY-ZETCQYMHSA-N	-1	2	330.322	-0.104	20	30		EBEDLM
Cn1c(=O)[nH]c(N2CC[C@@](C(=O)[O-])(C(F)(F)F)C2)c(C#N)c1=O	ZINC001571203031	962385071	/nfs/dbraw/zinc/38/50/71/962385071.db2.gz	UIWPTKUUFSHALB-LLVKDONJSA-N	-1	2	332.238	-0.211	20	30		EBEDLM
C=CCOC[C@H](NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1)C(=O)[O-]	ZINC001573369718	963101579	/nfs/dbraw/zinc/10/15/79/963101579.db2.gz	YEHQJVKOMPQGAD-NSHDSACASA-N	-1	2	348.315	-0.348	20	30		EBEDLM
CN(C(=O)Cn1c(=O)[nH]cc(C#N)c1=O)c1ccccc1C(=O)[O-]	ZINC001598039694	990267325	/nfs/dbraw/zinc/26/73/25/990267325.db2.gz	AUYXKGRPTZLIIO-UHFFFAOYSA-N	-1	2	328.284	-0.231	20	30		EBEDLM
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nc2ncn(C)c21	ZINC001228675048	811992811	/nfs/dbraw/zinc/99/28/11/811992811.db2.gz	RDXJMIJLBZSUEB-MRVPVSSYSA-N	-1	2	344.349	-0.093	20	30		EBEDLM
O=C1[N-]C(=O)/C(=N\NC(=S)NCCc2cccs2)C(=O)N1	ZINC000814217624	583704944	/nfs/dbraw/zinc/70/49/44/583704944.db2.gz	KHESBOQLKNCQOB-UHFFFAOYSA-N	-1	2	325.375	-0.523	20	30		EBEDLM
O=C1[N-]C(=O)/C(=N/NC(=S)NCCc2cccs2)C(=O)N1	ZINC000814217624	583704947	/nfs/dbraw/zinc/70/49/47/583704947.db2.gz	KHESBOQLKNCQOB-UHFFFAOYSA-N	-1	2	325.375	-0.523	20	30		EBEDLM
N#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)c2cc(=O)[nH]c(C3CC3)n2)C1	ZINC001481703510	1126042381	/nfs/dbraw/zinc/04/23/81/1126042381.db2.gz	QHWPQJAMNXASMH-LLVKDONJSA-N	-1	2	344.375	-0.497	20	30		EBEDLM
C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H]1CCCN(Cc2nc(=O)n(C)[nH]2)C1	ZINC001007518765	726795451	/nfs/dbraw/zinc/79/54/51/726795451.db2.gz	CWYZGMZJIHVLRR-KBPBESRZSA-N	-1	2	346.435	-0.713	20	30		EBEDLM
Cn1c(=O)[nH]c(NC[C@H]2CCC3(CC(C(=O)[O-])C3)O2)c(C#N)c1=O	ZINC001594516066	955416627	/nfs/dbraw/zinc/41/66/27/955416627.db2.gz	UOBBLZVLSXQHJV-OSPBMLLASA-N	-1	2	334.332	-0.230	20	30		EBEDLM
C#CCC1(C(=O)N2CC[C@@H]([NH2+]Cc3nc(=O)n(C)[nH]3)C2)CCOCC1	ZINC001183199839	833282717	/nfs/dbraw/zinc/28/27/17/833282717.db2.gz	HJKLXHXDLNSCKB-CYBMUJFWSA-N	-1	2	347.419	-0.381	20	30		EBEDLM
COC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)CC#N)cc1	ZINC001192982718	834776664	/nfs/dbraw/zinc/77/66/64/834776664.db2.gz	VNPLJYUCYWEWDT-UHFFFAOYSA-N	-1	2	333.347	-0.003	20	30		EBEDLM
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CN1CCN(C(=O)[O-])CC1=O	ZINC000831030472	583974955	/nfs/dbraw/zinc/97/49/55/583974955.db2.gz	AIAZWXDGWJJAME-SECBINFHSA-N	-1	2	333.304	-0.866	20	30		EBEDLM
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)CN1CCN(C(=O)[O-])CC1=O	ZINC000831030473	583975201	/nfs/dbraw/zinc/97/52/01/583975201.db2.gz	AIAZWXDGWJJAME-VIFPVBQESA-N	-1	2	333.304	-0.866	20	30		EBEDLM
N#Cc1ccc(S(=O)(=O)Nc2noc(CCNC(=O)[O-])n2)cn1	ZINC000833976076	584021755	/nfs/dbraw/zinc/02/17/55/584021755.db2.gz	CLSIAYGXAHFMBU-UHFFFAOYSA-N	-1	2	338.305	-0.053	20	30		EBEDLM
Cc1nc[nH]c(=O)c1C(=O)NC[C@H]1CCCC[N@@H+]1CC(=O)NCC#N	ZINC001491220804	1130364020	/nfs/dbraw/zinc/36/40/20/1130364020.db2.gz	CKMKFCGVQKGXLB-GFCCVEGCSA-N	-1	2	346.391	-0.285	20	30		EBEDLM
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nc2nccnc21	ZINC001226988933	811895347	/nfs/dbraw/zinc/89/53/47/811895347.db2.gz	CDTAERFPDSJYPI-MRVPVSSYSA-N	-1	2	342.333	-0.037	20	30		EBEDLM
C#CC[NH+]1CCN(c2nnc(CCc3nn[nH]n3)n2CC(C)C)CC1	ZINC001344848425	843339622	/nfs/dbraw/zinc/33/96/22/843339622.db2.gz	PDDFMSBZLVUWMM-UHFFFAOYSA-N	-1	2	343.439	-0.012	20	30		EBEDLM
O=C1N=C(N[NH+]=Cc2c(N3CCOCC3)nc3ccccn32)NC1=O	ZINC000765594887	583284755	/nfs/dbraw/zinc/28/47/55/583284755.db2.gz	YDWNROMDRLWFHI-UHFFFAOYSA-N	-1	2	341.331	-0.893	20	30		EBEDLM
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nc2nccnc21	ZINC001226988934	811894657	/nfs/dbraw/zinc/89/46/57/811894657.db2.gz	CDTAERFPDSJYPI-QMMMGPOBSA-N	-1	2	342.333	-0.037	20	30		EBEDLM
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nc2ncn(C)c21	ZINC001228675049	811993136	/nfs/dbraw/zinc/99/31/36/811993136.db2.gz	RDXJMIJLBZSUEB-QMMMGPOBSA-N	-1	2	344.349	-0.093	20	30		EBEDLM
COC(=O)c1cc(Cn2c(=O)[nH]cc(C#N)c2=O)cc(C(=O)[O-])c1	ZINC001598936065	997868735	/nfs/dbraw/zinc/86/87/35/997868735.db2.gz	LQKAHYBQMCHGFF-UHFFFAOYSA-N	-1	2	329.268	-0.059	20	30		EBEDLM
Cc1nc[nH]c(=O)c1C(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)NCC#N	ZINC001491220805	1130363886	/nfs/dbraw/zinc/36/38/86/1130363886.db2.gz	CKMKFCGVQKGXLB-LBPRGKRZSA-N	-1	2	346.391	-0.285	20	30		EBEDLM
C=CCOC[C@@H](NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1)C(=O)[O-]	ZINC001573369717	963101834	/nfs/dbraw/zinc/10/18/34/963101834.db2.gz	YEHQJVKOMPQGAD-LLVKDONJSA-N	-1	2	348.315	-0.348	20	30		EBEDLM
N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000831092116	583976292	/nfs/dbraw/zinc/97/62/92/583976292.db2.gz	QAYPKOZPRWXOMZ-MRVPVSSYSA-N	-1	2	344.287	-0.236	20	30		EBEDLM
COCC#CC[N@@H+]1C[C@H]2OCCN(C(=O)c3cnc[nH]c3=O)[C@H]2C1	ZINC001218146788	810478391	/nfs/dbraw/zinc/47/83/91/810478391.db2.gz	FSTVFFDAGXLMFL-UONOGXRCSA-N	-1	2	332.360	-0.643	20	30		EBEDLM
Cn1c(=O)[nH]c(NC[C@@H]2CCC3(CC(C(=O)[O-])C3)O2)c(C#N)c1=O	ZINC001594516070	955416745	/nfs/dbraw/zinc/41/67/45/955416745.db2.gz	UOBBLZVLSXQHJV-WWNCPBBQSA-N	-1	2	334.332	-0.230	20	30		EBEDLM
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1[nH]c(=O)nc2nc[nH]c21	ZINC001227071374	811903263	/nfs/dbraw/zinc/90/32/63/811903263.db2.gz	XBGXKEILNFASSY-SSDOTTSWSA-N	-1	2	330.322	-0.104	20	30		EBEDLM
CCOC(=O)[C@@H](C#N)NS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC001260403483	812832561	/nfs/dbraw/zinc/83/25/61/812832561.db2.gz	IDVQXRWPPUFMMB-SECBINFHSA-N	-1	2	328.302	-0.176	20	30		EBEDLM
C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1CCCN(Cc2nc(=O)n(C)[nH]2)C1	ZINC001007518766	726795469	/nfs/dbraw/zinc/79/54/69/726795469.db2.gz	CWYZGMZJIHVLRR-KGLIPLIRSA-N	-1	2	346.435	-0.713	20	30		EBEDLM
C#CC[NH+]1CCN(c2nnc(CCc3nn[nH]n3)n2CC2CC2)CC1	ZINC001346067381	843475902	/nfs/dbraw/zinc/47/59/02/843475902.db2.gz	XTDDIZHYQMXCQC-UHFFFAOYSA-N	-1	2	341.423	-0.258	20	30		EBEDLM
O=C(C#CC1CC1)N1CC[C@H](NC(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC000938313787	652191817	/nfs/dbraw/zinc/19/18/17/652191817.db2.gz	BDBLZBDHVXIBMP-NSHDSACASA-N	-1	2	340.343	-0.838	20	30		EBEDLM
O=C1[N-]C(=O)/C(=N\NC(=S)NCc2ccc3c(c2)OCO3)C(=O)N1	ZINC000814215731	583705051	/nfs/dbraw/zinc/70/50/51/583705051.db2.gz	UDOVVUDBTSDIBD-UHFFFAOYSA-N	-1	2	349.328	-0.899	20	30		EBEDLM
O=C1[N-]C(=O)/C(=N/NC(=S)NCc2ccc3c(c2)OCO3)C(=O)N1	ZINC000814215731	583705054	/nfs/dbraw/zinc/70/50/54/583705054.db2.gz	UDOVVUDBTSDIBD-UHFFFAOYSA-N	-1	2	349.328	-0.899	20	30		EBEDLM
C#CCN1C(=O)COCC12C[NH+](Cc1ccc(-c3nn[nH]n3)cc1)C2	ZINC001272973414	816563193	/nfs/dbraw/zinc/56/31/93/816563193.db2.gz	AILIMHJYZUXNAG-UHFFFAOYSA-N	-1	2	338.371	-0.087	20	30		EBEDLM
Cn1c(=O)[nH]c(N2CC[C@](C(=O)[O-])(C(F)(F)F)C2)c(C#N)c1=O	ZINC001571203034	962385732	/nfs/dbraw/zinc/38/57/32/962385732.db2.gz	UIWPTKUUFSHALB-NSHDSACASA-N	-1	2	332.238	-0.211	20	30		EBEDLM