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+]([O-])c1ccc([O-])c(CN[C@H](Cn2cncn2)c2ccccc2)c1	ZINC000077404543	202392824	/nfs/dbraw/zinc/39/28/24/202392824.db2.gz	AAJIUKPGXKPSAG-MRXNPFEDSA-N	-1	3	339.355	2.423	40	10		EECBHM
O=c1cc(CN2CCC[C@H](n3cccn3)C2)c2cc(O)c([O-])cc2o1	ZINC000097376410	463356781	/nfs/dbraw/zinc/35/67/81/463356781.db2.gz	POFCRJLGZWCONL-ZDUSSCGKSA-N	-1	3	341.367	2.238	40	10		EECBHM
CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2[O-])S1	ZINC000408763176	466683184	/nfs/dbraw/zinc/68/31/84/466683184.db2.gz	NZYZPJXSDRQMGE-YHYXMXQVSA-N	-1	3	341.186	2.261	40	10		EECBHM
O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)C1(O)CCC1	ZINC000225403066	464156982	/nfs/dbraw/zinc/15/69/82/464156982.db2.gz	IWXBUXFQCUOZIK-AWEZNQCLSA-N	-1	3	338.835	2.041	40	10		EECBHM
[O-]c1ccc(Cl)cc1[C@H](Nn1cnnc1)c1ccc(O)cc1O	ZINC000006321277	210617985	/nfs/dbraw/zinc/61/79/85/210617985.db2.gz	IKYDHHUYAHNMBD-OAHLLOKOSA-N	-1	3	332.747	2.381	40	10		EECBHM
COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(Br)ccc1[O-]	ZINC000000573237	462571158	/nfs/dbraw/zinc/57/11/58/462571158.db2.gz	MTYKIWAPBXFVBW-POHAHGRESA-N	-1	3	338.157	2.115	40	10		EECBHM
O=C([N-]N1C(=O)/C(=C\c2ccccn2)SC1=S)c1cccnc1	ZINC000008643072	462790558	/nfs/dbraw/zinc/79/05/58/462790558.db2.gz	APIRADQKQPHJOJ-XYOKQWHBSA-N	-1	3	342.405	2.023	40	10		EECBHM
Cc1nc2c(c(=O)[n-]1)CN(Cc1ccc(N3CCCC3)c(F)c1)CC2	ZINC000012117858	462843199	/nfs/dbraw/zinc/84/31/99/462843199.db2.gz	USDIVPOSMXLJKM-UHFFFAOYSA-N	-1	3	342.418	2.376	40	10		EECBHM
O=C([N-]N1C(=O)/C(=C\c2cccnc2)SC1=S)c1cccnc1	ZINC000008643073	462790943	/nfs/dbraw/zinc/79/09/43/462790943.db2.gz	GWTCCPYRIPWOGP-KPKJPENVSA-N	-1	3	342.405	2.023	40	10		EECBHM
CN1C(=O)C(=Cc2c([O-])ccc3ccccc32)C(=O)N(C)C1=S	ZINC000059139158	463640051	/nfs/dbraw/zinc/64/00/51/463640051.db2.gz	IKURZIHEUYEGPE-UHFFFAOYSA-N	-1	3	326.377	2.144	40	10		EECBHM
CCN(CC)c1ccc(CN2CCc3nc(C)[n-]c(=O)c3C2)cc1	ZINC000072389561	216189521	/nfs/dbraw/zinc/18/95/21/216189521.db2.gz	QEBCEXQINSRWNI-UHFFFAOYSA-N	-1	3	326.444	2.483	40	10		EECBHM
CCOc1cc(Br)cc(C=C2SC(N)=NC2=O)c1[O-]	ZINC000006600342	257866042	/nfs/dbraw/zinc/86/60/42/257866042.db2.gz	MEFITPJMRLTSFT-RUDMXATFSA-N	-1	3	343.202	2.482	40	10		EECBHM
COc1cc(-c2cc(-c3cccc(O)c3[O-])nn2CCO)ccc1O	ZINC000257341171	463785349	/nfs/dbraw/zinc/78/53/49/463785349.db2.gz	ZJCOKDNADZOXQI-UHFFFAOYSA-N	-1	3	342.351	2.335	40	10		EECBHM
Cn1c2ccccc2c([O-])c(C(=O)C[C@H]([NH3+])c2ccccc2[O-])c1=O	ZINC000005670044	462666542	/nfs/dbraw/zinc/66/65/42/462666542.db2.gz	VQFSVOQFPYIEPP-ZDUSSCGKSA-N	-1	3	338.363	2.223	40	10		EECBHM
Cn1cc([C@H](NC(=O)c2cccc(O)c2[O-])c2ccc(F)cc2)cn1	ZINC000193168265	465027870	/nfs/dbraw/zinc/02/78/70/465027870.db2.gz	XGWKFRHBUFDRKY-MRXNPFEDSA-N	-1	3	341.342	2.490	40	10		EECBHM
O=[N+]([O-])c1ccc([O-])c(CN[C@@H](Cn2cncn2)c2ccccc2)c1	ZINC000077404545	202392619	/nfs/dbraw/zinc/39/26/19/202392619.db2.gz	AAJIUKPGXKPSAG-INIZCTEOSA-N	-1	3	339.355	2.423	40	10		EECBHM
[O-]c1ccc(Cl)cc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCO	ZINC000068561748	215318575	/nfs/dbraw/zinc/31/85/75/215318575.db2.gz	VGTOOJOXWVFLSS-LSDHHAIUSA-N	-1	3	349.843	2.405	40	10		EECBHM
Cn1c2ccccc2c([O-])c(C(=O)C[C@@H]([NH3+])c2ccccc2[O-])c1=O	ZINC000005670048	462666432	/nfs/dbraw/zinc/66/64/32/462666432.db2.gz	VQFSVOQFPYIEPP-CYBMUJFWSA-N	-1	3	338.363	2.223	40	10		EECBHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OC	ZINC000409024015	466684834	/nfs/dbraw/zinc/68/48/34/466684834.db2.gz	GZVXYADVJIAMRE-WDZFZDKYSA-N	-1	3	340.788	2.464	40	10		EECBHM
C[C@@H](NC(=O)c1cccc(O)c1[O-])C1CCN(CC(F)(F)F)CC1	ZINC000194652671	463902955	/nfs/dbraw/zinc/90/29/55/463902955.db2.gz	SQXBHFLAFDXPLQ-SNVBAGLBSA-N	-1	3	346.349	2.490	40	10		EECBHM
COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c([O-])c1OC)C2=O	ZINC000006070308	277390585	/nfs/dbraw/zinc/39/05/85/277390585.db2.gz	CFLNHFUPWNRWJA-UHFFFAOYSA-N	-1	3	344.319	2.207	40	10	biogenic,in-vitro	EECBHM
O=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccccc1[O-]	ZINC000005552819	462663302	/nfs/dbraw/zinc/66/33/02/462663302.db2.gz	SIBQZZWTZOTEAI-WQLSENKSSA-N	-1	3	345.405	2.267	40	10		EECBHM
[O-]c1ccccc1CN1C[C@H](O)C[C@H]1c1nc(-c2ccncc2)no1	ZINC000015674452	462960155	/nfs/dbraw/zinc/96/01/55/462960155.db2.gz	QTNFQMHBSNZUNP-CABCVRRESA-N	-1	3	338.367	2.145	40	10	biogenic,in-vitro	EECBHM
O=c1[n-]c(-c2cccnc2)nc2c1CCN(Cc1ccccc1O)C2	ZINC000012666128	462861646	/nfs/dbraw/zinc/86/16/46/462861646.db2.gz	QUYGOMPLCHRGBD-UHFFFAOYSA-N	-1	3	334.379	2.096	40	10		EECBHM
N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SC(N3CCCC3)=NN21	ZINC000041085003	295023413	/nfs/dbraw/zinc/02/34/13/295023413.db2.gz	QXMGAVSTLZIDLI-NAXSCAEVSA-N	-1	3	341.396	2.065	40	10		EECBHM
Cc1[nH]c(=O)[nH]c(=O)c1CN(C)Cc1cc(Cl)cc(Cl)c1[O-]	ZINC000001686480	462585267	/nfs/dbraw/zinc/58/52/67/462585267.db2.gz	PKDUMHGJDDHOCT-UHFFFAOYSA-N	-1	3	344.198	2.016	40	10		EECBHM
CCN1CCCc2cc(CN3CCc4nc(C)[n-]c(=O)c4C3)ccc21	ZINC000012222131	462847099	/nfs/dbraw/zinc/84/70/99/462847099.db2.gz	WQLCIVPPBPNMHL-UHFFFAOYSA-N	-1	3	338.455	2.409	40	10		EECBHM
N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SC(c3cccnc3)=NN21	ZINC000000530705	462568686	/nfs/dbraw/zinc/56/86/86/462568686.db2.gz	NVYULHSZSHBGJL-ILZPQDLUSA-N	-1	3	349.375	2.455	40	10		EECBHM
Cc1ccc2cc([O-])cc(C(=O)NN3C(=O)CSC3=S)c2c1	ZINC000028629020	212627922	/nfs/dbraw/zinc/62/79/22/212627922.db2.gz	IGCNNGKALIRFGH-UHFFFAOYSA-N	-1	3	332.406	2.359	40	10		EECBHM
O=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1cccc([O-])c1	ZINC000005552822	462663063	/nfs/dbraw/zinc/66/30/63/462663063.db2.gz	PMADWPIZCGQIBB-WQLSENKSSA-N	-1	3	345.405	2.267	40	10		EECBHM
CN(C)c1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000017333441	462999599	/nfs/dbraw/zinc/99/95/99/462999599.db2.gz	GVMPZSIDOIGWLQ-UHFFFAOYSA-N	-1	3	335.385	2.139	40	10		EECBHM
CN1C(=O)c2ccc(F)cc2O[C@H]2CN(Cc3ccccc3[O-])C[C@H]21	ZINC000514288621	257846728	/nfs/dbraw/zinc/84/67/28/257846728.db2.gz	HQOLPKRKVWDAOP-QAPCUYQASA-N	-1	3	342.370	2.249	40	10	biogenic,in-vitro	EECBHM
Cc1cc2oc(=O)c3c(c2c([O-])c1CN1CCN(C)CC1)CCC3	ZINC000022592043	1352304511	/nfs/dbraw/zinc/30/45/11/1352304511.db2.gz	RFBYUFSYLHWWMB-UHFFFAOYSA-N	-1	3	328.412	2.043	40	10		EECBHM
O=c1cc(CN2CCC[C@@H](n3cccn3)C2)c2cc(O)c([O-])cc2o1	ZINC000097376409	463356888	/nfs/dbraw/zinc/35/68/88/463356888.db2.gz	POFCRJLGZWCONL-CYBMUJFWSA-N	-1	3	341.367	2.238	40	10		EECBHM
[O-]c1ccc(Cl)cc1[C@@H](Nn1cnnc1)c1ccc(O)cc1O	ZINC000006321276	462681637	/nfs/dbraw/zinc/68/16/37/462681637.db2.gz	IKYDHHUYAHNMBD-HNNXBMFYSA-N	-1	3	332.747	2.381	40	10		EECBHM
O=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccc([O-])cc1	ZINC000005552825	462663168	/nfs/dbraw/zinc/66/31/68/462663168.db2.gz	SFQMHPJECWMHHR-WQLSENKSSA-N	-1	3	345.405	2.267	40	10		EECBHM
O=c1[n-]c(N2CCCCC2)nc2c1CCN(Cc1ccccc1O)C2	ZINC000019349360	463017396	/nfs/dbraw/zinc/01/73/96/463017396.db2.gz	OXQYQKFWZFVIMW-UHFFFAOYSA-N	-1	3	340.427	2.024	40	10		EECBHM
COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(N(C)C)cc1	ZINC000113970078	462619890	/nfs/dbraw/zinc/61/98/90/462619890.db2.gz	RCROUNDBSXLTBP-UHFFFAOYSA-N	-1	3	338.404	2.379	40	10		EECBHM
O=c1[n-]c(-c2ccncc2)nc2c1CCN(Cc1ccccc1O)C2	ZINC000012142860	462845998	/nfs/dbraw/zinc/84/59/98/462845998.db2.gz	OAFABPPKBGKRDP-UHFFFAOYSA-N	-1	3	334.379	2.096	40	10		EECBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)S1	ZINC000408729979	466683357	/nfs/dbraw/zinc/68/33/57/466683357.db2.gz	CZEGUGXIPYPMJB-YHYXMXQVSA-N	-1	3	325.733	2.355	40	10		EECBHM
Cn1cc([C@@H](NC(=O)c2cccc(O)c2[O-])c2ccc(F)cc2)cn1	ZINC000193168278	465027787	/nfs/dbraw/zinc/02/77/87/465027787.db2.gz	XGWKFRHBUFDRKY-INIZCTEOSA-N	-1	3	341.342	2.490	40	10		EECBHM
O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)C1(O)CCC1	ZINC000225403110	464157454	/nfs/dbraw/zinc/15/74/54/464157454.db2.gz	IWXBUXFQCUOZIK-CQSZACIVSA-N	-1	3	338.835	2.041	40	10		EECBHM
C[C@H](NC(=O)c1cccc(O)c1[O-])C1CCN(CC(F)(F)F)CC1	ZINC000194652656	463902867	/nfs/dbraw/zinc/90/28/67/463902867.db2.gz	SQXBHFLAFDXPLQ-JTQLQIEISA-N	-1	3	346.349	2.490	40	10		EECBHM
O=c1[n-]c(-c2ccccn2)nc2c1C[N@H+](Cc1ccccc1[O-])CC2	ZINC000019349321	212020099	/nfs/dbraw/zinc/02/00/99/212020099.db2.gz	QVEPLGQUKYSWDJ-UHFFFAOYSA-N	-1	3	334.379	2.096	40	10		EECBHM
O=c1[n-]c(-c2ccccn2)nc2c1C[N@@H+](Cc1ccccc1[O-])CC2	ZINC000019349321	212020101	/nfs/dbraw/zinc/02/01/01/212020101.db2.gz	QVEPLGQUKYSWDJ-UHFFFAOYSA-N	-1	3	334.379	2.096	40	10		EECBHM
CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OC(C)=O	ZINC000408757334	466683159	/nfs/dbraw/zinc/68/31/59/466683159.db2.gz	YQIYLLPUKKNAAJ-ZSOIEALJSA-N	-1	3	348.380	2.117	40	10		EECBHM