smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CN=Nc2cnc3ccccc3n2)c(Cl)c1[O-]	ZINC000103258034	204070869	/nfs/dbraw/zinc/07/08/69/204070869.db2.gz	PNMCSRMZVNOFKW-UFWORHAWSA-N	-1	3	328.759	3.443	1	30		EGEFHM
C[C@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N[O-]	ZINC000103176986	204065094	/nfs/dbraw/zinc/06/50/94/204065094.db2.gz	YNKQCIFRPIJGEK-QMMMGPOBSA-N	-1	3	343.166	3.453	1	30		EGEFHM
NC1=C(C(=O)c2ccccc2)[C@@H](c2cccnc2)c2ccc([O-])cc2O1	ZINC000103253042	204069532	/nfs/dbraw/zinc/06/95/32/204069532.db2.gz	CYJMARWTOIZZRP-SFHVURJKSA-N	-1	3	344.370	3.365	1	30		EGEFHM
CCC1=NC(N/N=C/c2ccccc2[O-])=N/C1=C\c1ccccc1O	ZINC000102982150	204057962	/nfs/dbraw/zinc/05/79/62/204057962.db2.gz	WUELVZCJQURQGP-ULQIOQDBSA-N	-1	3	334.379	3.283	1	30		EGEFHM
O=C1CCCC2=C1[C@H](c1cc3ccccc3[n-]c1=S)NC(=O)N2	ZINC000103283174	204072349	/nfs/dbraw/zinc/07/23/49/204072349.db2.gz	LDEJJYYZOOPTKZ-HNNXBMFYSA-N	-1	3	325.393	3.258	1	30		EGEFHM
CCCC[C@H](CC(=O)N[O-])S(=O)(=O)c1ccc2ccccc2c1	ZINC000013808910	581092662	/nfs/dbraw/zinc/09/26/62/581092662.db2.gz	YPLGVMIJHPJLRA-OAHLLOKOSA-N	-1	3	335.425	3.068	1	30		EGEFHM
O=C(CCCCCCNC(=O)c1cc2cc(Cl)ccc2o1)N[O-]	ZINC000013490071	581101951	/nfs/dbraw/zinc/10/19/51/581101951.db2.gz	NXOIUEIVRYARFG-UHFFFAOYSA-N	-1	3	338.791	3.272	1	30		EGEFHM
N#Cc1ccc(Nc2nccc(/C(=N\[O-])c3cccc(F)c3)n2)cc1	ZINC000049110108	213987651	/nfs/dbraw/zinc/98/76/51/213987651.db2.gz	CBCQPVSYJKZTDV-ULJHMMPZSA-N	-1	3	333.326	3.458	1	30		EGEFHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccccc1	ZINC000101684039	219156364	/nfs/dbraw/zinc/15/63/64/219156364.db2.gz	QHKUIFVXVNUYHH-VLURKWGBSA-N	-1	3	339.351	3.098	1	30		EGEFHM
N#Cc1ccc(Nc2nc(Cc3c(F)cccc3F)cc(=O)[n-]2)cc1	ZINC000073313799	216376987	/nfs/dbraw/zinc/37/69/87/216376987.db2.gz	OEDCZGQYBVMDJM-UHFFFAOYSA-N	-1	3	338.317	3.254	1	30		EGEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cccnn2)cc1	ZINC000103251620	219275742	/nfs/dbraw/zinc/27/57/42/219275742.db2.gz	BHXISYYBPBULKV-GUDVDZBRSA-N	-1	3	331.375	3.146	1	30		EGEFHM
Cc1cn(/C(=N\[O-])c2cccnc2Oc2c(F)cccc2F)cn1	ZINC000072184476	216066969	/nfs/dbraw/zinc/06/69/69/216066969.db2.gz	NLKGMLZPHDCNHR-QNGOZBTKSA-N	-1	3	330.294	3.341	1	30		EGEFHM
Cn1ccnc1-c1ccc([C@H]2[C@H](C(=O)N[O-])[C@@H]2c2ccccc2)cc1	ZINC000103251633	219275273	/nfs/dbraw/zinc/27/52/73/219275273.db2.gz	GBGPACXMYDEVFM-KZNAEPCWSA-N	-1	3	333.391	3.090	1	30		EGEFHM
CCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000013328091	560214384	/nfs/dbraw/zinc/21/43/84/560214384.db2.gz	DLBQFLWCDFTEQG-HNNXBMFYSA-N	-1	3	344.363	3.081	1	30	biogenic,in-vitro	EGEFHM
CCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000013328091	560214385	/nfs/dbraw/zinc/21/43/85/560214385.db2.gz	DLBQFLWCDFTEQG-HNNXBMFYSA-N	-1	3	344.363	3.081	1	30	biogenic,in-vitro	EGEFHM
CC1(C)Oc2c(C(=O)/C=C/c3ccc(O)cc3)ccc([O-])c2C[C@@H]1O	ZINC000015216728	560229418	/nfs/dbraw/zinc/22/94/18/560229418.db2.gz	UGEVDAKDRYGXKU-YXOJNZSOSA-N	-1	3	340.375	3.068	1	30	biogenic,in-vitro	EGEFHM
O=C(N[O-])[C@H](NCc1cccc(C(F)(F)F)c1)c1ccccc1F	ZINC000028765862	581096418	/nfs/dbraw/zinc/09/64/18/581096418.db2.gz	BANNGSDJUNVCOQ-CQSZACIVSA-N	-1	3	342.292	3.181	1	30		EGEFHM
C/C(=N\NC(=S)Nc1ncc(C2CCC2)o1)c1ccccc1[O-]	ZINC000035995522	213054580	/nfs/dbraw/zinc/05/45/80/213054580.db2.gz	GPWDAZGNLCPQLR-VXLYETTFSA-N	-1	3	330.413	3.358	1	30		EGEFHM
COc1cc(/C(=N/[O-])c2ccc3c(ccn3C)c2)cc(OC)c1OC	ZINC000040380629	213294896	/nfs/dbraw/zinc/29/48/96/213294896.db2.gz	VMIPKDPPBRDGPN-CZIZESTLSA-N	-1	3	340.379	3.431	1	30		EGEFHM
COc1ccc(N2C(=O)c3c(c([O-])cc(OC)c3C)[C@H]2CC=O)cc1	ZINC000028950947	212644989	/nfs/dbraw/zinc/64/49/89/212644989.db2.gz	IWAVQFPSVHLEGJ-CQSZACIVSA-N	-1	3	341.363	3.008	1	30		EGEFHM
CCCN([O-])C(=O)c1cc2ccn(Cc3ccc(F)cc3)c2cn1	ZINC000035812559	213050342	/nfs/dbraw/zinc/05/03/42/213050342.db2.gz	DDPNLUCBQHSHLI-UHFFFAOYSA-N	-1	3	327.359	3.465	1	30		EGEFHM
COc1cc2c(c([O-])c1CC=C(C)CC(=O)C=C(C)C)COC2=O	ZINC000015273798	571738978	/nfs/dbraw/zinc/73/89/78/571738978.db2.gz	IDSCVDJWBRGNKG-LFYBBSHMSA-N	-1	3	330.380	3.485	1	30	endogenous,in-man	EGEFHM
CN(/N=C/c1c([O-])ccc2ccccc12)S(=O)(=O)c1ccccc1	ZINC000103190147	219267730	/nfs/dbraw/zinc/26/77/30/219267730.db2.gz	JOBKRGVKGRWJAH-CPNJWEJPSA-N	-1	3	340.404	3.200	1	30		EGEFHM
O=c1oc2ccccc2cc1-c1nnc(/N=C/c2ccc([O-])cc2)o1	ZINC000098083667	219080828	/nfs/dbraw/zinc/08/08/28/219080828.db2.gz	DRLIPRVOYFRVPC-VXLYETTFSA-N	-1	3	333.303	3.299	1	30		EGEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2ncc(F)cn2)c1	ZINC000103251632	219275567	/nfs/dbraw/zinc/27/55/67/219275567.db2.gz	HTJUXGFUOHWOLU-KZNAEPCWSA-N	-1	3	349.365	3.285	1	30		EGEFHM
CCCC[C@@H](CC(=O)N[O-])S(=O)(=O)c1ccc2ccccc2c1	ZINC000013808908	581092650	/nfs/dbraw/zinc/09/26/50/581092650.db2.gz	YPLGVMIJHPJLRA-HNNXBMFYSA-N	-1	3	335.425	3.068	1	30		EGEFHM
O=C(c1ccn(-c2ccc([N+](=O)[O-])c(/C=N/[O-])c2)c1)c1ccccc1	ZINC000169311963	226240726	/nfs/dbraw/zinc/24/07/26/226240726.db2.gz	ZMOAHXRYZNHGKA-YBFXNURJSA-N	-1	3	335.319	3.425	1	30		EGEFHM
O=C1CCCC2=C1[C@@H](c1cc3ccccc3[n-]c1=S)NC(=O)N2	ZINC000103283170	219282183	/nfs/dbraw/zinc/28/21/83/219282183.db2.gz	LDEJJYYZOOPTKZ-OAHLLOKOSA-N	-1	3	325.393	3.258	1	30		EGEFHM
COc1cc(OC)c(/C=C2\Oc3cccc([O-])c3C2=O)c(OC)c1	ZINC000072106666	216009373	/nfs/dbraw/zinc/00/93/73/216009373.db2.gz	FMSHJXCFSGFXRE-SXGWCWSVSA-N	-1	3	328.320	3.034	1	30		EGEFHM
CC(C)CCc1c(OCCCCC(=O)N[O-])ccc2c1OC(=O)CC2	ZINC000072181084	203182832	/nfs/dbraw/zinc/18/28/32/203182832.db2.gz	PGKHQKXYZJECTA-UHFFFAOYSA-N	-1	3	349.427	3.181	1	30		EGEFHM
CC1=C2C(=O)c3ccccc3C([O-])=C2C[C@@H](N2CCCCCC2=O)O1	ZINC000073294500	203262940	/nfs/dbraw/zinc/26/29/40/203262940.db2.gz	RXRDFYUMBDLZGP-RDJZCZTQSA-N	-1	3	339.391	3.105	1	30		EGEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)NCc1cccc(-c2ccccc2)c1	ZINC000035269818	202292763	/nfs/dbraw/zinc/29/27/63/202292763.db2.gz	QJSRLRIQQRHWNE-SFHVURJKSA-N	-1	3	340.423	3.138	1	30		EGEFHM
[O-]/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1	ZINC000034577910	132388136	/nfs/dbraw/zinc/38/81/36/132388136.db2.gz	RNLQMKBRFVLIFI-HEHNFIMWSA-N	-1	3	344.846	3.126	1	30		EGEFHM
CC(C)CCc1c(OCCCCC(=O)N[O-])ccc2ccc(=O)oc21	ZINC000072179475	216066071	/nfs/dbraw/zinc/06/60/71/216066071.db2.gz	ZMPNJWYNAAHQCV-UHFFFAOYSA-N	-1	3	347.411	3.436	1	30		EGEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cncnc2)cc1	ZINC000103251624	219275730	/nfs/dbraw/zinc/27/57/30/219275730.db2.gz	RUTKLVXFAATEKA-GUDVDZBRSA-N	-1	3	331.375	3.146	1	30		EGEFHM
Cc1c[nH]c(-c2ccc([C@H]3[C@H](C(=O)N[O-])[C@@H]3c3ccccc3)cc2)n1	ZINC000103251635	219275374	/nfs/dbraw/zinc/27/53/74/219275374.db2.gz	WYVIUYWRSQDWCQ-KZNAEPCWSA-N	-1	3	333.391	3.388	1	30		EGEFHM
COCCn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2ccncc2)n1	ZINC000040424153	213303041	/nfs/dbraw/zinc/30/30/41/213303041.db2.gz	VUXHDBFZTVRSRN-FCDQGJHFSA-N	-1	3	348.406	3.383	1	30		EGEFHM
CC(C)C[C@@H](C(=O)N[O-])C(=O)NCc1cccc(-c2ccccc2)c1	ZINC000035269821	213016447	/nfs/dbraw/zinc/01/64/47/213016447.db2.gz	QJSRLRIQQRHWNE-GOSISDBHSA-N	-1	3	340.423	3.138	1	30		EGEFHM
CCCCS(=O)(=O)Nc1ccc2c(c1)/C(=N\[O-])c1ccccc1-2	ZINC000102936423	219242726	/nfs/dbraw/zinc/24/27/26/219242726.db2.gz	UICFBGNGAIMXNF-ZCXUNETKSA-N	-1	3	330.409	3.435	1	30		EGEFHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccccc1	ZINC000101684035	219155719	/nfs/dbraw/zinc/15/57/19/219155719.db2.gz	QHKUIFVXVNUYHH-LVLBFHFTSA-N	-1	3	339.351	3.098	1	30		EGEFHM
Cc1ccc2nc(NC(=O)CCCCCCC(=O)N[O-])sc2c1	ZINC000073402763	216384445	/nfs/dbraw/zinc/38/44/45/216384445.db2.gz	PZSZNTMUTACLMK-UHFFFAOYSA-N	-1	3	335.429	3.389	1	30		EGEFHM
O=c1oc2ccccc2cc1-c1nnc(/N=C/c2cccc([O-])c2)o1	ZINC000098085721	219081261	/nfs/dbraw/zinc/08/12/61/219081261.db2.gz	LWVZVMBNNAGZMD-VXLYETTFSA-N	-1	3	333.303	3.299	1	30		EGEFHM
O=C(CCCCCN1c2ccccc2Nc2ccccc2C1=O)N[O-]	ZINC000036475901	213099542	/nfs/dbraw/zinc/09/95/42/213099542.db2.gz	DQKFCIDCLSWKGA-UHFFFAOYSA-N	-1	3	339.395	3.456	1	30		EGEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncccn2)cc1	ZINC000103251628	219275672	/nfs/dbraw/zinc/27/56/72/219275672.db2.gz	OXSICLGZGMRVMF-KZNAEPCWSA-N	-1	3	331.375	3.146	1	30		EGEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2	ZINC000103251551	219275174	/nfs/dbraw/zinc/27/51/74/219275174.db2.gz	MMWFLIBCIOFXBI-BZUAXINKSA-N	-1	3	345.782	3.114	1	30		EGEFHM
NC1=C(C(=O)c2ccccc2)[C@H](c2cccnc2)c2ccc([O-])cc2O1	ZINC000103253044	219277148	/nfs/dbraw/zinc/27/71/48/219277148.db2.gz	CYJMARWTOIZZRP-GOSISDBHSA-N	-1	3	344.370	3.365	1	30		EGEFHM
COc1cc(/C(=N\[O-])c2ccc3c(ccn3C)c2)cc(OC)c1OC	ZINC000101664844	219154204	/nfs/dbraw/zinc/15/42/04/219154204.db2.gz	VMIPKDPPBRDGPN-ZZEZOPTASA-N	-1	3	340.379	3.431	1	30		EGEFHM
CCC(=O)c1c([O-])n(O)c2cc(NC(=O)c3cccs3)ccc21	ZINC000103238415	219273383	/nfs/dbraw/zinc/27/33/83/219273383.db2.gz	HKTKILNPKQFCMH-OWBHPGMISA-N	-1	3	330.365	3.415	1	30		EGEFHM
O=C1CCCC2=C1[C@H](c1cc3ccccc3[n-]c1=S)NC(=S)N2	ZINC000103283181	219282243	/nfs/dbraw/zinc/28/22/43/219282243.db2.gz	WFGITHNJTKVIAD-HNNXBMFYSA-N	-1	3	341.461	3.423	1	30		EGEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1	ZINC000095920826	218450213	/nfs/dbraw/zinc/45/02/13/218450213.db2.gz	QHCRWOYXPXJUJS-KZNAEPCWSA-N	-1	3	349.365	3.285	1	30	in-vitro	EGEFHM
C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N[O-]	ZINC000103176988	219265870	/nfs/dbraw/zinc/26/58/70/219265870.db2.gz	YNKQCIFRPIJGEK-MRVPVSSYSA-N	-1	3	343.166	3.453	1	30		EGEFHM
O=C1CCCC2=C1[C@@H](c1cc3ccccc3[n-]c1=S)NC(=S)N2	ZINC000103283178	219282126	/nfs/dbraw/zinc/28/21/26/219282126.db2.gz	WFGITHNJTKVIAD-OAHLLOKOSA-N	-1	3	341.461	3.423	1	30		EGEFHM