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([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000003941808	561689452	/nfs/dbraw/zinc/68/94/52/561689452.db2.gz	XROUNTCRSNMMAO-KRWDZBQOSA-N	-2	3	584.811	1.308	1	10		KDCFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000003941809	561689440	/nfs/dbraw/zinc/68/94/40/561689440.db2.gz	ZABQRLFKWHUGJA-KRWDZBQOSA-N	-2	3	540.360	1.199	1	10		KDCFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000003941810	561689431	/nfs/dbraw/zinc/68/94/31/561689431.db2.gz	HHVOIWMCAIXSEA-KRWDZBQOSA-N	-2	3	631.811	1.150	1	10		KDCFHL
Cc1nc(N=Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1[O-]	ZINC000003995672	561693775	/nfs/dbraw/zinc/69/37/75/561693775.db2.gz	XYBQYEJAMIDMPT-WUKNDPDISA-N	-5	3	511.383	1.426	1	10	in-vivo	KDCFHL
Cc1nc(N=Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1[O-]	ZINC000013555409	561718590	/nfs/dbraw/zinc/71/85/90/561718590.db2.gz	XYBQYEJAMIDMPT-MSUUIHNZSA-N	-5	3	511.383	1.426	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000014115281	561736714	/nfs/dbraw/zinc/73/67/14/561736714.db2.gz	XROUNTCRSNMMAO-QGZVFWFLSA-N	-2	3	584.811	1.308	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000014115293	561736683	/nfs/dbraw/zinc/73/66/83/561736683.db2.gz	ZABQRLFKWHUGJA-QGZVFWFLSA-N	-2	3	540.360	1.199	1	10		KDCFHL
CC(=O)OC[C@@H]1O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1OC(C)=O	ZINC000014684622	560224360	/nfs/dbraw/zinc/22/43/60/560224360.db2.gz	LAOQDEYIAWLOHQ-HYWXBTQMSA-N	-2	3	518.427	1.242	1	10	biogenic,in-vitro	KDCFHL
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CCN(C(=O)c4ccc([O-])c(O)c4)CC3)S[C@H]12	ZINC000026283617	561779398	/nfs/dbraw/zinc/77/93/98/561779398.db2.gz	GACONQISDRLMJT-RSXSOOJNSA-N	-2	3	525.630	1.082	1	10		KDCFHL
CCCCN(CCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccn(CP(=O)([O-])[O-])c(=O)c1)NC(C)=O)C(C)C	ZINC000026674614	561813660	/nfs/dbraw/zinc/81/36/60/561813660.db2.gz	AEEYLQKEDPWZOH-APTRMMRNSA-N	-2	3	599.666	1.105	1	10		KDCFHL
Cc1nc(N=Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(COP(=O)([O-])[O-])c1[O-]	ZINC000027104423	561839580	/nfs/dbraw/zinc/83/95/80/561839580.db2.gz	ZLKOWWRYMZYNDZ-WUKNDPDISA-N	-7	3	593.378	1.223	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@@H](F)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028714191	561954796	/nfs/dbraw/zinc/95/47/96/561954796.db2.gz	WNZTYSHUDOLBNT-MRXNPFEDSA-N	-2	3	527.340	1.865	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714236	561954937	/nfs/dbraw/zinc/95/49/37/561954937.db2.gz	OKMVRVVDHINCBY-MRXNPFEDSA-N	-2	3	571.791	1.974	1	10		KDCFHL
Nc1cc(NC2=NC[C@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Br)cc(Br)c2[O-])c1	ZINC000028714286	561954927	/nfs/dbraw/zinc/95/49/27/561954927.db2.gz	KZZLYROOUGCLNL-QGZVFWFLSA-N	-2	3	628.278	1.293	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000028714289	561954910	/nfs/dbraw/zinc/95/49/10/561954910.db2.gz	HHVOIWMCAIXSEA-QGZVFWFLSA-N	-2	3	631.811	1.150	1	10		KDCFHL
Nc1cc(NC2=NC[C@@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(I)c2[O-])c1	ZINC000028714299	561954997	/nfs/dbraw/zinc/95/49/97/561954997.db2.gz	ANPKMPZUZYQLPH-QGZVFWFLSA-N	-2	3	630.827	1.026	1	10		KDCFHL
CC(=O)N1Cc2c(O)c3c(c([O-])c2[C@H](O[C@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028754734	561955258	/nfs/dbraw/zinc/95/52/58/561955258.db2.gz	QFAIIPWLMWYQLL-IBBOQXOMSA-N	-2	3	578.496	1.836	1	10		KDCFHL
CC(=O)N1Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028754737	561955323	/nfs/dbraw/zinc/95/53/23/561955323.db2.gz	QFAIIPWLMWYQLL-KILRJQPKSA-N	-2	3	578.496	1.836	1	10		KDCFHL
CC(=O)N1Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028755275	561955463	/nfs/dbraw/zinc/95/54/63/561955463.db2.gz	QFAIIPWLMWYQLL-LYVMXSRKSA-N	-2	3	578.496	1.836	1	10		KDCFHL
CC(=O)N1Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028755277	561955500	/nfs/dbraw/zinc/95/55/00/561955500.db2.gz	QFAIIPWLMWYQLL-RISAOWMPSA-N	-2	3	578.496	1.836	1	10		KDCFHL
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000028768528	561960470	/nfs/dbraw/zinc/96/04/70/561960470.db2.gz	YJMXHLDXWCWEAA-LJXAURSXSA-N	-2	3	581.496	1.143	1	10		KDCFHL
C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000028768530	561960453	/nfs/dbraw/zinc/96/04/53/561960453.db2.gz	YJMXHLDXWCWEAA-ORKLNICQSA-N	-2	3	581.496	1.143	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029548755	562030506	/nfs/dbraw/zinc/03/05/06/562030506.db2.gz	PXKNMUUIFRQWIN-VZBJLAIJSA-N	-2	3	689.539	1.356	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029557061	562032293	/nfs/dbraw/zinc/03/22/93/562032293.db2.gz	VOASREXNXKOKBP-BTSSXAPNSA-N	-2	3	623.533	1.749	1	10		KDCFHL
COc1c2c(c([O-])c3c1C(=O)c1c(O)c(C)c([O-])cc1C3=O)-c1c(cc3cnn(C(=N)N)c([O-])c-3c1=O)CC2	ZINC000043120223	562646119	/nfs/dbraw/zinc/64/61/19/562646119.db2.gz	WAZNUZQJDGMWMQ-UHFFFAOYSA-N	-3	3	528.477	1.818	1	10		KDCFHL
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)Oc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000043122179	562646226	/nfs/dbraw/zinc/64/62/26/562646226.db2.gz	MWGFKZGIAGFVOI-LBPRGKRZSA-N	-2	3	516.459	1.957	1	10		KDCFHL
CO[C@@H]1[C@H](O[C@@H]2c3c([O-])c4c(cc3C(=O)[C@@](C)(O)[C@H]2OC)C(=O)c2cccc([O-])c2C4=O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000043300240	562647413	/nfs/dbraw/zinc/64/74/13/562647413.db2.gz	OJKKCGQMPIPJOV-OUTGIWSJSA-N	-2	3	628.583	1.516	1	10		KDCFHL
CO[C@@H]1[C@H](O[C@@H]2c3c([O-])c4c(cc3C(=O)[C@@](C)(O)[C@H]2OC)C(=O)c2cccc([O-])c2C4=O)O[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000043300244	562647416	/nfs/dbraw/zinc/64/74/16/562647416.db2.gz	OJKKCGQMPIPJOV-IZSUYCIYSA-N	-2	3	628.583	1.516	1	10		KDCFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](OP(=O)([O-])[O-])[C@H](C)O1	ZINC000043328046	562647838	/nfs/dbraw/zinc/64/78/38/562647838.db2.gz	TZKLOLQGHXJWFH-JBBADZSPSA-N	-2	3	607.505	1.146	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](OP(=O)([O-])[O-])[C@H](C)O1	ZINC000043328046	562647837	/nfs/dbraw/zinc/64/78/37/562647837.db2.gz	TZKLOLQGHXJWFH-JBBADZSPSA-N	-2	3	607.505	1.146	1	10		KDCFHL
COC(=O)c1c(C)ccc2c([O-])c3c(cc21)C(=O)c1c2c(cc([O-])c1C3=O)[C@@]1(C)O[C@@H](O2)[C@@H](O)[C@H](N(C)C)[C@H]1O	ZINC000044351691	562654810	/nfs/dbraw/zinc/65/48/10/562654810.db2.gz	ZIOYGSZIUMVQSO-CWOXXLDKSA-N	-2	3	549.532	1.737	1	10		KDCFHL
COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](SC)C[C@]1(C)O)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044351711	562654827	/nfs/dbraw/zinc/65/48/27/562654827.db2.gz	WMXVARAIQDCNTH-KCTIBYJUSA-N	-2	3	615.657	1.305	1	10		KDCFHL
O=C(C=Cc1ccccc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(=O)cc2oc3cc([O-])c(O)cc3c([O-])c-2c1[O-]	ZINC000044404940	562656553	/nfs/dbraw/zinc/65/65/53/562656553.db2.gz	WSTDGCUXRJQNCC-WLAZBUHESA-N	-3	3	552.488	1.548	1	10	biogenic,in-vitro	KDCFHL
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc([O-])c2C3=O)O[C@@H](C)[C@@H]1O	ZINC000044404973	562656529	/nfs/dbraw/zinc/65/65/29/562656529.db2.gz	KCNQHDPLSQKCFV-QXXCCVGTSA-N	-2	3	500.456	1.530	1	10		KDCFHL
CC(C)O[C@H]1C[C@@](C)(O)Cc2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044406102	562656778	/nfs/dbraw/zinc/65/67/78/562656778.db2.gz	QLADUUPQHDJAAB-LPMDVAFNSA-N	-2	3	569.607	1.652	1	10		KDCFHL
Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c2)c(C)c1S(=O)(=O)[N-]c1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1	ZINC000049654476	562668078	/nfs/dbraw/zinc/66/80/78/562668078.db2.gz	ZZELLCYGSMUSSZ-UHFFFAOYSA-N	-5	3	710.695	1.514	1	10		KDCFHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c2)c(C)c1S(=O)(=O)[N-]c1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1	ZINC000049654476	562668077	/nfs/dbraw/zinc/66/80/77/562668077.db2.gz	ZZELLCYGSMUSSZ-UHFFFAOYSA-N	-6	3	710.695	1.514	1	10		KDCFHL
CCCO[C@H]1C[C@@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000049889428	562692106	/nfs/dbraw/zinc/69/21/06/562692106.db2.gz	FIFTYESPGBURPJ-KJDIZCGHSA-N	-2	3	627.643	1.368	1	10		KDCFHL
CCCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000049898555	562692634	/nfs/dbraw/zinc/69/26/34/562692634.db2.gz	FIFTYESPGBURPJ-UBQGWKQOSA-N	-2	3	627.643	1.368	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000053007438	562696109	/nfs/dbraw/zinc/69/61/09/562696109.db2.gz	XKDMJLUJUJKDAI-QGZVFWFLSA-N	-2	3	615.812	1.444	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000053007457	562696062	/nfs/dbraw/zinc/69/60/62/562696062.db2.gz	IXHZPLJXSCDPAS-QGZVFWFLSA-N	-2	3	524.361	1.493	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000053014363	562696081	/nfs/dbraw/zinc/69/60/81/562696081.db2.gz	NGGOJXBEPPGLTQ-QGZVFWFLSA-N	-2	3	584.811	1.308	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000053177345	562696365	/nfs/dbraw/zinc/69/63/65/562696365.db2.gz	WKZORJBTTCKNTJ-QGZVFWFLSA-N	-2	3	613.263	1.711	1	10		KDCFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000053224578	562696512	/nfs/dbraw/zinc/69/65/12/562696512.db2.gz	XKDMJLUJUJKDAI-KRWDZBQOSA-N	-2	3	615.812	1.444	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000058510281	562698381	/nfs/dbraw/zinc/69/83/81/562698381.db2.gz	NFGCCSJOLREWKI-QGZVFWFLSA-N	-2	3	629.262	1.417	1	10		KDCFHL
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2c3cc(C(=O)[O-])oc4cc(=O)cc(oc2-c2ccc([O-])c(O)c2)c43)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059727082	291728173	/nfs/dbraw/zinc/72/81/73/291728173.db2.gz	QYGZGEVHEDPHDA-VFTFQOQOSA-O	-3	3	603.465	1.146	1	10	biogenic,in-vitro	KDCFHL
CC(=O)OC[C@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000072142379	562729545	/nfs/dbraw/zinc/72/95/45/562729545.db2.gz	GTDQGECQTNEMED-CEHTWSOJSA-N	-2	3	632.527	1.744	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000089780952	562753682	/nfs/dbraw/zinc/75/36/82/562753682.db2.gz	ZVWOHDXJRJMLIS-QGZVFWFLSA-N	-2	3	568.812	1.602	1	10		KDCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000089780954	562753679	/nfs/dbraw/zinc/75/36/79/562753679.db2.gz	HHNHNFMVQIXWSQ-QGZVFWFLSA-N	-2	3	568.812	1.602	1	10		KDCFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000089780955	562753650	/nfs/dbraw/zinc/75/36/50/562753650.db2.gz	IXHZPLJXSCDPAS-KRWDZBQOSA-N	-2	3	524.361	1.493	1	10		KDCFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000089780957	562753670	/nfs/dbraw/zinc/75/36/70/562753670.db2.gz	NGGOJXBEPPGLTQ-KRWDZBQOSA-N	-2	3	584.811	1.308	1	10		KDCFHL
Nc1cc(NC2=NC[C@@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(Br)c2[O-])c1	ZINC000089780959	562753686	/nfs/dbraw/zinc/75/36/86/562753686.db2.gz	IFSFMYKCQAKBNP-QGZVFWFLSA-N	-2	3	583.827	1.184	1	10		KDCFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NC[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000089780960	562753653	/nfs/dbraw/zinc/75/36/53/562753653.db2.gz	ZVWOHDXJRJMLIS-KRWDZBQOSA-N	-2	3	568.812	1.602	1	10		KDCFHL
CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)[O-])c3cc4c(c([O-])c32)C(=O)c2c([O-])cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)O[C@@H](C)[C@H](OC)[C@@]1(C)OC	ZINC000095540434	562755749	/nfs/dbraw/zinc/75/57/49/562755749.db2.gz	HPSWLXWDFWBBLR-YFICQLNDSA-N	-3	3	773.785	1.050	1	10		KDCFHL
CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c([O-])c32)C(=O)c2c([O-])cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)O[C@@H](C)[C@H](OC)[C@@]1(C)OC	ZINC000095542889	562756907	/nfs/dbraw/zinc/75/69/07/562756907.db2.gz	NNEGMXMRXKXKMQ-ZEOBNFASSA-N	-2	3	729.776	1.424	1	10		KDCFHL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c1O	ZINC000095547957	562759008	/nfs/dbraw/zinc/75/90/08/562759008.db2.gz	HBIYJBDQQDQJHB-UHFFFAOYSA-N	-6	3	718.674	1.742	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1O[C@H](C)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1O	ZINC000095553462	562760979	/nfs/dbraw/zinc/76/09/79/562760979.db2.gz	PFNGMTWXFIIUMV-OWRUBSHFSA-N	-2	3	609.506	1.359	1	10		KDCFHL
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cccc(O)c1[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095606880	562782482	/nfs/dbraw/zinc/78/24/82/562782482.db2.gz	WYGTZICHRJDXTB-WZJUEYCOSA-N	-2	3	748.834	1.252	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1O	ZINC000095607331	562782738	/nfs/dbraw/zinc/78/27/38/562782738.db2.gz	PFNGMTWXFIIUMV-USTQPJJVSA-N	-2	3	609.506	1.359	1	10		KDCFHL
Nc1cc(NC2=NC[C@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Br)cc(Cl)c2[O-])c1	ZINC000096318553	562796569	/nfs/dbraw/zinc/79/65/69/562796569.db2.gz	VTGSSXJFMPXTCV-QGZVFWFLSA-N	-2	3	583.827	1.184	1	10		KDCFHL
CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc([O-])c2C3=O)O[C@@H](C)[C@@H]1OC(C)=O	ZINC000096900511	562796925	/nfs/dbraw/zinc/79/69/25/562796925.db2.gz	RHAXIGGQKXCFMB-ANXXBCORSA-N	-2	3	500.456	1.530	1	10		KDCFHL
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Oc3cc([O-])c4c(c3)C(=O)c3cc(C)cc([O-])c3C4=O)O[C@H]2C)O[C@@H](C)[C@@H]1O	ZINC000096900514	562796934	/nfs/dbraw/zinc/79/69/34/562796934.db2.gz	ZVAOYJUIXGHAOO-JRTOFOEPSA-N	-2	3	730.672	1.523	1	10		KDCFHL
CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc([O-])c2C3=O)O[C@H]1C	ZINC000096901098	562797025	/nfs/dbraw/zinc/79/70/25/562797025.db2.gz	JSCVXZMYBMRSDK-KDGWTNKSSA-N	-2	3	500.456	1.530	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169301562	562852936	/nfs/dbraw/zinc/85/29/36/562852936.db2.gz	WWEOUUXDYBGPLE-GYBOBEJASA-N	-3	3	767.659	1.917	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169301914	562852977	/nfs/dbraw/zinc/85/29/77/562852977.db2.gz	MBGRMTISJIUCQT-HAHFQIPKSA-N	-2	3	800.692	1.702	1	10		KDCFHL
CC(=O)OC[C@H]1O[C@@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000169350681	562862908	/nfs/dbraw/zinc/86/29/08/562862908.db2.gz	GTDQGECQTNEMED-UQISNNMSSA-N	-2	3	632.527	1.744	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169366739	562864520	/nfs/dbraw/zinc/86/45/20/562864520.db2.gz	VAGNQSKHSHAYPW-QBZCALOFSA-N	-3	3	753.632	1.527	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169367482	562864586	/nfs/dbraw/zinc/86/45/86/562864586.db2.gz	XFMKGJFRYSPUCS-LNWQCEMXSA-N	-3	3	739.605	1.137	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000253636105	562882308	/nfs/dbraw/zinc/88/23/08/562882308.db2.gz	OCYPQURUDMVASQ-FMUUALTASA-N	-2	3	812.769	1.530	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	ZINC000253636109	562882305	/nfs/dbraw/zinc/88/23/05/562882305.db2.gz	OCYPQURUDMVASQ-SDGKJDLTSA-N	-2	3	812.769	1.530	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	ZINC000253636112	562882311	/nfs/dbraw/zinc/88/23/11/562882311.db2.gz	OCYPQURUDMVASQ-SEGSKOKUSA-N	-2	3	812.769	1.530	1	10		KDCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)[C@H](CCSC)NC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1	ZINC000253636116	562882315	/nfs/dbraw/zinc/88/23/15/562882315.db2.gz	OCYPQURUDMVASQ-WHQMQWPZSA-N	-2	3	812.769	1.530	1	10		KDCFHL
CN1CCN(CCN2CCN(c3nc4cc([O-])c5c(c4s3)C(=O)c3cccc([O-])c3C5=O)CC2)CC1	ZINC000299823799	562883036	/nfs/dbraw/zinc/88/30/36/562883036.db2.gz	AGENCDUGDJBVSZ-UHFFFAOYSA-N	-2	3	507.616	1.852	1	10		KDCFHL
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@H]1C[C@](C)(O)Cc2cc3c(c([O-])c21)C(=O)c1c([O-])cccc1C3=O	ZINC000473120489	562899367	/nfs/dbraw/zinc/89/93/67/562899367.db2.gz	DEPMSUJGYKZLRC-ZCUANGBISA-N	-2	3	500.500	1.110	1	10		KDCFHL
O=C1[N-]C(=O)C(=Cc2cn(CC(O)Cn3cc(C=C4C(=O)[N-]C(=O)NC4=O)c4ccccc43)c3ccccc23)C(=O)N1	ZINC000653746561	562910390	/nfs/dbraw/zinc/91/03/90/562910390.db2.gz	CFDBKFURVKAYNN-UHFFFAOYSA-N	-2	3	566.530	1.156	1	10		KDCFHL
O=C1[N-]C(=S)NC(=O)C1=Cc1cn(CC(O)Cn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)c2ccccc12	ZINC000653746668	562910470	/nfs/dbraw/zinc/91/04/70/562910470.db2.gz	KRDQEBSOOJUOCF-UHFFFAOYSA-N	-2	3	598.666	1.486	1	10		KDCFHL
COc1ccc([C@@H]2CC(=O)c3c([O-])c(CN4CCN(CCN5CCOCC5)CC4)c([O-])cc3O2)cc1O	ZINC000653784841	562912308	/nfs/dbraw/zinc/91/23/08/562912308.db2.gz	FSQKCBPXDBXDTI-DEOSSOPVSA-N	-2	3	513.591	1.968	1	10		KDCFHL