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-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCC(c5ccccc5)CC4)c3)cc21	ZINC000013445032	561713121	/nfs/dbraw/zinc/71/31/21/561713121.db2.gz	DHOYHGUZQYPTFA-UHFFFAOYSA-N	-1	3	503.515	2.853	1	5		KFBFHM
O=C([O-])c1cccc2oc3cc(C(=O)O[C@@H]4CCC[NH2+]C[C@H]4NC(=O)c4ccc(O)cc4)cc([O-])c3c(=O)c21	ZINC000014944119	561742137	/nfs/dbraw/zinc/74/21/37/561742137.db2.gz	YTBZBUKSRRHOIR-UYAOXDASSA-N	-1	3	532.505	2.763	1	5		KFBFHM
O=C([O-])c1cccc2oc3cc(C(=O)O[C@@H]4CCC[NH2+]C[C@@H]4NC(=O)c4ccc(O)cc4)cc([O-])c3c(=O)c21	ZINC000026578675	561803668	/nfs/dbraw/zinc/80/36/68/561803668.db2.gz	YTBZBUKSRRHOIR-AZUAARDMSA-N	-1	3	532.505	2.763	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@H]1O	ZINC000028471598	561927111	/nfs/dbraw/zinc/92/71/11/561927111.db2.gz	KWQGUJPOCXJTLI-XUNXZZRJSA-N	-1	3	561.419	2.819	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1O	ZINC000028471602	561927088	/nfs/dbraw/zinc/92/70/88/561927088.db2.gz	KWQGUJPOCXJTLI-PIEWOZCVSA-N	-1	3	561.419	2.819	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@@H]1O	ZINC000028472846	561927277	/nfs/dbraw/zinc/92/72/77/561927277.db2.gz	BFHMVGJYMICIPN-SPTHLGFZSA-N	-1	3	543.429	2.838	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@@H](O)[C@H]1O	ZINC000028474380	561927677	/nfs/dbraw/zinc/92/76/77/561927677.db2.gz	LWRCFNOETMMAJZ-XUNXZZRJSA-N	-1	3	525.439	2.540	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1O	ZINC000028474383	561927640	/nfs/dbraw/zinc/92/76/40/561927640.db2.gz	LWRCFNOETMMAJZ-PIEWOZCVSA-N	-1	3	525.439	2.540	1	5		KFBFHM
CO[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)[N-]C4=O)O[C@H]1CO	ZINC000043422621	562648393	/nfs/dbraw/zinc/64/83/93/562648393.db2.gz	ZPHHDHZJCJDMLY-QQQZALCLSA-N	-1	3	543.532	2.510	1	5		KFBFHM
CO[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)[N-]C4=O)O[C@H]1CO	ZINC000043422622	562648396	/nfs/dbraw/zinc/64/83/96/562648396.db2.gz	ZPHHDHZJCJDMLY-FYMSKCAYSA-N	-1	3	543.532	2.510	1	5		KFBFHM
CO[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)[N-]C4=O)O[C@H]1CO	ZINC000043422623	562648387	/nfs/dbraw/zinc/64/83/87/562648387.db2.gz	ZPHHDHZJCJDMLY-RMDVAQAMSA-N	-1	3	543.532	2.510	1	5		KFBFHM
CO[C@H]1[C@H](O)[C@H](OC(C)=O)[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)[N-]C4=O)O[C@H]1CO	ZINC000043422624	562648376	/nfs/dbraw/zinc/64/83/76/562648376.db2.gz	ZPHHDHZJCJDMLY-PUBZKZDUSA-N	-1	3	543.532	2.510	1	5		KFBFHM
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1	ZINC000082165112	562741410	/nfs/dbraw/zinc/74/14/10/562741410.db2.gz	VAUCOQZSVVAURP-YCVJPRETSA-N	-1	3	668.792	2.797	1	5		KFBFHM
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2ccc(O)cc2)cc([N+](=O)[O-])c1	ZINC000084653293	562746809	/nfs/dbraw/zinc/74/68/09/562746809.db2.gz	OCEKAXGXWFDOHS-ASVWTAOFSA-N	-1	3	692.689	2.862	1	5		KFBFHM
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2COC[C@@H]2Cc2ccc(O)cc2)cc([N+](=O)[O-])c1	ZINC000084653293	562746808	/nfs/dbraw/zinc/74/68/08/562746808.db2.gz	OCEKAXGXWFDOHS-ASVWTAOFSA-N	-1	3	692.689	2.862	1	5		KFBFHM
CCC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084653294	562746834	/nfs/dbraw/zinc/74/68/34/562746834.db2.gz	SKTOZEYZJJNRJX-URORMMCBSA-N	-1	3	628.646	2.714	1	5		KFBFHM
CCC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084653294	562746833	/nfs/dbraw/zinc/74/68/33/562746833.db2.gz	SKTOZEYZJJNRJX-URORMMCBSA-N	-1	3	628.646	2.714	1	5		KFBFHM
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2CCCCC2)cc([N+](=O)[O-])c1	ZINC000084653863	562747055	/nfs/dbraw/zinc/74/70/55/562747055.db2.gz	RBEKYMFJAUCIRM-UIOOFZCWSA-N	-1	3	598.620	2.742	1	5		KFBFHM
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2CCCCC2)cc([N+](=O)[O-])c1	ZINC000084653863	562747054	/nfs/dbraw/zinc/74/70/54/562747054.db2.gz	RBEKYMFJAUCIRM-UIOOFZCWSA-N	-1	3	598.620	2.742	1	5		KFBFHM
CC(C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084668345	562747560	/nfs/dbraw/zinc/74/75/60/562747560.db2.gz	NGJSGCUZQXKDDM-VJGNERBWSA-N	-1	3	628.646	2.570	1	5		KFBFHM
CC(C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084668345	562747559	/nfs/dbraw/zinc/74/75/59/562747559.db2.gz	NGJSGCUZQXKDDM-VJGNERBWSA-N	-1	3	628.646	2.570	1	5		KFBFHM
CSCC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084668346	562747519	/nfs/dbraw/zinc/74/75/19/562747519.db2.gz	QEBGNLAPLOJSNT-URORMMCBSA-N	-1	3	660.713	2.667	1	5		KFBFHM
CSCC[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084668346	562747518	/nfs/dbraw/zinc/74/75/18/562747518.db2.gz	QEBGNLAPLOJSNT-URORMMCBSA-N	-1	3	660.713	2.667	1	5		KFBFHM
CC[C@@H](C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084668347	562747541	/nfs/dbraw/zinc/74/75/41/562747541.db2.gz	ODJQKHZFDSQPSJ-DVVHOTARSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC[C@@H](C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084668347	562747540	/nfs/dbraw/zinc/74/75/40/562747540.db2.gz	ODJQKHZFDSQPSJ-DVVHOTARSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC[C@H](C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084668348	562747545	/nfs/dbraw/zinc/74/75/45/562747545.db2.gz	ODJQKHZFDSQPSJ-ZVEQRLQVSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC[C@H](C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084668348	562747544	/nfs/dbraw/zinc/74/75/44/562747544.db2.gz	ODJQKHZFDSQPSJ-ZVEQRLQVSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC(C)C[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084756790	562752309	/nfs/dbraw/zinc/75/23/09/562752309.db2.gz	ALNYFUWFPZEFTO-KCHLEUMXSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC(C)C[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084756790	562752308	/nfs/dbraw/zinc/75/23/08/562752308.db2.gz	ALNYFUWFPZEFTO-KCHLEUMXSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC(C)(C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084756795	562752287	/nfs/dbraw/zinc/75/22/87/562752287.db2.gz	FXWYYENCIQLKEJ-VJGNERBWSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC(C)(C)[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084756795	562752286	/nfs/dbraw/zinc/75/22/86/562752286.db2.gz	FXWYYENCIQLKEJ-VJGNERBWSA-N	-1	3	642.673	2.960	1	5		KFBFHM
CC(=O)c1ccc(S(=O)(=O)N2CCc3c(sc([N-]C(=O)c4ccc([N+](=O)[O-])o4)c3C(N)=O)C2)cc1	ZINC000103257791	562820969	/nfs/dbraw/zinc/82/09/69/562820969.db2.gz	OYVHNGDQGUAVQG-UHFFFAOYSA-N	-1	3	518.529	2.550	1	5		KFBFHM
NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2	ZINC000103257835	562820957	/nfs/dbraw/zinc/82/09/57/562820957.db2.gz	IJUHSYTYAVCMSU-UHFFFAOYSA-N	-1	3	510.550	2.955	1	5		KFBFHM
NC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2	ZINC000103257844	562820955	/nfs/dbraw/zinc/82/09/55/562820955.db2.gz	HLCDIOKZBUPWMP-UHFFFAOYSA-N	-1	3	537.557	2.724	1	5		KFBFHM
COc1ccc(S(=O)(=O)N2CCc3c(sc([N-]C(=O)c4ccc([N+](=O)[O-])s4)c3C(N)=O)C2)cc1	ZINC000103257854	562820975	/nfs/dbraw/zinc/82/09/75/562820975.db2.gz	UVKWBMVLXUETGZ-UHFFFAOYSA-N	-1	3	522.586	2.825	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@H](O)[C@H]1O	ZINC000135825000	562831048	/nfs/dbraw/zinc/83/10/48/562831048.db2.gz	BFHMVGJYMICIPN-ALPMVPHJSA-N	-1	3	543.429	2.838	1	5		KFBFHM
C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1ccc([N+](=O)[O-])cc1	ZINC000150593988	562846467	/nfs/dbraw/zinc/84/64/67/562846467.db2.gz	CQJQZBYMLGRWBC-BBSHIGFISA-N	-1	3	652.624	2.560	1	5		KFBFHM
C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1ccc([N+](=O)[O-])cc1	ZINC000150593988	562846466	/nfs/dbraw/zinc/84/64/66/562846466.db2.gz	CQJQZBYMLGRWBC-BBSHIGFISA-N	-1	3	652.624	2.560	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)C(F)(F)[C@@H](O)[C@@H]1O	ZINC000169349045	562862415	/nfs/dbraw/zinc/86/24/15/562862415.db2.gz	BFHMVGJYMICIPN-ULJNMVGASA-N	-1	3	543.429	2.838	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](F)[C@H](O)[C@H]1O	ZINC000200834266	562873457	/nfs/dbraw/zinc/87/34/57/562873457.db2.gz	MUXIBMYSVWHKJF-DVNSKLSKSA-N	-1	3	525.439	2.540	1	5		KFBFHM
O=C1[N-]C(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1c2c2cccc(Cl)c2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000253634429	562882203	/nfs/dbraw/zinc/88/22/03/562882203.db2.gz	NNPBOGAWNUIKAO-WRSHCGKHSA-N	-1	3	556.358	2.592	1	5		KFBFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCc3ccccc3)OCc3ccc([N+](=O)[O-])cc3)O2)cc1F	ZINC000653857946	562915809	/nfs/dbraw/zinc/91/58/09/562915809.db2.gz	KAQLFJIVVNJSHP-AOGDFKGJSA-N	-1	3	550.436	2.776	1	5		KFBFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCc3ccccc3)OCc3ccc([N+](=O)[O-])cc3)O2)cc1F	ZINC000653857947	562915807	/nfs/dbraw/zinc/91/58/07/562915807.db2.gz	KAQLFJIVVNJSHP-CAUOKAGQSA-N	-1	3	550.436	2.776	1	5		KFBFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCc3ccccc3)OCc3ccccc3[N+](=O)[O-])O2)cc1F	ZINC000653873360	562916518	/nfs/dbraw/zinc/91/65/18/562916518.db2.gz	IPSJXRVSQQEWQX-AOGDFKGJSA-N	-1	3	550.436	2.776	1	5		KFBFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCc3ccccc3)OCc3ccccc3[N+](=O)[O-])O2)cc1F	ZINC000653873361	562916499	/nfs/dbraw/zinc/91/64/99/562916499.db2.gz	IPSJXRVSQQEWQX-CAUOKAGQSA-N	-1	3	550.436	2.776	1	5		KFBFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCc3ccccc3)OCc3cccc([N+](=O)[O-])c3)O2)cc1F	ZINC000653913929	562917797	/nfs/dbraw/zinc/91/77/97/562917797.db2.gz	XOBSRDDCUBHDNV-AOGDFKGJSA-N	-1	3	550.436	2.776	1	5		KFBFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCc3ccccc3)OCc3cccc([N+](=O)[O-])c3)O2)cc1F	ZINC000653913930	562917808	/nfs/dbraw/zinc/91/78/08/562917808.db2.gz	XOBSRDDCUBHDNV-CAUOKAGQSA-N	-1	3	550.436	2.776	1	5		KFBFHM