smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C(#Cc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)[nH]2)cc1)c1ccccc1	ZINC000020508951	553668371	/nfs/dbraw/zinc/66/83/71/553668371.db2.gz	RUXUKPATMHFKQY-UHFFFAOYSA-N	0	1	502.642	9.178	10	30		KKEEMN
COc1cc(Nc2c(C#N)ncc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc32)c(Cl)cc1Cl	ZINC000100614176	554432620	/nfs/dbraw/zinc/43/26/20/554432620.db2.gz	PICKMQXYAMDEPF-UHFFFAOYSA-N	0	1	530.456	5.190	10	30		KKEEMN
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O	ZINC000014192278	717110198	/nfs/dbraw/zinc/11/01/98/717110198.db2.gz	RKIDALSACBQVTN-MHZLTWQESA-O	0	1	594.747	6.132	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000032822213	717121049	/nfs/dbraw/zinc/12/10/49/717121049.db2.gz	UATOAILWGVYRQS-MHZLTWQESA-O	0	1	552.754	6.772	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@@H](C[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O	ZINC000111450287	717148690	/nfs/dbraw/zinc/14/86/90/717148690.db2.gz	AJZRMPSMVSGLEG-NDEPHWFRSA-O	0	1	536.755	7.104	10	30		KKEEMN
CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(C)=O	ZINC000008695583	553122188	/nfs/dbraw/zinc/12/21/88/553122188.db2.gz	BWKVHCZHZKCQPZ-UDBCXGDESA-N	0	1	540.660	6.802	10	30		KKEEMN
COc1ccc(/N=C2\c3ccccc3N(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1	ZINC000101491013	554785816	/nfs/dbraw/zinc/78/58/16/554785816.db2.gz	ZUJUWJSIYQTUNL-WUVHBKSUSA-N	0	1	516.645	5.527	10	30		KKEEMN
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)CC(C)C	ZINC000036176663	562049360	/nfs/dbraw/zinc/04/93/60/562049360.db2.gz	VRBRGHOCXOVDKR-AREMUKBSSA-O	0	1	521.744	6.838	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O	ZINC000043322535	562647652	/nfs/dbraw/zinc/64/76/52/562647652.db2.gz	ZXCIEWBDUAPBJF-NDEPHWFRSA-O	0	1	552.754	7.036	10	30		KKEEMN
COc1cc(O)c([C@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199112	562735915	/nfs/dbraw/zinc/73/59/15/562735915.db2.gz	VIHJUBYCOAJPQW-ZNXDDXSSSA-N	0	1	566.650	6.486	10	30	biogenic,in-vitro	KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@H](CO)O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000059869154	717131854	/nfs/dbraw/zinc/13/18/54/717131854.db2.gz	URCIPPRFXLINFG-SANMLTNESA-O	0	1	510.717	6.465	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@H](C[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O	ZINC000111450290	717148756	/nfs/dbraw/zinc/14/87/56/717148756.db2.gz	AJZRMPSMVSGLEG-MUUNZHRXSA-O	0	1	536.755	7.104	10	30		KKEEMN
COc1cc(O)c([C@@H](/C=C/c2ccc(O)cc2)CCCCc2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1	ZINC000044086691	291971076	/nfs/dbraw/zinc/97/10/76/291971076.db2.gz	BCKIYNIEMIFBBI-VQIRUFDZSA-N	0	1	566.650	7.329	10	30	biogenic,in-vitro	KKEEMN
COc1cc(O)c([C@@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199109	291971081	/nfs/dbraw/zinc/97/10/81/291971081.db2.gz	VIHJUBYCOAJPQW-KPCBAFLSSA-N	0	1	566.650	6.486	10	30	biogenic,in-vitro	KKEEMN
COc1cc(O)c([C@@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199111	291970889	/nfs/dbraw/zinc/97/08/89/291970889.db2.gz	VIHJUBYCOAJPQW-ZMWVNLCDSA-N	0	1	566.650	6.486	10	30	biogenic,in-vitro	KKEEMN
CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	ZINC000008695585	553122224	/nfs/dbraw/zinc/12/22/24/553122224.db2.gz	MHFJRRFBLLMGGM-DGYQRODGSA-N	0	1	602.731	8.096	10	30		KKEEMN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c1nc(N)[nH]c2=O	ZINC000008214706	561705310	/nfs/dbraw/zinc/70/53/10/561705310.db2.gz	ACBSZTQIFTYFGH-IAPPQJPRSA-N	0	1	618.864	6.039	10	30	investigational	KKEEMN
Cc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)c(C#N)c(C)c1C=C(O)c1ccc(Br)cc1	ZINC000103614013	555455979	/nfs/dbraw/zinc/45/59/79/555455979.db2.gz	NAZWFWNAHVCVKT-UHFFFAOYSA-N	0	1	563.304	6.796	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[NH+](C)C)OC	ZINC000043379726	562648106	/nfs/dbraw/zinc/64/81/06/562648106.db2.gz	DTLMMDCZLVWYNR-SANMLTNESA-N	0	1	509.709	6.975	10	30		KKEEMN
N#Cc1cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc54)CC3)c([O-])cc2n1Cc1cn[nH]c1	ZINC000642815000	562905860	/nfs/dbraw/zinc/90/58/60/562905860.db2.gz	QXLJOBRSTCFLMC-UHFFFAOYSA-N	0	1	566.613	5.176	10	30		KKEEMN
CCCCCCCCCCCCn1c(N=NC(C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000109045691	571428163	/nfs/dbraw/zinc/42/81/63/571428163.db2.gz	ZBXTWCLDMONPJK-CEUNXORHSA-N	0	1	511.627	5.089	10	30		KKEEMN
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(Br)c1	ZINC000009168226	553215940	/nfs/dbraw/zinc/21/59/40/553215940.db2.gz	KQBXIRPIADDSHZ-ONOMSOESSA-N	0	1	515.451	7.068	10	30		KKEEMN
CCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	ZINC000043352734	562647965	/nfs/dbraw/zinc/64/79/65/562647965.db2.gz	MLKLDGSYMHFAOC-SANMLTNESA-O	0	1	566.737	6.563	10	30		KKEEMN
O=C(c1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	ZINC000008695649	553122458	/nfs/dbraw/zinc/12/24/58/553122458.db2.gz	JGEMZOCAMNIZEF-GTYOFVGBSA-N	0	1	539.462	8.208	10	30		KKEEMN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000032822177	717121085	/nfs/dbraw/zinc/12/10/85/717121085.db2.gz	IHNKQIMGVNPMTC-VWLOTQADSA-O	0	1	524.700	5.992	10	30	in-vitro	KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@@H](CO)O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000100036917	717142356	/nfs/dbraw/zinc/14/23/56/717142356.db2.gz	URCIPPRFXLINFG-AREMUKBSSA-O	0	1	510.717	6.465	10	30		KKEEMN
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000103557940	555446800	/nfs/dbraw/zinc/44/68/00/555446800.db2.gz	HRORVQMIXFKKJB-HXUWFJFHSA-N	0	1	547.283	6.159	10	30		KKEEMN
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](NC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12)c1ccnc2ccc(OC)cc21	ZINC000096908734	562799440	/nfs/dbraw/zinc/79/94/40/562799440.db2.gz	CBYOYRDTFFPIRX-FGTKMHLOSA-N	0	1	650.977	8.479	10	30		KKEEMN
O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(N=Cc5ccc(Br)cc5)cc4)cc3[nH]2)cc1)c1ccc(N=Cc2ccc(Br)cc2)cc1	ZINC000150354169	571462963	/nfs/dbraw/zinc/46/29/63/571462963.db2.gz	JTUYZFOOPBWTFA-WYLAQJHRSA-N	0	1	796.523	10.761	10	30		KKEEMN
FC(F)(F)C(Oc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)C(F)(F)F	ZINC000150358622	571463644	/nfs/dbraw/zinc/46/36/44/571463644.db2.gz	AIUDTBRTPCMJAJ-UHFFFAOYSA-N	0	1	663.463	6.527	10	30		KKEEMN
CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)NC	ZINC000085568732	717136614	/nfs/dbraw/zinc/13/66/14/717136614.db2.gz	FNFHZBKBDFRYHS-VWLOTQADSA-O	0	1	539.715	6.049	10	30		KKEEMN
COc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC	ZINC000103535777	555435599	/nfs/dbraw/zinc/43/55/99/555435599.db2.gz	VCFBTYPZGHHYBO-NHRFMIRVSA-N	0	1	591.733	7.483	10	30		KKEEMN
Cc1nc(SCCCN2C(=O)c3ccccc3C2=O)c(C#N)c(C)c1C=C(O)c1ccc(Br)cc1	ZINC000103617651	555456561	/nfs/dbraw/zinc/45/65/61/555456561.db2.gz	VFMISDHAJQGVFP-UHFFFAOYSA-N	0	1	548.462	5.536	10	30		KKEEMN
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O	ZINC000043427352	562648460	/nfs/dbraw/zinc/64/84/60/562648460.db2.gz	XPAXRSJGGFVTFM-VWLOTQADSA-O	0	1	538.683	5.782	10	30		KKEEMN
Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1	ZINC000095592248	562775844	/nfs/dbraw/zinc/77/58/44/562775844.db2.gz	UHWZHRQDJOKBQY-UHFFFAOYSA-N	0	1	503.528	5.304	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCNC(=O)NC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000100036994	717142398	/nfs/dbraw/zinc/14/23/98/717142398.db2.gz	IATYNPHYALUWRJ-SANMLTNESA-O	0	1	552.758	5.748	10	30		KKEEMN
CC[C@@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000003815643	561682916	/nfs/dbraw/zinc/68/29/16/561682916.db2.gz	OCXOYYFOGHBUKE-JHOBJCJYSA-N	0	1	554.668	6.296	10	30		KKEEMN
COc1cc(O)c([C@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199110	562735921	/nfs/dbraw/zinc/73/59/21/562735921.db2.gz	VIHJUBYCOAJPQW-CJIDPTHHSA-N	0	1	566.650	6.486	10	30	biogenic,in-vitro	KKEEMN
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]12C[N@@H+](Cc1cc(C(=O)[O-])cs1)C[C@@H]2c1ccc(C#N)cc1	ZINC000037858956	562062115	/nfs/dbraw/zinc/06/21/15/562062115.db2.gz	NXNKJLOEGWSJGI-GJZUVCINSA-N	0	1	555.443	5.062	10	30		KKEEMN
CCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000065731358	717132268	/nfs/dbraw/zinc/13/22/68/717132268.db2.gz	LPHUUVMLQFHHQG-SANMLTNESA-O	0	1	510.717	6.729	10	30	in-vitro	KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)CCO)OC	ZINC000100043679	717142249	/nfs/dbraw/zinc/14/22/49/717142249.db2.gz	BWTKLPMGUZQZEA-MUUNZHRXSA-O	0	1	554.770	6.482	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)CCO)OC	ZINC000100043682	717142384	/nfs/dbraw/zinc/14/23/84/717142384.db2.gz	BWTKLPMGUZQZEA-NDEPHWFRSA-O	0	1	554.770	6.482	10	30		KKEEMN
CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(C)=O	ZINC000008695581	553122192	/nfs/dbraw/zinc/12/21/92/553122192.db2.gz	BWKVHCZHZKCQPZ-NFVOBZCZSA-N	0	1	540.660	6.802	10	30		KKEEMN
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(Br)c1	ZINC000008915938	553186243	/nfs/dbraw/zinc/18/62/43/553186243.db2.gz	KQBXIRPIADDSHZ-PBBNMVCDSA-N	0	1	515.451	7.068	10	30		KKEEMN
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc(Br)c1	ZINC000009168220	553215949	/nfs/dbraw/zinc/21/59/49/553215949.db2.gz	KQBXIRPIADDSHZ-LGGPFLRQSA-N	0	1	515.451	7.068	10	30		KKEEMN
Cc1nc(SCC(=O)NCCc2ccccc2)c(C#N)c(C)c1C=C(O)c1ccc(Br)cc1	ZINC000020294580	553635744	/nfs/dbraw/zinc/63/57/44/553635744.db2.gz	JQQLDJGFKCJNHQ-UHFFFAOYSA-N	0	1	522.468	5.209	10	30		KKEEMN
CC[C@@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943353	561741446	/nfs/dbraw/zinc/74/14/46/561741446.db2.gz	OCXOYYFOGHBUKE-YUDQIZAISA-N	0	1	554.668	6.296	10	30		KKEEMN
COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC	ZINC000103535768	555435573	/nfs/dbraw/zinc/43/55/73/555435573.db2.gz	VCFBTYPZGHHYBO-WYOOIXGGSA-N	0	1	591.733	7.483	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[NH+](C)C)OC	ZINC000043379728	562648117	/nfs/dbraw/zinc/64/81/17/562648117.db2.gz	DTLMMDCZLVWYNR-AREMUKBSSA-N	0	1	509.709	6.975	10	30		KKEEMN
CC(C)C(=O)c1c(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C	ZINC000150344342	562843175	/nfs/dbraw/zinc/84/31/75/562843175.db2.gz	KVTUJCVXNLQMJG-RBUKOAKNSA-N	0	1	650.809	7.283	10	30		KKEEMN
CCCCCCCCCCCCCCCCCCNC(=O)NC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000100036992	717142296	/nfs/dbraw/zinc/14/22/96/717142296.db2.gz	IATYNPHYALUWRJ-AREMUKBSSA-O	0	1	552.758	5.748	10	30		KKEEMN
O=C(c1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000008695646	553122482	/nfs/dbraw/zinc/12/24/82/553122482.db2.gz	JGEMZOCAMNIZEF-IPBJYNAHSA-N	0	1	539.462	8.208	10	30		KKEEMN
O=C(NC(Cc1ccccc1)Cc1ccccc1)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O	ZINC000108452510	571425861	/nfs/dbraw/zinc/42/58/61/571425861.db2.gz	NOLMQFZJDOWUDN-PNOGMODKSA-N	0	1	567.514	5.202	10	30		KKEEMN
COC1=CC(=O)C(C)=C(CC=C(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O	ZINC000008220036	571692034	/nfs/dbraw/zinc/69/20/34/571692034.db2.gz	RLVSEUWSBSQQOE-NSUIJKAQSA-N	0	1	560.863	10.974	10	30	endogenous,in-man	KKEEMN
CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1	ZINC000008695587	553122287	/nfs/dbraw/zinc/12/22/87/553122287.db2.gz	MHFJRRFBLLMGGM-BIGKXNSRSA-N	0	1	602.731	8.096	10	30		KKEEMN
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](Nc1c(=O)c(=O)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21	ZINC000575629741	562905815	/nfs/dbraw/zinc/90/58/15/562905815.db2.gz	FWJUZWUOETZTNW-SEMUBUJISA-N	0	1	600.563	6.662	10	30		KKEEMN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(=O)c(=O)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21	ZINC000575629741	562905816	/nfs/dbraw/zinc/90/58/16/562905816.db2.gz	FWJUZWUOETZTNW-SEMUBUJISA-N	0	1	600.563	6.662	10	30		KKEEMN
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(=O)c(=O)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21	ZINC000575629742	562905837	/nfs/dbraw/zinc/90/58/37/562905837.db2.gz	FWJUZWUOETZTNW-XPRYDPGISA-N	0	1	600.563	6.662	10	30		KKEEMN
CCCCCCCCCCCCCCCC[NH2+][C@H](c1ccccc1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000105162872	571391772	/nfs/dbraw/zinc/39/17/72/571391772.db2.gz	WHOPVECRTCRWTK-SSEXGKCCSA-N	0	1	503.727	8.690	10	30		KKEEMN
O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(N=Cc5ccccc5)cc4)cc3[nH]2)cc1)c1ccc(N=Cc2ccccc2)cc1	ZINC000150354164	571463007	/nfs/dbraw/zinc/46/30/07/571463007.db2.gz	DMFLWUCVNQWATP-RFCNWNEUSA-N	0	1	638.731	9.236	10	30		KKEEMN
CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2s1	ZINC000150361980	571463932	/nfs/dbraw/zinc/46/39/32/571463932.db2.gz	QUZIWZSAKQQUPE-VFLNYLIXSA-N	0	1	727.431	7.817	10	30		KKEEMN
CCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000008034936	552983894	/nfs/dbraw/zinc/98/38/94/552983894.db2.gz	USUMXADKOISKIL-VWLOTQADSA-O	0	1	523.716	5.829	10	30	in-vitro	KKEEMN
CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943354	561741434	/nfs/dbraw/zinc/74/14/34/561741434.db2.gz	OCXOYYFOGHBUKE-WVXBCFDCSA-N	0	1	554.668	6.296	10	30		KKEEMN
CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943352	561741459	/nfs/dbraw/zinc/74/14/59/561741459.db2.gz	OCXOYYFOGHBUKE-DJUQAAIZSA-N	0	1	554.668	6.296	10	30		KKEEMN
COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC	ZINC000103535773	555435586	/nfs/dbraw/zinc/43/55/86/555435586.db2.gz	VCFBTYPZGHHYBO-PVAZPRTOSA-N	0	1	591.733	7.483	10	30		KKEEMN
CCCCCCCCCCCCCCCC[NH2+][C@@H](c1ccccc1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000105162874	571391733	/nfs/dbraw/zinc/39/17/33/571391733.db2.gz	WHOPVECRTCRWTK-PMERELPUSA-N	0	1	503.727	8.690	10	30		KKEEMN
CCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC	ZINC000012834342	717106523	/nfs/dbraw/zinc/10/65/23/717106523.db2.gz	YHIXRNNWDBPKPW-QFIPXVFZSA-O	0	1	510.629	5.002	10	30		KKEEMN
CCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CC	ZINC000085576561	717136834	/nfs/dbraw/zinc/13/68/34/717136834.db2.gz	IMFQQPWSHMFNRT-AREMUKBSSA-O	0	1	538.727	6.646	10	30	in-vitro	KKEEMN
CCCCCCCCCCCCCCCCCCOC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000014880842	561740068	/nfs/dbraw/zinc/74/00/68/561740068.db2.gz	XKBJVQHMEXMFDZ-SANMLTNESA-O	0	1	510.717	6.465	10	30	in-vitro	KKEEMN
COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc(OC)c1OC	ZINC000103535763	555435576	/nfs/dbraw/zinc/43/55/76/555435576.db2.gz	VCFBTYPZGHHYBO-FLASPHMUSA-N	0	1	591.733	7.483	10	30		KKEEMN
C=C[C@@H](Cc1c2ccccc2cc2ccccc21)O[C@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C	ZINC000238730437	572187842	/nfs/dbraw/zinc/18/78/42/572187842.db2.gz	JLHIGLVWIHBWSL-MQSNFPBYSA-N	0	1	524.708	8.293	10	30		KKEEMN
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc(Br)c1	ZINC000008915939	553186319	/nfs/dbraw/zinc/18/63/19/553186319.db2.gz	KQBXIRPIADDSHZ-KCWXNJEJSA-N	0	1	515.451	7.068	10	30		KKEEMN
CCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000008195623	561705110	/nfs/dbraw/zinc/70/51/10/561705110.db2.gz	USUMXADKOISKIL-RUZDIDTESA-O	0	1	523.716	5.829	10	30		KKEEMN
Cc1nc(SCC(=O)Nc2c(Br)cc(Br)cc2[N+](=O)[O-])c(C#N)c(C)c1C=C(O)c1ccc(Br)cc1	ZINC000150357609	571463388	/nfs/dbraw/zinc/46/33/88/571463388.db2.gz	GZBGEYSQTPWUQS-UHFFFAOYSA-N	0	1	697.203	6.922	10	30		KKEEMN
O=C(c1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000008695647	553122453	/nfs/dbraw/zinc/12/24/53/553122453.db2.gz	JGEMZOCAMNIZEF-FWUCURJTSA-N	0	1	539.462	8.208	10	30		KKEEMN
O=C(c1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1	ZINC000008695648	553122465	/nfs/dbraw/zinc/12/24/65/553122465.db2.gz	JGEMZOCAMNIZEF-SLGOVJDISA-N	0	1	539.462	8.208	10	30		KKEEMN
O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000103557944	555446857	/nfs/dbraw/zinc/44/68/57/555446857.db2.gz	HRORVQMIXFKKJB-FQEVSTJZSA-N	0	1	547.283	6.159	10	30		KKEEMN
CC[NH+]1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)[N-]c3cscn3)cc2C#N)C1	ZINC000095583631	562772971	/nfs/dbraw/zinc/77/29/71/562772971.db2.gz	OGBDDOBYHJYBFF-UHFFFAOYSA-N	0	1	541.058	5.001	10	30		KKEEMN