smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=N[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000002568059	204045564	/nfs/dbraw/zinc/04/55/64/204045564.db2.gz	FZECHKJQHUVANE-OXJKWZBOSA-N	-1	0	361.423	1.060	1	30		FDEFRM
Cn1c2ccccc2c(=O)c2cccc(C(=O)N[C@@H](CS)C(=O)[O-])c21	ZINC000005889217	204229302	/nfs/dbraw/zinc/22/93/02/204229302.db2.gz	BMGVIQXHUBQNBD-ZDUSSCGKSA-N	-1	0	356.403	1.805	1	30		FDEFRM
C[C@@H]1CCC(=NNc2ccc3c(c2)OCO3)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761373	205948509	/nfs/dbraw/zinc/94/85/09/205948509.db2.gz	RYPXHPXCTLROJV-OXBFRWJMSA-N	-1	0	356.338	1.841	1	30		FDEFRM
CC(C)(C)OC(=O)N[C@@H](CCNC=C1C(=O)OC(C)(C)OC1=O)C(=O)[O-]	ZINC000006493827	204251375	/nfs/dbraw/zinc/25/13/75/204251375.db2.gz	TUTOOZOOJFWTIB-JVDJPWEPSA-N	-1	0	372.374	1.504	1	30		FDEFRM
C[C@H]1CCC(N=Nc2ccccc2C(=O)[O-])c2ncc(C(=O)NO)c(=O)n21	ZINC000040465904	205071703	/nfs/dbraw/zinc/07/17/03/205071703.db2.gz	YZDOFYWRPVZVQD-PQHMUEMWSA-N	-1	0	371.353	1.232	1	30		FDEFRM
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000001532915	581095457	/nfs/dbraw/zinc/09/54/57/581095457.db2.gz	YSFYVNRABGRTNY-YUTCNCBUSA-N	-1	0	350.440	1.108	1	30		FDEFRM
CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\N=C\c1ccc([N+](=O)[O-])cc1	ZINC000028523484	204883707	/nfs/dbraw/zinc/88/37/07/204883707.db2.gz	HLTLMKSHAKIJEK-MBJFNUHQSA-N	-1	0	350.356	1.723	1	30		FDEFRM
O=C([O-])CNC(=O)c1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1	ZINC000096921914	209161236	/nfs/dbraw/zinc/16/12/36/209161236.db2.gz	KNSLKGMYEBQBLC-AWQFTUOYSA-N	-1	0	374.397	1.961	1	30		FDEFRM
COC(=O)[C@@]12Oc3ccc(O)cc3C1=C([O-])C(=O)C2c1ccc(O)c(O)c1	ZINC000014718528	571721614	/nfs/dbraw/zinc/72/16/14/571721614.db2.gz	MWJUVQKVZFIANK-BEFAXECRSA-N	-1	0	370.313	1.743	1	30	endogenous,in-man	FDEFRM
CC[C@H](C(=O)[O-])N1Cc2sc(C#Cc3ccccn3)cc2S1(=O)=O	ZINC000095601149	206693564	/nfs/dbraw/zinc/69/35/64/206693564.db2.gz	PEHPKJRGFSEUSC-CYBMUJFWSA-N	-1	0	362.432	1.910	1	30		FDEFRM
C[C@@H]1C(=O)C2=C([O-])[C@@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@@H]1O)NC2=O	ZINC000103186604	209246469	/nfs/dbraw/zinc/24/64/69/209246469.db2.gz	VTJGYKOVEXOBKN-FIHXCECUSA-N	-1	0	373.405	1.046	1	30		FDEFRM
COC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@@H]1c1ccc(C#N)cc1	ZINC000013125869	207450948	/nfs/dbraw/zinc/45/09/48/207450948.db2.gz	KYLPTXKKDNOXGZ-MRXNPFEDSA-N	-1	0	357.366	1.936	3	30		FDEFRM
O=C([O-])CC[C@@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	ZINC000084723552	208962673	/nfs/dbraw/zinc/96/26/73/208962673.db2.gz	KGRQWFFALKLRDK-PZBABLGHSA-N	-1	0	357.326	1.392	1	30		FDEFRM
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100784129	207319762	/nfs/dbraw/zinc/31/97/62/207319762.db2.gz	TVHWJBUVLOSPPI-QTSSHKATSA-N	-1	0	362.422	1.499	1	30	endogenous,in-man	FDEFRM
N#CCN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000150561167	132252440	/nfs/dbraw/zinc/25/24/40/132252440.db2.gz	FPOUTDDTBQFOFF-UHFFFAOYSA-N	-1	0	367.409	1.262	1	30		FDEFRM
C[C@@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026478280	581095409	/nfs/dbraw/zinc/09/54/09/581095409.db2.gz	YSFYVNRABGRTNY-KWCYVHTRSA-N	-1	0	350.440	1.108	1	30		FDEFRM
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC[C@@H]1C(=O)[O-]	ZINC000013747314	581095486	/nfs/dbraw/zinc/09/54/86/581095486.db2.gz	ZPKYGEYFYLZDSX-CFVMTHIKSA-N	-1	0	364.467	1.498	1	30		FDEFRM
CC(=O)/C(=N/[O-])C(=O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1Cl	ZINC000103205326	209248278	/nfs/dbraw/zinc/24/82/78/209248278.db2.gz	ZSHLTUKTPFXWFJ-SSZFMOIBSA-N	-1	0	372.786	1.470	1	30		FDEFRM
N#CC1=C([O-])N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(Cl)cc1	ZINC000103131019	209247325	/nfs/dbraw/zinc/24/73/25/209247325.db2.gz	FBRDYYKUMLXWKM-BDAKNGLRSA-N	-1	0	369.815	1.025	1	30		FDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O	ZINC000014812330	574413669	/nfs/dbraw/zinc/41/36/69/574413669.db2.gz	GDUDOACZUAVXMK-ZSTQMYCHSA-N	-1	0	350.455	1.953	1	30	endogenous,in-man	FDEFRM
COc1cc(CC[NH+]=CC=C2C=C(C(=O)[O-])N[C@H](C(=O)[O-])C2)ccc1O	ZINC000056874780	291040909	/nfs/dbraw/zinc/04/09/09/291040909.db2.gz	SBHOSQZNRDXQAX-WSESCXGKSA-N	-1	0	360.366	1.356	1	30	biogenic,in-vitro	FDEFRM
C[C@H]1CCC(=NNc2ccc3c(c2)OCO3)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761377	209217486	/nfs/dbraw/zinc/21/74/86/209217486.db2.gz	RYPXHPXCTLROJV-ZLAABENQSA-N	-1	0	356.338	1.841	1	30		FDEFRM
C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000028229161	207955671	/nfs/dbraw/zinc/95/56/71/207955671.db2.gz	YSFYVNRABGRTNY-IACUBPJLSA-N	-1	0	350.440	1.108	1	30		FDEFRM
CCCCC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)[O-])C1=O	ZINC000014417815	207517781	/nfs/dbraw/zinc/51/77/81/207517781.db2.gz	UDSQZJMGPSRCEM-MUCABQLJSA-N	-1	0	350.411	1.914	1	30		FDEFRM
O=C([O-])c1ccc(-c2nnn(CC#CI)n2)cc1	ZINC000003596903	208242973	/nfs/dbraw/zinc/24/29/73/208242973.db2.gz	VXUWUACDOQPVMX-UHFFFAOYSA-N	-1	0	354.107	1.434	1	30		FDEFRM
C[C@H]1CCC(=NNc2ccccc2CCO)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040802320	211759679	/nfs/dbraw/zinc/75/96/79/211759679.db2.gz	LYWZYXTYZMQMHV-WZWGVQAKSA-N	-1	0	356.382	1.647	1	30		FDEFRM
O=C([O-])CN1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	ZINC000013745874	211055911	/nfs/dbraw/zinc/05/59/11/211055911.db2.gz	DDYFSJLRMHFOPK-KBPBESRZSA-N	-1	0	350.440	1.109	1	30		FDEFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1	ZINC000005138994	210228641	/nfs/dbraw/zinc/22/86/41/210228641.db2.gz	CFSPUGCLPSUAHO-SJORKVTESA-N	-1	0	370.405	1.553	1	30		FDEFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCON=C3CCCC3)[C@@H]2SC1	ZINC000029208937	211507628	/nfs/dbraw/zinc/50/76/28/211507628.db2.gz	JCGMILZVMWIADH-DOMZBBRYSA-N	-1	0	367.427	1.082	1	30		FDEFRM
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)[O-]	ZINC000013747316	211055762	/nfs/dbraw/zinc/05/57/62/211055762.db2.gz	ZPKYGEYFYLZDSX-QEJZJMRPSA-N	-1	0	364.467	1.498	1	30		FDEFRM
COC(=O)[C@@]12Oc3ccc(O)cc3C1=C([O-])C(=O)C2c1ccc(O)c(O)c1	ZINC000014718532	574413619	/nfs/dbraw/zinc/41/36/19/574413619.db2.gz	MWJUVQKVZFIANK-KXBFYZLASA-N	-1	0	370.313	1.743	1	30	endogenous,in-man	FDEFRM
CC(C)[C@H](S)C(=O)N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)[O-])C3	ZINC000026732481	581093380	/nfs/dbraw/zinc/09/33/80/581093380.db2.gz	ICVAKVXFPOSUDK-IPYPFGDCSA-N	-1	0	362.451	1.414	1	30		FDEFRM
[NH3+][C@]1(C(=O)[O-])C[C@H](C(=O)[O-])N(Cc2ccccc2C#Cc2ccccc2)C1	ZINC000029563189	210165700	/nfs/dbraw/zinc/16/57/00/210165700.db2.gz	DLMCYSYJJKBPGP-WIYYLYMNSA-N	-1	0	364.401	1.527	1	30		FDEFRM
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000003775164	581095417	/nfs/dbraw/zinc/09/54/17/581095417.db2.gz	YSFYVNRABGRTNY-UBHSHLNASA-N	-1	0	350.440	1.108	1	30	in-vivo	FDEFRM
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)/C(=C/CO)C(=O)[O-]	ZINC000017194351	210153698	/nfs/dbraw/zinc/15/36/98/210153698.db2.gz	MEXBYSAGIOJJTO-OZEZSKBQSA-N	-1	0	368.470	1.483	1	30		FDEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(C)cccc1C	ZINC000013539751	210143385	/nfs/dbraw/zinc/14/33/85/210143385.db2.gz	NCKUVLHSQLFISQ-ZDUSSCGKSA-N	-1	0	363.366	1.785	1	30		FDEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000066077563	221240065	/nfs/dbraw/zinc/24/00/65/221240065.db2.gz	ZVUCKCIRRKCEGV-VPRKZCPZSA-N	-1	0	367.467	1.665	1	30		FDEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100781486	571835795	/nfs/dbraw/zinc/83/57/95/571835795.db2.gz	GAQSCLQIDHHPEE-PWRAFWDASA-N	-1	0	362.422	1.499	1	30	endogenous,in-man	FDEFRM
CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013741610	220092154	/nfs/dbraw/zinc/09/21/54/220092154.db2.gz	VFEZBZKVMQPXIZ-ZFWWWQNUSA-N	-1	0	361.398	1.448	1	30		FDEFRM
CCOCCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1	ZINC000013764064	220093647	/nfs/dbraw/zinc/09/36/47/220093647.db2.gz	KPHZILOOIGLYMY-UHFFFAOYSA-N	-1	0	374.459	1.254	1	30		FDEFRM
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100784130	222253246	/nfs/dbraw/zinc/25/32/46/222253246.db2.gz	TVHWJBUVLOSPPI-ABKVWSIKSA-N	-1	0	362.422	1.499	1	30	endogenous,in-man	FDEFRM
CC(=O)C1=C([O-])[C@@H]2[C@@H]3[C@@H](Cc4cccc5c4[C@H]3C(=O)N5C)C(C)(C)N2C1=O	ZINC000101904548	222286937	/nfs/dbraw/zinc/28/69/37/222286937.db2.gz	CSDOXCPMZIXYPE-CGONMDNRSA-N	-1	0	366.417	1.939	1	30		FDEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000066079831	221240051	/nfs/dbraw/zinc/24/00/51/221240051.db2.gz	PERNTXXJDYKRBT-URSNFFEISA-N	-1	0	365.426	1.116	1	30		FDEFRM
CC(C)[C@H](S)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)[O-])C3	ZINC000026732484	581093504	/nfs/dbraw/zinc/09/35/04/581093504.db2.gz	ICVAKVXFPOSUDK-YDHLFZDLSA-N	-1	0	362.451	1.414	1	30		FDEFRM
C=CCN1C(=O)C[C@@]2(C1=O)C(=O)N(CCCC(=O)[O-])c1ccc(F)cc12	ZINC000014976564	220138084	/nfs/dbraw/zinc/13/80/84/220138084.db2.gz	UPVDJCOHQYEWCL-SFHVURJKSA-N	-1	0	360.341	1.220	1	30		FDEFRM
COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)[O-])c1OC	ZINC000103179239	222323339	/nfs/dbraw/zinc/32/33/39/222323339.db2.gz	NTEDBEJGQHMAKR-UHFFFAOYSA-N	-1	0	356.382	1.465	1	30		FDEFRM
CC1(C)OC2=C(C(=O)c3cc([O-])cc(O)c3C2=O)C2C=C(CO)[C@@H](O)C[C@@H]21	ZINC000014612334	560223008	/nfs/dbraw/zinc/22/30/08/560223008.db2.gz	SAUXNHFIRMCZCG-DRZSPHRISA-N	-1	0	372.373	1.455	1	30	in-vitro	FDEFRM
COC(=O)[C@]12Oc3ccc(O)cc3C1=C([O-])C(=O)C2c1ccc(O)c(O)c1	ZINC000014718534	574413629	/nfs/dbraw/zinc/41/36/29/574413629.db2.gz	MWJUVQKVZFIANK-HNAYVOBHSA-N	-1	0	370.313	1.743	1	30	endogenous,in-man	FDEFRM
C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)[O-]	ZINC000013745882	220092374	/nfs/dbraw/zinc/09/23/74/220092374.db2.gz	YABBNBJGWCCRTE-QEJZJMRPSA-N	-1	0	364.467	1.498	1	30		FDEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12COC(=O)[C@](C)(C[C@H](O)C1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100784213	222253133	/nfs/dbraw/zinc/25/31/33/222253133.db2.gz	MEKWLWHELUEYHS-AKUKFJLPSA-N	-1	0	362.422	1.499	1	30	endogenous,in-man	FDEFRM
C[C@@H]1C(=O)C2=C([O-])[C@@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@H]1O)NC2=O	ZINC000103186602	222323187	/nfs/dbraw/zinc/32/31/87/222323187.db2.gz	VTJGYKOVEXOBKN-MRFFSAJRSA-N	-1	0	373.405	1.046	1	30		FDEFRM
O=C1[C@H]2[C@H](C(=O)N1[O-])N(Cc1ccccc1)C(=O)N2Cc1ccccc1	ZINC000102956389	222314332	/nfs/dbraw/zinc/31/43/32/222314332.db2.gz	PNWCGRZCAGUPRZ-HZPDHXFCSA-N	-1	0	351.362	1.620	1	30		FDEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100781482	571835765	/nfs/dbraw/zinc/83/57/65/571835765.db2.gz	GAQSCLQIDHHPEE-ICRGGXLMSA-N	-1	0	362.422	1.499	1	30	endogenous,in-man	FDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O	ZINC000014812332	574413676	/nfs/dbraw/zinc/41/36/76/574413676.db2.gz	GDUDOACZUAVXMK-AUBPFKNRSA-N	-1	0	350.455	1.953	1	30	endogenous,in-man	FDEFRM
C=C1C(=O)[C@]23[C@H](O)[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@H]1C[C@H]3O	ZINC000040392879	205067942	/nfs/dbraw/zinc/06/79/42/205067942.db2.gz	XQDWXCVQCUOQHW-OPBMPMSJSA-N	-1	0	364.438	1.132	1	30	biogenic,in-vitro	FDEFRM
CN(CC(=O)NOC(=O)c1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000040737454	205078684	/nfs/dbraw/zinc/07/86/84/205078684.db2.gz	CEPGXHKYSQTFIP-KGLIPLIRSA-N	-1	0	362.382	1.224	1	30		FDEFRM
Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)n2ncc(S(=O)(=O)[O-])c2n1	ZINC000169347800	206254004	/nfs/dbraw/zinc/25/40/04/206254004.db2.gz	NTKPSJSLYMIHIV-WLRTZDKTSA-N	-1	0	366.315	1.232	1	30		FDEFRM
C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000028226892	581095419	/nfs/dbraw/zinc/09/54/19/581095419.db2.gz	HYYWWTBQBYRRBU-CFVMTHIKSA-N	-1	0	364.467	1.498	1	30		FDEFRM
CC(C)(C)OC(=O)N[C@H](CCNC=C1C(=O)OC(C)(C)OC1=O)C(=O)[O-]	ZINC000006493833	204250458	/nfs/dbraw/zinc/25/04/58/204250458.db2.gz	TUTOOZOOJFWTIB-UWOUAGFBSA-N	-1	0	372.374	1.504	1	30		FDEFRM
N#Cc1ccc(Cc2c(NC(N)=S)[n-]n3c2nc(=S)[nH]c3=O)cc1	ZINC000169309422	206249119	/nfs/dbraw/zinc/24/91/19/206249119.db2.gz	XWOFQGDKFUKFFI-UHFFFAOYSA-N	-1	0	357.424	1.198	1	30		FDEFRM
Cc1ccc2c(c1)[n+]([O-])c(C#N)c([N-]C(=O)c1ccc([N+](=O)[O-])s1)[n+]2[O-]	ZINC000103147700	205985184	/nfs/dbraw/zinc/98/51/84/205985184.db2.gz	RWHIQZXMRUUWRQ-UHFFFAOYSA-N	-1	0	371.334	1.509	1	30		FDEFRM
CNC(=O)c1ccc(N=NC2CC[C@@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1	ZINC000040640980	205074182	/nfs/dbraw/zinc/07/41/82/205074182.db2.gz	DYMZYMPBWXUBRA-CONVLBPTSA-N	-1	0	369.381	1.472	1	30		FDEFRM
COC(=O)[C@]12Oc3ccc(O)cc3C1=C([O-])C(=O)C2c1ccc(O)c(O)c1	ZINC000014718530	574413622	/nfs/dbraw/zinc/41/36/22/574413622.db2.gz	MWJUVQKVZFIANK-DNVCBOLYSA-N	-1	0	370.313	1.743	1	30	endogenous,in-man	FDEFRM
C=N[C@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000009212389	204358394	/nfs/dbraw/zinc/35/83/94/204358394.db2.gz	FZECHKJQHUVANE-JUFZMCDQSA-N	-1	0	361.423	1.060	1	30		FDEFRM
O=C([O-])[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)C1(S)CCCC1)CC3	ZINC000026731539	204855498	/nfs/dbraw/zinc/85/54/98/204855498.db2.gz	VJUCQNWYFINHQM-KBPBESRZSA-N	-1	0	374.462	1.703	1	30		FDEFRM
Cc1ccc2c(c1)[n+]([O-])c(C#N)c([N-]C(=O)c1ccc([N+](=O)[O-])o1)[n+]2[O-]	ZINC000103147731	205985317	/nfs/dbraw/zinc/98/53/17/205985317.db2.gz	VHWXLSDCNRXMQU-UHFFFAOYSA-N	-1	0	355.266	1.040	1	30		FDEFRM
Cc1nc(N2CCC(Cc3ccccc3)CC2)c(C#N)c(=O)n1CC(=O)[O-]	ZINC000026741004	136153301	/nfs/dbraw/zinc/15/33/01/136153301.db2.gz	WEWFWLYBCKAIQR-UHFFFAOYSA-N	-1	0	366.421	1.967	1	30		FDEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12COC(=O)[C@](C)(C[C@@H](O)C1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100784208	571841668	/nfs/dbraw/zinc/84/16/68/571841668.db2.gz	MEKWLWHELUEYHS-HKNXHDJXSA-N	-1	0	362.422	1.499	1	30	endogenous,in-man	FDEFRM
C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013747296	581095534	/nfs/dbraw/zinc/09/55/34/581095534.db2.gz	HYYWWTBQBYRRBU-QEJZJMRPSA-N	-1	0	364.467	1.498	1	30		FDEFRM
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000040380379	205067671	/nfs/dbraw/zinc/06/76/71/205067671.db2.gz	LMWXKJGGEYQKHD-SKDRFNHKSA-N	-1	0	358.441	1.963	1	30		FDEFRM
CC(C)[C@H]([N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO	ZINC000010450324	207300992	/nfs/dbraw/zinc/30/09/92/207300992.db2.gz	VSJBIWYXNLUPIE-VIFPVBQESA-N	-1	0	362.276	1.190	1	30		FDEFRM
COCOc1cc(OC)c(Br)cc1C/C(=N/[O-])C(=O)OC	ZINC000006483088	207142873	/nfs/dbraw/zinc/14/28/73/207142873.db2.gz	LPUXGDFUGOOBRQ-GDNBJRDFSA-N	-1	0	362.176	1.986	1	30		FDEFRM
C[C@@H]1CCC(=NNc2ccc3c(c2)OCO3)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465848	208255605	/nfs/dbraw/zinc/25/56/05/208255605.db2.gz	RYPXHPXCTLROJV-TUOMYPBUSA-N	-1	0	356.338	1.841	1	30		FDEFRM
C=CCNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000039632136	132300981	/nfs/dbraw/zinc/30/09/81/132300981.db2.gz	NLZYMHAOUDNJEF-UHFFFAOYSA-N	-1	0	360.389	1.320	1	30		FDEFRM
C#CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000084615410	533156381	/nfs/dbraw/zinc/15/63/81/533156381.db2.gz	FHUXSSIKFSRGNS-UHFFFAOYSA-N	-1	0	370.384	1.324	1	30		FDEFRM
CCCCCC=CC1=C(CO)C(=O)C[C@](O)(C/C=C(\C)C(=O)[O-])[C@H]1O	ZINC000043061991	208299489	/nfs/dbraw/zinc/29/94/89/208299489.db2.gz	URCJGSIEVALIMC-SJCXCURWSA-N	-1	0	352.427	1.898	1	30		FDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O	ZINC000014812334	574413670	/nfs/dbraw/zinc/41/36/70/574413670.db2.gz	GDUDOACZUAVXMK-AUGGDMFVSA-N	-1	0	350.455	1.953	1	30	endogenous,in-man	FDEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1[C@@H](O)[C@H]3O	ZINC000014812328	574413673	/nfs/dbraw/zinc/41/36/73/574413673.db2.gz	GDUDOACZUAVXMK-RCUUEMBESA-N	-1	0	350.455	1.953	1	30	endogenous,in-man	FDEFRM
N#CC1=C([O-])N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(Cl)cc1	ZINC000103131017	209246785	/nfs/dbraw/zinc/24/67/85/209246785.db2.gz	FBRDYYKUMLXWKM-RKDXNWHRSA-N	-1	0	369.815	1.025	1	30		FDEFRM
COC(=O)C1=C(C)N(CCCC(=O)[O-])C(=O)N[C@H]1c1ccc(C#N)cc1	ZINC000013125870	207451753	/nfs/dbraw/zinc/45/17/53/207451753.db2.gz	KYLPTXKKDNOXGZ-INIZCTEOSA-N	-1	0	357.366	1.936	3	30		FDEFRM
C[C@@H](C(=O)[O-])N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	ZINC000013745876	207483901	/nfs/dbraw/zinc/48/39/01/207483901.db2.gz	JJPMZCAQULXUTE-QEJZJMRPSA-N	-1	0	364.467	1.498	1	30		FDEFRM
COC(=O)c1ccccc1S(=O)([O-])=NC(=O)Nc1nccc(C)n1	ZINC000039008242	208207387	/nfs/dbraw/zinc/20/73/87/208207387.db2.gz	VGBNSONMEGTIDX-UHFFFAOYSA-N	-1	0	350.356	1.286	1	30	in-vitro	FDEFRM
CC(C)(O)[C@]1(O)CCC2=C(C(=O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)[C@H]1O	ZINC000095588732	209083034	/nfs/dbraw/zinc/08/30/34/209083034.db2.gz	UBGDAOTWVMIAKV-VMGFOFSFSA-N	-1	0	366.454	1.810	1	30		FDEFRM
C=N[C@@H](C(=O)N[C@@H]1C(=O)[C@@H]2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1	ZINC000008664616	560210757	/nfs/dbraw/zinc/21/07/57/560210757.db2.gz	FKZMKCZIADWGQT-OKWIKPQFSA-N	-1	0	360.435	1.707	1	30	in-vitro	FDEFRM
N#Cc1cccc(NC(=O)[N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1	ZINC000103262015	209250460	/nfs/dbraw/zinc/25/04/60/209250460.db2.gz	BDLIABSIEVMXPU-UHFFFAOYSA-N	-1	0	358.335	1.503	1	30		FDEFRM
CNC(=O)c1ccc(N=NC2CC[C@H](C)n3c(=O)c(C(=O)[O-])cnc32)cc1	ZINC000040640983	208261228	/nfs/dbraw/zinc/26/12/28/208261228.db2.gz	DYMZYMPBWXUBRA-ADUAYUHLSA-N	-1	0	369.381	1.472	1	30		FDEFRM
C[C@@H]1CCC(=NNc2ccccc2CCO)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040802315	211759374	/nfs/dbraw/zinc/75/93/74/211759374.db2.gz	LYWZYXTYZMQMHV-GINCOOJBSA-N	-1	0	356.382	1.647	1	30		FDEFRM
C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)NCc1ccccc1	ZINC000029211022	210164990	/nfs/dbraw/zinc/16/49/90/210164990.db2.gz	KXHGVZXYKUXJAY-ZDUSSCGKSA-N	-1	0	364.354	1.237	1	30		FDEFRM
N#Cc1ccc2cc3c(=O)[n-]c(=O)nc-3n(-c3ccc4c[nH]nc4c3)c2c1	ZINC000096282689	222110355	/nfs/dbraw/zinc/11/03/55/222110355.db2.gz	MQJRWTVXGBUOTK-UHFFFAOYSA-N	-1	0	354.329	1.927	1	30		FDEFRM
COc1cc([N-]c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC	ZINC000102917803	222313559	/nfs/dbraw/zinc/31/35/59/222313559.db2.gz	CINIAHWRAYVORB-UHFFFAOYSA-N	-1	0	368.349	1.748	1	30		FDEFRM
CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)O[C@]1(O)C(=O)OC	ZINC000013366065	210181027	/nfs/dbraw/zinc/18/10/27/210181027.db2.gz	YRVWWGFREKZPIN-IBGZPJMESA-N	-1	0	360.362	1.609	1	30	in-vivo	FDEFRM
N#Cc1ccc(NC(=NS(=O)(=O)c2ccccc2)NCC(=O)[O-])cc1	ZINC000026572415	211450939	/nfs/dbraw/zinc/45/09/39/211450939.db2.gz	YDZCLWPEBZNSFS-UHFFFAOYSA-N	-1	0	358.379	1.389	1	30		FDEFRM
N#Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1	ZINC000103262019	222329773	/nfs/dbraw/zinc/32/97/73/222329773.db2.gz	MCTCFDVBHSRTAO-UHFFFAOYSA-N	-1	0	358.335	1.503	1	30		FDEFRM
CC(C)[C@H](CC(=O)NO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000026247121	211444309	/nfs/dbraw/zinc/44/43/09/211444309.db2.gz	BVOSNWUHKBINDI-DZGCQCFKSA-N	-1	0	361.398	1.448	1	30		FDEFRM
O=C(NCCS(=O)(=O)[O-])[C@@H](CS)Cc1cccc2ccccc21	ZINC000013449863	211034563	/nfs/dbraw/zinc/03/45/63/211034563.db2.gz	OUBJJDFMWUDWTB-CQSZACIVSA-N	-1	0	353.465	1.932	1	30		FDEFRM
N#CC1=C([O-])N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(Cl)cc1	ZINC000103131015	222322208	/nfs/dbraw/zinc/32/22/08/222322208.db2.gz	FBRDYYKUMLXWKM-IUCAKERBSA-N	-1	0	369.815	1.025	1	30		FDEFRM
CNS(=O)(=O)c1ccc2c(c1)/C(=C1/[N-]c3ccccc3C1=O)C(=O)N2	ZINC000102957787	222315314	/nfs/dbraw/zinc/31/53/14/222315314.db2.gz	JDWAWENQUFCHCT-PFONDFGASA-N	-1	0	355.375	1.566	1	30		FDEFRM
Cc1ccc2occ(C=CC(=O)c3c([O-])n(C)c(=O)n(C)c3=O)c(=O)c2c1	ZINC000103202593	222324694	/nfs/dbraw/zinc/32/46/94/222324694.db2.gz	IMJQQSOOUKIREG-AATRIKPKSA-N	-1	0	368.345	1.350	1	30		FDEFRM
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013741609	211055726	/nfs/dbraw/zinc/05/57/26/211055726.db2.gz	VFEZBZKVMQPXIZ-HIFRSBDPSA-N	-1	0	361.398	1.448	1	30		FDEFRM
CCOc1ccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCCC2)cc1	ZINC000013116658	211024579	/nfs/dbraw/zinc/02/45/79/211024579.db2.gz	YUEWLNJMCQFPCN-QNGOZBTKSA-N	-1	0	353.382	1.421	3	30		FDEFRM
O=C1[C@@H]2[C@@H](C(=O)N1[O-])N(Cc1ccccc1)C(=O)N2Cc1ccccc1	ZINC000001623750	210362218	/nfs/dbraw/zinc/36/22/18/210362218.db2.gz	PNWCGRZCAGUPRZ-HOTGVXAUSA-N	-1	0	351.362	1.620	1	30		FDEFRM
C[C@@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026478273	581095478	/nfs/dbraw/zinc/09/54/78/581095478.db2.gz	YSFYVNRABGRTNY-XBFCOCLRSA-N	-1	0	350.440	1.108	1	30		FDEFRM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO)c1ccccc1	ZINC000013439887	220067544	/nfs/dbraw/zinc/06/75/44/220067544.db2.gz	LWQVGCDPZDYMHI-BBRMVZONSA-N	-1	0	355.394	1.097	1	30		FDEFRM
N#Cc1c2cc(SCC(=O)[O-])nc(N)c2c(N)nc1N1CCCCC1	ZINC000003326524	136151733	/nfs/dbraw/zinc/15/17/33/136151733.db2.gz	BGYDUWHYSPAIGF-UHFFFAOYSA-N	-1	0	358.427	1.833	3	30		FDEFRM
CC[C@H](C(=O)NCC(=O)N(O)CCC[P@@](=O)([O-])O)c1ccccc1	ZINC000013644071	220080213	/nfs/dbraw/zinc/08/02/13/220080213.db2.gz	JADIYOQEKLLKLN-ZDUSSCGKSA-N	-1	0	358.331	1.082	1	30		FDEFRM
O=C(/C=C/c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NO	ZINC000100849882	222255595	/nfs/dbraw/zinc/25/55/95/222255595.db2.gz	IKLORKBSKYBOFG-XCVCLJGOSA-N	-1	0	363.351	1.914	1	30		FDEFRM
O=C([O-])[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)NO)Cc1ccccc1	ZINC000029545805	220607915	/nfs/dbraw/zinc/60/79/15/220607915.db2.gz	LOZHIAIAXILPEC-DLBZAZTESA-N	-1	0	370.405	1.553	1	30		FDEFRM
CN(C)c1ccc(-c2nnc([N-]c3ncc(C(=O)NO)cn3)s2)cc1	ZINC000072126278	221411064	/nfs/dbraw/zinc/41/10/64/221411064.db2.gz	SWGHXLSUVWIYAM-UHFFFAOYSA-N	-1	0	357.399	1.924	1	30		FDEFRM
N#Cc1ccc2cc3c(=O)[n-]c(=O)nc-3n(-c3cccc4n[nH]cc43)c2c1	ZINC000096282688	222110414	/nfs/dbraw/zinc/11/04/14/222110414.db2.gz	KDFUHGSKLVUMTH-UHFFFAOYSA-N	-1	0	354.329	1.927	1	30		FDEFRM
C[C@H]1CCC(N=Nc2ccccc2C(=O)[O-])c2ncc(C(=O)NO)c(=O)n21	ZINC000100761022	222251787	/nfs/dbraw/zinc/25/17/87/222251787.db2.gz	YZDOFYWRPVZVQD-UTUXFNOQSA-N	-1	0	371.353	1.232	1	30		FDEFRM
CCC(=O)CC/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)[O-])C1=O	ZINC000059086767	221123994	/nfs/dbraw/zinc/12/39/94/221123994.db2.gz	HXIWCEVPZJLOTE-GFEZWCFYSA-N	-1	0	364.394	1.093	1	30		FDEFRM
C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013590055	220076854	/nfs/dbraw/zinc/07/68/54/220076854.db2.gz	YSFYVNRABGRTNY-FPMFFAJLSA-N	-1	0	350.440	1.108	1	30		FDEFRM
COc1ccc(-n2c3cc(C#N)ccc3cc3c(=O)[n-]c(=O)nc2-3)cc1O	ZINC000096282698	222110546	/nfs/dbraw/zinc/11/05/46/222110546.db2.gz	TZNNRZWASTTWMI-UHFFFAOYSA-N	-1	0	360.329	1.765	1	30		FDEFRM
C[C@@](Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000013528326	220072473	/nfs/dbraw/zinc/07/24/73/220072473.db2.gz	LRKAQINIHXCVHD-IBGZPJMESA-N	-1	0	356.378	1.755	1	30		FDEFRM
CC(C)[C@H](C(=O)NO)N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1	ZINC000096934274	222142404	/nfs/dbraw/zinc/14/24/04/222142404.db2.gz	NTDGKPHATDVYNT-CQSZACIVSA-N	-1	0	373.406	1.079	1	30		FDEFRM
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NO)cc1	ZINC000013764066	220093824	/nfs/dbraw/zinc/09/38/24/220093824.db2.gz	HYKIXGPXDGBTKU-UHFFFAOYSA-N	-1	0	364.423	1.434	1	30		FDEFRM
N#Cc1ccc2cc3c(=O)[n-]c(=O)nc-3n(-c3cccc(CC(N)=O)c3)c2c1	ZINC000096282694	222111523	/nfs/dbraw/zinc/11/15/23/222111523.db2.gz	WNZCUVYMPKHQGT-UHFFFAOYSA-N	-1	0	371.356	1.078	1	30		FDEFRM