smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCC(=Nc1ccc(N)cc1)C1=C([O-])[C@H](C(=O)OC)C(C)(C)CC1=O	ZINC000101720998	205965444	/nfs/dbraw/zinc/96/54/44/205965444.db2.gz	LSOXQELUAOQYEX-MMTNMYCKSA-N	-1	0	372.465	4.132	1	30		FIEFRM
COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1)C=CC(C)(C)O2	ZINC000014557879	571711813	/nfs/dbraw/zinc/71/18/13/571711813.db2.gz	CVMUWVCGBFJJFI-RMKNXTFCSA-N	-1	0	352.386	4.187	1	30	endogenous,in-man	FIEFRM
Cc1ccccc1[C@H](Oc1cc(OCc2cccnc2)ccc1C#N)C(=O)[O-]	ZINC000013558060	204534896	/nfs/dbraw/zinc/53/48/96/204534896.db2.gz	UNPSSUUNLAENBV-NRFANRHFSA-N	-1	0	374.396	4.045	1	30		FIEFRM
N#Cc1c(=O)[n-]c(-c2ccc(Br)cc2)cc1-c1ccccc1O	ZINC000045284340	205119245	/nfs/dbraw/zinc/11/92/45/205119245.db2.gz	YVBASZTXTKDBIJ-UHFFFAOYSA-N	-1	0	367.202	4.049	1	30		FIEFRM
CCc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)c(C(=O)[O-])n1C	ZINC000038147779	205038346	/nfs/dbraw/zinc/03/83/46/205038346.db2.gz	RTLYHQVKSKQSSZ-UHFFFAOYSA-N	-1	0	360.413	4.500	1	30		FIEFRM
CCc1c(C#N)c(-c2ccc(-c3cccc(C#N)c3)cc2)c(C(=O)[O-])n1C	ZINC000038147769	205039157	/nfs/dbraw/zinc/03/91/57/205039157.db2.gz	RXPDWHUHHQMZGM-UHFFFAOYSA-N	-1	0	355.397	4.363	1	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2c2cccnc2)cc1	ZINC000062224733	205290575	/nfs/dbraw/zinc/29/05/75/205290575.db2.gz	HOVPLVSSKTXBLD-OAQYLSRUSA-N	-1	0	368.396	4.007	1	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2ccco2)cc1	ZINC000058568827	205276938	/nfs/dbraw/zinc/27/69/38/205276938.db2.gz	LWBVSMGMZQVVHY-IBGZPJMESA-N	-1	0	357.369	4.205	1	30		FIEFRM
O=c1[nH]c2c(Cl)c(Cl)ccc2c([O-])c1N=Nc1cccc(F)c1	ZINC000096910623	205885627	/nfs/dbraw/zinc/88/56/27/205885627.db2.gz	MUZMHJBSOGNVPY-BKUYFWCQSA-N	-1	0	352.152	4.385	1	30		FIEFRM
C#CCN1C=N[C@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl	ZINC000040420814	581094238	/nfs/dbraw/zinc/09/42/38/581094238.db2.gz	WOXKYLUKPGPICT-MSOLQXFVSA-N	-1	0	361.228	4.164	1	30		FIEFRM
COC(=O)CCCC[C@@H](O)/C=C/C#CCCCCCCCCCC(=O)[O-]	ZINC000026578783	203869250	/nfs/dbraw/zinc/86/92/50/203869250.db2.gz	VHYJVNTYIRSPCP-LSSBLYJVSA-N	-1	0	366.498	4.236	1	30		FIEFRM
CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008654238	204337855	/nfs/dbraw/zinc/33/78/55/204337855.db2.gz	OIUGRIXNIFLTPJ-CMLHKUKGSA-N	-1	0	352.415	4.009	1	30		FIEFRM
CC1=C(C)C(=O)C([C@H](CCCCCC(=O)[O-])c2cccnc2)=C(C)C1=O	ZINC000038153642	205038262	/nfs/dbraw/zinc/03/82/62/205038262.db2.gz	DTTLUQGMHTYYCT-QGZVFWFLSA-N	-1	0	355.434	4.005	1	30		FIEFRM
O=S(=O)([O-])c1cc(O)c(/N=C/c2c[nH]c3ccccc23)c2ccccc21	ZINC000040379633	205068048	/nfs/dbraw/zinc/06/80/48/205068048.db2.gz	BZUSNHPBKKLYPK-SRZZPIQSSA-N	-1	0	366.398	4.024	1	30		FIEFRM
COc1c(CC=C(C)C)c(O)cc([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000040895402	205084118	/nfs/dbraw/zinc/08/41/18/205084118.db2.gz	MFZJQZIWPCJMCW-YRNVUSSQSA-N	-1	0	354.402	4.217	1	30		FIEFRM
COc1c2ccoc2cc([O-])c1C(=O)C1=Cn2c(nc3ccccc32)CN=C1	ZINC000040878620	205084337	/nfs/dbraw/zinc/08/43/37/205084337.db2.gz	NRRQBOVJBZXBKH-UHFFFAOYSA-N	-1	0	373.368	4.029	1	30		FIEFRM
C[C@H](O)c1ccc(NC(=O)c2ncc(C#N)[n-]2)c(C2=CCC(C)(C)CC2)c1	ZINC000103285578	205990936	/nfs/dbraw/zinc/99/09/36/205990936.db2.gz	WQWLEPCFOSTENN-ZDUSSCGKSA-N	-1	0	364.449	4.180	1	30		FIEFRM
CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)C2=C1C([O-])=C(C(C)C)C(=O)C2=O	ZINC000005501004	291079836	/nfs/dbraw/zinc/07/98/36/291079836.db2.gz	XDBVTCDGDQLEKG-SOHPYSCWSA-N	-1	0	374.477	4.071	1	30	biogenic,in-vitro	FIEFRM
O=C([N-]S(=O)(=O)c1cc2ccccc2o1)c1ccc(Cl)cc1Cl	ZINC000003959914	204116729	/nfs/dbraw/zinc/11/67/29/204116729.db2.gz	FFMBESZUZKEYOJ-UHFFFAOYSA-N	-1	0	370.213	4.433	1	30		FIEFRM
N#Cc1ccc(Nc2nc(=O)[n-]c(Cc3c(Cl)cccc3Cl)n2)cc1	ZINC000005932836	204231188	/nfs/dbraw/zinc/23/11/88/204231188.db2.gz	XPTRGYGGPQDECG-UHFFFAOYSA-N	-1	0	372.215	4.090	1	30		FIEFRM
CCc1c(C#N)c(-c2ccc(-c3ccc(OC)cc3)cc2)c(C(=O)[O-])n1C	ZINC000038147780	205038246	/nfs/dbraw/zinc/03/82/46/205038246.db2.gz	LCLAOPHWWQRJEX-UHFFFAOYSA-N	-1	0	360.413	4.500	1	30		FIEFRM
O=S(=O)([O-])c1cc(O)c(/N=C/c2cccc(Cl)c2)c2ccccc21	ZINC000098082544	205935057	/nfs/dbraw/zinc/93/50/57/205935057.db2.gz	PZBFMQUNIVFDNT-VXLYETTFSA-N	-1	0	361.806	4.196	1	30		FIEFRM
O=C([O-])COc1ccc(Cl)cc1C#Cc1ccccc1C(F)(F)F	ZINC000073195726	203799828	/nfs/dbraw/zinc/79/98/28/203799828.db2.gz	VRELBKAXWSHHJN-UHFFFAOYSA-N	-1	0	354.711	4.222	1	30		FIEFRM
CCC(CC)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000045284271	205118599	/nfs/dbraw/zinc/11/85/99/205118599.db2.gz	IDOOHQMCKCFPKO-UHFFFAOYSA-N	-1	0	358.434	4.273	1	30		FIEFRM
O=C([O-])c1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1Cl	ZINC000061948852	205288892	/nfs/dbraw/zinc/28/88/92/205288892.db2.gz	OMIJGGRBKAXILZ-CQSZACIVSA-N	-1	0	370.788	4.297	3	30		FIEFRM
O=C([O-])c1cc(F)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O	ZINC000066097961	205364005	/nfs/dbraw/zinc/36/40/05/205364005.db2.gz	JKFRNLRTGXTXAX-DUXPYHPUSA-N	-1	0	355.148	4.432	1	30		FIEFRM
O=C([O-])CNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2	ZINC000082144549	570856407	/nfs/dbraw/zinc/85/64/07/570856407.db2.gz	PPEKDYIIMWJSGI-YRNRMSPPSA-N	-1	0	366.392	4.041	2	30		FIEFRM
CCOC(=O)C1=C([O-])CSC1=Nc1ccc2cc3ccccc3cc2c1	ZINC000101701178	209228810	/nfs/dbraw/zinc/22/88/10/209228810.db2.gz	RTSOHJYTSZZSNW-UHFFFAOYSA-N	-1	0	363.438	4.496	1	30		FIEFRM
CC(C=CC(=O)C1=C([O-])CN(C)C1=O)=Cc1ccc(-c2ccccc2)cc1	ZINC000100756621	209217924	/nfs/dbraw/zinc/21/79/24/209217924.db2.gz	LJAFWTZFMRSBLH-LZKYXZFFSA-N	-1	0	359.425	4.166	1	30		FIEFRM
CC(C)N1C(=O)CC(C)(C)c2ccc(C#Cc3ccc(C(=O)[O-])cc3)cc21	ZINC000026404528	535125470	/nfs/dbraw/zinc/12/54/70/535125470.db2.gz	VGLHTUDDTCWTJC-UHFFFAOYSA-N	-1	0	361.441	4.207	1	30		FIEFRM
CCCCCOc1nc2ccccc2cc1[C@@H](O)CC#CCCCC(=O)[O-]	ZINC000028526947	581097169	/nfs/dbraw/zinc/09/71/69/581097169.db2.gz	XYAOXOLKBMMGPK-FQEVSTJZSA-N	-1	0	369.461	4.486	1	30		FIEFRM
COc1ccc(N=Nc2c([O-])c3c(Cl)ccc(Cl)c3[nH]c2=O)cc1	ZINC000096910620	209161599	/nfs/dbraw/zinc/16/15/99/209161599.db2.gz	SMIAYEWVFACWNN-STZFKDTASA-N	-1	0	364.188	4.254	1	30		FIEFRM
COc1ccc(N=Nc2c([O-])c3ccc(Cl)c(Cl)c3[nH]c2=O)cc1	ZINC000096910606	209161652	/nfs/dbraw/zinc/16/16/52/209161652.db2.gz	PPZXHLOGXSDOQB-STZFKDTASA-N	-1	0	364.188	4.254	1	30		FIEFRM
COc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2)c([O-])c1	ZINC000096909396	209160866	/nfs/dbraw/zinc/16/08/66/209160866.db2.gz	PCFCHKZLDOEQDT-XVNBXDOJSA-N	-1	0	363.207	4.068	1	30		FIEFRM
COc1cc(/C=C/C(=O)c2ccc3c(c2[O-])C=CC(C)(C)O3)ccc1O	ZINC000014557873	220127694	/nfs/dbraw/zinc/12/76/94/220127694.db2.gz	WNUBZQVPFKTBOZ-QPJJXVBHSA-N	-1	0	352.386	4.187	1	30	in-vivo	FIEFRM
CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)[O-])cc3)ccc21	ZINC000026404440	535125968	/nfs/dbraw/zinc/12/59/68/535125968.db2.gz	ITBZJOLQGJHZTG-UHFFFAOYSA-N	-1	0	361.441	4.207	1	30		FIEFRM
C=C1C(=NNc2ccc(C(=O)OCCCC)cc2)C(=O)N=C([O-])C1C#N	ZINC000102678843	209239313	/nfs/dbraw/zinc/23/93/13/209239313.db2.gz	IBWMERFETDXLRG-DQRAZIAOSA-N	-1	0	354.366	4.045	1	30		FIEFRM
CC1=C([O-])[C@@](C)(Cc2ccc(-c3ccc(C(=O)[O-])cc3)cc2)SC1=O	ZINC000101125896	209221441	/nfs/dbraw/zinc/22/14/41/209221441.db2.gz	YMFUYZIFXVRDMR-HXUWFJFHSA-N	-1	0	354.427	4.458	1	30		FIEFRM
CCCCCOc1nc2ccccc2cc1[C@H](O)CC#CCCCC(=O)[O-]	ZINC000028526950	206752765	/nfs/dbraw/zinc/75/27/65/206752765.db2.gz	XYAOXOLKBMMGPK-HXUWFJFHSA-N	-1	0	369.461	4.486	1	30		FIEFRM
S=c1[n-]nc(-c2ccccn2)n1N=Cc1c(Cl)cccc1Cl	ZINC000013108311	207451350	/nfs/dbraw/zinc/45/13/50/207451350.db2.gz	XVZGGBMIHMNKKL-LSCVHKIXSA-N	-1	0	350.234	4.192	1	30		FIEFRM
Cc1c(-c2ccnc3c(C#N)cccc23)c2cc(C)ccc2n1CC(=O)[O-]	ZINC000036127012	208148150	/nfs/dbraw/zinc/14/81/50/208148150.db2.gz	XUGPSRPVEIUUDA-UHFFFAOYSA-N	-1	0	355.397	4.430	1	30		FIEFRM
O=C([O-])c1cc(F)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O	ZINC000066079676	208695017	/nfs/dbraw/zinc/69/50/17/208695017.db2.gz	OVLPLOLPNCSCNQ-DAFODLJHSA-N	-1	0	355.148	4.432	1	30		FIEFRM
O=C([O-])CNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2	ZINC000082144547	570856444	/nfs/dbraw/zinc/85/64/44/570856444.db2.gz	PPEKDYIIMWJSGI-RZQQEMMASA-N	-1	0	366.392	4.041	2	30		FIEFRM
C[C@H](C=O)CCCCCC[C@H](CCCC=CC(=O)[O-])Cc1ccc(=O)[nH]c1	ZINC000103564572	291082740	/nfs/dbraw/zinc/08/27/40/291082740.db2.gz	HBBDDAOMYFUAHX-AFCAKZNGSA-N	-1	0	374.501	4.306	1	30	biogenic,in-vitro	FIEFRM
COc1cc(/C(=N/[O-])c2csc(-c3ccccc3)n2)cc(OC)c1OC	ZINC000101979723	209232588	/nfs/dbraw/zinc/23/25/88/209232588.db2.gz	SZRQTLVXRKLXJZ-FXBPSFAMSA-N	-1	0	370.430	4.063	1	30		FIEFRM
CC1=C([O-])[C@](C)(Cc2ccc(-c3ccc(C(=O)[O-])cc3)cc2)SC1=O	ZINC000101125897	209221909	/nfs/dbraw/zinc/22/19/09/209221909.db2.gz	YMFUYZIFXVRDMR-FQEVSTJZSA-N	-1	0	354.427	4.458	1	30		FIEFRM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1	ZINC000006948632	207179743	/nfs/dbraw/zinc/17/97/43/207179743.db2.gz	SHEARHMNYNGJJR-UHFFFAOYSA-N	-1	0	366.442	4.377	1	30		FIEFRM
N#Cc1c(=O)[n-]c(-c2ccccc2O)cc1-c1ccccc1Br	ZINC000029546409	207992867	/nfs/dbraw/zinc/99/28/67/207992867.db2.gz	HNXOXMAJZOCRJC-UHFFFAOYSA-N	-1	0	367.202	4.049	1	30		FIEFRM
Cc1nc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2C2CCCC2)ccc1C#N	ZINC000113807501	209339723	/nfs/dbraw/zinc/33/97/23/209339723.db2.gz	RJQJDEABEOFARD-HXUWFJFHSA-N	-1	0	374.444	4.133	1	30		FIEFRM
COC(=O)[C@@H]1C([O-])=C(C=Nc2ccc3ccccc3c2)C(=O)CC1(C)C	ZINC000101570344	209227805	/nfs/dbraw/zinc/22/78/05/209227805.db2.gz	ACBQKYZKHXCMSW-YPKZHZFPSA-N	-1	0	351.402	4.142	1	30		FIEFRM
COc1ccc([C@]2(C#N)C[C@H]3C[C@@H](C(=O)[O-])C[C@H]3C2)cc1OC1CCCC1	ZINC000100777413	209217280	/nfs/dbraw/zinc/21/72/80/209217280.db2.gz	KLQIHSRSOJJAMH-VMKGNVPRSA-N	-1	0	369.461	4.299	1	30		FIEFRM
COc1ccc(/C=C/C(=O)c2ccc3c(c2[O-])C=CC(C)(C)O3)cc1OC	ZINC000014557876	220126907	/nfs/dbraw/zinc/12/69/07/220126907.db2.gz	NPDBZFZFFJSOFA-VMPITWQZSA-N	-1	0	366.413	4.490	1	30		FIEFRM
N#Cc1c(-c2ccc(F)cc2)nc(=S)[nH]c1NN=Cc1ccc(F)cc1	ZINC000096932742	209162951	/nfs/dbraw/zinc/16/29/51/209162951.db2.gz	ZZNOZHSXDGVQEX-LSHDLFTRSA-N	-1	0	367.384	4.028	1	30		FIEFRM
CCc1cccc(Nc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)c1	ZINC000095586980	209082673	/nfs/dbraw/zinc/08/26/73/209082673.db2.gz	AWNJNSRCQQLWKN-UHFFFAOYSA-N	-1	0	350.809	4.268	1	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2c2ccco2)cc1	ZINC000062224737	581098531	/nfs/dbraw/zinc/09/85/31/581098531.db2.gz	LWBVSMGMZQVVHY-LJQANCHMSA-N	-1	0	357.369	4.205	1	30		FIEFRM
COC(=O)[C@H]1C([O-])=C(C=Nc2ccc3ccccc3c2)C(=O)CC1(C)C	ZINC000101570339	209228042	/nfs/dbraw/zinc/22/80/42/209228042.db2.gz	ACBQKYZKHXCMSW-FNLSEGDXSA-N	-1	0	351.402	4.142	1	30		FIEFRM
O=C(C=Cc1ccc(C(F)(F)F)cc1)c1c(=O)[nH]c2ccccc2c1[O-]	ZINC000096938803	209163647	/nfs/dbraw/zinc/16/36/47/209163647.db2.gz	GXYFGKRFLYJZPH-JXMROGBWSA-N	-1	0	359.303	4.149	1	30		FIEFRM
COc1cc(Br)cc(/C=C/C(=O)c2ccccc2[O-])c1OC	ZINC000096923901	209161929	/nfs/dbraw/zinc/16/19/29/209161929.db2.gz	CEYRFGWGPWCINV-BQYQJAHWSA-N	-1	0	363.207	4.068	1	30		FIEFRM
N#Cc1c([O-])c2c(cc(Cl)n2-c2ccc(-c3ccsc3)cc2)[nH]c1=O	ZINC000096913628	209161844	/nfs/dbraw/zinc/16/18/44/209161844.db2.gz	SPFGDGBQOVJWBA-UHFFFAOYSA-N	-1	0	367.817	4.278	1	30		FIEFRM
O=C(/C=C/c1cc(Br)c(Br)[nH]1)c1ccccc1[O-]	ZINC000096910052	209160544	/nfs/dbraw/zinc/16/05/44/209160544.db2.gz	YNUHHUNARMDMTK-AATRIKPKSA-N	-1	0	371.028	4.141	1	30		FIEFRM
C/C(C=C(Br)Br)=C\[C@@]1(C)SC([O-])=C(C)C1=O	ZINC000026662598	207919986	/nfs/dbraw/zinc/91/99/86/207919986.db2.gz	XCEPLIXQMFYHGH-MVIFTORASA-N	-1	0	368.090	4.428	1	30		FIEFRM
C/C(=N\OC(C)(C)C)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977032	220590134	/nfs/dbraw/zinc/59/01/34/220590134.db2.gz	RCGSIJTUGZRHLI-QGMBQPNBSA-N	-1	0	372.796	4.141	1	30		FIEFRM
C#CCN1C=N[C@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl	ZINC000040420818	581094184	/nfs/dbraw/zinc/09/41/84/581094184.db2.gz	WOXKYLUKPGPICT-QZTJIDSGSA-N	-1	0	361.228	4.164	1	30		FIEFRM
C#CCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl	ZINC000040420820	581094307	/nfs/dbraw/zinc/09/43/07/581094307.db2.gz	WOXKYLUKPGPICT-ZWKOTPCHSA-N	-1	0	361.228	4.164	1	30		FIEFRM
C=C1CCC[C@H]2[C@](C)(CC([O-])=C3C(=O)O[C@@H](OC)C3=O)[C@@H](C)CC[C@]12C	ZINC000101697552	209228989	/nfs/dbraw/zinc/22/89/89/209228989.db2.gz	LTLBDIPYZNUXAV-FVFARJRBSA-N	-1	0	362.466	4.086	1	30		FIEFRM
O=C([O-])CCC(=O)N(O)c1cccc(OCc2ccc3ccccc3c2)c1	ZINC000029222793	207986339	/nfs/dbraw/zinc/98/63/39/207986339.db2.gz	VVTSJWXHSHLBFL-UHFFFAOYSA-N	-1	0	365.385	4.006	1	30		FIEFRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000095591131	209083487	/nfs/dbraw/zinc/08/34/87/209083487.db2.gz	OEPNEEPBUNSMSS-WEVVVXLNSA-N	-1	0	351.358	4.381	1	30		FIEFRM
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C([O-])C=C(CO)C(=O)C1=O	ZINC000043606403	210187877	/nfs/dbraw/zinc/18/78/77/210187877.db2.gz	KNEPVLLGXUSFJS-SGXKBVARSA-N	-1	0	358.478	4.058	3	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2ccccn2)cc1	ZINC000062224735	212029785	/nfs/dbraw/zinc/02/97/85/212029785.db2.gz	HEWQWUUXRBLYKO-NRFANRHFSA-N	-1	0	368.396	4.007	1	30		FIEFRM
COc1ccc([C@]2(C#N)C[C@H]3C[C@H](C(=O)[O-])C[C@H]3C2)cc1OC1CCCC1	ZINC000100777095	222252723	/nfs/dbraw/zinc/25/27/23/222252723.db2.gz	KLQIHSRSOJJAMH-YUZJZSIESA-N	-1	0	369.461	4.299	1	30		FIEFRM
C=CCc1c(C)nc(-c2csc(C)n2)nc1Nc1ccc(C(=O)[O-])cc1	ZINC000071294523	210064036	/nfs/dbraw/zinc/06/40/36/210064036.db2.gz	PECOMLIPOQECGB-UHFFFAOYSA-N	-1	0	366.446	4.387	1	30		FIEFRM
O=C([O-])c1cc(F)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O	ZINC000066080469	221240521	/nfs/dbraw/zinc/24/05/21/221240521.db2.gz	BZRPDUHBADQSIQ-SNAWJCMRSA-N	-1	0	355.148	4.432	1	30		FIEFRM
Cc1cc(Cl)cc2c1N(C)C(=O)C(=C([S-])N(C)c1ccccc1)C2=O	ZINC000101258828	132233762	/nfs/dbraw/zinc/23/37/62/132233762.db2.gz	WFCMGYKVSZORMD-XDJHFCHBSA-N	-1	0	372.877	4.085	1	30		FIEFRM
O=C(C=C([O-])c1ccc(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101234150	222266817	/nfs/dbraw/zinc/26/68/17/222266817.db2.gz	WSOGLRMDSHQGDC-YWEYNIOJSA-N	-1	0	352.152	4.266	1	30		FIEFRM
C=C(C)[C@@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2[O-])cc(OC)c1O	ZINC000098084875	222227679	/nfs/dbraw/zinc/22/76/79/222227679.db2.gz	JHZHFQPOLQIURR-OQHXTRMZSA-N	-1	0	354.402	4.388	1	30		FIEFRM
COc1ccc([C@@]2(C#N)C[C@H]3C[C@H](C(=O)[O-])C[C@H]3C2)cc1OC1CCCC1	ZINC000100777259	222253171	/nfs/dbraw/zinc/25/31/71/222253171.db2.gz	KLQIHSRSOJJAMH-OFWUGVANSA-N	-1	0	369.461	4.299	1	30		FIEFRM
CCOc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(O)cc1	ZINC000101708788	222282157	/nfs/dbraw/zinc/28/21/57/222282157.db2.gz	SCKXXMPRDJDAED-RGVLZGJSSA-N	-1	0	357.797	4.086	1	30		FIEFRM
COC1=C(C)C(=O)c2c(O)c3c(cc2C1=O)O[C@H](C)[C@]3(C)CCC=C(C)C	ZINC000001630728	210148340	/nfs/dbraw/zinc/14/83/40/210148340.db2.gz	QAXYHXVBDHVKGC-DMZKTXOQSA-N	-1	0	370.445	4.477	1	30	in-vitro	FIEFRM
CC(C)(COC(=O)c1ccccc1)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000014454968	211092822	/nfs/dbraw/zinc/09/28/22/211092822.db2.gz	OYMXVGBCNMQSNT-UHFFFAOYSA-N	-1	0	364.397	4.151	1	30	biogenic,in-vitro	FIEFRM
C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2[O-])cc(OC)c1O	ZINC000098084876	222227742	/nfs/dbraw/zinc/22/77/42/222227742.db2.gz	JHZHFQPOLQIURR-LJLILKBBSA-N	-1	0	354.402	4.388	1	30		FIEFRM
C=C(C)[C@@H](C)c1cc(/C=C/C(=O)c2c([O-])cc(O)cc2O)cc(OC)c1O	ZINC000098084873	222227806	/nfs/dbraw/zinc/22/78/06/222227806.db2.gz	XDMNEUBJCSHYRB-BTDICHCPSA-N	-1	0	370.401	4.093	1	30		FIEFRM
COC(=O)[C@H]1C([O-])=C(C=Nc2cccc3ccccc32)C(=O)CC1(C)C	ZINC000101570459	222278381	/nfs/dbraw/zinc/27/83/81/222278381.db2.gz	ZYTUYIMXECTBIT-FNLSEGDXSA-N	-1	0	351.402	4.142	1	30		FIEFRM
O=C(N=S(=O)([O-])c1csc2ccccc21)Nc1ccc(Cl)cc1	ZINC000000606265	210252140	/nfs/dbraw/zinc/25/21/40/210252140.db2.gz	IVODCKQKNQQFHA-UHFFFAOYSA-N	-1	0	366.851	4.270	1	30		FIEFRM
COC1=C(C)C(=O)c2c(O)c3c(cc2C1=O)O[C@@H](C)[C@@]3(C)CCC=C(C)C	ZINC000001630729	210148283	/nfs/dbraw/zinc/14/82/83/210148283.db2.gz	QAXYHXVBDHVKGC-WHEQGISXSA-N	-1	0	370.445	4.477	1	30	in-vitro	FIEFRM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C3[O-]	ZINC000014514798	211093031	/nfs/dbraw/zinc/09/30/31/211093031.db2.gz	TZUMPSGMPXZTHQ-OBUPJUAISA-N	-1	0	358.478	4.200	1	30		FIEFRM
CC(C=CC(=O)C1=C([O-])[C@@H]2CCCN2C1=O)=Cc1ccc2ccccc2c1	ZINC000100756490	222252283	/nfs/dbraw/zinc/25/22/83/222252283.db2.gz	YIQOVUIBXLQTNC-YZHWLVMESA-N	-1	0	359.425	4.185	1	30		FIEFRM
CC(C)=CCc1c2[nH]cc(C3C(=O)C(=O)C=C([O-])C3=O)c2ccc1Cl	ZINC000100956414	222257660	/nfs/dbraw/zinc/25/76/60/222257660.db2.gz	HJKTZOYFXLORBH-UHFFFAOYSA-N	-1	0	357.793	4.193	1	30		FIEFRM
N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)[O-])c1ccccc1	ZINC000013558008	211039320	/nfs/dbraw/zinc/03/93/20/211039320.db2.gz	AXRWHVQKSIEFTF-LJQANCHMSA-N	-1	0	365.410	4.403	1	30		FIEFRM
CCC[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OC(C)C)c1C	ZINC000071334008	221343577	/nfs/dbraw/zinc/34/35/77/221343577.db2.gz	ATCZDJDKJWUOAQ-NRFANRHFSA-N	-1	0	370.449	4.178	1	30		FIEFRM
O=S(=O)([O-])c1cc(O)c(/N=C/C=C/c2ccccc2)c2ccccc21	ZINC000098082542	222226822	/nfs/dbraw/zinc/22/68/22/222226822.db2.gz	LQDMBLDFPJKSTI-XCHVBMRISA-N	-1	0	353.399	4.208	1	30		FIEFRM
CC([O-])=C1C(=O)N(O)c2cc(NC(=O)C=Cc3ccccc3Cl)ccc21	ZINC000103238379	222327750	/nfs/dbraw/zinc/32/77/50/222327750.db2.gz	YXVRFMVYARDEDK-VELFRKFLSA-N	-1	0	370.792	4.017	1	30		FIEFRM
COc1ccc(/C=C/C(=O)c2ccc3occc3c2[O-])c(OC)c1OC	ZINC000103277212	222330911	/nfs/dbraw/zinc/33/09/11/222330911.db2.gz	BVZBSAOBSUTTMX-QPJJXVBHSA-N	-1	0	354.358	4.060	1	30		FIEFRM
CCCCC(=Nc1ccc(N)cc1)C1=C([O-])[C@@H](C(=O)OC)C(C)(C)CC1=O	ZINC000101721004	222282225	/nfs/dbraw/zinc/28/22/25/222282225.db2.gz	LSOXQELUAOQYEX-FSTGKYBXSA-N	-1	0	372.465	4.132	1	30		FIEFRM
COc1cc(OC)c(/C=C/C(=O)c2ccccc2[O-])cc1Br	ZINC000096923902	222140418	/nfs/dbraw/zinc/14/04/18/222140418.db2.gz	KEKDEKFDMKYXED-BQYQJAHWSA-N	-1	0	363.207	4.068	1	30		FIEFRM
O=C([O-])CNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2	ZINC000082144554	570856391	/nfs/dbraw/zinc/85/63/91/570856391.db2.gz	PPEKDYIIMWJSGI-FTRWYGJKSA-N	-1	0	366.392	4.041	2	30		FIEFRM
N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)[O-])c1ccsc1	ZINC000013558029	220073937	/nfs/dbraw/zinc/07/39/37/220073937.db2.gz	SGOIHAOEBWMHRZ-KRWDZBQOSA-N	-1	0	371.439	4.465	1	30		FIEFRM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@H](C)CC)=C3[O-]	ZINC000014514795	220124199	/nfs/dbraw/zinc/12/41/99/220124199.db2.gz	TZUMPSGMPXZTHQ-YIGHYZMISA-N	-1	0	358.478	4.200	1	30		FIEFRM
N#Cc1c(=O)[n-]c2c(c1-c1ccccc1)CCCc1ccc([N+](=O)[O-])cc1-2	ZINC000001661844	219414699	/nfs/dbraw/zinc/41/46/99/219414699.db2.gz	SHRPQGUJIHOZSZ-UHFFFAOYSA-N	-1	0	357.369	4.390	1	30		FIEFRM
O=C([N-]S(=O)(=O)c1ccc2ccoc2c1)c1ccc(Cl)cc1Cl	ZINC000028346877	220574057	/nfs/dbraw/zinc/57/40/57/220574057.db2.gz	XDBBBSOBWJYLCM-UHFFFAOYSA-N	-1	0	370.213	4.433	1	30		FIEFRM
CCCCCCCCCCCCSC[C@@H](O)[C@H]1OC([O-])=C(OC)C1=O	ZINC000100904990	222256324	/nfs/dbraw/zinc/25/63/24/222256324.db2.gz	UGXPATRMJVJXNQ-NVXWUHKLSA-N	-1	0	374.543	4.343	1	30		FIEFRM
N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)[O-])c1ccccc1	ZINC000013558007	220073916	/nfs/dbraw/zinc/07/39/16/220073916.db2.gz	AXRWHVQKSIEFTF-IBGZPJMESA-N	-1	0	365.410	4.403	1	30		FIEFRM
CCCCCCCCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1	ZINC000049881450	221028848	/nfs/dbraw/zinc/02/88/48/221028848.db2.gz	WEQRIEHHHCUSOX-LJQANCHMSA-N	-1	0	365.495	4.468	1	30		FIEFRM
CCCOc1cc(C#N)c2c3c([nH]c2c1C)[C@@](CCC)(CC(=O)[O-])OCC3	ZINC000071411334	221346840	/nfs/dbraw/zinc/34/68/40/221346840.db2.gz	SLORGXLMFFLNAV-OAQYLSRUSA-N	-1	0	370.449	4.180	1	30		FIEFRM
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@@H]1CCC1=C[C@@H](OC)OC1=O	ZINC000013919889	291079315	/nfs/dbraw/zinc/07/93/15/291079315.db2.gz	OREKSZUASHFFQA-ZUKOONMSSA-N	-1	0	362.466	4.086	1	30	biogenic,in-vitro	FIEFRM
Cc1ccccc1[C@@H](Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)[O-]	ZINC000013558054	220073822	/nfs/dbraw/zinc/07/38/22/220073822.db2.gz	BRQHOFBHPKKIHA-OAQYLSRUSA-N	-1	0	374.396	4.045	1	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2c2ccccn2)cc1	ZINC000058568826	221120531	/nfs/dbraw/zinc/12/05/31/221120531.db2.gz	HEWQWUUXRBLYKO-OAQYLSRUSA-N	-1	0	368.396	4.007	1	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2C2CCCC2)cc1	ZINC000062224759	221138902	/nfs/dbraw/zinc/13/89/02/221138902.db2.gz	FYOYXJDTCSNGAY-OAQYLSRUSA-N	-1	0	359.429	4.430	1	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2ccncc2)cc1	ZINC000062224729	221139567	/nfs/dbraw/zinc/13/95/67/221139567.db2.gz	CLVBEINCUSTXCL-NRFANRHFSA-N	-1	0	368.396	4.007	1	30		FIEFRM
C#CCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl	ZINC000040420816	581094277	/nfs/dbraw/zinc/09/42/77/581094277.db2.gz	WOXKYLUKPGPICT-ROUUACIJSA-N	-1	0	361.228	4.164	1	30		FIEFRM
C=CCNC(=S)Nc1ccc(-c2n[n-]c(=S)n2-c2ccccc2)cc1	ZINC000029405285	220601501	/nfs/dbraw/zinc/60/15/01/220601501.db2.gz	IBRXJYCYBJMOLG-UHFFFAOYSA-N	-1	0	367.503	4.069	1	30		FIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2cccnc2)cc1	ZINC000058580990	221121801	/nfs/dbraw/zinc/12/18/01/221121801.db2.gz	HOVPLVSSKTXBLD-NRFANRHFSA-N	-1	0	368.396	4.007	1	30		FIEFRM
CCCCCCCCc1ccc(S(=O)(=O)[N-]c2nncs2)cc1	ZINC000066073903	221239516	/nfs/dbraw/zinc/23/95/16/221239516.db2.gz	ZISGLPZPXXKGCW-UHFFFAOYSA-N	-1	0	353.513	4.242	1	30		FIEFRM
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(=O)[O-])C[C@@H](O)C[C@@H]1O	ZINC000100051242	518657844	/nfs/dbraw/zinc/65/78/44/518657844.db2.gz	MBLYZRMZFUWLOZ-WLWRUGSRSA-N	-1	0	374.521	4.238	1	30	endogenous,world	FIEFRM
O=C([O-])CNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2	ZINC000082144551	570856415	/nfs/dbraw/zinc/85/64/15/570856415.db2.gz	PPEKDYIIMWJSGI-TWOQFEAHSA-N	-1	0	366.392	4.041	2	30		FIEFRM
CC/C(=N\OC(C)C)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977026	220591647	/nfs/dbraw/zinc/59/16/47/220591647.db2.gz	FCWXTRLESTTXBT-WOJGMQOQSA-N	-1	0	372.796	4.141	1	30		FIEFRM
CCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC([O-])=C(OC)C1=O	ZINC000100904997	222256382	/nfs/dbraw/zinc/25/63/82/222256382.db2.gz	UGXPATRMJVJXNQ-WBVHZDCISA-N	-1	0	374.543	4.343	1	30		FIEFRM
O=c1c(C=Nc2cccc(C(F)(F)F)c2)c[n-]n1-c1cccc(Cl)n1	ZINC000101700337	222282107	/nfs/dbraw/zinc/28/21/07/222282107.db2.gz	AVYMZRNDLWRWME-ODCIPOBUSA-N	-1	0	366.730	4.396	1	30		FIEFRM
C/C(=C\C=C\C(C)=C1/C(=O)C[C@H]2[C@H]3CCC(=O)C[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000102084960	222289912	/nfs/dbraw/zinc/28/99/12/222289912.db2.gz	VPELENZNBAVUTK-KVUMNOJHSA-N	-1	0	356.462	4.265	1	30		FIEFRM
C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2[O-])c(OC)cc1O	ZINC000066259029	221244331	/nfs/dbraw/zinc/24/43/31/221244331.db2.gz	UYRRMZSSCNIGNC-RMKNXTFCSA-N	-1	0	354.402	4.172	1	30		FIEFRM
C#Cc1c2cc(C(=O)[O-])c(O)cc2oc1-c1ccc(OC(F)(F)F)cc1	ZINC000096272280	222107361	/nfs/dbraw/zinc/10/73/61/222107361.db2.gz	CIGQJLGCBGFBJN-UHFFFAOYSA-N	-1	0	362.259	4.384	1	30		FIEFRM
CS/C(=N\c1ccccc1)c1c([O-])c2cc(SC)ccc2n(C)c1=O	ZINC000100834077	222254241	/nfs/dbraw/zinc/25/42/41/222254241.db2.gz	BCWDQCZFQUCCAS-ZZEZOPTASA-N	-1	0	370.499	4.407	1	30		FIEFRM
C=C1CCC[C@H]2[C@](C)(CC([O-])=C3C(=O)O[C@H](OC)C3=O)[C@@H](C)CC[C@]12C	ZINC000101697557	222281568	/nfs/dbraw/zinc/28/15/68/222281568.db2.gz	LTLBDIPYZNUXAV-RJYQQXQNSA-N	-1	0	362.466	4.086	1	30		FIEFRM
O=C([O-])/C=N/O[C@@H](c1ccc(OCc2cscn2)cc1)C1CCCCC1	ZINC000013557818	220073863	/nfs/dbraw/zinc/07/38/63/220073863.db2.gz	FIUIFCIPMDFLOI-VZBSEDMKSA-N	-1	0	374.462	4.431	1	30		FIEFRM
CCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000049881860	221028721	/nfs/dbraw/zinc/02/87/21/221028721.db2.gz	BUQMWPRMMMHOTH-CJLWGKJASA-N	-1	0	365.514	4.138	1	30		FIEFRM
C/C(=C\C=C\C(C)=C1\C(=O)C[C@H]2[C@H]3CCC(=O)C[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000053243023	221045167	/nfs/dbraw/zinc/04/51/67/221045167.db2.gz	VPELENZNBAVUTK-OWICSXTASA-N	-1	0	356.462	4.265	1	30		FIEFRM
COc1ccc([C@@]2(C#N)C[C@H]3C[C@@H](C(=O)[O-])C[C@H]3C2)cc1OC1CCCC1	ZINC000100776537	222252811	/nfs/dbraw/zinc/25/28/11/222252811.db2.gz	KLQIHSRSOJJAMH-MZWZYPHZSA-N	-1	0	369.461	4.299	1	30		FIEFRM
CC(=NCc1ccco1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000101507501	222276542	/nfs/dbraw/zinc/27/65/42/222276542.db2.gz	KVZKQRJHGIFKAM-YBFXNURJSA-N	-1	0	352.419	4.098	1	30		FIEFRM
COC(=O)[C@@H]1C([O-])=C(C=Nc2cccc3ccccc32)C(=O)CC1(C)C	ZINC000101570463	222277519	/nfs/dbraw/zinc/27/75/19/222277519.db2.gz	ZYTUYIMXECTBIT-YPKZHZFPSA-N	-1	0	351.402	4.142	1	30		FIEFRM