smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)C(=O)[C@H]1C2=C(C[C@@H](c3ccccc3)[C@@H]1C(=O)[O-])CC(C)(C)CC2=O	ZINC000005561468	204140573	/nfs/dbraw/zinc/14/05/73/204140573.db2.gz	FUXLDXFRSJXUQG-YYWHXJBOSA-N	-1	0	397.515	4.045	1	30	in-man	GIEFRM
CCCCCCCCCCCCCCCC(=O)NC[C@H](O)C[P@@](=O)([O-])O	ZINC000043628283	205083186	/nfs/dbraw/zinc/08/31/86/205083186.db2.gz	FFOKDXWZQOOQIU-SFHVURJKSA-N	-1	0	393.505	4.123	1	30		GIEFRM
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	ZINC000261495663	571861475	/nfs/dbraw/zinc/86/14/75/571861475.db2.gz	DJVAMCYXFUWMLS-HVQCDPFQSA-N	-1	0	386.532	4.382	1	30	endogenous,in-man	GIEFRM
CC(C)=CC[C@H]1C(=O)C(C(=O)CCC(C)C)=C([O-])[C@@](O)(CC=C(C)C)C1=O	ZINC000100772831	571817015	/nfs/dbraw/zinc/81/70/15/571817015.db2.gz	RWECBKPOUYVUPL-KSFYIVLOSA-N	-1	0	376.493	4.016	1	30	endogenous,in-man	GIEFRM
CC(C)[C@@H](C(=O)[O-])C1=C(O)C(=Cc2ccc(Br)cc2)SC1=S	ZINC000049784213	205130361	/nfs/dbraw/zinc/13/03/61/205130361.db2.gz	XRZYVSLYHSCKMQ-CUOXCHRPSA-N	-1	0	399.331	4.406	1	30		GIEFRM
CC(C)=CC[C@@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000059586755	291135193	/nfs/dbraw/zinc/13/51/93/291135193.db2.gz	IAAWDAYOAXNGPG-JOCHJYFZSA-N	-1	0	386.444	4.108	1	30	biogenic,in-vitro	GIEFRM
COc1cccc2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1cccc(Cl)c1	ZINC000102130319	205628966	/nfs/dbraw/zinc/62/89/66/205628966.db2.gz	AWYMLNCXZAWWHC-MFOYZWKCSA-N	-1	0	385.803	4.061	1	30		GIEFRM
COc1cccc2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1ccc(Cl)cc1	ZINC000102130323	205628886	/nfs/dbraw/zinc/62/88/86/205628886.db2.gz	TUAUKUIOXXKHHS-MFOYZWKCSA-N	-1	0	385.803	4.061	1	30		GIEFRM
N#Cc1ccc(-c2cc3c(cc2F)c(=O)c2c([O-])nsc2n3C2CC2)cc1	ZINC000028571233	204876909	/nfs/dbraw/zinc/87/69/09/204876909.db2.gz	OPEQHLNWRIRUFX-UHFFFAOYSA-N	-1	0	377.400	4.329	1	30		GIEFRM
O=c1[nH]c2c(Cl)c(Cl)ccc2c([O-])c1N=Nc1ccc([N+](=O)[O-])cc1	ZINC000072177701	205317617	/nfs/dbraw/zinc/31/76/17/205317617.db2.gz	QNVVEPNUXBIHCT-MOSHPQCFSA-N	-1	0	379.159	4.154	1	30		GIEFRM
CCO[C@@H](Cc1cccc(/C(C)=N/OCc2cccc(Cl)c2)c1)C(=O)[O-]	ZINC000040834437	581098227	/nfs/dbraw/zinc/09/82/27/581098227.db2.gz	WZMUCGPKYXXIFS-KWJZBXMYSA-N	-1	0	375.852	4.313	1	30		GIEFRM
O=c1[nH]c2c(Cl)c(Cl)ccc2c([O-])c1N=Nc1cccc([N+](=O)[O-])c1	ZINC000096910598	205574850	/nfs/dbraw/zinc/57/48/50/205574850.db2.gz	QWGJZHMFMHSSDM-MOSHPQCFSA-N	-1	0	379.159	4.154	1	30		GIEFRM
CCCCCCCC[C@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000049881913	205129752	/nfs/dbraw/zinc/12/97/52/205129752.db2.gz	PFYSYVJVRRSPAP-CAMMJAKZSA-N	-1	0	383.529	4.017	1	30		GIEFRM
Cc1cc(C)nc([N-]N=C2c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)n1	ZINC000100508730	524580284	/nfs/dbraw/zinc/58/02/84/524580284.db2.gz	MODAZBVZMIRDOV-PLRJNAJWSA-N	-1	0	391.862	4.110	3	30		GIEFRM
CC[C@@H](C)/C=C(\C)C=CC=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn([O-])c1=O	ZINC000033833942	291136860	/nfs/dbraw/zinc/13/68/60/291136860.db2.gz	LJUJZTYMRBJWDZ-NWDJEBEPSA-N	-1	0	395.455	4.451	1	30	biogenic,in-vitro	GIEFRM
C=C1N=C(c2ccccc2)C(C(=O)[O-])[C@H](C#Cc2ccccc2)C1C(=O)OCC	ZINC000026578121	206254431	/nfs/dbraw/zinc/25/44/31/206254431.db2.gz	AHGQCZIBMNDMQZ-ICBALBMBSA-N	-1	0	387.435	4.431	1	30		GIEFRM
COc1ccccc1-c1cc(-c2ccc(Br)cc2)[n-]c(=O)c1C#N	ZINC000013920307	207004470	/nfs/dbraw/zinc/00/44/70/207004470.db2.gz	LRAXYOPVSGACSD-UHFFFAOYSA-N	-1	0	381.229	4.352	1	30		GIEFRM
CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000096282972	208302625	/nfs/dbraw/zinc/30/26/25/208302625.db2.gz	FWOZHBMXSKBHCU-ICSPAVNMSA-N	-1	0	382.441	4.104	1	30		GIEFRM
CC(C)=CC[C@@H]1C(=O)C(C(=O)CCC(C)C)=C([O-])[C@@](O)(CC=C(C)C)C1=O	ZINC000100772835	571816814	/nfs/dbraw/zinc/81/68/14/571816814.db2.gz	RWECBKPOUYVUPL-OPAMFIHVSA-N	-1	0	376.493	4.016	1	30	endogenous,in-man	GIEFRM
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1[O-]	ZINC000015120691	206261489	/nfs/dbraw/zinc/26/14/89/206261489.db2.gz	SQVLUKXMKYWAOR-IKFRKZOMSA-N	-1	0	382.456	4.240	1	30		GIEFRM
O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Nc2ccc(Cl)cc2)=C1Cl	ZINC000026150157	207309642	/nfs/dbraw/zinc/30/96/42/207309642.db2.gz	PSQOXAOZNHIMKR-UHFFFAOYSA-N	-1	0	385.210	4.067	1	30		GIEFRM
C[C@H](CS)C(=O)N1[C@@H](SCc2ccc3ccccc3c2)CC[C@H]1C(=O)[O-]	ZINC000040430346	207599046	/nfs/dbraw/zinc/59/90/46/207599046.db2.gz	VXGLPINCJFPBLI-BVGQSLNGSA-N	-1	0	389.542	4.041	1	30		GIEFRM
COc1cc(/C=C/C(=O)c2ccc3c(c2[O-])C=CC(C)(C)O3)cc(OC)c1OC	ZINC000084707991	208097978	/nfs/dbraw/zinc/09/79/78/208097978.db2.gz	OATNGAGGUUMTSY-SOFGYWHQSA-N	-1	0	396.439	4.498	1	30		GIEFRM
N#Cc1cnc(C(=O)Nc2ccc(-c3ccc(N)nc3)cc2C2=CCCCC2)[n-]1	ZINC000053312716	222009406	/nfs/dbraw/zinc/00/94/06/222009406.db2.gz	WIJZTEXAANZDIG-UHFFFAOYSA-N	-1	0	384.443	4.135	1	30		GIEFRM
CC(C)=CC[C@@H]1C(=O)C(C(=O)CCC(C)C)=C([O-])[C@](O)(CC=C(C)C)C1=O	ZINC000100772837	571817292	/nfs/dbraw/zinc/81/72/92/571817292.db2.gz	RWECBKPOUYVUPL-ZHRRBRCNSA-N	-1	0	376.493	4.016	1	30	endogenous,in-man	GIEFRM
O=C([N-]S(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl	ZINC000028457598	207343002	/nfs/dbraw/zinc/34/30/02/207343002.db2.gz	DGHDMQLWTPPVOS-UHFFFAOYSA-N	-1	0	382.627	4.479	1	30		GIEFRM
CCOc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccc4)[n-]c3C2=O)cc1	ZINC000029048761	207353159	/nfs/dbraw/zinc/35/31/59/207353159.db2.gz	PLFCUQRUABJZIA-UHFFFAOYSA-N	-1	0	393.830	4.417	1	30		GIEFRM
CCN(CC)C(=O)[C@H]1C2=C(C[C@H](c3ccccc3)[C@H]1C(=O)[O-])CC(C)(C)CC2=O	ZINC000031597101	207382990	/nfs/dbraw/zinc/38/29/90/207382990.db2.gz	FUXLDXFRSJXUQG-UIFIKXQLSA-N	-1	0	397.515	4.045	1	30		GIEFRM
COc1cc(/C=C/C(=O)c2ccc3c(c2[O-])C=CC(C)(C)O3)cc(OC)c1O	ZINC000084739050	208097175	/nfs/dbraw/zinc/09/71/75/208097175.db2.gz	YMUMPJDPYYXGAM-FNORWQNLSA-N	-1	0	382.412	4.195	1	30		GIEFRM
CC(C)N1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000096282971	208303321	/nfs/dbraw/zinc/30/33/21/208303321.db2.gz	BTMRERAPWFENQH-VGGFPCPZSA-N	-1	0	382.441	4.103	1	30		GIEFRM
CN(C(=S)c1c([O-])c2cc(Cl)ccc2n(C)c1=O)c1cccc(Cl)c1	ZINC000102187470	535930689	/nfs/dbraw/zinc/93/06/89/535930689.db2.gz	JOUGJHWGTHRZNY-OBGWFSINSA-N	-1	0	393.295	4.430	1	30		GIEFRM
CC(C)(C/C=C1\C[C@H]2C[C@@H](O)[C@H](C#C[C@H](O)C3CCCCC3)[C@H]2C1)CC(=O)[O-]	ZINC000027726971	206254098	/nfs/dbraw/zinc/25/40/98/206254098.db2.gz	ZKMBWOBWWNASJQ-XWBXJPFHSA-N	-1	0	388.548	4.155	1	30		GIEFRM
O=C(N=S(=O)([O-])c1cc2cc(Cl)ccc2o1)Nc1ccc(Cl)cc1	ZINC000028100296	207334610	/nfs/dbraw/zinc/33/46/10/207334610.db2.gz	QJLCFHLTMFBQHT-UHFFFAOYSA-N	-1	0	385.228	4.454	1	30		GIEFRM
CC(C)(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000029129063	207355133	/nfs/dbraw/zinc/35/51/33/207355133.db2.gz	LZDVGHOBYFYGHX-OALUTQOASA-N	-1	0	385.529	4.200	1	30		GIEFRM
CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]	ZINC000079793365	208078372	/nfs/dbraw/zinc/07/83/72/208078372.db2.gz	PBSJISXCDOPFPU-QZCLESEGSA-N	-1	0	382.541	4.255	1	30		GIEFRM
C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)[O-])cc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000040712214	209095065	/nfs/dbraw/zinc/09/50/65/209095065.db2.gz	CRSWDONUEPIGLJ-XNXCBWKESA-N	-1	0	382.500	4.300	1	30		GIEFRM
C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	ZINC000261495664	571861552	/nfs/dbraw/zinc/86/15/52/571861552.db2.gz	DJVAMCYXFUWMLS-XFPJVAEKSA-N	-1	0	386.532	4.382	1	30	endogenous,in-man	GIEFRM
CC1=C(C)C(=O)C([C@@H](c2cccnc2)c2cccc(CCC(=O)[O-])c2)=C(C)C1=O	ZINC000043871816	207634663	/nfs/dbraw/zinc/63/46/63/207634663.db2.gz	QPZRDAAPPWGBHG-JOCHJYFZSA-N	-1	0	389.451	4.035	1	30		GIEFRM
COc1ccc(/C=C/C(=O)c2ccc3c(c2[O-])C=CC(C)(C)O3)c(OC)c1OC	ZINC000084710861	208098460	/nfs/dbraw/zinc/09/84/60/208098460.db2.gz	YGWFPKQOJDPQNC-RMKNXTFCSA-N	-1	0	396.439	4.498	1	30		GIEFRM
COc1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Cl)cc2)cc1	ZINC000100364183	208376926	/nfs/dbraw/zinc/37/69/26/208376926.db2.gz	NSOPECLWMQEDGD-OEAKJJBVSA-N	-1	0	384.741	4.131	1	30		GIEFRM
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)[O-])cc5C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000027425471	206253187	/nfs/dbraw/zinc/25/31/87/206253187.db2.gz	CRSWDONUEPIGLJ-MBSMBMGWSA-N	-1	0	382.500	4.300	1	30		GIEFRM
Cc1ccccc1[C@H](Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)[O-]	ZINC000013558051	206979358	/nfs/dbraw/zinc/97/93/58/206979358.db2.gz	RRNLCVYBOGUZOB-IBGZPJMESA-N	-1	0	380.425	4.107	1	30		GIEFRM
COc1cc2c(cc1OC)C(=O)C(=Cc1cc(Cl)c([O-])c(Cl)c1)C2=O	ZINC000026498870	207314406	/nfs/dbraw/zinc/31/44/06/207314406.db2.gz	VKUBPZVMNIKJSL-UHFFFAOYSA-N	-1	0	379.195	4.179	1	30		GIEFRM
N#Cc1ccc([C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)cc1	ZINC000027760141	207330346	/nfs/dbraw/zinc/33/03/46/207330346.db2.gz	NXCNRQBBNYHOOQ-VUUXZBNNSA-N	-1	0	378.428	4.167	1	30		GIEFRM
CC(C)Oc1c2cc(Cl)ccc2n(-c2ccccc2)c1C(=O)Nc1nnn[n-]1	ZINC000028768523	207348040	/nfs/dbraw/zinc/34/80/40/207348040.db2.gz	XMYUQMPYLKXPAK-UHFFFAOYSA-N	-1	0	396.838	4.221	1	30		GIEFRM
COC1=C(C)C(=O)C(=C([O-])C=Cc2ccc(Br)cc2)C(=O)C1(C)C	ZINC000101083221	208384611	/nfs/dbraw/zinc/38/46/11/208384611.db2.gz	OLXNQIZBISRWTN-YFLNMOBYSA-N	-1	0	391.261	4.373	1	30		GIEFRM
CN(C(=S)c1c([O-])c2cc(Cl)ccc2n(C)c1=O)c1ccc(F)c(F)c1	ZINC000100830391	535930739	/nfs/dbraw/zinc/93/07/39/535930739.db2.gz	XKUAWYXSNDOWCO-OBGWFSINSA-N	-1	0	394.830	4.055	1	30		GIEFRM
Cc1cccc(S[C@]2(CC#Cc3ccc(Cl)cc3)SC(=O)[N-]C2=O)n1	ZINC000026028861	206254212	/nfs/dbraw/zinc/25/42/12/206254212.db2.gz	ZYHOZIBPDTUFNR-GOSISDBHSA-N	-1	0	388.901	4.257	1	30		GIEFRM
O=C([O-])CCCCO/N=C(/[C@@H](Cc1ccccn1)n1ccnc1)C1CCCCC1	ZINC000013738921	206997111	/nfs/dbraw/zinc/99/71/11/206997111.db2.gz	RGKFRDSUSCQIBX-YQTDWGFQSA-N	-1	0	398.507	4.270	1	30		GIEFRM
N#Cc1ccc(NC(=O)c2nsc(-c3ccccc3)c2Cl)c(C(=O)[O-])c1	ZINC000028887089	207352033	/nfs/dbraw/zinc/35/20/33/207352033.db2.gz	RIUSGUNKRQJAIY-UHFFFAOYSA-N	-1	0	383.816	4.286	1	30		GIEFRM
C/C(=N\OC1CCCC1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028976976	207352518	/nfs/dbraw/zinc/35/25/18/207352518.db2.gz	KDYQHMANUCKZJJ-DJKKODMXSA-N	-1	0	384.807	4.285	1	30		GIEFRM
Cn1c(/C=C/C(=O)c2ccccc2[O-])cc(Br)c1Br	ZINC000096910041	208327550	/nfs/dbraw/zinc/32/75/50/208327550.db2.gz	GWQGKBDEVAPFCI-VOTSOKGWSA-N	-1	0	385.055	4.152	1	30		GIEFRM
CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000008220229	560207366	/nfs/dbraw/zinc/20/73/66/560207366.db2.gz	DUYSYHSSBDVJSM-NELOFGKNSA-N	-1	0	379.478	4.041	1	30	in-vitro	GIEFRM
Cc1ccccc1[C@H](Oc1cc(OCc2ccnc(F)c2)ccc1C#N)C(=O)[O-]	ZINC000013558062	210067139	/nfs/dbraw/zinc/06/71/39/210067139.db2.gz	GSJIZNKEIYNECC-NRFANRHFSA-N	-1	0	392.386	4.185	1	30		GIEFRM
COc1ccc(-c2nnc(-c3ccc(CCC(=O)[O-])cc3C)s2)cc1C#N	ZINC000038147482	210753177	/nfs/dbraw/zinc/75/31/77/210753177.db2.gz	JASAOBWMLLELHK-UHFFFAOYSA-N	-1	0	379.441	4.078	1	30		GIEFRM
C=CC(C)(C)c1c(=O)cc([O-])c2c(O)c(OC)c(-c3ccc(OC)cc3)oc1-2	ZINC000028472890	209179341	/nfs/dbraw/zinc/17/93/41/209179341.db2.gz	RVASISYJOGEBHB-UHFFFAOYSA-N	-1	0	382.412	4.352	1	30		GIEFRM
CCCCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]	ZINC000165949048	211628571	/nfs/dbraw/zinc/62/85/71/211628571.db2.gz	PBSJISXCDOPFPU-RRRZFFDJSA-N	-1	0	382.541	4.255	1	30		GIEFRM
C=C(C)C[C@@H](O)C/C(C)=C/COc1cc([O-])c(C(=O)c2ccccc2)c(O)c1	ZINC000014775924	291135056	/nfs/dbraw/zinc/13/50/56/291135056.db2.gz	QDLLLVHQQOHZHP-QJKHOBJASA-N	-1	0	382.456	4.371	1	30	biogenic,in-vitro	GIEFRM
Cc1cccc(S[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)[N-]C2=O)n1	ZINC000026028851	209177904	/nfs/dbraw/zinc/17/79/04/209177904.db2.gz	ZYHOZIBPDTUFNR-SFHVURJKSA-N	-1	0	388.901	4.257	1	30		GIEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1O	ZINC000066103034	211001514	/nfs/dbraw/zinc/00/15/14/211001514.db2.gz	YMNXSYYXRNDTQM-AATRIKPKSA-N	-1	0	381.609	4.402	1	30		GIEFRM
COc1cc(O)c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(OC(C)=O)cc1	ZINC000049808411	291138132	/nfs/dbraw/zinc/13/81/32/291138132.db2.gz	SETJXTDZSDYIJJ-XYOKQWHBSA-N	-1	0	396.439	4.437	1	30	biogenic,in-vitro	GIEFRM
C=CCN1C(=O)/C(=C/c2cccc(-c3cccc(C(=O)[O-])c3)c2)SC1=S	ZINC000028710841	209181060	/nfs/dbraw/zinc/18/10/60/209181060.db2.gz	HVXGOUJYEGCGGC-BOPFTXTBSA-N	-1	0	381.478	4.439	1	30		GIEFRM
Cc1ccc2nc(NC(=O)C([O-])=C(C#N)c3nc4ccccc4s3)sc2c1	ZINC000001622380	209334013	/nfs/dbraw/zinc/33/40/13/209334013.db2.gz	UVGQCQNVEBLCAY-LLVKDONJSA-N	-1	0	392.465	4.029	1	30		GIEFRM
CC(C)=CC=C1C(=O)c2ccccc2C([O-])=C1OS(=O)(=O)c1ccc(C)cc1	ZINC000084596091	211171253	/nfs/dbraw/zinc/17/12/53/211171253.db2.gz	BEGPCZRXAITNKB-UHFFFAOYSA-N	-1	0	396.464	4.390	1	30		GIEFRM
CN1C(=O)/C(=C/c2c[nH]c3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016934295	210198211	/nfs/dbraw/zinc/19/82/11/210198211.db2.gz	NXYNPPLWTIIWLM-UHCDTHPYSA-N	-1	0	377.425	4.100	1	30		GIEFRM
CC=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(O)c-3c2=O)C1=O	ZINC000095486327	291134635	/nfs/dbraw/zinc/13/46/35/291134635.db2.gz	AMDNVTSDWCHFAA-CRKCGEKBSA-N	-1	0	376.364	4.018	1	30	biogenic,in-vitro	GIEFRM
CO[C@@H]1C[C@H](O)C(=O)C(CC=C(C)CC/C=C(\C)CC/C=C(\C)C(=O)[O-])C1=O	ZINC000096933282	211352664	/nfs/dbraw/zinc/35/26/64/211352664.db2.gz	SNQNGOWFRZYHQG-ZTRJIVFBSA-N	-1	0	392.492	4.021	1	30		GIEFRM
O=c1[nH]c2cc([N+](=O)[O-])ccc2c([O-])c1N=Nc1cccc(Cl)c1Cl	ZINC000096910603	211351234	/nfs/dbraw/zinc/35/12/34/211351234.db2.gz	ICFIZDXPSPBQBH-MOSHPQCFSA-N	-1	0	379.159	4.154	1	30		GIEFRM
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)[O-])cc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000027425462	209177603	/nfs/dbraw/zinc/17/76/03/209177603.db2.gz	CRSWDONUEPIGLJ-RFAJLIJZSA-N	-1	0	382.500	4.300	1	30		GIEFRM
CCCOc1ccc(/C=N\c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1	ZINC000095536848	520322965	/nfs/dbraw/zinc/32/29/65/520322965.db2.gz	PIPVGFCNYNRMSL-KQWNVCNZSA-N	-1	0	395.484	4.422	1	30		GIEFRM
CN(C(=S)c1c([O-])c2cc(Cl)ccc2n(C)c1=O)c1ccc(Cl)cc1	ZINC000101256961	535931360	/nfs/dbraw/zinc/93/13/60/535931360.db2.gz	NBKCBASULXMMHK-OBGWFSINSA-N	-1	0	393.295	4.430	1	30		GIEFRM
N#Cc1c(=O)[n-]c(Sc2nc3ccccc3nc2Cl)nc1-c1ccccc1	ZINC000066101929	211001638	/nfs/dbraw/zinc/00/16/38/211001638.db2.gz	IUCMLYQNNCYYDG-UHFFFAOYSA-N	-1	0	391.843	4.469	1	30		GIEFRM
COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1)C(OC)=CC(C)(C)O2	ZINC000095099546	291137119	/nfs/dbraw/zinc/13/71/19/291137119.db2.gz	NREBUKKDYRXTIL-JXMROGBWSA-N	-1	0	382.412	4.161	1	30	biogenic,in-vitro	GIEFRM
C=CCO[C@@H]1C2=C(CCCC2)C(=O)N1c1cc(O)c(Br)cc1F	ZINC000103208653	212081058	/nfs/dbraw/zinc/08/10/58/212081058.db2.gz	CKWHNDPTTWRRCM-QGZVFWFLSA-N	-1	0	382.229	4.040	1	30		GIEFRM
COc1ccccc1[C@H](Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)[O-]	ZINC000013558018	221272786	/nfs/dbraw/zinc/27/27/86/221272786.db2.gz	KLGOTHVVBCZAAC-FQEVSTJZSA-N	-1	0	395.436	4.412	1	30		GIEFRM
O=S(=O)([O-])c1cc(O)c(/N=C/c2c(O)ccc3ccccc23)c2ccccc21	ZINC000013864585	221293132	/nfs/dbraw/zinc/29/31/32/221293132.db2.gz	DONNZBSCDYKMLS-WSDLNYQXSA-N	-1	0	393.420	4.402	1	30		GIEFRM
C/C(=N\Oc1ccccc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977249	221687034	/nfs/dbraw/zinc/68/70/34/221687034.db2.gz	VGYQUFQHOPWXAN-KEBDBYFISA-N	-1	0	392.786	4.405	1	30		GIEFRM
Cc1ccc2c(c1C1=C([O-])C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O	ZINC000014613520	291139019	/nfs/dbraw/zinc/13/90/19/291139019.db2.gz	IIUMWNNPXUZODW-UHFFFAOYSA-N	-1	0	394.382	4.119	1	30	biogenic,in-vitro	GIEFRM
Cc1ccccc1[C@@H](Oc1cc(OCc2ccnc(F)c2)ccc1C#N)C(=O)[O-]	ZINC000013558061	221272578	/nfs/dbraw/zinc/27/25/78/221272578.db2.gz	GSJIZNKEIYNECC-OAQYLSRUSA-N	-1	0	392.386	4.185	1	30		GIEFRM
Cc1cc(C)cc(/C=C/C(=O)c2cc(Br)cc(C(=O)[O-])c2O)c1	ZINC000066077118	222136284	/nfs/dbraw/zinc/13/62/84/222136284.db2.gz	NUELFFSBQVQCIE-ONEGZZNKSA-N	-1	0	375.218	4.366	1	30		GIEFRM
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)[O-])cc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000027425457	212107894	/nfs/dbraw/zinc/10/78/94/212107894.db2.gz	CRSWDONUEPIGLJ-DQTBYFELSA-N	-1	0	382.500	4.300	1	30		GIEFRM
C[C@H](CS)C(=O)N1[C@@H](SCc2cccc3ccccc32)CC[C@H]1C(=O)[O-]	ZINC000040979133	581094824	/nfs/dbraw/zinc/09/48/24/581094824.db2.gz	ZAWBEQGYRDRFPU-BVGQSLNGSA-N	-1	0	389.542	4.041	1	30		GIEFRM
C=CCO[C@H]1C2=C(CCCC2)C(=O)N1c1cc(O)c(Br)cc1F	ZINC000103208655	212081336	/nfs/dbraw/zinc/08/13/36/212081336.db2.gz	CKWHNDPTTWRRCM-KRWDZBQOSA-N	-1	0	382.229	4.040	1	30		GIEFRM
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000006870024	220972904	/nfs/dbraw/zinc/97/29/04/220972904.db2.gz	YOAARIQFOWCWSR-VOSKWGSBSA-N	-1	0	395.484	4.075	1	30		GIEFRM
COc1ccccc1[C@@H](Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)[O-]	ZINC000013558017	221272909	/nfs/dbraw/zinc/27/29/09/221272909.db2.gz	KLGOTHVVBCZAAC-HXUWFJFHSA-N	-1	0	395.436	4.412	1	30		GIEFRM
N#Cc1ccccc1[C@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000013740450	221286463	/nfs/dbraw/zinc/28/64/63/221286463.db2.gz	SMPANMCXFZXSLU-DHOIONFESA-N	-1	0	378.428	4.167	1	30		GIEFRM
COc1cc(/C=C/C(=O)c2c([O-])c3c(cc2OC)OC(C)(C)C=C3)ccc1O	ZINC000049807816	222002223	/nfs/dbraw/zinc/00/22/23/222002223.db2.gz	XBKYSXVFRXHJNX-SOFGYWHQSA-N	-1	0	382.412	4.195	1	30		GIEFRM
N#Cc1ccccc1COc1cc(=O)c2c([O-])c(O)c(-c3ccccc3)oc-2c1	ZINC000064548409	222072979	/nfs/dbraw/zinc/07/29/79/222072979.db2.gz	QJENBLAIQKISIC-UHFFFAOYSA-N	-1	0	385.375	4.322	1	30		GIEFRM
CC(C)=CC[C@H]1C(=O)C(C(=O)CCC(C)C)=C([O-])[C@](O)(CC=C(C)C)C1=O	ZINC000100772832	571817134	/nfs/dbraw/zinc/81/71/34/571817134.db2.gz	RWECBKPOUYVUPL-AOMKIAJQSA-N	-1	0	376.493	4.016	1	30	endogenous,in-man	GIEFRM
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008227371	221031235	/nfs/dbraw/zinc/03/12/35/221031235.db2.gz	VCBPEIXRLGPTIO-ICSPAVNMSA-N	-1	0	382.441	4.017	1	30		GIEFRM
CC(C)[C@@H](C(=O)[O-])C1=C(O)C(=Cc2ccc(Br)cc2)SC1=S	ZINC000049784215	222001908	/nfs/dbraw/zinc/00/19/08/222001908.db2.gz	XRZYVSLYHSCKMQ-MENMGGHXSA-N	-1	0	399.331	4.406	1	30		GIEFRM
CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016931690	221373995	/nfs/dbraw/zinc/37/39/95/221373995.db2.gz	AXKCODGATGZDQM-MMMRZKAQSA-N	-1	0	391.452	4.490	1	30		GIEFRM
CC(C)=CC[C@@](C)(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000059587299	291135145	/nfs/dbraw/zinc/13/51/45/291135145.db2.gz	DNCHUVZUHCGZTR-JOCHJYFZSA-N	-1	0	384.428	4.028	1	30	biogenic,in-vitro	GIEFRM
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)[O-])cc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000013651834	212098935	/nfs/dbraw/zinc/09/89/35/212098935.db2.gz	CRSWDONUEPIGLJ-DHTYWXIKSA-N	-1	0	382.500	4.300	1	30		GIEFRM
C=CCN(C(=S)c1c([O-])c2cc(Cl)ccc2n(C)c1=O)c1ccccc1	ZINC000101252506	212078101	/nfs/dbraw/zinc/07/81/01/212078101.db2.gz	NAVUJEGBSBPLJZ-UHFFFAOYSA-N	-1	0	384.888	4.266	1	30		GIEFRM
N#Cc1ccc(NC(=O)c2ccc(SC3CCCCC3)nc2)c(C(=O)[O-])c1	ZINC000028821797	221683783	/nfs/dbraw/zinc/68/37/83/221683783.db2.gz	BGHZOBGONCNPBW-UHFFFAOYSA-N	-1	0	381.457	4.329	1	30		GIEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2Cc2ccccc2)cc1	ZINC000058583681	222054552	/nfs/dbraw/zinc/05/45/52/222054552.db2.gz	UCVPVVQHKKBCJU-JOCHJYFZSA-N	-1	0	381.435	4.482	1	30		GIEFRM
N#Cc1ccccc1COc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccccc1	ZINC000064527746	222072599	/nfs/dbraw/zinc/07/25/99/222072599.db2.gz	PABIRVMPUWNWJY-UHFFFAOYSA-N	-1	0	385.375	4.322	1	30		GIEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O	ZINC000066074348	222136709	/nfs/dbraw/zinc/13/67/09/222136709.db2.gz	IJHQQPXOILOVAP-ZZXKWVIFSA-N	-1	0	381.609	4.402	1	30		GIEFRM
C=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)[O-])c(C)c1	ZINC000040865299	581097835	/nfs/dbraw/zinc/09/78/35/581097835.db2.gz	UPRSRMWIUYSLOA-UHFFFAOYSA-N	-1	0	396.361	4.491	1	30		GIEFRM
C=C(Cl)Cc1c(O)c2c(c(O)c1CC(=C)Cl)C(=O)c1ccccc1C2=O	ZINC000005600808	212080935	/nfs/dbraw/zinc/08/09/35/212080935.db2.gz	XDWDKXBCZZRODX-UHFFFAOYSA-N	-1	0	389.234	4.463	1	30		GIEFRM
N#Cc1cccc(COc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccccc2)c1	ZINC000064527350	222071777	/nfs/dbraw/zinc/07/17/77/222071777.db2.gz	IDMMCQLNDXIKBL-UHFFFAOYSA-N	-1	0	385.375	4.322	1	30		GIEFRM