smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNc1nn(-c2ccccc2Cl)nc1C(=O)[O-]	ZINC000256046463	344646943	/nfs/dbraw/zinc/64/69/43/344646943.db2.gz	GBIXNFIITVRGJW-UHFFFAOYSA-N	-1	0	278.699	2.217	40	30		CEEBRM
C=CCNc1nn(-c2cc(C)cc(C)c2)nc1C(=O)[O-]	ZINC000256046622	344647068	/nfs/dbraw/zinc/64/70/68/344647068.db2.gz	HCPQQOSYWDDRSG-UHFFFAOYSA-N	-1	0	272.308	2.180	40	30		CEEBRM
O=C1c2ccccc2C(=O)C(Br)=C1[O-]	ZINC000004552427	361321042	/nfs/dbraw/zinc/32/10/42/361321042.db2.gz	UTMNWPFBKJYGDC-UHFFFAOYSA-N	-1	0	253.051	2.230	40	30		CEEBRM
Nc1ccc2c(c1)/C(=N/[O-])c1cc([N+](=O)[O-])ccc1-2	ZINC000017420373	361509937	/nfs/dbraw/zinc/50/99/37/361509937.db2.gz	PQVSIUPQJCDZET-SQFISAMPSA-N	-1	0	255.233	2.384	40	30		CEEBRM
O=C1ON=C(c2ccccc2)C1=C([O-])c1ccccc1	ZINC000100921750	364553186	/nfs/dbraw/zinc/55/31/86/364553186.db2.gz	SVVFJNDRCLYVHB-CYBMUJFWSA-N	-1	0	265.268	2.447	40	30		CEEBRM
C[C@@H](Sc1ccc(C#N)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000008243488	170326603	/nfs/dbraw/zinc/32/66/03/170326603.db2.gz	BWDIOQCFWSSIBB-ZCFIWIBFSA-N	-1	0	252.251	2.032	40	30		CEEBRM
Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1/C2=N/[O-]	ZINC000102837239	283659977	/nfs/dbraw/zinc/65/99/77/283659977.db2.gz	UCHJWUYKBDWOMC-SQFISAMPSA-N	-1	0	255.233	2.384	40	30		CEEBRM
N#Cc1c[n-]c2ccc(I)cc2c1=O	ZINC000020477996	361583634	/nfs/dbraw/zinc/58/36/34/361583634.db2.gz	CNKWXTMFDVZLQN-UHFFFAOYSA-N	-1	0	296.067	2.004	40	30		CEEBRM
CC(C)COC[C@H]1C[C@]2(C[C@H](C)C(=O)CC2=O)C(=O)O1	ZINC000003984154	394454334	/nfs/dbraw/zinc/45/43/34/394454334.db2.gz	UAMDZKRTLUMYQV-RWSFTLGLSA-N	-1	0	282.336	2.012	40	30		CEEBRM
O=C(/C(=N/[O-])n1cncn1)c1ccc(Cl)cc1Cl	ZINC000004836864	170026537	/nfs/dbraw/zinc/02/65/37/170026537.db2.gz	KLUHNSHFYYAYCM-GDNBJRDFSA-N	-1	0	285.090	2.104	40	30		CEEBRM
N#Cc1ccccc1[N-]S(=O)(=O)c1ccccc1F	ZINC000006368814	170195347	/nfs/dbraw/zinc/19/53/47/170195347.db2.gz	RGRDJURLIIJQHF-UHFFFAOYSA-N	-1	0	276.292	2.498	40	30		CEEBRM
C=CC[C@@](NC(=O)OC(C)(C)C)(C(=O)[O-])C(F)(F)F	ZINC000043464620	175052490	/nfs/dbraw/zinc/05/24/90/175052490.db2.gz	BPXIPZOEAXQHNJ-SNVBAGLBSA-N	-1	0	283.246	2.473	40	30		CEEBRM
CC(CCC(=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1	ZINC000016970104	361499940	/nfs/dbraw/zinc/49/99/40/361499940.db2.gz	URXGWHZLEDEINF-XYOKQWHBSA-N	-1	0	251.242	2.247	40	30		CEEBRM
N#C[C@@H](Cc1ccccc1OC(F)(F)F)C(=O)[O-]	ZINC000016697665	361496857	/nfs/dbraw/zinc/49/68/57/361496857.db2.gz	YFZYYMLVLJOGLO-MRVPVSSYSA-N	-1	0	259.183	2.352	40	30		CEEBRM
O=C([O-])c1ccc(NN=C2C(=O)Nc3c2cccc3F)cc1	ZINC000223758964	304245800	/nfs/dbraw/zinc/24/58/00/304245800.db2.gz	MOKRNVHQUVZHOC-UHFFFAOYSA-N	-1	0	299.261	2.292	40	30		CEEBRM
CC(=O)[C@H](C)Sc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000004945416	170043762	/nfs/dbraw/zinc/04/37/62/170043762.db2.gz	PFZMROKZLLEIFV-LURJTMIESA-N	-1	0	294.357	2.236	40	30		CEEBRM
CN1CC[C@]2(C/C(=N\[O-])c3ccccc3O2)CCC1=O	ZINC000072398335	290245944	/nfs/dbraw/zinc/24/59/44/290245944.db2.gz	JUTYQFQGASETJQ-DLEKYWELSA-N	-1	0	274.320	2.029	40	30		CEEBRM
CC(=O)C(=C(C)[O-])C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000016136416	361484480	/nfs/dbraw/zinc/48/44/80/361484480.db2.gz	OQENIQGJSKELGV-IZZDOVSWSA-N	-1	0	294.219	2.107	40	30		CEEBRM
CSc1nc2ccc(NC(=O)/C=N/[O-])cc2s1	ZINC000017125673	361503249	/nfs/dbraw/zinc/50/32/49/361503249.db2.gz	YQVDYHUNEMZMHA-VZUCSPMQSA-N	-1	0	267.335	2.417	40	30		CEEBRM
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)ON=C1CCCC1	ZINC000006317308	304176222	/nfs/dbraw/zinc/17/62/22/304176222.db2.gz	KODNOUNILNTVIJ-WDEREUQCSA-N	-1	0	251.282	2.127	40	30		CEEBRM
CC(=CC=C1C(=O)c2ccccc2C(=O)C1O)C(=O)[O-]	ZINC000004879015	394456483	/nfs/dbraw/zinc/45/64/83/394456483.db2.gz	ITNJARCOGNQSPR-SOFGYWHQSA-N	-1	0	272.256	2.299	40	30		CEEBRM
O=C([O-])C(C(=O)/C=C/c1ccccn1)=C1SCCS1	ZINC000062716081	394570142	/nfs/dbraw/zinc/57/01/42/394570142.db2.gz	GYOXBHLMFOQYFV-SNAWJCMRSA-N	-1	0	293.369	2.440	40	30		CEEBRM
C=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]123	ZINC000035457861	172207443	/nfs/dbraw/zinc/20/74/43/172207443.db2.gz	VDWJABPVVAYLBS-BPYAMOTFSA-N	-1	0	262.305	2.163	40	30	biogenic,in-vitro	CEEBRM
CCC1=C(C)C(=O)[C@@H](C)C[C@]12C(=O)CC[C@H]2C(=O)[O-]	ZINC000077257439	177245380	/nfs/dbraw/zinc/24/53/80/177245380.db2.gz	LFDLVXYMKUPPOT-CYBUAMNDSA-N	-1	0	264.321	2.372	40	30	biogenic,in-vitro	CEEBRM
C#CCOc1c(OCC)cc(Cl)cc1C(=O)[O-]	ZINC000225281646	527087125	/nfs/dbraw/zinc/08/71/25/527087125.db2.gz	DFNRWGLYBDWZHT-UHFFFAOYSA-N	-1	0	254.669	2.449	40	30		CEEBRM
CCN1CC[C@]2(C/C(=N\[O-])c3ccccc3O2)CCC1=O	ZINC000072398337	363132883	/nfs/dbraw/zinc/13/28/83/363132883.db2.gz	IIHMJXSPUGWIOT-YKBBIGDRSA-N	-1	0	288.347	2.419	40	30		CEEBRM
O=C1ON=C(c2ccccc2)C1=C([O-])c1ccccc1	ZINC000100921746	364552645	/nfs/dbraw/zinc/55/26/45/364552645.db2.gz	SVVFJNDRCLYVHB-ZDUSSCGKSA-N	-1	0	265.268	2.447	40	30		CEEBRM
C=CCNC(=S)Nc1cc(/C=C/C(=O)[O-])ccc1OC	ZINC000216929958	370192407	/nfs/dbraw/zinc/19/24/07/370192407.db2.gz	VLYHBUFWFFFWKU-FNORWQNLSA-N	-1	0	292.360	2.265	40	30		CEEBRM
N#Cc1cc(F)cc(I)c1[O-]	ZINC000225285685	370288582	/nfs/dbraw/zinc/28/85/82/370288582.db2.gz	ZEOMBAWJOJEAFL-UHFFFAOYSA-N	-1	0	263.009	2.008	40	30		CEEBRM
COc1ccc(/N=C\c2ccc([O-])c([N+](=O)[O-])c2)cn1	ZINC000408961131	375518441	/nfs/dbraw/zinc/51/84/41/375518441.db2.gz	AJGZWSRRUVWIQI-AUWJEWJLSA-N	-1	0	273.248	2.455	40	30		CEEBRM
CC(C)C1N=NC(=S)N1N=Cc1ccccc1C(=O)[O-]	ZINC000006240278	170184729	/nfs/dbraw/zinc/18/47/29/170184729.db2.gz	ZPQZYOQVDRYEDJ-VGOFMYFVSA-N	-1	0	290.348	2.271	40	30		CEEBRM
CC(C)C1N=NC(=S)N1N=Cc1ccc(C(=O)[O-])cc1	ZINC000006240265	170184849	/nfs/dbraw/zinc/18/48/49/170184849.db2.gz	LQEIUBBOPPATNG-VGOFMYFVSA-N	-1	0	290.348	2.271	40	30		CEEBRM
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)ON=C1CCCC1	ZINC000006317385	170190552	/nfs/dbraw/zinc/19/05/52/170190552.db2.gz	COAKNKHPYAKCRX-QWRGUYRKSA-N	-1	0	253.298	2.351	40	30		CEEBRM
CCCCCC(=O)C=CSc1n[nH]c(=O)[n-]c1=O	ZINC000017110010	528099568	/nfs/dbraw/zinc/09/95/68/528099568.db2.gz	GOYDPKRGSDNILQ-SREVYHEPSA-N	-1	0	269.326	2.038	40	30		CEEBRM
CCCCCCCCC(=O)OCCS(=O)(=O)[O-]	ZINC000197097735	540293067	/nfs/dbraw/zinc/29/30/67/540293067.db2.gz	LXPWGBAPRWSPCP-UHFFFAOYSA-N	-1	0	266.359	2.168	40	30		CEEBRM
Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C/N(C)C	ZINC000001611258	361210865	/nfs/dbraw/zinc/21/08/65/361210865.db2.gz	JJTLJZHFERKBLE-VOTSOKGWSA-N	-1	0	273.288	2.065	40	30		CEEBRM
CO/N=C1/C[C@@H]([N-]C(=O)C(F)(F)F)c2ccsc21	ZINC000016958888	361499610	/nfs/dbraw/zinc/49/96/10/361499610.db2.gz	CUWNZTWJLCDXCB-BSMOAVCVSA-N	-1	0	278.255	2.222	40	30		CEEBRM
CC1=C([O-])[C@@H]2[C@@H](C)C=C[C@H]3CCC(=O)C[C@@]32C(=O)C1=O	ZINC000252582016	394572030	/nfs/dbraw/zinc/57/20/30/394572030.db2.gz	YOVHKZIRPWDPLZ-FJPMNMGMSA-N	-1	0	274.316	2.148	40	30	biogenic,in-vitro	CEEBRM
CCc1n[n-]c(=S)n1N=Cc1ccc(OCC#N)cc1	ZINC000008164232	343361842	/nfs/dbraw/zinc/36/18/42/343361842.db2.gz	OVNOKQRIBBJPOH-OQLLNIDSSA-N	-1	0	287.348	2.288	40	30		CEEBRM
COC(=O)c1cc(-c2cccs2)[n-]c(=O)c1C#N	ZINC000409442468	344890034	/nfs/dbraw/zinc/89/00/34/344890034.db2.gz	VLSCXNPXVLAONW-UHFFFAOYSA-N	-1	0	260.274	2.174	40	30		CEEBRM
N#C[C@@H](Cc1ccc(Br)cc1F)C(=O)[O-]	ZINC000585656299	345010404	/nfs/dbraw/zinc/01/04/04/345010404.db2.gz	AFJAMCOSCXBXPY-SSDOTTSWSA-N	-1	0	272.073	2.355	40	30		CEEBRM
CCC(=O)C1=C([O-])c2cc(OC)ccc2C[C@@H]1C(=O)OC	ZINC000018157620	361515248	/nfs/dbraw/zinc/51/52/48/361515248.db2.gz	HBYQXTDOBWLDPJ-FWJVZWRSSA-N	-1	0	290.315	2.445	40	30		CEEBRM
CC1=C([O-])[C@H]2[C@@H](C)C=C[C@H]3CCC(=O)C[C@@]32C(=O)C1=O	ZINC000252582017	394572037	/nfs/dbraw/zinc/57/20/37/394572037.db2.gz	YOVHKZIRPWDPLZ-JLEQDEMVSA-N	-1	0	274.316	2.148	40	30	biogenic,in-vitro	CEEBRM
O=[N+]([O-])c1ccc([O-])c(C=NNc2ccncc2)c1	ZINC000035023296	361803862	/nfs/dbraw/zinc/80/38/62/361803862.db2.gz	METHGGQWUPBRNF-RIYZIHGNSA-N	-1	0	258.237	2.141	40	30		CEEBRM
CC(=O)C1=C([O-])[C@@H](CSCc2ccccc2)N(C)C1=O	ZINC000102818371	364611327	/nfs/dbraw/zinc/61/13/27/364611327.db2.gz	BWJJZWMLNPLEJQ-GFCCVEGCSA-N	-1	0	291.372	2.162	40	30		CEEBRM
C=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](C(=O)[O-])C1	ZINC000199750870	370149680	/nfs/dbraw/zinc/14/96/80/370149680.db2.gz	TYHLUCBZLJPFFD-STQMWFEESA-N	-1	0	275.304	2.332	40	30		CEEBRM
COc1ccc(/N=C\c2cccc([N+](=O)[O-])c2[O-])cn1	ZINC000409067874	533250825	/nfs/dbraw/zinc/25/08/25/533250825.db2.gz	RNPVOIZZMICQNS-AUWJEWJLSA-N	-1	0	273.248	2.455	40	30		CEEBRM
Cc1ccc(-c2nn(CCC#N)cc2C(=O)[O-])cc1	ZINC000005000373	170052685	/nfs/dbraw/zinc/05/26/85/170052685.db2.gz	ZPUKHVIWQCCRKS-UHFFFAOYSA-N	-1	0	255.277	2.470	40	30		CEEBRM
C=C[C@H]1CCCCN1C(=O)CC(C)(C)CC(=O)[O-]	ZINC000630302202	351687975	/nfs/dbraw/zinc/68/79/75/351687975.db2.gz	VGPZJCMVYOFMDY-NSHDSACASA-N	-1	0	253.342	2.445	40	30		CEEBRM
O=C1CS/C(=N/N=C/c2cccc3ccccc23)N1	ZINC000003205518	361268333	/nfs/dbraw/zinc/26/83/33/361268333.db2.gz	BSMOMGJTALEJMD-OVCLIPMQSA-N	-1	0	269.329	2.393	40	30		CEEBRM
CCCCCCCCCCS(=O)(=O)NCC(=O)[O-]	ZINC000100921998	364552706	/nfs/dbraw/zinc/55/27/06/364552706.db2.gz	FHWHIXSZDVOLCW-UHFFFAOYSA-N	-1	0	279.402	2.131	40	30		CEEBRM
C#CC(CC)(CC)NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000013320910	394463558	/nfs/dbraw/zinc/46/35/58/394463558.db2.gz	YBUUGWVKKIRGCR-VOAKCMCISA-N	-1	0	277.364	2.042	40	30		CEEBRM
Cc1cc(C(=O)[O-])n2c3ccccc3nc2c1C#N	ZINC000036627030	301157466	/nfs/dbraw/zinc/15/74/66/301157466.db2.gz	DFSDPHYBUYNCSU-UHFFFAOYSA-N	-1	0	251.245	2.366	40	30		CEEBRM
O=C(C=C([O-])c1ccc(Cl)cc1)Cn1cncn1	ZINC000255190505	328119229	/nfs/dbraw/zinc/11/92/29/328119229.db2.gz	XPZBLQOJASAFGZ-XGICHPGQSA-N	-1	0	263.684	2.100	40	30		CEEBRM
Cc1ccc(NC(=O)/C=N/[O-])cc1Br	ZINC000022006403	327132908	/nfs/dbraw/zinc/13/29/08/327132908.db2.gz	LEQIRJQMGCGTSP-VZUCSPMQSA-N	-1	0	257.087	2.156	40	30		CEEBRM
C#Cc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1	ZINC000409431828	344888834	/nfs/dbraw/zinc/88/88/34/344888834.db2.gz	LKMXEEGMBMWIEF-GFCCVEGCSA-N	-1	0	275.304	2.318	40	30		CEEBRM
N#C[C@@H](Cc1cc(Br)ccc1F)C(=O)[O-]	ZINC000585656303	345010572	/nfs/dbraw/zinc/01/05/72/345010572.db2.gz	AZKRPXBEQTYGPS-SSDOTTSWSA-N	-1	0	272.073	2.355	40	30		CEEBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)ON=C1CCCCC1	ZINC000006317311	304211713	/nfs/dbraw/zinc/21/17/13/304211713.db2.gz	PNBKPFSEHWMYCD-JULQROHOSA-N	-1	0	277.320	2.373	40	30		CEEBRM
CC(C)(C)c1cc([N-]S(=O)(=O)c2ccc(C#N)o2)on1	ZINC000288492550	197093474	/nfs/dbraw/zinc/09/34/74/197093474.db2.gz	DEKUBQMHELMGLX-UHFFFAOYSA-N	-1	0	295.320	2.238	40	30		CEEBRM
CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\[O-]	ZINC000005633382	276036418	/nfs/dbraw/zinc/03/64/18/276036418.db2.gz	VYRMLCIFDGFKEL-SXWSKBOKSA-N	-1	0	259.261	2.388	40	30		CEEBRM
C=C(C(=O)[O-])[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)[C@H]1C=O	ZINC000036428805	277762216	/nfs/dbraw/zinc/76/22/16/277762216.db2.gz	ZUVZYHLJLPPRFY-IGJVIKARSA-N	-1	0	266.337	2.474	40	30		CEEBRM
Cc1onc(CC(=O)N2CCCc3cccc(O)c32)c1C#N	ZINC000331926572	136383049	/nfs/dbraw/zinc/38/30/49/136383049.db2.gz	JLQBVHYCKRLBGM-UHFFFAOYSA-N	-1	0	297.314	2.082	40	30		CEEBRM
CCOc1ccc(Cl)cc1C(=O)CC(=O)C(=O)[O-]	ZINC000106679617	186131808	/nfs/dbraw/zinc/13/18/08/186131808.db2.gz	DAFRQWHPCZHRKC-POHAHGRESA-N	-1	0	270.668	2.448	40	30		CEEBRM
COC(=O)c1c(C#N)[n-]c(-c2ccsc2)c1C(=O)OC	ZINC000001649507	361213239	/nfs/dbraw/zinc/21/32/39/361213239.db2.gz	DDYKQIJXUMZZBT-UHFFFAOYSA-N	-1	0	290.300	2.188	40	30		CEEBRM
COc1ccc(CN=Nc2nc(C(=O)[O-])cs2)cc1	ZINC000003921221	361293963	/nfs/dbraw/zinc/29/39/63/361293963.db2.gz	YCNIXGVMYLIPTR-AWNIVKPZSA-N	-1	0	277.305	2.296	40	30		CEEBRM
O=C(/C=C/c1ccc(O)c(O)c1)c1c([O-])cc(O)cc1O	ZINC000004252698	361307739	/nfs/dbraw/zinc/30/77/39/361307739.db2.gz	CRBYNQCDRNZCNX-DUXPYHPUSA-N	-1	0	288.255	2.111	40	30	in-vitro	CEEBRM
C#CCOc1c(Br)cc(OC)cc1C(=O)[O-]	ZINC000225280353	370288352	/nfs/dbraw/zinc/28/83/52/370288352.db2.gz	FECRRVRREDKBAT-UHFFFAOYSA-N	-1	0	285.093	2.168	40	30		CEEBRM
COc1cc(Br)cc(/C=N/[O-])c1OC(C)=O	ZINC000216771029	394453219	/nfs/dbraw/zinc/45/32/19/394453219.db2.gz	CVCCVSAYHLDLOL-LFYBBSHMSA-N	-1	0	288.097	2.191	40	30		CEEBRM
O=S(=O)([O-])ON=C1c2ccccc2-c2ccccc21	ZINC000001650443	304768249	/nfs/dbraw/zinc/76/82/49/304768249.db2.gz	HIMWGXURLMJRFL-UHFFFAOYSA-N	-1	0	275.285	2.239	40	30		CEEBRM
CCC1=C(C)C(=O)[C@H](C)C[C@]12C(=O)CC[C@H]2C(=O)[O-]	ZINC000077257437	282535511	/nfs/dbraw/zinc/53/55/11/282535511.db2.gz	LFDLVXYMKUPPOT-SXKNGAHQSA-N	-1	0	264.321	2.372	40	30	biogenic,in-vitro	CEEBRM
O=C1OCC(c2ccccc2)(c2ccccc2)C(=O)N1[O-]	ZINC000001576538	361209163	/nfs/dbraw/zinc/20/91/63/361209163.db2.gz	HIIADAHUBDDENZ-UHFFFAOYSA-N	-1	0	283.283	2.341	40	30		CEEBRM
CC(CCC(=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000013471719	361428858	/nfs/dbraw/zinc/42/88/58/361428858.db2.gz	BKRPHSYZQDBACK-KPKJPENVSA-N	-1	0	296.239	2.156	40	30		CEEBRM
CC(=O)[N-]S(=O)(=O)c1ccc2nc(C)sc2c1	ZINC000027644897	361657813	/nfs/dbraw/zinc/65/78/13/361657813.db2.gz	SCSVZWZOCRBLSX-UHFFFAOYSA-N	-1	0	270.335	2.270	40	30		CEEBRM
O=C1C=C([O-])c2cc(Br)ccc2C1=O	ZINC000104249747	364688452	/nfs/dbraw/zinc/68/84/52/364688452.db2.gz	GYNUEBLEZDPNRP-UHFFFAOYSA-N	-1	0	253.051	2.270	40	30		CEEBRM
C=CCOc1c(OCC)cc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000225282769	370288264	/nfs/dbraw/zinc/28/82/64/370288264.db2.gz	HFPNMXBFKIONQR-UHFFFAOYSA-N	-1	0	267.237	2.257	40	30		CEEBRM
O=C([O-])COc1c(Cl)cc(/C=N/O)cc1Cl	ZINC000409071495	375518546	/nfs/dbraw/zinc/51/85/46/375518546.db2.gz	RUNNJCQGJLRRPA-KGVSQERTSA-N	-1	0	264.064	2.265	40	30		CEEBRM
CC(C)COC[C@H]1C[C@]2(C[C@@H](C)C(=O)CC2=O)C(=O)O1	ZINC000003984153	394454004	/nfs/dbraw/zinc/45/40/04/394454004.db2.gz	UAMDZKRTLUMYQV-HFAKWTLXSA-N	-1	0	282.336	2.012	40	30		CEEBRM
O=C([O-])c1ccccc1CN=Nc1ccc([N+](=O)[O-])cn1	ZINC000005162215	170072711	/nfs/dbraw/zinc/07/27/11/170072711.db2.gz	QODVDQMYTMDSTA-VIZOYTHASA-N	-1	0	286.247	2.134	40	30		CEEBRM
N#CCCSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000019624517	170831048	/nfs/dbraw/zinc/83/10/48/170831048.db2.gz	FYBRQWMMUDIJKS-UHFFFAOYSA-N	-1	0	277.330	2.173	40	30		CEEBRM
C=CCNc1nn(-c2ccc(C)cc2C)nc1C(=O)[O-]	ZINC000256045761	344646531	/nfs/dbraw/zinc/64/65/31/344646531.db2.gz	AWZTWVBGGHDPKY-UHFFFAOYSA-N	-1	0	272.308	2.180	40	30		CEEBRM
O=c1oc2ccccc2c([O-])c1C=Nc1cccc(O)c1	ZINC000100642439	185721630	/nfs/dbraw/zinc/72/16/30/185721630.db2.gz	DWRLWDYSDQOOIY-LCYFTJDESA-N	-1	0	281.267	2.490	40	30		CEEBRM
N#Cc1cc(Br)cc(/C=C/C(=O)[O-])c1	ZINC000083324706	260302408	/nfs/dbraw/zinc/30/24/08/260302408.db2.gz	CXSZZIXYTTUSPS-OWOJBTEDSA-N	-1	0	252.067	2.419	40	30		CEEBRM
COc1ccc(/C=C/C(=O)CCC(=O)[O-])cc1OC	ZINC000001574264	361209181	/nfs/dbraw/zinc/20/91/81/361209181.db2.gz	LWVLDMUWGLSASG-HWKANZROSA-N	-1	0	264.277	2.151	40	30		CEEBRM
C/C(=N/O)c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000005520843	394458420	/nfs/dbraw/zinc/45/84/20/394458420.db2.gz	JLIWVSURWSYXSX-WMZJFQQLSA-N	-1	0	275.058	2.261	40	30		CEEBRM
CCc1n[n-]c(=S)n1N=Cc1ccccc1OCC#N	ZINC000045925742	343490579	/nfs/dbraw/zinc/49/05/79/343490579.db2.gz	OQTPIYYYFQLHBD-OQLLNIDSSA-N	-1	0	287.348	2.288	40	30		CEEBRM
N#C[C@H](Cc1ccc(Br)cc1)C(=O)[O-]	ZINC000016697039	361496123	/nfs/dbraw/zinc/49/61/23/361496123.db2.gz	UQMOOHVOTODDDE-QMMMGPOBSA-N	-1	0	254.083	2.216	40	30		CEEBRM
C=C1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)[O-])C1	ZINC000199750856	370149577	/nfs/dbraw/zinc/14/95/77/370149577.db2.gz	TYHLUCBZLJPFFD-CHWSQXEVSA-N	-1	0	275.304	2.332	40	30		CEEBRM
C=CCNC(=S)Nc1cccc(C(=O)[O-])c1C	ZINC000216928417	370191953	/nfs/dbraw/zinc/19/19/53/370191953.db2.gz	RMGZUJFTHPGIQO-UHFFFAOYSA-N	-1	0	250.323	2.166	40	30		CEEBRM
C=CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000071275628	343801076	/nfs/dbraw/zinc/80/10/76/343801076.db2.gz	MKXMRDWNZNDNDE-GFCCVEGCSA-N	-1	0	263.293	2.332	40	30		CEEBRM
C#CCNC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C	ZINC000118667854	344292381	/nfs/dbraw/zinc/29/23/81/344292381.db2.gz	KAWJOFVUDUOOPJ-UHFFFAOYSA-N	-1	0	297.355	2.025	40	30		CEEBRM
CCOc1ccc(C(=O)CC(=O)C(=O)[O-])c(C)c1	ZINC000106679706	186131635	/nfs/dbraw/zinc/13/16/35/186131635.db2.gz	ZWGJYOPIWOMXAN-GHXNOFRVSA-N	-1	0	250.250	2.103	40	30		CEEBRM
CCC1=C(C)C(=O)[C@H](C)C[C@@]12C(=O)CC[C@@H]2C(=O)[O-]	ZINC000107132004	186160357	/nfs/dbraw/zinc/16/03/57/186160357.db2.gz	LFDLVXYMKUPPOT-BGFNQPPGSA-N	-1	0	264.321	2.372	40	30	biogenic,in-vitro	CEEBRM
Cc1[n-]n2c(nc(C)c(CC#N)c2=O)c1-c1ccccc1	ZINC000014163587	361449883	/nfs/dbraw/zinc/44/98/83/361449883.db2.gz	OHBCVBXWPVADKO-UHFFFAOYSA-N	-1	0	278.315	2.373	40	30		CEEBRM
Cc1[n-]n(-c2nc3ccccc3o2)c(=O)c1CC#N	ZINC000014607868	361458164	/nfs/dbraw/zinc/45/81/64/361458164.db2.gz	XQYNJWSEIMDBBJ-UHFFFAOYSA-N	-1	0	254.249	2.094	40	30		CEEBRM
C=C(C)CN1c2ccc(OCC(=O)[O-])cc2CCC1=O	ZINC000218785120	130770507	/nfs/dbraw/zinc/77/05/07/130770507.db2.gz	MJLJRQNWRJQSDP-UHFFFAOYSA-N	-1	0	275.304	2.005	40	30		CEEBRM
O=C([N-]C(=O)c1ccccc1)O[C@H]1CCC[C@@H]1S	ZINC000004706536	170002438	/nfs/dbraw/zinc/00/24/38/170002438.db2.gz	DJHXJAOLUCERPV-QWRGUYRKSA-N	-1	0	265.334	2.404	40	30		CEEBRM
CCOC(=O)/N=C/c1c([O-])c2cc(C)ccc2[nH]c1=O	ZINC000006380317	170196210	/nfs/dbraw/zinc/19/62/10/170196210.db2.gz	XTJIKBZTWQCVCF-VIZOYTHASA-N	-1	0	274.276	2.118	40	30		CEEBRM
C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1cccnc1	ZINC000033849231	361785133	/nfs/dbraw/zinc/78/51/33/361785133.db2.gz	RSFGPHAYVGOZNX-MFOYZWKCSA-N	-1	0	289.302	2.347	40	30	in-vitro	CEEBRM
O=c1c(N=Nc2ccccc2)c[n-]n1-c1ccccc1	ZINC000104185951	364681943	/nfs/dbraw/zinc/68/19/43/364681943.db2.gz	IYYHLKVNXUFYRS-JXAWBTAJSA-N	-1	0	264.288	2.487	40	30		CEEBRM
O=C([O-])c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	ZINC000072398332	304231007	/nfs/dbraw/zinc/23/10/07/304231007.db2.gz	GMBFOUIRLYFUSQ-UHFFFAOYSA-N	-1	0	289.294	2.365	40	30		CEEBRM
Cc1cc(=O)oc2ccc(C(=O)/C=C/N(C)C)c([O-])c12	ZINC000006484753	301068576	/nfs/dbraw/zinc/06/85/76/301068576.db2.gz	POYUZKBHXREUSB-VOTSOKGWSA-N	-1	0	273.288	2.065	40	30		CEEBRM
O=C([O-])/C=C\[C@@](F)(OC(F)(F)F)C(F)(F)F	ZINC000036533635	361848394	/nfs/dbraw/zinc/84/83/94/361848394.db2.gz	RVHICSLFQMDXOH-HYLWAGPFSA-N	-1	0	256.073	2.392	40	30		CEEBRM
COC(=O)C([O-])=C(C#N)c1c(Cl)cccc1Cl	ZINC000001616311	361212933	/nfs/dbraw/zinc/21/29/33/361212933.db2.gz	QEMMPKFGNJOGLX-ZCFIWIBFSA-N	-1	0	272.087	2.343	40	30		CEEBRM
Oc1ccccc1/C=N\[C@H](O)C(Cl)(Cl)Cl	ZINC000104152514	364682347	/nfs/dbraw/zinc/68/23/47/364682347.db2.gz	BFHOQMGOUMUNLF-PGSWQMMVSA-N	-1	0	268.527	2.500	40	30		CEEBRM
Cc1n[nH]c(C)c1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000408977149	375518906	/nfs/dbraw/zinc/51/89/06/375518906.db2.gz	UPFILTBNPOMSFF-AWNIVKPZSA-N	-1	0	260.253	2.391	40	30		CEEBRM
CCN1CC[C@@]2(C/C(=N\[O-])c3ccccc3O2)CCC1=O	ZINC000072398338	285381482	/nfs/dbraw/zinc/38/14/82/285381482.db2.gz	IIHMJXSPUGWIOT-VAFHRPCXSA-N	-1	0	288.347	2.419	40	30		CEEBRM
CCCCn1c(=O)c(/C=N/O)c([O-])c2ccccc21	ZINC000006636078	170220944	/nfs/dbraw/zinc/22/09/44/170220944.db2.gz	JKXNBOUDIKGYOR-OQLLNIDSSA-N	-1	0	260.293	2.315	40	30		CEEBRM
O=C([O-])[C@@H](/N=C/c1ccccc1)[C@H](O)c1ccccc1	ZINC000031923245	171662861	/nfs/dbraw/zinc/66/28/61/171662861.db2.gz	XSLGZWLJBJNJJZ-FLKQJBRMSA-N	-1	0	269.300	2.292	40	30		CEEBRM
COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2[O-])cn1	ZINC000409102099	261136927	/nfs/dbraw/zinc/13/69/27/261136927.db2.gz	CLTDJGAPINKOHZ-AUWJEWJLSA-N	-1	0	273.248	2.455	40	30		CEEBRM
CC(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\[O-]	ZINC000005633439	276008342	/nfs/dbraw/zinc/00/83/42/276008342.db2.gz	VYRMLCIFDGFKEL-MRPLLJTBSA-N	-1	0	259.261	2.388	40	30		CEEBRM
Cc1cc(C)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c1C#N	ZINC000212942254	344532519	/nfs/dbraw/zinc/53/25/19/344532519.db2.gz	KVTXPUYVXXBROD-UHFFFAOYSA-N	-1	0	282.299	2.083	40	30		CEEBRM
Oc1cccc(C=Nn2c(=S)[n-]nc2C(F)F)c1	ZINC000002790154	361251753	/nfs/dbraw/zinc/25/17/53/361251753.db2.gz	VRBLBWYSBVDVBX-WLRTZDKTSA-N	-1	0	270.264	2.092	40	30		CEEBRM
CC1(C)O[C@H](C=O)[C@@H]2CC(=O)c3c(O)cccc3[C@]2(C)O1	ZINC000005028861	361330099	/nfs/dbraw/zinc/33/00/99/361330099.db2.gz	YPAQTBZRNDBYEC-WNMQOVRZSA-N	-1	0	290.315	2.160	40	30		CEEBRM
C=CCNC(=S)Nc1ccc(/C=C/C(=O)[O-])cc1	ZINC000216929102	370191646	/nfs/dbraw/zinc/19/16/46/370191646.db2.gz	WOXHKGZCWSOFGT-VMPITWQZSA-N	-1	0	262.334	2.257	40	30		CEEBRM
C#CCOc1cc(Cl)c(C(=O)[O-])cc1OCC	ZINC000225284946	370288325	/nfs/dbraw/zinc/28/83/25/370288325.db2.gz	PGEKIXPLOQGYNC-UHFFFAOYSA-N	-1	0	254.669	2.449	40	30		CEEBRM
C=CCc1cc(C=O)cc(Br)c1OCC(=O)[O-]	ZINC000408860012	395303150	/nfs/dbraw/zinc/30/31/50/395303150.db2.gz	XEKDYMXHWIBFEH-UHFFFAOYSA-N	-1	0	299.120	2.454	40	30		CEEBRM
CCCCCCCCOC(=O)CCC(=O)C(=O)[O-]	ZINC000299817313	419473668	/nfs/dbraw/zinc/47/36/68/419473668.db2.gz	SZEOIQZPNSBRJC-UHFFFAOYSA-N	-1	0	258.314	2.324	40	30	in-vitro	CEEBRM
COc1ccc(C(=O)CC(=O)C(=O)[O-])cc1Cl	ZINC000106679708	186131496	/nfs/dbraw/zinc/13/14/96/186131496.db2.gz	ZNIXTGOXBHQINE-UITAMQMPSA-N	-1	0	256.641	2.058	40	30		CEEBRM
CCOC(=O)/C(Cc1ccc2ccccc2n1)=N\[O-]	ZINC000016954395	361499774	/nfs/dbraw/zinc/49/97/74/361499774.db2.gz	CTVQLBFIRMEBNQ-SSZFMOIBSA-N	-1	0	258.277	2.171	40	30		CEEBRM
O=S(=O)(Oc1ccccc1/C=N/[O-])c1ccccc1	ZINC000409076199	375518427	/nfs/dbraw/zinc/51/84/27/375518427.db2.gz	ZLXRDMODOLDNFV-GXDHUFHOSA-N	-1	0	277.301	2.262	40	30		CEEBRM
O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)ON=C1CCCC1	ZINC000006317315	170190690	/nfs/dbraw/zinc/19/06/90/170190690.db2.gz	KODNOUNILNTVIJ-MNOVXSKESA-N	-1	0	251.282	2.127	40	30		CEEBRM
N#C[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)[O-]	ZINC000016697658	170709967	/nfs/dbraw/zinc/70/99/67/170709967.db2.gz	AQILKNVEMUTNJA-QMMMGPOBSA-N	-1	0	259.183	2.352	40	30		CEEBRM
[O-]/N=C/c1ccc(-c2nn3cnnc3s2)cc1Cl	ZINC000041127187	362021664	/nfs/dbraw/zinc/02/16/64/362021664.db2.gz	VQMSFSSKFUICIQ-YIXHJXPBSA-N	-1	0	279.712	2.314	40	30		CEEBRM
CCOc1ccc(C)cc1C(=O)C=C(O)C(=O)[O-]	ZINC000106679663	186131952	/nfs/dbraw/zinc/13/19/52/186131952.db2.gz	MZRKXJXTKYBPDG-XFFZJAGNSA-N	-1	0	250.250	2.103	40	30		CEEBRM
Cc1cc(=O)oc2cc([O-])c(C(=O)/C=C/N(C)C)cc12	ZINC000001611262	361211527	/nfs/dbraw/zinc/21/15/27/361211527.db2.gz	DVZGNGISCGRIBU-SNAWJCMRSA-N	-1	0	273.288	2.065	40	30		CEEBRM
CCOC(=O)/C(=N\[O-])C1=NC(C)(C)Cc2ccccc21	ZINC000097053545	364434998	/nfs/dbraw/zinc/43/49/98/364434998.db2.gz	JFTKNMYBTAKXIE-LGMDPLHJSA-N	-1	0	274.320	2.204	40	30		CEEBRM
CCCCCCCCNC(=O)C(=N\[O-])/C(C)=N\O	ZINC000100931402	364553231	/nfs/dbraw/zinc/55/32/31/364553231.db2.gz	IXZNQEGCVJHQQT-HYQBVQLESA-N	-1	0	257.334	2.143	40	30		CEEBRM
C=CCNC(=S)Nc1cccc(/C=C/C(=O)[O-])c1	ZINC000216928892	370191629	/nfs/dbraw/zinc/19/16/29/370191629.db2.gz	APBWOTQAUBOHCQ-VOTSOKGWSA-N	-1	0	262.334	2.257	40	30		CEEBRM
CCCCCCCC([O-])=C1C(=O)OC(C)(C)OC1=O	ZINC000001612276	169725229	/nfs/dbraw/zinc/72/52/29/169725229.db2.gz	UQMZDDUUYXBLHI-UHFFFAOYSA-N	-1	0	270.325	2.368	40	30	in-vitro	CEEBRM
CO/N=C1\C[C@H]([N-]C(=O)C(F)(F)F)c2ccsc21	ZINC000005822594	170143934	/nfs/dbraw/zinc/14/39/34/170143934.db2.gz	CUWNZTWJLCDXCB-CVGNGREPSA-N	-1	0	278.255	2.222	40	30		CEEBRM
O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)ON=C1CCCC1	ZINC000006317313	170190589	/nfs/dbraw/zinc/19/05/89/170190589.db2.gz	KODNOUNILNTVIJ-QWRGUYRKSA-N	-1	0	251.282	2.127	40	30		CEEBRM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nc[nH]n1	ZINC000006503658	170207568	/nfs/dbraw/zinc/20/75/68/170207568.db2.gz	DTAFDQGXWVLWCV-VIZOYTHASA-N	-1	0	282.307	2.063	40	30		CEEBRM
N#Cc1ccsc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000006741374	170237407	/nfs/dbraw/zinc/23/74/07/170237407.db2.gz	CVNRBUZETSWFOG-MKHNBGRSSA-N	-1	0	288.328	2.081	40	30		CEEBRM
C[C@H](Sc1ccc(C#N)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000008239360	170326406	/nfs/dbraw/zinc/32/64/06/170326406.db2.gz	BWDIOQCFWSSIBB-LURJTMIESA-N	-1	0	252.251	2.032	40	30		CEEBRM
N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](C(=O)[O-])[C@H]1CC=C[C@@H]21	ZINC000408760032	303185695	/nfs/dbraw/zinc/18/56/95/303185695.db2.gz	QHLRPFLDYPARKM-GBIKHYSHSA-N	-1	0	285.259	2.005	40	30		CEEBRM
Cc1cc(C)nc(N=NCc2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000036202287	361836002	/nfs/dbraw/zinc/83/60/02/361836002.db2.gz	QKOQSCLNIXHMIY-AUWJEWJLSA-N	-1	0	287.279	2.153	40	30		CEEBRM
C#CCOc1c(C)cc(Br)cc1C(=O)[O-]	ZINC000225279036	370288638	/nfs/dbraw/zinc/28/86/38/370288638.db2.gz	XLLUDHULCSYVDR-UHFFFAOYSA-N	-1	0	269.094	2.468	40	30		CEEBRM
O=C([O-])[C@H]1CCCC[C@H]1C(=O)ON=C1CCCC1	ZINC000006317395	304181576	/nfs/dbraw/zinc/18/15/76/304181576.db2.gz	COAKNKHPYAKCRX-WDEREUQCSA-N	-1	0	253.298	2.351	40	30		CEEBRM
CC(C)(C)OC(=O)NC/C(=N\[O-])c1ccc2c(c1)OCO2	ZINC000012357089	518822185	/nfs/dbraw/zinc/82/21/85/518822185.db2.gz	QHQOXCVHIBQTTC-MHWRWJLKSA-N	-1	0	294.307	2.118	40	30		CEEBRM
CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\c1ccccc1	ZINC000015442048	361474050	/nfs/dbraw/zinc/47/40/50/361474050.db2.gz	AJXQDJRRPGVYOT-YAWLZAOSSA-N	-1	0	278.333	2.113	40	30		CEEBRM
O=S(=O)([O-])c1ccc(O)c(/C=N\c2ccccc2)c1	ZINC000025667118	361629413	/nfs/dbraw/zinc/62/94/13/361629413.db2.gz	RRAFKHOGALZCAC-ZROIWOOFSA-N	-1	0	277.301	2.390	40	30		CEEBRM
CCOC(=O)/C(Cc1ccc2ccccc2n1)=N/[O-]	ZINC000104129833	364679356	/nfs/dbraw/zinc/67/93/56/364679356.db2.gz	CTVQLBFIRMEBNQ-DTQAZKPQSA-N	-1	0	258.277	2.171	40	30		CEEBRM
CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccccc1	ZINC000104151656	364682526	/nfs/dbraw/zinc/68/25/26/364682526.db2.gz	OABDLSWGEMVREJ-CFYYFVFUSA-N	-1	0	260.289	2.037	40	30		CEEBRM
C#CCOc1c(Br)csc1C(=O)[O-]	ZINC000096511014	394694224	/nfs/dbraw/zinc/69/42/24/394694224.db2.gz	BJMIJHMVXYWQJJ-UHFFFAOYSA-N	-1	0	261.096	2.221	40	30		CEEBRM
CO/N=C1\C[C@@H]([N-]C(=O)C(F)(F)F)c2ccsc21	ZINC000005822595	170144219	/nfs/dbraw/zinc/14/42/19/170144219.db2.gz	CUWNZTWJLCDXCB-OLBUQCSJSA-N	-1	0	278.255	2.222	40	30		CEEBRM
N#Cc1ccsc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000006741375	170237368	/nfs/dbraw/zinc/23/73/68/170237368.db2.gz	CVNRBUZETSWFOG-IFFSRLJSSA-N	-1	0	288.328	2.081	40	30		CEEBRM
CCCCCCCCNC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2	ZINC000225644107	262373573	/nfs/dbraw/zinc/37/35/73/262373573.db2.gz	HREJOFFRDMHQKV-DGAVXFQQSA-N	-1	0	295.379	2.117	40	30		CEEBRM
N#Cc1ccc(I)c(F)c1[O-]	ZINC000098210946	303192530	/nfs/dbraw/zinc/19/25/30/303192530.db2.gz	WLKCBPDAUMJNPP-UHFFFAOYSA-N	-1	0	263.009	2.008	40	30		CEEBRM
C/C(=N/OCc1ccc(Br)cc1)C(=O)[O-]	ZINC000096525469	344240362	/nfs/dbraw/zinc/24/03/62/344240362.db2.gz	ROHAJCXPYKPGON-GHXNOFRVSA-N	-1	0	272.098	2.426	40	30		CEEBRM
C=CCNc1nn(-c2ccc(Cl)cc2)nc1C(=O)[O-]	ZINC000256045835	344647081	/nfs/dbraw/zinc/64/70/81/344647081.db2.gz	BFCLUFPHUVODLA-UHFFFAOYSA-N	-1	0	278.699	2.217	40	30		CEEBRM
CCOc1ccc(C(=O)CC(=O)C(=O)[O-])cc1OCC	ZINC000106679609	186131831	/nfs/dbraw/zinc/13/18/31/186131831.db2.gz	XQLBHYCJJNFWNP-FLIBITNWSA-N	-1	0	280.276	2.193	40	30		CEEBRM
C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccc[nH]1	ZINC000016525511	361490900	/nfs/dbraw/zinc/49/09/00/361490900.db2.gz	NTMBAOROVZNHII-LZYBPNLTSA-N	-1	0	277.291	2.280	40	30		CEEBRM
O=C([N-]C(=O)c1ccccc1)O[C@@H]1CCC[C@@H]1S	ZINC000004706535	170002286	/nfs/dbraw/zinc/00/22/86/170002286.db2.gz	DJHXJAOLUCERPV-MNOVXSKESA-N	-1	0	265.334	2.404	40	30		CEEBRM
CCc1n[n-]c(=S)n1N=Cc1cc(OC)ccc1O	ZINC000007973515	170311036	/nfs/dbraw/zinc/31/10/36/170311036.db2.gz	WMWPBMPDZRLVOP-NTUHNPAUSA-N	-1	0	278.337	2.099	40	30		CEEBRM
C=CCNc1nn(-c2ccc(CC)cc2)nc1C(=O)[O-]	ZINC000256048358	344646908	/nfs/dbraw/zinc/64/69/08/344646908.db2.gz	SLEZZGQUENODMM-UHFFFAOYSA-N	-1	0	272.308	2.126	40	30		CEEBRM
CC(C)=NOC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000196710885	540293318	/nfs/dbraw/zinc/29/33/18/540293318.db2.gz	YUQPZCXYDWLBTQ-UHFFFAOYSA-N	-1	0	290.728	2.151	40	30		CEEBRM
CCCCCCCCCC(=O)Oc1nncc(=O)[n-]1	ZINC000001757770	361221053	/nfs/dbraw/zinc/22/10/53/361221053.db2.gz	XGFJQJHFPDGHTL-UHFFFAOYSA-N	-1	0	267.329	2.211	40	30		CEEBRM
CCOC(=O)C(=C(C)[O-])C(=O)c1ccccc1OC(C)=O	ZINC000103629388	364666109	/nfs/dbraw/zinc/66/61/09/364666109.db2.gz	RCMSOYPTUZZMJR-UKTHLTGXSA-N	-1	0	292.287	2.190	40	30		CEEBRM
C#CCOc1c(Br)cc(F)cc1C(=O)[O-]	ZINC000225277807	370288261	/nfs/dbraw/zinc/28/82/61/370288261.db2.gz	YGYPBKFMVNGCTH-UHFFFAOYSA-N	-1	0	273.057	2.298	40	30		CEEBRM
C=CCn1nc(-c2ccc(Cl)cc2)cc(C(=O)[O-])c1=O	ZINC000225963230	370326210	/nfs/dbraw/zinc/32/62/10/370326210.db2.gz	GIHJBWQZWWHUFW-UHFFFAOYSA-N	-1	0	290.706	2.448	40	30		CEEBRM
C=CCN1C(=O)CCc2cc(OCCC(=O)[O-])ccc21	ZINC000218786696	394457046	/nfs/dbraw/zinc/45/70/46/394457046.db2.gz	BOKOLVRKCKLVPP-UHFFFAOYSA-N	-1	0	275.304	2.005	40	30		CEEBRM
N#C[C@H](Cc1ccccc1OC(F)(F)F)C(=O)[O-]	ZINC000016697663	170709879	/nfs/dbraw/zinc/70/98/79/170709879.db2.gz	YFZYYMLVLJOGLO-QMMMGPOBSA-N	-1	0	259.183	2.352	40	30		CEEBRM
O=C([O-])/C=C\C(=O)c1ccc(Br)cc1	ZINC000031624135	171641096	/nfs/dbraw/zinc/64/10/96/171641096.db2.gz	CJNVLFPUEBQQMZ-WAYWQWQTSA-N	-1	0	255.067	2.273	40	30		CEEBRM
CCCCCCCCNC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2	ZINC000225644133	262374073	/nfs/dbraw/zinc/37/40/73/262374073.db2.gz	HREJOFFRDMHQKV-CRWXNKLISA-N	-1	0	295.379	2.117	40	30		CEEBRM
O=C([O-])c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1	ZINC000033683158	361784155	/nfs/dbraw/zinc/78/41/55/361784155.db2.gz	FFOLXGLMGMDYNQ-CHHVJCJISA-N	-1	0	286.247	2.134	40	30		CEEBRM
C/C(=N/OCc1cccc(Br)c1)C(=O)[O-]	ZINC000096525471	344240296	/nfs/dbraw/zinc/24/02/96/344240296.db2.gz	HLYIQFSCQYUIJJ-GHXNOFRVSA-N	-1	0	272.098	2.426	40	30		CEEBRM
C=CCNc1nn(-c2ccc(C)c(C)c2)nc1C(=O)[O-]	ZINC000256046268	344647076	/nfs/dbraw/zinc/64/70/76/344647076.db2.gz	DVZZZRGMEYMSQT-UHFFFAOYSA-N	-1	0	272.308	2.180	40	30		CEEBRM
FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccccc1	ZINC000000565099	361186613	/nfs/dbraw/zinc/18/66/13/361186613.db2.gz	FYCWKMRHRPAJIG-NSIKDUERSA-N	-1	0	272.255	2.468	40	30		CEEBRM
CCOC(=O)C=C([O-])c1sc(SC)c(C#N)c1N	ZINC000001589221	361209934	/nfs/dbraw/zinc/20/99/34/361209934.db2.gz	IJWWDGMABDBYSX-UHFFFAOYSA-N	-1	0	284.362	2.060	40	30		CEEBRM
O=C1CC(=Nc2cccnc2)c2ccccc2C1=N[O-]	ZINC000102947680	364619535	/nfs/dbraw/zinc/61/95/35/364619535.db2.gz	PSTVZDIZGVDIRQ-SDXDJHTJSA-N	-1	0	265.272	2.296	40	30		CEEBRM
O=c1c(N=Nc2ccccc2)c[n-]n1-c1ccccc1	ZINC000103863121	364669902	/nfs/dbraw/zinc/66/99/02/364669902.db2.gz	IYYHLKVNXUFYRS-NBVRZTHBSA-N	-1	0	264.288	2.487	40	30		CEEBRM
C#CCO[C@@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)[O-]	ZINC000217811600	370201974	/nfs/dbraw/zinc/20/19/74/370201974.db2.gz	FIIOTWFVESADMD-CYBMUJFWSA-N	-1	0	298.216	2.455	40	30		CEEBRM
N#Cc1ccccc1/C=C\C(=O)NCCCCCC(=O)[O-]	ZINC000005003970	170053591	/nfs/dbraw/zinc/05/35/91/170053591.db2.gz	KEFXQCAUPVTQMN-KTKRTIGZSA-N	-1	0	286.331	2.333	40	30		CEEBRM
N#Cc1ccc(SCCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000006320964	170191194	/nfs/dbraw/zinc/19/11/94/170191194.db2.gz	BPMAMAGOCRVKMU-UHFFFAOYSA-N	-1	0	252.251	2.033	40	30		CEEBRM
Cc1cc(C)nc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000005541378	301260854	/nfs/dbraw/zinc/26/08/54/301260854.db2.gz	FGSXWBZVYPFBKA-VGOFMYFVSA-N	-1	0	272.264	2.458	40	30		CEEBRM
CC(=O)C(=C(C)[O-])C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000016136418	361484382	/nfs/dbraw/zinc/48/43/82/361484382.db2.gz	RZRPFERSMJNFRY-IZZDOVSWSA-N	-1	0	294.219	2.107	40	30		CEEBRM
CCOC(=O)/C(CC(=O)c1c[nH]c2ccccc12)=N\[O-]	ZINC000005457200	170100943	/nfs/dbraw/zinc/10/09/43/170100943.db2.gz	WMNLHJPNLSKGJB-VBKFSLOCSA-N	-1	0	274.276	2.134	40	30		CEEBRM
COC(=O)C([O-])=C(C#N)c1c(Cl)cccc1Cl	ZINC000006379117	170196267	/nfs/dbraw/zinc/19/62/67/170196267.db2.gz	QEMMPKFGNJOGLX-LURJTMIESA-N	-1	0	272.087	2.343	40	30		CEEBRM
Cc1c(Br)cc(C#N)n1CCCC(=O)[O-]	ZINC000078405603	177338625	/nfs/dbraw/zinc/33/86/25/177338625.db2.gz	VMCDDLPNOCEPDZ-UHFFFAOYSA-N	-1	0	271.114	2.296	40	30		CEEBRM
O=C1CC(=Nc2cccnc2)c2ccccc2C1=N[O-]	ZINC000104301093	304620101	/nfs/dbraw/zinc/62/01/01/304620101.db2.gz	PSTVZDIZGVDIRQ-OBGWFSINSA-N	-1	0	265.272	2.296	40	30		CEEBRM
N#Cc1cc(Br)c(=O)[n-]c1-c1cccnc1	ZINC000096510648	344239986	/nfs/dbraw/zinc/23/99/86/344239986.db2.gz	GYNOHCGGVCWYPK-UHFFFAOYSA-N	-1	0	276.093	2.483	40	30		CEEBRM
C/C=C(\C(=O)OCC)c1cc(C#N)c(C#N)cc1[O-]	ZINC000066087641	362851179	/nfs/dbraw/zinc/85/11/79/362851179.db2.gz	XJVONFJUOYJXSM-JYOAFUTRSA-N	-1	0	256.261	2.102	40	30		CEEBRM
COc1ccc(Cl)cc1/C=C/C=N\OCC(=O)[O-]	ZINC000016920273	361499109	/nfs/dbraw/zinc/49/91/09/361499109.db2.gz	NFEYJOIVLJEYDK-VNNOTUCTSA-N	-1	0	269.684	2.449	40	30		CEEBRM
C=C(Cl)CN1C(=O)CCc2cc(OCC(=O)[O-])ccc21	ZINC000218785221	394456909	/nfs/dbraw/zinc/45/69/09/394456909.db2.gz	IFXJWJGHJDOEKV-UHFFFAOYSA-N	-1	0	295.722	2.182	40	30		CEEBRM
CCc1n[n-]c(=S)n1N=C(C)c1ccccc1O	ZINC000005686824	170128970	/nfs/dbraw/zinc/12/89/70/170128970.db2.gz	LYXGMMGNRLOBOG-OVCLIPMQSA-N	-1	0	262.338	2.481	40	30		CEEBRM
C#CCOc1c(Cl)cc(/C=C/C(=O)[O-])cc1OC	ZINC000006627790	170220460	/nfs/dbraw/zinc/22/04/60/170220460.db2.gz	CFCUBJIJADGVEX-SNAWJCMRSA-N	-1	0	266.680	2.458	40	30		CEEBRM
O=c1[nH]c2ncccc2c([O-])c1C=NNc1ccccc1	ZINC000006554174	361336429	/nfs/dbraw/zinc/33/64/29/361336429.db2.gz	BZEGNBCBHVARPK-RQZCQDPDSA-N	-1	0	280.287	2.075	40	30		CEEBRM
O=C([O-])c1cccc2c1NC(=C1C=CC(=O)C=C1)N2	ZINC000039171806	304266021	/nfs/dbraw/zinc/26/60/21/304266021.db2.gz	CGSXULBJOMRZET-UHFFFAOYSA-N	-1	0	254.245	2.129	40	30		CEEBRM
C=CCNc1nn(-c2cccc(C)c2C)nc1C(=O)[O-]	ZINC000256046358	344647084	/nfs/dbraw/zinc/64/70/84/344647084.db2.gz	FLDYIROQBFWHSW-UHFFFAOYSA-N	-1	0	272.308	2.180	40	30		CEEBRM
CCC1=C(C)C(=O)[C@H](C)C[C@]12C(=O)CC[C@@H]2C(=O)[O-]	ZINC000107131999	282535580	/nfs/dbraw/zinc/53/55/80/282535580.db2.gz	LFDLVXYMKUPPOT-UQHVFFSPSA-N	-1	0	264.321	2.372	40	30	biogenic,in-vitro	CEEBRM
CC(C)Oc1ccc(C(=O)CC(=O)C(=O)[O-])cc1	ZINC000106679717	186132065	/nfs/dbraw/zinc/13/20/65/186132065.db2.gz	OMFFBOBHUOIEHP-GHXNOFRVSA-N	-1	0	250.250	2.183	40	30		CEEBRM
O=C([O-])C#Cc1cc(Br)ccc1OC(F)F	ZINC000085396995	304024258	/nfs/dbraw/zinc/02/42/58/304024258.db2.gz	CJNZVZWSIDNLQS-UHFFFAOYSA-N	-1	0	291.047	2.487	40	30		CEEBRM
C#CC(C)(C)OC([O-])=NC(=O)C(Cl)(Cl)Cl	ZINC000001710644	361218239	/nfs/dbraw/zinc/21/82/39/361218239.db2.gz	ASMXVJPZMHARIV-UHFFFAOYSA-N	-1	0	272.515	2.021	40	30		CEEBRM
O=C([O-])/C(Br)=C/C(=O)c1ccccc1	ZINC000001712236	361218629	/nfs/dbraw/zinc/21/86/29/361218629.db2.gz	QEBVLSYVLCYHMZ-VURMDHGXSA-N	-1	0	255.067	2.233	40	30		CEEBRM
Cc1cc(=O)[nH]c([O-])c1C(=O)/C=C/c1ccccc1	ZINC000017021210	361502059	/nfs/dbraw/zinc/50/20/59/361502059.db2.gz	AERVWHPEQNPOSK-BQYQJAHWSA-N	-1	0	255.273	2.285	40	30		CEEBRM
CC1=C([O-])[C@H]2[C@H](C)C=C[C@H]3CCC(=O)C[C@@]32C(=O)C1=O	ZINC000229762571	394478286	/nfs/dbraw/zinc/47/82/86/394478286.db2.gz	YOVHKZIRPWDPLZ-PCKWUFTNSA-N	-1	0	274.316	2.148	40	30	biogenic,in-vitro	CEEBRM
C=CCNc1nn(-c2cccc(Cl)c2)nc1C(=O)[O-]	ZINC000256045767	344646873	/nfs/dbraw/zinc/64/68/73/344646873.db2.gz	AXRNYKMDHRFKMO-UHFFFAOYSA-N	-1	0	278.699	2.217	40	30		CEEBRM
C#Cc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1	ZINC000409431840	344889174	/nfs/dbraw/zinc/88/91/74/344889174.db2.gz	LKMXEEGMBMWIEF-LBPRGKRZSA-N	-1	0	275.304	2.318	40	30		CEEBRM
CSc1ccc(-c2c(C#N)c(N)[n-]c(=O)c2C#N)cc1	ZINC000012371909	361380631	/nfs/dbraw/zinc/38/06/31/361380631.db2.gz	YGCCFCMULOZKPW-UHFFFAOYSA-N	-1	0	282.328	2.089	40	30		CEEBRM
Nc1ccc2c(c1)/C(=N\[O-])c1cc([N+](=O)[O-])ccc1-2	ZINC000100608701	283668688	/nfs/dbraw/zinc/66/86/88/283668688.db2.gz	PQVSIUPQJCDZET-FYWRMAATSA-N	-1	0	255.233	2.384	40	30		CEEBRM
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(CC#N)cc1	ZINC000029967185	361693110	/nfs/dbraw/zinc/69/31/10/361693110.db2.gz	GPRNNLYQDWCAMU-UHFFFAOYSA-N	-1	0	291.332	2.158	40	30		CEEBRM
O=C([O-])/C(Br)=C\C(=O)c1ccccc1	ZINC000001712235	169747919	/nfs/dbraw/zinc/74/79/19/169747919.db2.gz	QEBVLSYVLCYHMZ-SOFGYWHQSA-N	-1	0	255.067	2.233	40	30		CEEBRM
C=CCc1cc(C=O)cc(OCC)c1OCC(=O)[O-]	ZINC000005651984	170124156	/nfs/dbraw/zinc/12/41/56/170124156.db2.gz	IGEUKLSOKWXTEF-UHFFFAOYSA-N	-1	0	264.277	2.090	40	30		CEEBRM
C=C(Br)COc1ccc(C(=O)[O-])cc1N	ZINC000072226455	176343486	/nfs/dbraw/zinc/34/34/86/176343486.db2.gz	CERXTFVMJGUUEG-UHFFFAOYSA-N	-1	0	272.098	2.254	40	30		CEEBRM
C=C(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000059088006	362647116	/nfs/dbraw/zinc/64/71/16/362647116.db2.gz	QXTAKXFCUXYTLK-LBPRGKRZSA-N	-1	0	263.293	2.332	40	30		CEEBRM
C#CCSc1nc2sc(C(=O)[O-])c(C)c2c(N)n1	ZINC000036644094	361849724	/nfs/dbraw/zinc/84/97/24/361849724.db2.gz	RPYLNWZKYAXQTL-UHFFFAOYSA-N	-1	0	279.346	2.005	40	30		CEEBRM
CCCCCCCCCC(=O)C[C@@H](O)S(=O)(=O)[O-]	ZINC000049872461	362381747	/nfs/dbraw/zinc/38/17/47/362381747.db2.gz	OTIFKYZNUYSJOU-LBPRGKRZSA-N	-1	0	280.386	2.293	40	30		CEEBRM
COc1ccc(Cl)cc1C(=O)CC(=O)C(=O)[O-]	ZINC000106679646	186131723	/nfs/dbraw/zinc/13/17/23/186131723.db2.gz	XFNNBRDRHLUGTA-UITAMQMPSA-N	-1	0	256.641	2.058	40	30		CEEBRM
CCCOc1ccccc1C(=O)C=C(O)C(=O)[O-]	ZINC000106679611	186131754	/nfs/dbraw/zinc/13/17/54/186131754.db2.gz	MIZMINSBOMQHGF-FLIBITNWSA-N	-1	0	250.250	2.185	40	30		CEEBRM
CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccccc1	ZINC000104151651	364682510	/nfs/dbraw/zinc/68/25/10/364682510.db2.gz	OABDLSWGEMVREJ-HBWSCVEGSA-N	-1	0	260.289	2.037	40	30		CEEBRM
Nc1ccccc1N=Cc1c([O-])c2ccccc2oc1=O	ZINC000104268317	364690009	/nfs/dbraw/zinc/69/00/09/364690009.db2.gz	UYVKOAYPFTVSIG-PKNBQFBNSA-N	-1	0	280.283	2.367	40	30		CEEBRM
CCC(=O)C1=C([O-])c2cc(OC)ccc2C[C@H]1C(=O)OC	ZINC000104250665	280826861	/nfs/dbraw/zinc/82/68/61/280826861.db2.gz	HBYQXTDOBWLDPJ-HUTFPVNGSA-N	-1	0	290.315	2.445	40	30		CEEBRM
Cc1cc2[nH]c3c(C#N)c([O-])c(C)c(=O)n3c2cc1C	ZINC000104244275	301434661	/nfs/dbraw/zinc/43/46/61/301434661.db2.gz	HBYOKAJJYRJMLO-UHFFFAOYSA-N	-1	0	267.288	2.283	40	30		CEEBRM
C#CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000043867404	362150235	/nfs/dbraw/zinc/15/02/35/362150235.db2.gz	UIBOHPVBVXDKTP-CYBMUJFWSA-N	-1	0	275.304	2.170	40	30		CEEBRM
COc1ccccc1/C(CNC(=O)OC(C)(C)C)=N\[O-]	ZINC000599884664	346584681	/nfs/dbraw/zinc/58/46/81/346584681.db2.gz	HTUSGKMCLUBSPQ-WJDWOHSUSA-N	-1	0	280.324	2.398	40	30		CEEBRM
C=C1C(=O)OC[C@H]2C(C(=O)[O-])=C[C@H]3CC(C)(C)C[C@@]132	ZINC000035457857	290837130	/nfs/dbraw/zinc/83/71/30/290837130.db2.gz	VDWJABPVVAYLBS-CCUNJIBTSA-N	-1	0	262.305	2.163	40	30	biogenic,in-vitro	CEEBRM
Nc1nonc1/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000005425676	170098309	/nfs/dbraw/zinc/09/83/09/170098309.db2.gz	IQUVUFAXEQJCGL-QLKAYGNNSA-N	-1	0	273.079	2.415	40	30		CEEBRM
CCC1=C(C)C(=O)[C@H](C)C[C@@]12C(=O)CC[C@H]2C(=O)[O-]	ZINC000077257441	282535640	/nfs/dbraw/zinc/53/56/40/282535640.db2.gz	LFDLVXYMKUPPOT-OTDPEBBPSA-N	-1	0	264.321	2.372	40	30	biogenic,in-vitro	CEEBRM
CCOc1ccc(C(=O)CC(=O)C(=O)[O-])cc1Cl	ZINC000106679724	186131651	/nfs/dbraw/zinc/13/16/51/186131651.db2.gz	IFIRDPKPKKLSIK-POHAHGRESA-N	-1	0	270.668	2.448	40	30		CEEBRM
CCCCSC(=N)N/N=C/c1cccc(C(=O)[O-])c1O	ZINC000003123962	361264641	/nfs/dbraw/zinc/26/46/41/361264641.db2.gz	VRXGGHJLTXHVNZ-OVCLIPMQSA-N	-1	0	295.364	2.482	40	30		CEEBRM
COc1cc(O)c(/C=N\N=C\c2ccco2)c(OC)c1	ZINC000016919167	361498135	/nfs/dbraw/zinc/49/81/35/361498135.db2.gz	LSDZUDPKGNMYJX-MICXRRPDSA-N	-1	0	274.276	2.455	40	30		CEEBRM
CSc1nc2ccc(NC(=O)/C=N\[O-])cc2s1	ZINC000104213538	364686993	/nfs/dbraw/zinc/68/69/93/364686993.db2.gz	YQVDYHUNEMZMHA-WZUFQYTHSA-N	-1	0	267.335	2.417	40	30		CEEBRM
C=CC[C@](NC(=O)OC(C)(C)C)(C(=O)[O-])C(F)(F)F	ZINC000043464618	175052388	/nfs/dbraw/zinc/05/23/88/175052388.db2.gz	BPXIPZOEAXQHNJ-JTQLQIEISA-N	-1	0	283.246	2.473	40	30		CEEBRM
CCCCCCCCCC(=O)C[C@H](O)S(=O)(=O)[O-]	ZINC000049872462	175502674	/nfs/dbraw/zinc/50/26/74/175502674.db2.gz	OTIFKYZNUYSJOU-GFCCVEGCSA-N	-1	0	280.386	2.293	40	30		CEEBRM
C=C(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000069553941	343788651	/nfs/dbraw/zinc/78/86/51/343788651.db2.gz	QXTAKXFCUXYTLK-GFCCVEGCSA-N	-1	0	263.293	2.332	40	30		CEEBRM
CCCOc1ccc(C(=O)CC(=O)C(=O)[O-])cc1	ZINC000106679699	186131596	/nfs/dbraw/zinc/13/15/96/186131596.db2.gz	XKXOUTXSVPPXBS-WQLSENKSSA-N	-1	0	250.250	2.185	40	30		CEEBRM
C=C[C@@H]1CCCCN1C(=O)CC(C)(C)CC(=O)[O-]	ZINC000630302200	351688241	/nfs/dbraw/zinc/68/82/41/351688241.db2.gz	VGPZJCMVYOFMDY-LLVKDONJSA-N	-1	0	253.342	2.445	40	30		CEEBRM
O=C(/C=C/c1ccc(O)cc1)c1c([O-])cc(O)cc1O	ZINC000004097193	361300463	/nfs/dbraw/zinc/30/04/63/361300463.db2.gz	YQHMWTPYORBCMF-ZZXKWVIFSA-N	-1	0	272.256	2.405	40	30	endogenous,in-man	CEEBRM
CC(CCC(=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004430030	361316440	/nfs/dbraw/zinc/31/64/40/361316440.db2.gz	BKRPHSYZQDBACK-GHXNOFRVSA-N	-1	0	296.239	2.156	40	30		CEEBRM
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccco1	ZINC000018251613	361518250	/nfs/dbraw/zinc/51/82/50/361518250.db2.gz	VOFBMGGACRNACF-YRNVUSSQSA-N	-1	0	299.242	2.319	40	30		CEEBRM
COC(=O)C/C(=N/[O-])c1cc(-c2ccccc2)no1	ZINC000005526124	170108472	/nfs/dbraw/zinc/10/84/72/170108472.db2.gz	DPKBTWUPJZWMEB-KAMYIIQDSA-N	-1	0	260.249	2.083	40	30		CEEBRM
CCCCCC(=O)C=CSc1n[nH]c(=O)[n-]c1=O	ZINC000017110012	528100341	/nfs/dbraw/zinc/10/03/41/528100341.db2.gz	GOYDPKRGSDNILQ-VOTSOKGWSA-N	-1	0	269.326	2.038	40	30		CEEBRM
C#CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000043867393	362150507	/nfs/dbraw/zinc/15/05/07/362150507.db2.gz	UIBOHPVBVXDKTP-ZDUSSCGKSA-N	-1	0	275.304	2.170	40	30		CEEBRM
Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C\N(C)C	ZINC000017175530	361505206	/nfs/dbraw/zinc/50/52/06/361505206.db2.gz	JJTLJZHFERKBLE-SREVYHEPSA-N	-1	0	273.288	2.065	40	30		CEEBRM
NC(=O)/C(=N\[O-])c1nc(-c2ccc(Cl)cc2)cs1	ZINC000097549949	364508747	/nfs/dbraw/zinc/50/87/47/364508747.db2.gz	FHUTWBZFWGFWSU-OQLLNIDSSA-N	-1	0	281.724	2.127	40	30		CEEBRM
COc1ccc(-c2cc(C#N)c(C#N)c(=O)[n-]2)cc1OC	ZINC000066087990	184570522	/nfs/dbraw/zinc/57/05/22/184570522.db2.gz	AHZFEQHFMNLZSM-UHFFFAOYSA-N	-1	0	281.271	2.215	40	30		CEEBRM
C=C(C)C(=O)OC[C@@H](C)OC(=O)c1ccccc1C(=O)[O-]	ZINC000006036654	394459681	/nfs/dbraw/zinc/45/96/81/394459681.db2.gz	HQYSAIKKBLWFBW-SNVBAGLBSA-N	-1	0	292.287	2.049	40	30		CEEBRM
O=C([N-]C(=O)c1ccccc1)O[C@H]1CCC[C@H]1S	ZINC000004706538	170002695	/nfs/dbraw/zinc/00/26/95/170002695.db2.gz	DJHXJAOLUCERPV-WDEREUQCSA-N	-1	0	265.334	2.404	40	30		CEEBRM
C=C(C(=O)[O-])[C@H]1C[C@]2(C)C(=O)CC[C@]23O[C@H]1C[C@@H]3C	ZINC000095909427	185031212	/nfs/dbraw/zinc/03/12/12/185031212.db2.gz	ZONXEWIGPLHXNT-ULEBWITMSA-N	-1	0	264.321	2.180	40	30	biogenic,in-vitro	CEEBRM
Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1/C2=N\[O-]	ZINC000017420368	361509476	/nfs/dbraw/zinc/50/94/76/361509476.db2.gz	UCHJWUYKBDWOMC-FYWRMAATSA-N	-1	0	255.233	2.384	40	30		CEEBRM
O=C([O-])[C@H](/N=C\c1ccccc1)[C@H](O)c1ccccc1	ZINC000104327795	364693246	/nfs/dbraw/zinc/69/32/46/364693246.db2.gz	XSLGZWLJBJNJJZ-FNBYNPPRSA-N	-1	0	269.300	2.292	40	30		CEEBRM
COc1cccc(/C(CNC(=O)OC(C)(C)C)=N/[O-])c1	ZINC000012357085	394463493	/nfs/dbraw/zinc/46/34/93/394463493.db2.gz	SZCNSTOFPLPSHE-FOWTUZBSSA-N	-1	0	280.324	2.398	40	30		CEEBRM
CCC(=O)C1=C([O-])c2cc(OC)ccc2C[C@H]1C(=O)OC	ZINC000017156467	280826948	/nfs/dbraw/zinc/82/69/48/280826948.db2.gz	HBYQXTDOBWLDPJ-VEOJIXDASA-N	-1	0	290.315	2.445	40	30		CEEBRM
CCOC(=O)/C(Cc1ccnc2ccccc12)=N\[O-]	ZINC000017354711	326852738	/nfs/dbraw/zinc/85/27/38/326852738.db2.gz	YCXMFQRMXBZLJQ-SSZFMOIBSA-N	-1	0	258.277	2.171	40	30		CEEBRM
CCCCCCCC(=O)[C@H](C)NC(=O)CCC(=O)[O-]	ZINC000067911849	519967166	/nfs/dbraw/zinc/96/71/66/519967166.db2.gz	DGBNCMKQNOJCFB-NSHDSACASA-N	-1	0	271.357	2.286	40	30	biogenic,in-vitro	CEEBRM
CCOc1cc(/C=C2/C(=O)ON=C2C)cc([N+](=O)[O-])c1[O-]	ZINC000059109317	362646329	/nfs/dbraw/zinc/64/63/29/362646329.db2.gz	DMARCXZMJKGJRT-RUDMXATFSA-N	-1	0	292.247	2.015	40	30		CEEBRM
Cc1nn(-c2ccccn2)c2c1C(=N/[O-])/C(=N/O)C(C)(C)C2	ZINC000006389868	361336444	/nfs/dbraw/zinc/33/64/44/361336444.db2.gz	SYVZHXINFRVOJA-SXQSXHJWSA-N	-1	0	299.334	2.167	40	30		CEEBRM
Nc1ccc(N(OS(=O)(=O)[O-])c2ccccc2)cc1	ZINC000087492878	363857894	/nfs/dbraw/zinc/85/78/94/363857894.db2.gz	ZYOYJJOEIZLEBV-UHFFFAOYSA-N	-1	0	280.305	2.141	40	30		CEEBRM
C=CCNC(=S)Nc1ccc(C(=O)[O-])cc1C	ZINC000216927793	370192399	/nfs/dbraw/zinc/19/23/99/370192399.db2.gz	QREHYXUKTMCZLZ-UHFFFAOYSA-N	-1	0	250.323	2.166	40	30		CEEBRM
C=C(C)CN1c2ccc(OCCC(=O)[O-])cc2CCC1=O	ZINC000218786799	394456672	/nfs/dbraw/zinc/45/66/72/394456672.db2.gz	UXVJZPORHNGMCS-UHFFFAOYSA-N	-1	0	289.331	2.395	40	30		CEEBRM
C=CCNC(=S)Nc1cc(C(=O)[O-])ccc1C	ZINC000005375197	170090371	/nfs/dbraw/zinc/09/03/71/170090371.db2.gz	IUXIMFXDPBTRLQ-UHFFFAOYSA-N	-1	0	250.323	2.166	40	30		CEEBRM
O=C([O-])c1cccc(-c2ccc(/C=N\n3cnnc3)o2)c1	ZINC000005749752	170136753	/nfs/dbraw/zinc/13/67/53/170136753.db2.gz	CAEUARJLAAVSQO-IDUWFGFVSA-N	-1	0	282.259	2.119	40	30		CEEBRM
[O-]c1c(Cl)cc(C=Nn2cnnc2)cc1Cl	ZINC000245227553	334185336	/nfs/dbraw/zinc/18/53/36/334185336.db2.gz	JBWLOGQUGFCCAH-UHFFFAOYSA-N	-1	0	257.080	2.173	40	30		CEEBRM
Cc1ccc(Br)c(C(=O)C=C(O)C(=O)[O-])c1	ZINC000106679582	186131504	/nfs/dbraw/zinc/13/15/04/186131504.db2.gz	OPAXXBUSTRKGJI-YHYXMXQVSA-N	-1	0	285.093	2.467	40	30		CEEBRM
CC1=C([O-])[C@@H]2[C@H](C)C=C[C@H]3CCC(=O)C[C@@]32C(=O)C1=O	ZINC000108225946	186208338	/nfs/dbraw/zinc/20/83/38/186208338.db2.gz	YOVHKZIRPWDPLZ-NLSHRRTFSA-N	-1	0	274.316	2.148	40	30	biogenic,in-vitro	CEEBRM
O=C(Nc1ccccc1)OCc1nc2c([n-]1)C(=O)C=CC2=O	ZINC000001624822	361212276	/nfs/dbraw/zinc/21/22/76/361212276.db2.gz	ISLJYPPXVQBTQP-UHFFFAOYSA-N	-1	0	297.270	2.094	40	30		CEEBRM
COc1ccc(Cl)cc1/C=C/C=N/OCC(=O)[O-]	ZINC000001709696	361218297	/nfs/dbraw/zinc/21/82/97/361218297.db2.gz	NFEYJOIVLJEYDK-YJUQPVICSA-N	-1	0	269.684	2.449	40	30		CEEBRM
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccco1	ZINC000104237971	364688398	/nfs/dbraw/zinc/68/83/98/364688398.db2.gz	VOFBMGGACRNACF-XFFZJAGNSA-N	-1	0	299.242	2.319	40	30		CEEBRM
C#CCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)[O-]	ZINC000217811681	370201327	/nfs/dbraw/zinc/20/13/27/370201327.db2.gz	FIIOTWFVESADMD-ZDUSSCGKSA-N	-1	0	298.216	2.455	40	30		CEEBRM
CCOc1cc(C#N)c(Br)c(C#N)c1[O-]	ZINC000218295561	370208139	/nfs/dbraw/zinc/20/81/39/370208139.db2.gz	GNAVKACAVVUKLR-UHFFFAOYSA-N	-1	0	267.082	2.297	40	30		CEEBRM
C=CCOc1c(-c2ccccc2)c(C(=O)[O-])nn1C	ZINC000218296942	370208736	/nfs/dbraw/zinc/20/87/36/370208736.db2.gz	VSQIXDGQXCRUGZ-UHFFFAOYSA-N	-1	0	258.277	2.350	40	30		CEEBRM
Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1C(=O)[O-]	ZINC000408842493	395303179	/nfs/dbraw/zinc/30/31/79/395303179.db2.gz	AFNLGRPZOSKILJ-CNHKJKLMSA-N	-1	0	296.286	2.427	40	30		CEEBRM
N#CC1(NC(=O)/C(Cl)=C(/Cl)C(=O)[O-])CCCCC1	ZINC000035572188	303144991	/nfs/dbraw/zinc/14/49/91/303144991.db2.gz	NGPBMSKASGMXOX-FPLPWBNLSA-N	-1	0	291.134	2.103	40	30		CEEBRM
N#Cc1cc(-c2cccs2)c(=O)[n-]c1SCCO	ZINC000016430707	361489349	/nfs/dbraw/zinc/48/93/49/361489349.db2.gz	QRIFENPHKBKUHQ-UHFFFAOYSA-N	-1	0	278.358	2.059	40	30		CEEBRM
COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1	ZINC000004468827	169969644	/nfs/dbraw/zinc/96/96/44/169969644.db2.gz	UPZFHUODAYGHDZ-RMKNXTFCSA-N	-1	0	285.093	2.241	40	30	in-man	CEEBRM
CC1=NOC(=O)/C1=C\c1ccc(OCC(=O)[O-])c(Cl)c1	ZINC000409093323	528153633	/nfs/dbraw/zinc/15/36/33/528153633.db2.gz	YVWBNEANGSVAMI-WTKPLQERSA-N	-1	0	295.678	2.120	40	30		CEEBRM
C=CCNc1nn(-c2cc(C)ccc2C)nc1C(=O)[O-]	ZINC000256048272	344647070	/nfs/dbraw/zinc/64/70/70/344647070.db2.gz	RWHCAQDEICKZHB-UHFFFAOYSA-N	-1	0	272.308	2.180	40	30		CEEBRM
Cc1nnc([S-])n(/N=C/C2=CC[C@H]3C[C@@H]2C3(C)C)c1=O	ZINC000008071507	361342184	/nfs/dbraw/zinc/34/21/84/361342184.db2.gz	PKFFXQASRYKWAK-HUMSFLDHSA-N	-1	0	290.392	2.062	40	30		CEEBRM
Cc1cc(=O)oc2ccc(C(=O)/C=C\N(C)C)c([O-])c12	ZINC000017175531	361505955	/nfs/dbraw/zinc/50/59/55/361505955.db2.gz	POYUZKBHXREUSB-SREVYHEPSA-N	-1	0	273.288	2.065	40	30		CEEBRM
CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccccc1	ZINC000104151662	364682992	/nfs/dbraw/zinc/68/29/92/364682992.db2.gz	OABDLSWGEMVREJ-ATWMFIQVSA-N	-1	0	260.289	2.037	40	30		CEEBRM
C=CCc1ccccc1OCc1ncc(C(=O)[O-])cn1	ZINC000217379859	370195533	/nfs/dbraw/zinc/19/55/33/370195533.db2.gz	OYJIHDTWDGPCDM-UHFFFAOYSA-N	-1	0	270.288	2.482	40	30		CEEBRM
C=CCOc1ccc2c(C)c(C(=O)[O-])c(=O)oc2c1	ZINC000072226068	256703510	/nfs/dbraw/zinc/70/35/10/256703510.db2.gz	KOQWFYZIKYUZBO-UHFFFAOYSA-N	-1	0	260.245	2.364	40	30		CEEBRM
O=C([N-]C(=O)c1ccccc1)O[C@@H]1CCC[C@H]1S	ZINC000004706537	170002254	/nfs/dbraw/zinc/00/22/54/170002254.db2.gz	DJHXJAOLUCERPV-GHMZBOCLSA-N	-1	0	265.334	2.404	40	30		CEEBRM
CCc1n[n-]c(=S)n1N=Cc1cccc([N+](=O)[O-])c1	ZINC000005410293	170095495	/nfs/dbraw/zinc/09/54/95/170095495.db2.gz	BMHPNANQPOYSER-KPKJPENVSA-N	-1	0	277.309	2.293	40	30		CEEBRM
CN1CC[C@@]2(C/C(=N\[O-])c3ccccc3O2)CCC1=O	ZINC000072398336	290184077	/nfs/dbraw/zinc/18/40/77/290184077.db2.gz	JUTYQFQGASETJQ-XYGUXCPDSA-N	-1	0	274.320	2.029	40	30		CEEBRM
Cc1cc(=O)[n-]c(N=NC=C2CC[C@@H]3C[C@H]2C3(C)C)n1	ZINC000020926270	301059477	/nfs/dbraw/zinc/05/94/77/301059477.db2.gz	GOHVJEPTQWSJHA-VIWCAORXSA-N	-1	0	272.352	2.468	40	30		CEEBRM
CC(N=Nc1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000016137172	361484687	/nfs/dbraw/zinc/48/46/87/361484687.db2.gz	RSSOPVDZOIRBJX-VZUCSPMQSA-N	-1	0	257.633	2.121	40	30		CEEBRM
Cc1cc(=O)[n-]c(N=NC=CCc2ccccc2)n1	ZINC000017354019	361509914	/nfs/dbraw/zinc/50/99/14/361509914.db2.gz	PDBMAISMFGGOFJ-XHMFAHQGSA-N	-1	0	254.293	2.189	40	30		CEEBRM
CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccccc1	ZINC000104151649	364682589	/nfs/dbraw/zinc/68/25/89/364682589.db2.gz	OABDLSWGEMVREJ-CMUBDUJZSA-N	-1	0	260.289	2.037	40	30		CEEBRM
C=CC[C@H]1C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1	ZINC000085223507	277889294	/nfs/dbraw/zinc/88/92/94/277889294.db2.gz	CYODNDBPPDGALB-UWVGGRQHSA-N	-1	0	255.314	2.273	40	30		CEEBRM
CCCCCCCCS(=O)(=O)NCCCC(=O)[O-]	ZINC000101460614	528133209	/nfs/dbraw/zinc/13/32/09/528133209.db2.gz	BXGLWKDMQVXOEN-UHFFFAOYSA-N	-1	0	279.402	2.131	40	30		CEEBRM
C=C1C[C@@H](C(=O)[O-])[C@@H](NC(=O)OCc2ccccc2)C1	ZINC000199750882	370149660	/nfs/dbraw/zinc/14/96/60/370149660.db2.gz	TYHLUCBZLJPFFD-OLZOCXBDSA-N	-1	0	275.304	2.332	40	30		CEEBRM
C=CCn1nc(-c2ccc(C)c(C)c2)cc(C(=O)[O-])c1=O	ZINC000225963724	370326069	/nfs/dbraw/zinc/32/60/69/370326069.db2.gz	YCYWZCMDTJXRNN-UHFFFAOYSA-N	-1	0	284.315	2.411	40	30		CEEBRM
N#Cc1cc(-c2cccs2)c(=O)[n-]c1SCCCO	ZINC000016430704	170697369	/nfs/dbraw/zinc/69/73/69/170697369.db2.gz	JPFXHWOKHFFRHV-UHFFFAOYSA-N	-1	0	292.385	2.450	40	30		CEEBRM
O=Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1	ZINC000016488192	260099552	/nfs/dbraw/zinc/09/95/52/260099552.db2.gz	GNTHIOVPZKMMBW-SDXDJHTJSA-N	-1	0	292.298	2.056	40	30		CEEBRM
O=S(=O)([O-])c1ccc(NN=Cc2ccccc2O)cc1	ZINC000017323309	361508804	/nfs/dbraw/zinc/50/88/04/361508804.db2.gz	BITDQPYMSXJPRE-ZROIWOOFSA-N	-1	0	292.316	2.085	40	30		CEEBRM
O=C([O-])c1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1	ZINC000409066362	375517991	/nfs/dbraw/zinc/51/79/91/375517991.db2.gz	AJFOIBJBRRGLTI-OVCLIPMQSA-N	-1	0	286.247	2.134	40	30		CEEBRM
O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)ON=C1CCCC1	ZINC000006317310	170190490	/nfs/dbraw/zinc/19/04/90/170190490.db2.gz	KODNOUNILNTVIJ-GHMZBOCLSA-N	-1	0	251.282	2.127	40	30		CEEBRM
CCCCCCCCNC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000002741489	520033033	/nfs/dbraw/zinc/03/30/33/520033033.db2.gz	HREJOFFRDMHQKV-RFGFWPKPSA-N	-1	0	295.379	2.117	40	30		CEEBRM
CCC(=O)C1=C([O-])c2cc(OC)ccc2C[C@@H]1C(=O)OC	ZINC000104250672	364688718	/nfs/dbraw/zinc/68/87/18/364688718.db2.gz	HBYQXTDOBWLDPJ-JOLOJFPGSA-N	-1	0	290.315	2.445	40	30		CEEBRM
CC(=O)/C(=N/[O-])C(=O)Nc1ccc(Cl)cc1Cl	ZINC000104287109	364691008	/nfs/dbraw/zinc/69/10/08/364691008.db2.gz	CENMNUKOJHZTJP-ZROIWOOFSA-N	-1	0	275.091	2.351	40	30		CEEBRM
C=CCSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000004945393	170043606	/nfs/dbraw/zinc/04/36/06/170043606.db2.gz	CQHDWWXSKQOODZ-UHFFFAOYSA-N	-1	0	264.331	2.445	40	30		CEEBRM
CO/N=C1/C[C@H]([N-]C(=O)C(F)(F)F)c2ccsc21	ZINC000008665757	170344810	/nfs/dbraw/zinc/34/48/10/170344810.db2.gz	CUWNZTWJLCDXCB-RVWPSRHISA-N	-1	0	278.255	2.222	40	30		CEEBRM
CC1=C(C)C(=O)c2c(O)cc(Cl)c([O-])c2C1=O	ZINC000104197162	276176387	/nfs/dbraw/zinc/17/63/87/276176387.db2.gz	XASANXNYFLIEEX-UHFFFAOYSA-N	-1	0	252.653	2.467	40	30		CEEBRM
Oc1ccccc1C=NNC(=S)NCc1ccccc1	ZINC000254843605	327250313	/nfs/dbraw/zinc/25/03/13/327250313.db2.gz	CYPUVZPNMVFDRN-UHFFFAOYSA-N	-1	0	285.372	2.390	40	30		CEEBRM
O=C(/C=C\c1ccc(O)c(O)c1)c1c([O-])cc(O)cc1O	ZINC000013516818	230371185	/nfs/dbraw/zinc/37/11/85/230371185.db2.gz	CRBYNQCDRNZCNX-RQOWECAXSA-N	-1	0	288.255	2.111	40	30	in-vitro	CEEBRM
Cc1cc(C(=O)CC(=O)C(=O)[O-])ccc1Br	ZINC000106679590	186131696	/nfs/dbraw/zinc/13/16/96/186131696.db2.gz	YCVKWUMZJWSEPY-YHYXMXQVSA-N	-1	0	285.093	2.467	40	30		CEEBRM
CC1(C)O[C@@H](C=O)[C@H]2CC(=O)c3c(O)cccc3[C@]2(C)O1	ZINC000005028864	361330291	/nfs/dbraw/zinc/33/02/91/361330291.db2.gz	YPAQTBZRNDBYEC-HICWGWBUSA-N	-1	0	290.315	2.160	40	30		CEEBRM
CC(=O)C1=C([O-])[C@H](CSCc2ccccc2)N(C)C1=O	ZINC000102818367	364610978	/nfs/dbraw/zinc/61/09/78/364610978.db2.gz	BWJJZWMLNPLEJQ-LBPRGKRZSA-N	-1	0	291.372	2.162	40	30		CEEBRM
Oc1ccccc1/C=N\[C@@H](O)C(Cl)(Cl)Cl	ZINC000104152519	364681920	/nfs/dbraw/zinc/68/19/20/364681920.db2.gz	BFHOQMGOUMUNLF-ZGJMHTSCSA-N	-1	0	268.527	2.500	40	30		CEEBRM
COc1ccc(Cl)cc1/C=C\C=N/OCC(=O)[O-]	ZINC000005030990	170058081	/nfs/dbraw/zinc/05/80/81/170058081.db2.gz	NFEYJOIVLJEYDK-LXCRODQGSA-N	-1	0	269.684	2.449	40	30		CEEBRM
CCc1n[n-]c(=S)n1N=Cc1ccc2c(c1)OCO2	ZINC000006497112	170206919	/nfs/dbraw/zinc/20/69/19/170206919.db2.gz	ISXXWOJACIZOJW-AWNIVKPZSA-N	-1	0	276.321	2.114	40	30		CEEBRM
O=C([O-])c1ccccc1NC(=O)C=NNc1ccccc1	ZINC000012368739	170480261	/nfs/dbraw/zinc/48/02/61/170480261.db2.gz	JJYMOGJBZMCAQK-YBEGLDIGSA-N	-1	0	283.287	2.421	40	30		CEEBRM
CCCCCCCC(=O)[C@@H](C)NC(=O)CCC(=O)[O-]	ZINC000067911846	519965311	/nfs/dbraw/zinc/96/53/11/519965311.db2.gz	DGBNCMKQNOJCFB-LLVKDONJSA-N	-1	0	271.357	2.286	40	30	biogenic,in-vitro	CEEBRM
CC1=C(C)C(=O)C(C(C)(C)CC(=O)[O-])=C(C)C1=O	ZINC000082095463	344070096	/nfs/dbraw/zinc/07/00/96/344070096.db2.gz	FBAAISUPDBJYDO-UHFFFAOYSA-N	-1	0	250.294	2.292	40	30		CEEBRM
O=C([O-])c1ccc(C#CC2(O)CCCCC2)s1	ZINC000004312746	361310206	/nfs/dbraw/zinc/31/02/06/361310206.db2.gz	XKATZEZOSUITPY-UHFFFAOYSA-N	-1	0	250.319	2.493	40	30		CEEBRM
C=CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N/c1ccccc1	ZINC000100837497	364551655	/nfs/dbraw/zinc/55/16/55/364551655.db2.gz	DSEZKLHVDKKUHB-BFWGRDPESA-N	-1	0	290.344	2.279	40	30		CEEBRM
CC(=NNc1nnc(C)c(=O)[n-]1)c1cc2ccccc2o1	ZINC000008044938	170315956	/nfs/dbraw/zinc/31/59/56/170315956.db2.gz	RJRKLZIJJFURSM-LZYBPNLTSA-N	-1	0	283.291	2.056	40	30		CEEBRM
COc1c(Br)cc(C(=O)[O-])cc1C#N	ZINC000026508513	294883043	/nfs/dbraw/zinc/88/30/43/294883043.db2.gz	CWPQSCVDMMVJFA-UHFFFAOYSA-N	-1	0	256.055	2.028	40	30		CEEBRM
O=C([O-])CO/N=C/c1cccn1-c1ccc(F)cc1	ZINC000226032941	130819410	/nfs/dbraw/zinc/81/94/10/130819410.db2.gz	OEMKIZHNTJUITF-OVCLIPMQSA-N	-1	0	262.240	2.052	40	30		CEEBRM
CC(=O)Oc1c(C)cc(Br)cc1/C=N/[O-]	ZINC000216770428	394453240	/nfs/dbraw/zinc/45/32/40/394453240.db2.gz	LECFOIPATJLDSN-LFYBBSHMSA-N	-1	0	272.098	2.491	40	30		CEEBRM
CC(C)COC[C@H]1C[C@@]2(C[C@H](C)C(=O)CC2=O)C(=O)O1	ZINC000003984152	394454374	/nfs/dbraw/zinc/45/43/74/394454374.db2.gz	UAMDZKRTLUMYQV-FIXISWKDSA-N	-1	0	282.336	2.012	40	30		CEEBRM
CCSc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000004945391	170043684	/nfs/dbraw/zinc/04/36/84/170043684.db2.gz	MLPDAAJRPFFIIX-UHFFFAOYSA-N	-1	0	252.320	2.279	40	30		CEEBRM
COc1cc(/C=N/c2cc(C)on2)c([O-])c([N+](=O)[O-])c1	ZINC000036413050	361846924	/nfs/dbraw/zinc/84/69/24/361846924.db2.gz	UPWNYPPWETUWDT-AWNIVKPZSA-N	-1	0	277.236	2.356	40	30		CEEBRM
C=CCNc1nn(-c2ccccc2CC)nc1C(=O)[O-]	ZINC000256049181	344646957	/nfs/dbraw/zinc/64/69/57/344646957.db2.gz	YQPUFJHZKHIJAY-UHFFFAOYSA-N	-1	0	272.308	2.126	40	30		CEEBRM
C=CCc1cc(/C=C/[N+](=O)[O-])cc(OC)c1OCC(=O)[O-]	ZINC000059249666	362646630	/nfs/dbraw/zinc/64/66/30/362646630.db2.gz	WREODPLJHKWQJP-AATRIKPKSA-N	-1	0	293.275	2.135	40	30		CEEBRM
CCOc1ccc(OCC)c(C(=O)C=C(O)C(=O)[O-])c1	ZINC000106679687	186131672	/nfs/dbraw/zinc/13/16/72/186131672.db2.gz	CCVFPVZMOLNJRA-WQLSENKSSA-N	-1	0	280.276	2.193	40	30		CEEBRM
O=C([O-])[C@@H](/N=C\c1ccccc1)[C@H](O)c1ccccc1	ZINC000104327789	364693385	/nfs/dbraw/zinc/69/33/85/364693385.db2.gz	XSLGZWLJBJNJJZ-LVRDFQQOSA-N	-1	0	269.300	2.292	40	30		CEEBRM
N#Cc1nc(Cl)c(Br)cc1C(=O)[O-]	ZINC000225732779	303214880	/nfs/dbraw/zinc/21/48/80/303214880.db2.gz	ATGSYOGYMKWXAL-UHFFFAOYSA-N	-1	0	261.462	2.067	40	30		CEEBRM
N#C[C@H](Cc1cc(Br)ccc1F)C(=O)[O-]	ZINC000585656304	345010314	/nfs/dbraw/zinc/01/03/14/345010314.db2.gz	AZKRPXBEQTYGPS-ZETCQYMHSA-N	-1	0	272.073	2.355	40	30		CEEBRM
CC(CCC(=O)[O-])N=Nc1ccccc1[N+](=O)[O-]	ZINC000016136666	361484622	/nfs/dbraw/zinc/48/46/22/361484622.db2.gz	CVPZUTAMAKDLDO-WQLSENKSSA-N	-1	0	251.242	2.247	40	30		CEEBRM
O=C(/C=C\c1ccc(O)cc1)c1c([O-])cc(O)cc1O	ZINC000031456876	361713123	/nfs/dbraw/zinc/71/31/23/361713123.db2.gz	YQHMWTPYORBCMF-UTCJRWHESA-N	-1	0	272.256	2.405	40	30		CEEBRM
O=C([O-])c1cnn(CC(F)(F)C(F)(F)C(F)(F)F)c1	ZINC000095094015	364338585	/nfs/dbraw/zinc/33/85/85/364338585.db2.gz	SGQBYGXMIIUTRA-UHFFFAOYSA-N	-1	0	294.126	2.414	40	30		CEEBRM
O=S(=O)(c1ccccc1)c1ccccc1/C=N\[O-]	ZINC000100537412	364547758	/nfs/dbraw/zinc/54/77/58/364547758.db2.gz	JNCUWKUUGNHOQU-UVTDQMKNSA-N	-1	0	261.302	2.328	40	30		CEEBRM
CCCOc1ccc(/C(=N/[O-])C(C)(C)NO)cc1	ZINC000007813431	170304034	/nfs/dbraw/zinc/30/40/34/170304034.db2.gz	HCUKNOOEBPQJIT-OWBHPGMISA-N	-1	0	252.314	2.411	40	30		CEEBRM
C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1	ZINC000005167277	277762495	/nfs/dbraw/zinc/76/24/95/277762495.db2.gz	QHMVDJGMBDTIEY-DHMWGJHJSA-N	-1	0	266.337	2.164	40	30	biogenic,in-vitro	CEEBRM
N#Cc1c([O-])sc(=O)c(C#N)c1-c1cccs1	ZINC000005945384	303178190	/nfs/dbraw/zinc/17/81/90/303178190.db2.gz	CQYQSUZSTXWFML-UHFFFAOYSA-N	-1	0	260.299	2.286	40	30		CEEBRM
[O-]c1c(Cl)cc(/C=N\n2cnnc2)cc1Cl	ZINC000035189324	361819720	/nfs/dbraw/zinc/81/97/20/361819720.db2.gz	JBWLOGQUGFCCAH-BNNQUZSASA-N	-1	0	257.080	2.173	40	30		CEEBRM
Cc1nnc([S-])n(/N=C/C2=CC[C@@H]3C[C@H]2C3(C)C)c1=O	ZINC000008071510	361341373	/nfs/dbraw/zinc/34/13/73/361341373.db2.gz	PKFFXQASRYKWAK-UOZUHTBQSA-N	-1	0	290.392	2.062	40	30		CEEBRM
Cc1[n-]n(-c2nc3ccccc3o2)c(=O)c1CCC#N	ZINC000014607914	361458660	/nfs/dbraw/zinc/45/86/60/361458660.db2.gz	NGWZPTRVVFLUKK-UHFFFAOYSA-N	-1	0	268.276	2.484	40	30		CEEBRM
COc1cc(C=NO)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384449	375521844	/nfs/dbraw/zinc/52/18/44/375521844.db2.gz	CCGJMVXKYTVNFB-UHFFFAOYSA-N	-1	0	291.259	2.374	40	30		CEEBRM
C=C(C)C(=O)OC[C@H](C)OC(=O)c1ccccc1C(=O)[O-]	ZINC000006020838	394459588	/nfs/dbraw/zinc/45/95/88/394459588.db2.gz	HQYSAIKKBLWFBW-JTQLQIEISA-N	-1	0	292.287	2.049	40	30		CEEBRM
CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])c1ccc(C#N)cc1	ZINC000008699159	170346161	/nfs/dbraw/zinc/34/61/61/170346161.db2.gz	LHQRGJCTILOATO-LLVKDONJSA-N	-1	0	276.292	2.209	40	30		CEEBRM
C=CCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000071275626	343800799	/nfs/dbraw/zinc/80/07/99/343800799.db2.gz	MKXMRDWNZNDNDE-LBPRGKRZSA-N	-1	0	263.293	2.332	40	30		CEEBRM
Oc1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F	ZINC000000453423	361176088	/nfs/dbraw/zinc/17/60/88/361176088.db2.gz	IEWOTCLDQOULNQ-RZNTYIFUSA-N	-1	0	288.254	2.173	40	30		CEEBRM
CC(=O)[N-]S(=O)(=O)c1ccc2sc(C)nc2c1	ZINC000001711796	361218329	/nfs/dbraw/zinc/21/83/29/361218329.db2.gz	RAPPRYUIQZDLTP-UHFFFAOYSA-N	-1	0	270.335	2.270	40	30		CEEBRM
O=[N+]([O-])c1cc(C=Nc2nc[nH]n2)c([O-])c2ccccc21	ZINC000008381939	361342015	/nfs/dbraw/zinc/34/20/15/361342015.db2.gz	MMIJDAIXUDFAQJ-MKMNVTDBSA-N	-1	0	283.247	2.322	40	30		CEEBRM
O=C([O-])[C@H](/N=C/c1ccccc1)[C@H](O)c1ccccc1	ZINC000017148385	361505831	/nfs/dbraw/zinc/50/58/31/361505831.db2.gz	XSLGZWLJBJNJJZ-DSWHRGLISA-N	-1	0	269.300	2.292	40	30		CEEBRM
O=C([O-])c1ccccc1CN=Nc1ccc([N+](=O)[O-])cn1	ZINC000031342705	361710297	/nfs/dbraw/zinc/71/02/97/361710297.db2.gz	QODVDQMYTMDSTA-CHHVJCJISA-N	-1	0	286.247	2.134	40	30		CEEBRM
CCCCCCCCCCS(=O)(=O)N(C)CC(=O)[O-]	ZINC000100922020	364552597	/nfs/dbraw/zinc/55/25/97/364552597.db2.gz	KYZKUDFZPPWZGT-UHFFFAOYSA-N	-1	0	293.429	2.473	40	30		CEEBRM
Cc1c(C#N)c(=O)n(C)c([O-])c1NN=C1C=CC(=O)C=C1	ZINC000005749021	170136746	/nfs/dbraw/zinc/13/67/46/170136746.db2.gz	LHYYGSFTNRQDIL-WUKNDPDISA-N	-1	0	284.275	2.392	40	30		CEEBRM
Cc1ccnc(N=Cc2c([O-])c3ccccc3oc2=O)c1	ZINC000100469791	302268730	/nfs/dbraw/zinc/26/87/30/302268730.db2.gz	HFGWLQWVUQVYBL-FMIVXFBMSA-N	-1	0	280.283	2.488	40	30		CEEBRM
N#C[C@@H](Cc1ccccc1Br)C(=O)[O-]	ZINC000016697049	361495341	/nfs/dbraw/zinc/49/53/41/361495341.db2.gz	CKAZGIHCMGWMMF-MRVPVSSYSA-N	-1	0	254.083	2.216	40	30		CEEBRM
CC(=O)C(=C(C)[O-])C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000100988213	394706369	/nfs/dbraw/zinc/70/63/69/394706369.db2.gz	UKTZZMSJPSKCHM-IZZDOVSWSA-N	-1	0	294.219	2.107	40	30		CEEBRM
CC(=O)[C@@H](C)Sc1sc2c([nH]c(=O)cc2[O-])c1C#N	ZINC000004945417	170043430	/nfs/dbraw/zinc/04/34/30/170043430.db2.gz	PFZMROKZLLEIFV-ZCFIWIBFSA-N	-1	0	294.357	2.236	40	30		CEEBRM
CC(/C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)[O-]	ZINC000009214233	170367018	/nfs/dbraw/zinc/36/70/18/170367018.db2.gz	JLIDBLDQVAYHNE-YTVOZKKHSA-N	-1	0	264.321	2.250	40	30	in-vitro	CEEBRM
CC(=CC=C1C(=O)c2ccccc2C(=O)C1O)C(=O)[O-]	ZINC000017427128	277728039	/nfs/dbraw/zinc/72/80/39/277728039.db2.gz	ITNJARCOGNQSPR-VURMDHGXSA-N	-1	0	272.256	2.299	40	30		CEEBRM
C#CCCC[C@H]1C[C@@H]1OC(=O)N[C@@H](C(=O)[O-])C(C)(C)C	ZINC000584578935	344959519	/nfs/dbraw/zinc/95/95/19/344959519.db2.gz	ZLNLGHIMCOKISX-SRVKXCTJSA-N	-1	0	281.352	2.404	40	30		CEEBRM
CCC1=C(C)C(=O)[C@@H](C)C[C@@]12C(=O)CC[C@H]2C(=O)[O-]	ZINC000077257442	282535481	/nfs/dbraw/zinc/53/54/81/282535481.db2.gz	LFDLVXYMKUPPOT-PEGZWESCSA-N	-1	0	264.321	2.372	40	30	biogenic,in-vitro	CEEBRM
N#C[C@H](Cc1ccccc1Br)C(=O)[O-]	ZINC000016697047	361495280	/nfs/dbraw/zinc/49/52/80/361495280.db2.gz	CKAZGIHCMGWMMF-QMMMGPOBSA-N	-1	0	254.083	2.216	40	30		CEEBRM
CCCCCCCCN(CCO)C(=O)CCCC(=O)[O-]	ZINC000100924215	364552888	/nfs/dbraw/zinc/55/28/88/364552888.db2.gz	UOJNEDCZWXNWNG-UHFFFAOYSA-N	-1	0	287.400	2.423	40	30		CEEBRM
CCCCC1=C([O-])C(=NN=C(N)N)c2ccccc2C1=O	ZINC000104230789	364687459	/nfs/dbraw/zinc/68/74/59/364687459.db2.gz	VEHFVWUDURPLTH-LDADJPATSA-N	-1	0	286.335	2.072	40	30		CEEBRM
Nc1ccccc1N=Cc1c([O-])c2ccccc2oc1=O	ZINC000104268321	364690294	/nfs/dbraw/zinc/69/02/94/364690294.db2.gz	UYVKOAYPFTVSIG-LUAWRHEFSA-N	-1	0	280.283	2.367	40	30		CEEBRM
Cc1nn(C)c(C)c1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000408974650	375519019	/nfs/dbraw/zinc/51/90/19/375519019.db2.gz	GAQVPZNPXUSXJK-VGOFMYFVSA-N	-1	0	274.280	2.401	40	30		CEEBRM
O=C([O-])c1ccn(CC(F)(F)C(F)(F)C(F)(F)F)n1	ZINC000095094018	184942121	/nfs/dbraw/zinc/94/21/21/184942121.db2.gz	ZEYCHWYZKFKHFJ-UHFFFAOYSA-N	-1	0	294.126	2.414	40	30		CEEBRM
C#CCOc1sc(C(=O)OC)c([O-])c1Br	ZINC000096511005	394694147	/nfs/dbraw/zinc/69/41/47/394694147.db2.gz	WOYMPANRUVVSJR-UHFFFAOYSA-N	-1	0	291.122	2.015	40	30		CEEBRM
C=CCc1cc(/C=N/O)cc(OCC)c1OCC(=O)[O-]	ZINC000409074126	527229713	/nfs/dbraw/zinc/22/97/13/527229713.db2.gz	KHUIWIGCDWVVIW-OVCLIPMQSA-N	-1	0	279.292	2.085	40	30		CEEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2nc(F)cc(F)n2)c1	ZINC000005568285	361333453	/nfs/dbraw/zinc/33/34/53/361333453.db2.gz	ZRHMJUBFLZAUDV-LHHJGKSTSA-N	-1	0	280.190	2.119	40	30		CEEBRM
N#Cc1cc(-c2cccs2)c(=O)[n-]c1SCO	ZINC000016430709	361488930	/nfs/dbraw/zinc/48/89/30/361488930.db2.gz	ITHRVLYLMMTHJH-UHFFFAOYSA-N	-1	0	264.331	2.017	40	30		CEEBRM
N#C[C@@H](Cc1ccc(Br)cc1)C(=O)[O-]	ZINC000016697041	361495272	/nfs/dbraw/zinc/49/52/72/361495272.db2.gz	UQMOOHVOTODDDE-MRVPVSSYSA-N	-1	0	254.083	2.216	40	30		CEEBRM
COc1cc(O)c(/C=N/N=C\c2ccco2)c(OC)c1	ZINC000016919162	361498375	/nfs/dbraw/zinc/49/83/75/361498375.db2.gz	LSDZUDPKGNMYJX-IZKYPSLPSA-N	-1	0	274.276	2.455	40	30		CEEBRM
CCOC([O-])=NS(=O)(=O)c1ccc(Cl)s1	ZINC000095093021	364339300	/nfs/dbraw/zinc/33/93/00/364339300.db2.gz	XALLJMFDLUYTTF-UHFFFAOYSA-N	-1	0	269.731	2.041	40	30		CEEBRM
O=Cc1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100931195	364553323	/nfs/dbraw/zinc/55/33/23/364553323.db2.gz	ZUDGSMZAMKOJHL-ZDUSSCGKSA-N	-1	0	265.268	2.363	40	30		CEEBRM
C=CCn1nc(-c2ccccc2Cl)cc(C(=O)[O-])c1=O	ZINC000225962795	370326174	/nfs/dbraw/zinc/32/61/74/370326174.db2.gz	KQAUABCVDYCDFM-UHFFFAOYSA-N	-1	0	290.706	2.448	40	30		CEEBRM
COc1ccc(/C=C\C(=O)CCC(=O)[O-])cc1OC	ZINC000004896741	170037333	/nfs/dbraw/zinc/03/73/33/170037333.db2.gz	LWVLDMUWGLSASG-HYXAFXHYSA-N	-1	0	264.277	2.151	40	30		CEEBRM
Cc1ccc(/C(CSC(=S)N(C)C)=N/[O-])c(O)c1	ZINC000005542511	170111113	/nfs/dbraw/zinc/11/11/13/170111113.db2.gz	DSAKOLNKMVSEBR-JLHYYAGUSA-N	-1	0	284.406	2.459	40	30		CEEBRM
C/C(=N\O)c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000104234065	277731865	/nfs/dbraw/zinc/73/18/65/277731865.db2.gz	JLIWVSURWSYXSX-ONNFQVAWSA-N	-1	0	275.058	2.261	40	30		CEEBRM
CC(C)Oc1ccccc1C(=O)C=C(O)C(=O)[O-]	ZINC000106679613	186131896	/nfs/dbraw/zinc/13/18/96/186131896.db2.gz	HHWICTPHOJRCDS-XFFZJAGNSA-N	-1	0	250.250	2.183	40	30		CEEBRM
CN(C)/C=C/C(=O)c1cc(Br)ccc1[O-]	ZINC000026461583	361641965	/nfs/dbraw/zinc/64/19/65/361641965.db2.gz	OTGNSEPCAXMNCM-AATRIKPKSA-N	-1	0	270.126	2.413	40	30		CEEBRM
O=C([O-])C(O)=CC(=O)c1ccc(Br)cc1	ZINC000100134422	364539973	/nfs/dbraw/zinc/53/99/73/364539973.db2.gz	MSIWJEWWOVPDSE-WEVVVXLNSA-N	-1	0	271.066	2.158	40	30	in-vitro	CEEBRM
C/C(Cl)=C\CN1C(=O)/C(=N\[O-])c2ccccc21	ZINC000100548007	364547351	/nfs/dbraw/zinc/54/73/51/364547351.db2.gz	YEXYAWYTGLWWJG-SQKGQWCESA-N	-1	0	250.685	2.354	40	30		CEEBRM
C=C1C[C@@H](NC(=O)OCc2ccccc2)[C@@H](C(=O)[O-])C1	ZINC000199750837	370149599	/nfs/dbraw/zinc/14/95/99/370149599.db2.gz	TYHLUCBZLJPFFD-QWHCGFSZSA-N	-1	0	275.304	2.332	40	30		CEEBRM
CC(C)COC[C@H]1C[C@@]2(C[C@@H](C)C(=O)CC2=O)C(=O)O1	ZINC000000526167	394450693	/nfs/dbraw/zinc/45/06/93/394450693.db2.gz	UAMDZKRTLUMYQV-UEKVPHQBSA-N	-1	0	282.336	2.012	40	30		CEEBRM
N#Cc1cc([N+](=O)[O-])ccc1SCCC(=O)[O-]	ZINC000016385686	394466199	/nfs/dbraw/zinc/46/61/99/394466199.db2.gz	LWWNTGYXYHQDJD-UHFFFAOYSA-N	-1	0	252.251	2.033	40	30		CEEBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)ON=C1CCCCC1	ZINC000006317317	230369720	/nfs/dbraw/zinc/36/97/20/230369720.db2.gz	PNBKPFSEHWMYCD-LFSVMHDDSA-N	-1	0	277.320	2.373	40	30		CEEBRM
COc1ccc(Br)cc1C[C@@H](C#N)C(=O)[O-]	ZINC000585656321	345010365	/nfs/dbraw/zinc/01/03/65/345010365.db2.gz	PVMPWJDGEBWZDD-QMMMGPOBSA-N	-1	0	284.109	2.225	40	30		CEEBRM
COc1ccc(Br)cc1C[C@H](C#N)C(=O)[O-]	ZINC000585656319	345010441	/nfs/dbraw/zinc/01/04/41/345010441.db2.gz	PVMPWJDGEBWZDD-MRVPVSSYSA-N	-1	0	284.109	2.225	40	30		CEEBRM
CC(CCC(=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1	ZINC000004430031	361316638	/nfs/dbraw/zinc/31/66/38/361316638.db2.gz	URXGWHZLEDEINF-WQLSENKSSA-N	-1	0	251.242	2.247	40	30		CEEBRM
CC(=CCC1=C([O-])c2ccccc2C(=O)C1=O)CO	ZINC000016970309	361500779	/nfs/dbraw/zinc/50/07/79/361500779.db2.gz	MEPSBMMZQBMKHM-RMKNXTFCSA-N	-1	0	258.273	2.206	40	30		CEEBRM
O=S(=O)(Oc1cccc(/C=N\[O-])c1)c1ccccc1	ZINC000409063413	375518995	/nfs/dbraw/zinc/51/89/95/375518995.db2.gz	BIJUPRCWYOVHQZ-UVTDQMKNSA-N	-1	0	277.301	2.262	40	30		CEEBRM
C#CC(CC)(CC)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000013320908	394463754	/nfs/dbraw/zinc/46/37/54/394463754.db2.gz	YBUUGWVKKIRGCR-XQHKEYJVSA-N	-1	0	277.364	2.042	40	30		CEEBRM
Cc1cc(C)nc(N=NCc2ccc(C(=O)[O-])cc2)n1	ZINC000006672182	170224847	/nfs/dbraw/zinc/22/48/47/170224847.db2.gz	NNKKDRCXMQGNCR-OVCLIPMQSA-N	-1	0	270.292	2.238	40	30		CEEBRM
CCCCCCCCNC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000097941784	528129499	/nfs/dbraw/zinc/12/94/99/528129499.db2.gz	HREJOFFRDMHQKV-RQJABVFESA-N	-1	0	295.379	2.117	40	30		CEEBRM
N#C[C@H](Cc1ccc(Br)cc1F)C(=O)[O-]	ZINC000585656300	345010472	/nfs/dbraw/zinc/01/04/72/345010472.db2.gz	AFJAMCOSCXBXPY-ZETCQYMHSA-N	-1	0	272.073	2.355	40	30		CEEBRM
COc1ccc(Cl)cc1/C=C\C=N\OCC(=O)[O-]	ZINC000016920278	361499206	/nfs/dbraw/zinc/49/92/06/361499206.db2.gz	NFEYJOIVLJEYDK-ROCRGOPSSA-N	-1	0	269.684	2.449	40	30		CEEBRM
CCCCCCCCCCS(=O)(=O)c1nnc(N)[n-]1	ZINC000103764346	364668322	/nfs/dbraw/zinc/66/83/22/364668322.db2.gz	QDSNHALURCFKJQ-UHFFFAOYSA-N	-1	0	288.417	2.301	40	30		CEEBRM
CC(C)(C)OC(=O)N[C@H](C(=O)[O-])c1ccc(C#N)cc1	ZINC000008699158	170346282	/nfs/dbraw/zinc/34/62/82/170346282.db2.gz	LHQRGJCTILOATO-NSHDSACASA-N	-1	0	276.292	2.209	40	30		CEEBRM
O=C([O-])C(O)=CC(=O)c1ccc(Br)cc1	ZINC000100134424	185706023	/nfs/dbraw/zinc/70/60/23/185706023.db2.gz	MSIWJEWWOVPDSE-UITAMQMPSA-N	-1	0	271.066	2.158	40	30	in-vitro	CEEBRM
C=CCOc1ccc(Br)nc1C(=O)[O-]	ZINC000218312856	370207970	/nfs/dbraw/zinc/20/79/70/370207970.db2.gz	UCQLXNKAYLQOBX-UHFFFAOYSA-N	-1	0	258.071	2.107	40	30		CEEBRM
CCc1n[n-]c(=S)n1N=Cc1cccc(OC)c1O	ZINC000005410310	170095603	/nfs/dbraw/zinc/09/56/03/170095603.db2.gz	MQWWQDUKRWEMHE-NTUHNPAUSA-N	-1	0	278.337	2.099	40	30		CEEBRM
O=Cc1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000038167387	304724052	/nfs/dbraw/zinc/72/40/52/304724052.db2.gz	ZUDGSMZAMKOJHL-CYBMUJFWSA-N	-1	0	265.268	2.363	40	30		CEEBRM
N#C[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)[O-]	ZINC000016697660	361496577	/nfs/dbraw/zinc/49/65/77/361496577.db2.gz	AQILKNVEMUTNJA-MRVPVSSYSA-N	-1	0	259.183	2.352	40	30		CEEBRM
CCOc1cc(/C=N/O)cc(Cl)c1OCC(=O)[O-]	ZINC000013747307	394465121	/nfs/dbraw/zinc/46/51/21/394465121.db2.gz	MWBSKWUGAJAIMB-WLRTZDKTSA-N	-1	0	273.672	2.010	40	30		CEEBRM
CCOC(=O)C(=C(C)[O-])C(=O)c1ccccc1OC(C)=O	ZINC000299888635	263255134	/nfs/dbraw/zinc/25/51/34/263255134.db2.gz	RCMSOYPTUZZMJR-LCYFTJDESA-N	-1	0	292.287	2.190	40	30		CEEBRM
C=CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N/c1ccccc1	ZINC000100837496	517330966	/nfs/dbraw/zinc/33/09/66/517330966.db2.gz	DSEZKLHVDKKUHB-AKCBPTIMSA-N	-1	0	290.344	2.279	40	30		CEEBRM
CCOc1ccc(C(=O)CC(=O)C(=O)[O-])c(OCC)c1	ZINC000106679490	186131718	/nfs/dbraw/zinc/13/17/18/186131718.db2.gz	DMZDWNXJSQLPGJ-WQLSENKSSA-N	-1	0	280.276	2.193	40	30		CEEBRM
N#Cc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1	ZINC000000156763	361137587	/nfs/dbraw/zinc/13/75/87/361137587.db2.gz	RDGGCSLPSWGFBJ-UHFFFAOYSA-N	-1	0	267.240	2.476	40	30		CEEBRM
CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N\c1ccccc1	ZINC000015442050	361473474	/nfs/dbraw/zinc/47/34/74/361473474.db2.gz	AJXQDJRRPGVYOT-DZOVYVGFSA-N	-1	0	278.333	2.113	40	30		CEEBRM
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)ON=C1CCCC1	ZINC000006317381	304107255	/nfs/dbraw/zinc/10/72/55/304107255.db2.gz	COAKNKHPYAKCRX-MNOVXSKESA-N	-1	0	253.298	2.351	40	30		CEEBRM
CCOC(=O)/C(Cc1ccnc2ccccc12)=N/[O-]	ZINC000102875177	364614419	/nfs/dbraw/zinc/61/44/19/364614419.db2.gz	YCXMFQRMXBZLJQ-DTQAZKPQSA-N	-1	0	258.277	2.171	40	30		CEEBRM
O=C([O-])C(C(=O)C(F)(F)F)=C1SCCCS1	ZINC000062716046	394570291	/nfs/dbraw/zinc/57/02/91/394570291.db2.gz	KFTRNPUKAPRSPB-UHFFFAOYSA-N	-1	0	272.269	2.284	40	30		CEEBRM
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)ON=C1CCCC1	ZINC000006317391	170190702	/nfs/dbraw/zinc/19/07/02/170190702.db2.gz	COAKNKHPYAKCRX-GHMZBOCLSA-N	-1	0	253.298	2.351	40	30		CEEBRM
Cc1cc(=O)[n-]c(N=NC=C2CC[C@H]3C[C@@H]2C3(C)C)n1	ZINC000020926264	301059491	/nfs/dbraw/zinc/05/94/91/301059491.db2.gz	GOHVJEPTQWSJHA-HELSFGJNSA-N	-1	0	272.352	2.468	40	30		CEEBRM