smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc([O-])c(/C=N\c2ccc(Cl)cc2Cl)c1	ZINC000083328016	185222212	/nfs/dbraw/zinc/22/22/12/185222212.db2.gz	KXCWXFMRPXZNMY-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)C2=CC1=O	ZINC000072320547	191120859	/nfs/dbraw/zinc/12/08/59/191120859.db2.gz	VNOMXNULTAUIDL-LRLHPVAZSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
CC(C)O/N=C\c1cc([N-]C(=S)OC(C)C)ccc1Cl	ZINC000005811951	181285465	/nfs/dbraw/zinc/28/54/65/181285465.db2.gz	PAALNFGWMCOSOL-PXNMLYILSA-N	-1	0	314.838	4.221	40	30		DIEBRM
O=C(/C=C\c1cc(Cl)cc(Cl)c1[O-])c1cccc(O)c1	ZINC000005808901	181285572	/nfs/dbraw/zinc/28/55/72/181285572.db2.gz	NPRDILNAKUALDB-PLNGDYQASA-N	-1	0	309.148	4.301	40	30		DIEBRM
C=CCOc1c(Br)cc(C(C)(C)C)cc1C(=O)[O-]	ZINC000225283729	201693031	/nfs/dbraw/zinc/69/30/31/201693031.db2.gz	WBHVDDNYYLJRCE-UHFFFAOYSA-N	-1	0	313.191	4.010	40	30		DIEBRM
O=C1c2ccccc2C(=O)C1=Cc1cc(Cl)cc(Cl)c1[O-]	ZINC000016524283	182048582	/nfs/dbraw/zinc/04/85/82/182048582.db2.gz	QARCZBPHZHNACA-UHFFFAOYSA-N	-1	0	319.143	4.162	40	30		DIEBRM
Cc1ccc(Cl)cc1/N=C/c1ccc(O[C@H](C)C(=O)[O-])cc1	ZINC000059303494	256539728	/nfs/dbraw/zinc/53/97/28/256539728.db2.gz	CMWHJHGGYRSZQO-AINDZBIGSA-N	-1	0	317.772	4.251	40	30		DIEBRM
CSc1ccccc1/N=C/c1ccc(O[C@H](C)C(=O)[O-])cc1	ZINC000059250217	256539981	/nfs/dbraw/zinc/53/99/81/256539981.db2.gz	PPJGJHYXGVHZAW-MBNTZHJCSA-N	-1	0	315.394	4.011	40	30		DIEBRM
CCc1ccc(/N=C/c2cccn2-c2ccc(C(=O)[O-])cc2)cc1	ZINC000409236987	257220762	/nfs/dbraw/zinc/22/07/62/257220762.db2.gz	UEDZJMLHCDJTAP-KGENOOAVSA-N	-1	0	318.376	4.489	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc2ccccc2c1O	ZINC000409180929	257221363	/nfs/dbraw/zinc/22/13/63/257221363.db2.gz	VABWDZHADJJJTQ-RGVLZGJSSA-N	-1	0	305.333	4.303	40	30		DIEBRM
Cc1ccc(C(=O)[O-])cc1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000409105389	257222908	/nfs/dbraw/zinc/22/29/08/257222908.db2.gz	IYFMFBCGIWMIHI-IUXPMGMMSA-N	-1	0	318.716	4.005	40	30		DIEBRM
CCOc1ccc(Cl)cc1/C=N/c1cc(C(=O)[O-])ccc1C	ZINC000409103832	257223119	/nfs/dbraw/zinc/22/31/19/257223119.db2.gz	ZFHSKWPUMZTUFD-VXLYETTFSA-N	-1	0	317.772	4.496	40	30		DIEBRM
Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(C(=O)[O-])cc1	ZINC000408960554	257225322	/nfs/dbraw/zinc/22/53/22/257225322.db2.gz	MSBRJPKSEDKWSC-DEDYPNTBSA-N	-1	0	308.381	4.044	40	30		DIEBRM
Cc1ccc(-c2ccc(/C=N/c3cccnc3)o2)cc1C(=O)[O-]	ZINC000408856343	257225859	/nfs/dbraw/zinc/22/58/59/257225859.db2.gz	HJGGQLSPWIHVOV-RGVLZGJSSA-N	-1	0	306.321	4.099	40	30		DIEBRM
Cc1ccc(/N=C\c2ccc(OCC(=O)[O-])c(Cl)c2)c(C)c1	ZINC000408859323	257225983	/nfs/dbraw/zinc/22/59/83/257225983.db2.gz	VTNKVMSKRMOWLS-OCKHKDLRSA-N	-1	0	317.772	4.171	40	30		DIEBRM
CCCCC[C@H]1O[C@H]1/C=C/C(=O)CCCCCCCC(=O)[O-]	ZINC000033820426	520315417	/nfs/dbraw/zinc/31/54/17/520315417.db2.gz	RCMABBHQYMBYKV-KGWAOHPJSA-N	-1	0	310.434	4.275	40	30	endogenous,in-man	DIEBRM
Cc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1	ZINC000001241984	563280252	/nfs/dbraw/zinc/28/02/52/563280252.db2.gz	JPVYOZLLRQKPTQ-WQRHYEAKSA-N	-1	0	308.410	4.107	40	30		DIEBRM
Cc1ccc([C@](C)(c2ccccc2)[C@@](C)(CC=O)CC(=O)[O-])cc1	ZINC000001697520	563291927	/nfs/dbraw/zinc/29/19/27/563291927.db2.gz	FZEBISUMOGVKAS-SFTDATJTSA-N	-1	0	324.420	4.371	40	30		DIEBRM
CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)[O-]	ZINC000031778284	563440410	/nfs/dbraw/zinc/44/04/10/563440410.db2.gz	WYLMMQRVMQAKNJ-PFONDFGASA-N	-1	0	310.434	4.467	40	30		DIEBRM
CC1=C/C(=N\OCC(=O)[O-])C[C@H](c2ccc(C(C)C)cc2)C1	ZINC000031870741	563441534	/nfs/dbraw/zinc/44/15/34/563441534.db2.gz	YGNVPFIQWFVWQL-GWOGKKTRSA-N	-1	0	301.386	4.091	40	30		DIEBRM
Cc1ccc(Cl)cc1/N=C/c1ccc(O[C@@H](C)C(=O)[O-])cc1	ZINC000059303491	563771648	/nfs/dbraw/zinc/77/16/48/563771648.db2.gz	CMWHJHGGYRSZQO-NJDFMEINSA-N	-1	0	317.772	4.251	40	30		DIEBRM
C[C@@H](Oc1ccc(/C=N/c2cccc3ccccc32)cc1)C(=O)[O-]	ZINC000059679736	563772523	/nfs/dbraw/zinc/77/25/23/563772523.db2.gz	UXGMPIKAPDHPKQ-CNRHGSOZSA-N	-1	0	319.360	4.442	40	30		DIEBRM
Cc1ccsc1C=Nn1c(=S)[n-]nc1-c1ccc(C)cc1	ZINC000254342973	563785254	/nfs/dbraw/zinc/78/52/54/563785254.db2.gz	RWNDBLPDJBCYPU-UHFFFAOYSA-N	-1	0	314.439	4.168	40	30		DIEBRM
CC(C)COc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000003084898	563941964	/nfs/dbraw/zinc/94/19/64/563941964.db2.gz	UGQQOLKMSKHSKB-VCHYOVAHSA-N	-1	0	314.341	4.086	40	30		DIEBRM
CCCCCCCC[C@@H]1O[C@H]1[C@@H](O)CCCCCCC(=O)[O-]	ZINC000143161000	256587228	/nfs/dbraw/zinc/58/72/28/256587228.db2.gz	GQEOLYBERRZZCE-BQFCYCMXSA-N	-1	0	314.466	4.291	40	30	biogenic,in-vitro	DIEBRM
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C(=O)[O-])[C@H]2CC1	ZINC000252515886	256612360	/nfs/dbraw/zinc/61/23/60/256612360.db2.gz	OIJYUWXHFCYHAW-SOHDHNSJSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
COc1ccc(/C=N/c2cc(Cl)ccc2C)cc1C(=O)[O-]	ZINC000409209167	257220761	/nfs/dbraw/zinc/22/07/61/257220761.db2.gz	GDDFMEXZIQPNHD-GIJQJNRQSA-N	-1	0	303.745	4.106	40	30		DIEBRM
Cc1ccc(C(=O)[O-])cc1/N=C\c1cc([N+](=O)[O-])ccc1Cl	ZINC000409105552	257222724	/nfs/dbraw/zinc/22/27/24/257222724.db2.gz	LAJJBQPAEYJOJY-IUXPMGMMSA-N	-1	0	318.716	4.005	40	30		DIEBRM
O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)cc1	ZINC000409060437	257223392	/nfs/dbraw/zinc/22/33/92/257223392.db2.gz	ZYMHYHFRVGRVDF-FRKPEAEDSA-N	-1	0	311.124	4.358	40	30		DIEBRM
O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)cc2Cl)c1[O-]	ZINC000409074811	257223574	/nfs/dbraw/zinc/22/35/74/257223574.db2.gz	RXBYNVSRRCMWTH-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\c2ccccc2O)o1	ZINC000408962226	257225170	/nfs/dbraw/zinc/22/51/70/257225170.db2.gz	RBZJXIXYJXGBQR-JAIQZWGSSA-N	-1	0	321.332	4.409	40	30		DIEBRM
O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2Cl)ccc1[O-]	ZINC000408904835	257225828	/nfs/dbraw/zinc/22/58/28/257225828.db2.gz	PGEKUTXBBGYIOJ-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
CCCCCCCC[C@@H]1O[C@H]1[C@H](O)CCCCCCC(=O)[O-]	ZINC000200064558	563635053	/nfs/dbraw/zinc/63/50/53/563635053.db2.gz	GQEOLYBERRZZCE-RYRKJORJSA-N	-1	0	314.466	4.291	40	30	biogenic,in-vitro	DIEBRM
Cc1cc2c(c(C)c1)C(=O)/C(=C\c1cccc(C)c1C(=O)[O-])C2	ZINC000001647221	563289390	/nfs/dbraw/zinc/28/93/90/563289390.db2.gz	RHFJCBIRRMHCST-SXGWCWSVSA-N	-1	0	306.361	4.132	40	30		DIEBRM
C=C[C@@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000035465808	563335948	/nfs/dbraw/zinc/33/59/48/563335948.db2.gz	PLKOJNUQWAKPNC-ZEEKQVTDSA-N	-1	0	318.457	4.177	40	30	biogenic,in-man	DIEBRM
N=C1SC(=CC=Cc2ccccc2)C([O-])=C1c1nccs1	ZINC000137259265	563616145	/nfs/dbraw/zinc/61/61/45/563616145.db2.gz	XEBISKQHWKRGRM-AXDROURASA-N	-1	0	312.419	4.117	40	30		DIEBRM
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)o1	ZINC000055175273	563662375	/nfs/dbraw/zinc/66/23/75/563662375.db2.gz	NUTXAABXFUTBPV-UHFFFAOYSA-N	-1	0	310.740	4.135	40	30		DIEBRM
Cc1c(/N=C/c2cccn2-c2ccccc2)cccc1C(=O)[O-]	ZINC000059302354	563771564	/nfs/dbraw/zinc/77/15/64/563771564.db2.gz	XLGCGHYZPUZTEQ-DEDYPNTBSA-N	-1	0	304.349	4.235	40	30		DIEBRM
FC(F)(F)c1cccc(C=NN=c2[nH]c3ccccc3o2)c1	ZINC000012560447	563928778	/nfs/dbraw/zinc/92/87/78/563928778.db2.gz	HSTJLXPEVRUMNA-DJKKODMXSA-N	-1	0	305.259	4.293	40	30		DIEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N\c2cccc(Cl)c2Cl)c1	ZINC000083328006	185222147	/nfs/dbraw/zinc/22/21/47/185222147.db2.gz	HPCMVERCUQUVGJ-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
O=C(/C=C/c1cc(Cl)cc(Cl)c1[O-])c1cccc(O)c1	ZINC000016957585	182066724	/nfs/dbraw/zinc/06/67/24/182066724.db2.gz	NPRDILNAKUALDB-SNAWJCMRSA-N	-1	0	309.148	4.301	40	30		DIEBRM
Cc1cc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)ccc1F	ZINC000059679382	256541395	/nfs/dbraw/zinc/54/13/95/256541395.db2.gz	ZNBBZLLDBNQZAZ-UFWORHAWSA-N	-1	0	321.735	4.002	40	30		DIEBRM
COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc([N+](=O)[O-])c1[O-]	ZINC000409213453	257220785	/nfs/dbraw/zinc/22/07/85/257220785.db2.gz	VLUFBHIZYZMCGA-CAOOACKPSA-N	-1	0	320.732	4.021	40	30		DIEBRM
CCn1c(C)cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c1C	ZINC000409098852	257222721	/nfs/dbraw/zinc/22/27/21/257222721.db2.gz	QUOILOYZQLDDME-NVMNQCDNSA-N	-1	0	304.777	4.227	40	30		DIEBRM
[O-]/N=C\c1c(Oc2nc(Cl)ncc2F)ccc2ccccc21	ZINC000409062745	257223633	/nfs/dbraw/zinc/22/36/33/257223633.db2.gz	AECJTEUOBNYNDN-GXHLCREISA-N	-1	0	317.707	4.023	40	30		DIEBRM
O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)c(Cl)c2)ccc1[O-]	ZINC000408963090	257225389	/nfs/dbraw/zinc/22/53/89/257225389.db2.gz	MLBAZPOGOKTORG-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccc(C(=O)[O-])cc2)C1	ZINC000408564341	257229981	/nfs/dbraw/zinc/22/99/81/257229981.db2.gz	YOXDKZQMAJAKNY-ZQHYZAEZSA-N	-1	0	315.413	4.486	40	30		DIEBRM
[O-]c1c(C=Nc2cccc3nsnc32)sc2ccccc12	ZINC000000296334	563237159	/nfs/dbraw/zinc/23/71/59/563237159.db2.gz	VETDUKHFZXRPST-LZYBPNLTSA-N	-1	0	311.391	4.362	40	30		DIEBRM
Cc1ccc(C(=O)[O-])c(/C=C2\Cc3cc(C)cc(C)c3C2=O)c1	ZINC000001647214	563289371	/nfs/dbraw/zinc/28/93/71/563289371.db2.gz	COEZTYQQCMDKPE-CXUHLZMHSA-N	-1	0	306.361	4.132	40	30		DIEBRM
CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc(C(=O)[O-])cc1	ZINC000007375535	563337836	/nfs/dbraw/zinc/33/78/36/563337836.db2.gz	MUDGJTSKSHFWCU-ZHACJKMWSA-N	-1	0	315.756	4.237	40	30		DIEBRM
CC1=C/C(=N/OCC(=O)[O-])C[C@@H](c2ccc(C(C)C)cc2)C1	ZINC000031870742	563441246	/nfs/dbraw/zinc/44/12/46/563441246.db2.gz	YGNVPFIQWFVWQL-NCJSADBTSA-N	-1	0	301.386	4.091	40	30		DIEBRM
CC1(C)c2c(Cl)c([O-])c(Cl)cc2N=C2C=CC(=O)C=C21	ZINC000033369591	563445793	/nfs/dbraw/zinc/44/57/93/563445793.db2.gz	BRDJPCFGLMKJRU-UHFFFAOYSA-N	-1	0	308.164	4.128	40	30		DIEBRM
Cc1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1	ZINC000001300321	563620438	/nfs/dbraw/zinc/62/04/38/563620438.db2.gz	LASITQBYGMVJNV-BOPFTXTBSA-N	-1	0	300.431	4.179	40	30		DIEBRM
C=C(C)[C@H]1Cc2c(c(C(=O)[O-])c(CCCCC)cc2OC)O1	ZINC000049180968	563700970	/nfs/dbraw/zinc/70/09/70/563700970.db2.gz	ZGQOYZAYPNQWHQ-CQSZACIVSA-N	-1	0	304.386	4.006	40	30	biogenic,in-vitro	DIEBRM
CC(C)c1ccccc1/N=C/c1ccc(O[C@H](C)C(=O)[O-])cc1	ZINC000059678942	563772241	/nfs/dbraw/zinc/77/22/41/563772241.db2.gz	AJHVCHQPMOQISO-MQMKENTISA-N	-1	0	311.381	4.413	40	30		DIEBRM
N=C1SC(=Cc2ccccc2Cl)C([O-])=C1c1nccs1	ZINC000033407483	563924529	/nfs/dbraw/zinc/92/45/29/563924529.db2.gz	JDDCZOAVLWSMPO-YHXJBOQGSA-N	-1	0	320.826	4.214	40	30		DIEBRM
O=C([O-])c1ccccc1/C=C1/Cc2ccc3c(c2C1=O)CCCC3	ZINC000016958765	182066358	/nfs/dbraw/zinc/06/63/58/182066358.db2.gz	WDMAPQIACQSCRU-WJDWOHSUSA-N	-1	0	318.372	4.086	40	30		DIEBRM
Cc1cccc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)c1C	ZINC000409213161	257220913	/nfs/dbraw/zinc/22/09/13/257220913.db2.gz	OVJFWEPKAWZQPK-DJKKODMXSA-N	-1	0	317.772	4.171	40	30		DIEBRM
CCOc1ccc(Cl)cc1/C=N/c1cccc(C(=O)[O-])c1C	ZINC000409101587	257222802	/nfs/dbraw/zinc/22/28/02/257222802.db2.gz	YQMJJDODZSXEGA-VXLYETTFSA-N	-1	0	317.772	4.496	40	30		DIEBRM
Cc1ccc(/N=C/c2cccn2-c2cccc(C(=O)[O-])c2)cc1	ZINC000409108001	257223018	/nfs/dbraw/zinc/22/30/18/257223018.db2.gz	UEADMFNLXDNQKK-DEDYPNTBSA-N	-1	0	304.349	4.235	40	30		DIEBRM
O=C([O-])c1cccc(-n2cccc2/C=N/c2cccc(F)c2)c1	ZINC000409100121	257223060	/nfs/dbraw/zinc/22/30/60/257223060.db2.gz	SNIATXXQEQXHOX-UDWIEESQSA-N	-1	0	308.312	4.065	40	30		DIEBRM
O=C([O-])c1cccc(-n2cccc2/C=N/c2ccc(F)cc2)c1	ZINC000409089132	257223729	/nfs/dbraw/zinc/22/37/29/257223729.db2.gz	NDJBOAFSDPZPIU-UDWIEESQSA-N	-1	0	308.312	4.065	40	30		DIEBRM
N#Cc1ccc(-c2ccc(/C=N/c3ccc(C(=O)[O-])cc3)o2)cc1	ZINC000409024087	257224136	/nfs/dbraw/zinc/22/41/36/257224136.db2.gz	UQFCBBWQZFCBEN-CIAFOILYSA-N	-1	0	316.316	4.267	40	30		DIEBRM
O=C([O-])COc1ccc(/C=N\c2ccccc2Cl)cc1Cl	ZINC000408858807	257225827	/nfs/dbraw/zinc/22/58/27/257225827.db2.gz	SUDKHICMYJGJHP-LSCVHKIXSA-N	-1	0	324.163	4.207	40	30		DIEBRM
O=C(C1=C(O)C(=Cc2ccc(O)c(Cl)c2)CC1)C(F)(F)F	ZINC000408562783	257229720	/nfs/dbraw/zinc/22/97/20/257229720.db2.gz	CEIYXEUYGODRIP-GKPGWJKISA-N	-1	0	318.678	4.166	40	30		DIEBRM
CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccc(C(=O)[O-])cc2)C1	ZINC000408564340	257229951	/nfs/dbraw/zinc/22/99/51/257229951.db2.gz	YOXDKZQMAJAKNY-OKFGHLOFSA-N	-1	0	315.413	4.486	40	30		DIEBRM
CCc1ccc(/N=C/c2ccc([O-])c(Br)c2)cc1	ZINC000008084592	563343736	/nfs/dbraw/zinc/34/37/36/563343736.db2.gz	RORBYNPZEFDJCZ-LICLKQGHSA-N	-1	0	304.187	4.468	40	30		DIEBRM
Oc1ccccc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1	ZINC000003127267	563625041	/nfs/dbraw/zinc/62/50/41/563625041.db2.gz	CRLIKWKNUMXPDI-CIAFOILYSA-N	-1	0	315.332	4.346	40	30		DIEBRM
O=C([O-])c1ccccc1-c1ccc(C=NNc2ccccc2)o1	ZINC000113853024	563657616	/nfs/dbraw/zinc/65/76/16/563657616.db2.gz	HSUNCMNUSIKYEY-UNOMPAQXSA-N	-1	0	306.321	4.091	40	30		DIEBRM
Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc(C)c1O	ZINC000006281085	563716847	/nfs/dbraw/zinc/71/68/47/563716847.db2.gz	NINHTKHJZHASJM-QGMBQPNBSA-N	-1	0	303.745	4.111	40	30		DIEBRM
Cc1ccc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)cc1C	ZINC000059250112	563771023	/nfs/dbraw/zinc/77/10/23/563771023.db2.gz	SKGKWZFDNZOXGC-DJKKODMXSA-N	-1	0	317.772	4.171	40	30		DIEBRM
Cc1nc(N=NCc2cc(Cl)cc(Cl)c2[O-])sc1C	ZINC000005361204	563960323	/nfs/dbraw/zinc/96/03/23/563960323.db2.gz	JPKYZIRXCNYUNM-PJQLUOCWSA-N	-1	0	316.213	4.218	40	30		DIEBRM
C=CCn1c(=O)c2c(-c3ccc(C)o3)csc2[n-]c1=S	ZINC000239432860	1039316444	/nfs/dbraw/zinc/31/64/44/1039316444.db2.gz	WRFBBUIKNRPDAI-UHFFFAOYSA-N	-1	0	304.396	4.287	40	30		DIEBRM
CC1=C/C(=N\OCC(=O)[O-])C[C@@H](c2ccc(C(C)C)cc2)C1	ZINC000005822287	181287155	/nfs/dbraw/zinc/28/71/55/181287155.db2.gz	YGNVPFIQWFVWQL-QBHGPPCGSA-N	-1	0	301.386	4.091	40	30		DIEBRM
Cc1cc(O)c(C(C)C)cc1/N=C\c1cc([N+](=O)[O-])ccc1[O-]	ZINC000017289629	182081140	/nfs/dbraw/zinc/08/11/40/182081140.db2.gz	ROSPJCSOKYZZKR-NVMNQCDNSA-N	-1	0	314.341	4.188	40	30		DIEBRM
C[C@H](Oc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1)C(=O)[O-]	ZINC000039557385	257217469	/nfs/dbraw/zinc/21/74/69/257217469.db2.gz	HXQVXHSNJLYQLW-XPAGJJBOSA-N	-1	0	321.735	4.082	40	30		DIEBRM
Cc1ccccc1/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1	ZINC000409240173	257220723	/nfs/dbraw/zinc/22/07/23/257220723.db2.gz	OVPYYTVATVTXFC-MOSHPQCFSA-N	-1	0	304.349	4.235	40	30		DIEBRM
CCc1ccc(/N=C/c2cccn2-c2cccc(C(=O)[O-])c2)cc1	ZINC000409101694	257222709	/nfs/dbraw/zinc/22/27/09/257222709.db2.gz	QNCIFBIXKAPHJA-KGENOOAVSA-N	-1	0	318.376	4.489	40	30		DIEBRM
O=C([O-])c1cccc(-n2cccc2/C=N\c2ccccc2F)c1	ZINC000409105050	257223057	/nfs/dbraw/zinc/22/30/57/257223057.db2.gz	IDUYHYDNSVIGOU-NDENLUEZSA-N	-1	0	308.312	4.065	40	30		DIEBRM
O=C([O-])c1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cc1	ZINC000408845402	257225973	/nfs/dbraw/zinc/22/59/73/257225973.db2.gz	MTGKICUNQYWQEK-ZHZULCJRSA-N	-1	0	308.381	4.126	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1cccn1-c1ccccc1	ZINC000408854679	257226005	/nfs/dbraw/zinc/22/60/05/257226005.db2.gz	BFAUEOLXNDRPAB-DEDYPNTBSA-N	-1	0	304.349	4.235	40	30		DIEBRM
C[C@@H](Oc1ccc(/C=N\c2ccc3ccccc3c2)cc1)C(=O)[O-]	ZINC000408810741	257226640	/nfs/dbraw/zinc/22/66/40/257226640.db2.gz	JQOHFQKMKHGEBM-SFDYMUJDSA-N	-1	0	319.360	4.442	40	30		DIEBRM
CCCCCCCCCCCC(=O)C1=C([O-])[C@H](O)CCC1=O	ZINC000073242209	519981151	/nfs/dbraw/zinc/98/11/51/519981151.db2.gz	NLHWOBKQPQYJKY-MRXNPFEDSA-N	-1	0	310.434	4.012	40	30		DIEBRM
CCCCC[C@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)[O-]	ZINC000033820428	520315555	/nfs/dbraw/zinc/31/55/55/520315555.db2.gz	RCMABBHQYMBYKV-UEWLMQCVSA-N	-1	0	310.434	4.275	40	30	endogenous,in-man	DIEBRM
CCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1F	ZINC000035586017	520323572	/nfs/dbraw/zinc/32/35/72/520323572.db2.gz	GCNJYXLBUPHTIU-YBFXNURJSA-N	-1	0	301.317	4.063	40	30		DIEBRM
CCc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1	ZINC000000457398	563257909	/nfs/dbraw/zinc/25/79/09/563257909.db2.gz	OIFSSVFEOYXIIW-PDGQHHTCSA-N	-1	0	308.410	4.052	40	30		DIEBRM
C=C[C@@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2CC1	ZINC000035465803	563335881	/nfs/dbraw/zinc/33/58/81/563335881.db2.gz	PLKOJNUQWAKPNC-DHLLDYARSA-N	-1	0	318.457	4.177	40	30	biogenic,in-man	DIEBRM
O=C([O-])COc1ccc(/C=N/c2cccc(Cl)c2)cc1Cl	ZINC000059303171	563771517	/nfs/dbraw/zinc/77/15/17/563771517.db2.gz	IAUFJIKFYOVICG-QGMBQPNBSA-N	-1	0	324.163	4.207	40	30		DIEBRM
COc1cc(/C=N/c2cccc(Cl)c2C)cc([N+](=O)[O-])c1[O-]	ZINC000008277783	563922270	/nfs/dbraw/zinc/92/22/70/563922270.db2.gz	ZBSMQRIOFCUZAC-CAOOACKPSA-N	-1	0	320.732	4.021	40	30		DIEBRM
C[C@H](Oc1ccc(/C=N/c2cccc3ccccc32)cc1)C(=O)[O-]	ZINC000059679734	256541002	/nfs/dbraw/zinc/54/10/02/256541002.db2.gz	UXGMPIKAPDHPKQ-HADWXUJASA-N	-1	0	319.360	4.442	40	30		DIEBRM
Cc1cccc(/N=C\c2cccn2-c2ccc(C(=O)[O-])cc2)c1	ZINC000409245347	257220036	/nfs/dbraw/zinc/22/00/36/257220036.db2.gz	RGNMIQBTXLURDD-MOSHPQCFSA-N	-1	0	304.349	4.235	40	30		DIEBRM
Cc1cccc(/N=C\c2cccn2-c2cccc(C(=O)[O-])c2)c1	ZINC000409103955	257223112	/nfs/dbraw/zinc/22/31/12/257223112.db2.gz	XQBKYLWPRYXONI-MOSHPQCFSA-N	-1	0	304.349	4.235	40	30		DIEBRM
Cc1cc(/C=N\c2cccc(C(=O)[O-])c2C)ccc1N1CCCC1	ZINC000408851834	257225935	/nfs/dbraw/zinc/22/59/35/257225935.db2.gz	ALPNQAWLEXZSOT-BKUYFWCQSA-N	-1	0	322.408	4.352	40	30		DIEBRM
O=C([O-])COc1ccc(/C=N\c2ccc(Cl)cc2)cc1Cl	ZINC000408843882	257226335	/nfs/dbraw/zinc/22/63/35/257226335.db2.gz	GBIQHIPOFLASIF-LSCVHKIXSA-N	-1	0	324.163	4.207	40	30		DIEBRM
CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	ZINC000002002123	563297358	/nfs/dbraw/zinc/29/73/58/563297358.db2.gz	AOTRKUOCGUXQCY-UHFFFAOYSA-N	-1	0	310.390	4.101	40	30		DIEBRM
N=C1SC(=CC=Cc2ccccc2)C([O-])=C1c1nccs1	ZINC000033643888	563924429	/nfs/dbraw/zinc/92/44/29/563924429.db2.gz	XEBISKQHWKRGRM-HZVLEIADSA-N	-1	0	312.419	4.117	40	30		DIEBRM
CC(C)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1	ZINC000255189157	563927731	/nfs/dbraw/zinc/92/77/31/563927731.db2.gz	OBQBBBZVFOKTAD-UHFFFAOYSA-N	-1	0	319.817	4.122	40	30		DIEBRM
CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc2ccccc2c1O	ZINC000006592724	181358852	/nfs/dbraw/zinc/35/88/52/181358852.db2.gz	NTXHMWPTSWKUBL-UDWIEESQSA-N	-1	0	320.348	4.080	40	30		DIEBRM
N#Cc1ccc(-c2ccc(OCCCCCC(=O)[O-])cc2)cc1	ZINC000019075529	182104152	/nfs/dbraw/zinc/10/41/52/182104152.db2.gz	NNOQCJPKDMBNFR-UHFFFAOYSA-N	-1	0	309.365	4.249	40	30		DIEBRM
[O-]/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1	ZINC000020154458	182193366	/nfs/dbraw/zinc/19/33/66/182193366.db2.gz	VZJGETHRDXSMGQ-MKMNVTDBSA-N	-1	0	300.539	4.171	40	30		DIEBRM
O=C([O-])CCCC(=O)/C=C/C=C\CCCCCCCCCO	ZINC000065742970	184378364	/nfs/dbraw/zinc/37/83/64/184378364.db2.gz	WUMXVBSMANMBJK-WLPHGBIISA-N	-1	0	310.434	4.036	40	30	in-vitro	DIEBRM
COc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1C(=O)[O-]	ZINC000409213819	257220775	/nfs/dbraw/zinc/22/07/75/257220775.db2.gz	TXUQBBWPCHYJQX-GIJQJNRQSA-N	-1	0	303.745	4.106	40	30		DIEBRM
O=C([O-])c1ccc(NC=CC(=O)c2cccc3ccccc32)cc1	ZINC000409182880	257221096	/nfs/dbraw/zinc/22/10/96/257221096.db2.gz	PNAKNQIWPVNCQC-OUKQBFOZSA-N	-1	0	317.344	4.347	40	30		DIEBRM
Cc1ccc(/N=C\c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1Cl	ZINC000408859945	257226044	/nfs/dbraw/zinc/22/60/44/257226044.db2.gz	VZJNYASBNGDDRA-FGHSJCFPSA-N	-1	0	317.772	4.251	40	30		DIEBRM
CCCCC[C@@H]1O[C@H]1/C=C/C(=O)CCCCCCCC(=O)[O-]	ZINC000033820427	520296220	/nfs/dbraw/zinc/29/62/20/520296220.db2.gz	RCMABBHQYMBYKV-GAEQQSHZSA-N	-1	0	310.434	4.275	40	30	endogenous,in-man	DIEBRM
Cc1cc(O)c(C(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000001665703	563290097	/nfs/dbraw/zinc/29/00/97/563290097.db2.gz	ROSPJCSOKYZZKR-GIJQJNRQSA-N	-1	0	314.341	4.188	40	30		DIEBRM
Cc1ccc([C@@](C)(c2ccccc2)[C@](C)(CC=O)CC(=O)[O-])cc1	ZINC000001697521	563291792	/nfs/dbraw/zinc/29/17/92/563291792.db2.gz	FZEBISUMOGVKAS-NHCUHLMSSA-N	-1	0	324.420	4.371	40	30		DIEBRM
CC(=O)Nc1cccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1	ZINC000000345156	563607752	/nfs/dbraw/zinc/60/77/52/563607752.db2.gz	DBAMFQKAJLSUEH-QGMBQPNBSA-N	-1	0	323.179	4.408	40	30		DIEBRM
CC(C)c1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)[O-])cc1	ZINC000059678940	563772313	/nfs/dbraw/zinc/77/23/13/563772313.db2.gz	AJHVCHQPMOQISO-PVGUKEHMSA-N	-1	0	311.381	4.413	40	30		DIEBRM
C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000205085642	563856374	/nfs/dbraw/zinc/85/63/74/563856374.db2.gz	PLKOJNUQWAKPNC-LWFMFQAFSA-N	-1	0	318.457	4.177	40	30	endogenous,in-man	DIEBRM
O=C([O-])c1ccc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1	ZINC000097949881	563894666	/nfs/dbraw/zinc/89/46/66/563894666.db2.gz	UIFPBYKGKIDHJJ-UHFFFAOYSA-N	-1	0	308.124	4.058	40	30		DIEBRM
C=C[C@]1(C)C[C@@H]2CC[C@@H]3[C@@](C)(C(=O)[O-])CCC[C@]3(C)C2=CC1=O	ZINC000252506805	563916413	/nfs/dbraw/zinc/91/64/13/563916413.db2.gz	VNOMXNULTAUIDL-ORDFMZHBSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C(=O)[O-])[C@@H]2CC1	ZINC000252515885	563916720	/nfs/dbraw/zinc/91/67/20/563916720.db2.gz	OIJYUWXHFCYHAW-NLCWTHGUSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
CCOc1cc(/C=N/c2ccc(CC)cc2)cc([N+](=O)[O-])c1[O-]	ZINC000008084438	563922140	/nfs/dbraw/zinc/92/21/40/563922140.db2.gz	PRWYDGZJGHQPLD-WOJGMQOQSA-N	-1	0	314.341	4.012	40	30		DIEBRM
CCCCCCCCCCC(=O)C(=O)c1ccc(O)cc1[O-]	ZINC000001563306	568412142	/nfs/dbraw/zinc/41/21/42/568412142.db2.gz	PVDXAIKBCAWQJZ-UHFFFAOYSA-N	-1	0	306.402	4.380	40	30		DIEBRM
Cc1ccc([C@](C)(c2ccccc2)[C@](C)(CC=O)CC(=O)[O-])cc1	ZINC000001697522	180888974	/nfs/dbraw/zinc/88/89/74/180888974.db2.gz	FZEBISUMOGVKAS-RTWAWAEBSA-N	-1	0	324.420	4.371	40	30		DIEBRM
O=C([O-])c1ccc(NN=Cc2ccc(-c3ccccc3)cc2)cc1	ZINC000005415082	181240989	/nfs/dbraw/zinc/24/09/89/181240989.db2.gz	KOQCCYWRYRBRBA-KGENOOAVSA-N	-1	0	316.360	4.498	40	30		DIEBRM
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1[O-]	ZINC000005518421	181252501	/nfs/dbraw/zinc/25/25/01/181252501.db2.gz	JALZPTHFPCBWAX-DHZHZOJOSA-N	-1	0	319.316	4.350	40	30		DIEBRM
Cc1cccc(C(=O)C=CNc2cc(C(=O)[O-])ccc2Cl)c1	ZINC000016349026	182041775	/nfs/dbraw/zinc/04/17/75/182041775.db2.gz	UKNFPKUARRAPIT-FPLPWBNLSA-N	-1	0	315.756	4.155	40	30		DIEBRM
O=C([O-])c1cccc(-c2ccc(C=NNc3ccccc3)o2)c1	ZINC000058822415	184129446	/nfs/dbraw/zinc/12/94/46/184129446.db2.gz	RJSOHXARDKNOET-XDHOZWIPSA-N	-1	0	306.321	4.091	40	30		DIEBRM
CC/C=C\CCC(=O)/C=C/[C@@H](O)CCCCCCCC(=O)[O-]	ZINC000064219909	184293372	/nfs/dbraw/zinc/29/33/72/184293372.db2.gz	AAJBIBPYWAVKOQ-SIUSBJAOSA-N	-1	0	310.434	4.034	40	30		DIEBRM
O=C([O-])c1ccc(-n2cccc2/C=N/c2ccc(F)cc2)cc1	ZINC000409235231	257220819	/nfs/dbraw/zinc/22/08/19/257220819.db2.gz	ZCJVRCOOLHLTLL-UDWIEESQSA-N	-1	0	308.312	4.065	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1NC=CC(=O)c1ccc(Cl)cc1	ZINC000409181812	257221197	/nfs/dbraw/zinc/22/11/97/257221197.db2.gz	FMDWAJMVVWRWOR-CMDGGOBGSA-N	-1	0	315.756	4.155	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2cccnc2)o1	ZINC000408962789	257225411	/nfs/dbraw/zinc/22/54/11/257225411.db2.gz	VAQPYTKXWQZMSF-RGVLZGJSSA-N	-1	0	306.321	4.099	40	30		DIEBRM
Cc1c(/C=N\c2ccc(C(=O)[O-])cc2C)c2ccccc2n1C	ZINC000408851960	257225833	/nfs/dbraw/zinc/22/58/33/257225833.db2.gz	OHXSYHXPYKONEQ-JAIQZWGSSA-N	-1	0	306.365	4.244	40	30		DIEBRM
Cc1c(/C=N\c2cccc(C(=O)[O-])c2C)c2ccccc2n1C	ZINC000408843918	257226238	/nfs/dbraw/zinc/22/62/38/257226238.db2.gz	GDBXIJARZDFSMZ-JAIQZWGSSA-N	-1	0	306.365	4.244	40	30		DIEBRM
Cc1ccc(-c2ccc(/C=N/c3ccc(O)cc3)o2)cc1C(=O)[O-]	ZINC000408850315	257226285	/nfs/dbraw/zinc/22/62/85/257226285.db2.gz	LEQNPIUDHTZYQV-RGVLZGJSSA-N	-1	0	321.332	4.409	40	30		DIEBRM
C[C@H](Oc1ccc(/C=N\c2ccc3ccccc3c2)cc1)C(=O)[O-]	ZINC000408810732	257226829	/nfs/dbraw/zinc/22/68/29/257226829.db2.gz	JQOHFQKMKHGEBM-DTHVTWRFSA-N	-1	0	319.360	4.442	40	30		DIEBRM
CCCCCCCCCC(=O)c1ccc(OCC(=O)[O-])cc1O	ZINC000100932689	563554736	/nfs/dbraw/zinc/55/47/36/563554736.db2.gz	GAVDFWVQHHJFDU-UHFFFAOYSA-N	-1	0	322.401	4.179	40	30		DIEBRM
Fc1ccc([N-]C(=S)SCc2ccc3c(c2)OCO3)cc1	ZINC000006512120	563332343	/nfs/dbraw/zinc/33/23/43/563332343.db2.gz	ALASGWXHFKGQCQ-UHFFFAOYSA-N	-1	0	321.398	4.405	40	30		DIEBRM
CC(C)(C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1	ZINC000013548824	563660584	/nfs/dbraw/zinc/66/05/84/563660584.db2.gz	TVYDDNMELVAGPH-VCHYOVAHSA-N	-1	0	314.341	4.054	40	30		DIEBRM
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C(=O)[O-])[C@@H]2CC1	ZINC000252515884	563916754	/nfs/dbraw/zinc/91/67/54/563916754.db2.gz	OIJYUWXHFCYHAW-BXIUTXANSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
O=[N+]([O-])c1ccc2c(c1)/C(=N/[O-])c1cc(Cl)c(Cl)cc1-2	ZINC000102885003	563920937	/nfs/dbraw/zinc/92/09/37/563920937.db2.gz	RYQFXINIVCENDT-SSZFMOIBSA-N	-1	0	309.108	4.109	40	30		DIEBRM
CCOc1cc(/C=N/c2cc(C)ccc2C)cc([N+](=O)[O-])c1[O-]	ZINC000006958981	563921733	/nfs/dbraw/zinc/92/17/33/563921733.db2.gz	XJXYQCSSHABDEN-VCHYOVAHSA-N	-1	0	314.341	4.067	40	30		DIEBRM
O=C([O-])c1cccc(/N=C/c2ccc(N3CCCCC3)cc2)c1	ZINC000166714120	563924594	/nfs/dbraw/zinc/92/45/94/563924594.db2.gz	GRCQSDROIGXLQX-XSFVSMFZSA-N	-1	0	308.381	4.126	40	30		DIEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(C(F)(F)F)c2)c1	ZINC000003151478	563942509	/nfs/dbraw/zinc/94/25/09/563942509.db2.gz	UZAUIUCNFFYUQN-QGMBQPNBSA-N	-1	0	310.231	4.070	40	30		DIEBRM
[O-]/N=C/c1ccc(-c2ccc(Cl)cc2Br)o1	ZINC000020160485	182193871	/nfs/dbraw/zinc/19/38/71/182193871.db2.gz	ANWZZQJSIUGFHY-MKMNVTDBSA-N	-1	0	300.539	4.171	40	30		DIEBRM
CCCCCCCCCCCCCCNC(=O)/C=C\C(=O)[O-]	ZINC000100921113	256566144	/nfs/dbraw/zinc/56/61/44/256566144.db2.gz	FQDVWOGLBOAPCP-PFONDFGASA-N	-1	0	311.466	4.445	40	30		DIEBRM
COc1cc(/C=N/c2cc(Cl)ccc2C)cc([N+](=O)[O-])c1[O-]	ZINC000409215847	257220832	/nfs/dbraw/zinc/22/08/32/257220832.db2.gz	BQMPDCRVYUAUIT-CAOOACKPSA-N	-1	0	320.732	4.021	40	30		DIEBRM
O=C([O-])COc1ccc2ccccc2c1/C=N/c1ccccc1	ZINC000409217007	257220964	/nfs/dbraw/zinc/22/09/64/257220964.db2.gz	NDJKZVCRZIQGEJ-UDWIEESQSA-N	-1	0	305.333	4.054	40	30		DIEBRM
O=C([O-])c1ccccc1NC=CC(=O)c1cccc2ccccc21	ZINC000409176338	257221179	/nfs/dbraw/zinc/22/11/79/257221179.db2.gz	KXIIVEYXTIRUFL-OUKQBFOZSA-N	-1	0	317.344	4.347	40	30		DIEBRM
CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)[O-]	ZINC000409182250	257221456	/nfs/dbraw/zinc/22/14/56/257221456.db2.gz	JMKRCCJVGNPVRY-ZHACJKMWSA-N	-1	0	315.756	4.237	40	30		DIEBRM
Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cccc1C(=O)[O-]	ZINC000409111819	257222538	/nfs/dbraw/zinc/22/25/38/257222538.db2.gz	CHSMUQRDVNRELT-CAOOACKPSA-N	-1	0	318.716	4.005	40	30		DIEBRM
CCn1c(C)cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c1C	ZINC000409094015	257223739	/nfs/dbraw/zinc/22/37/39/257223739.db2.gz	CKGJOHPGMPGGBM-GIJQJNRQSA-N	-1	0	304.777	4.227	40	30		DIEBRM
O=C([O-])c1ccc(C/N=C/c2ccc(-c3cccc(F)c3)o2)cc1	ZINC000409012397	257224365	/nfs/dbraw/zinc/22/43/65/257224365.db2.gz	JTWLLEMKPVNUFM-CIAFOILYSA-N	-1	0	323.323	4.403	40	30		DIEBRM
O=C([O-])c1ccc(-n2cccc2/C=N\c2ccccc2F)cc1	ZINC000408932997	257225486	/nfs/dbraw/zinc/22/54/86/257225486.db2.gz	GLBQVWSMJIDSKQ-NDENLUEZSA-N	-1	0	308.312	4.065	40	30		DIEBRM
CCC(C)(C)[C@H]1CCC(=O)C(=CNc2ccccc2C(=O)[O-])C1	ZINC000408563546	257229972	/nfs/dbraw/zinc/22/99/72/257229972.db2.gz	NBHXLSLKGWQSPC-FNDVETGQSA-N	-1	0	315.413	4.486	40	30		DIEBRM
CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)[O-]	ZINC000005540108	257231543	/nfs/dbraw/zinc/23/15/43/257231543.db2.gz	WYLMMQRVMQAKNJ-CCEZHUSRSA-N	-1	0	310.434	4.467	40	30		DIEBRM
Cc1cc2c(c(C)c1)C(=O)/C(=C/c1cccc(C)c1C(=O)[O-])C2	ZINC000001647220	525590670	/nfs/dbraw/zinc/59/06/70/525590670.db2.gz	RHFJCBIRRMHCST-CXUHLZMHSA-N	-1	0	306.361	4.132	40	30		DIEBRM
Cc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1	ZINC000002339158	563303086	/nfs/dbraw/zinc/30/30/86/563303086.db2.gz	DAPSMTPLCBHDKU-BOPFTXTBSA-N	-1	0	300.431	4.179	40	30		DIEBRM
CCOc1ccc(/N=C/c2ccc([O-])c(Br)c2)cc1	ZINC000006962448	563596410	/nfs/dbraw/zinc/59/64/10/563596410.db2.gz	XLVQOYJRHMKEIR-LICLKQGHSA-N	-1	0	320.186	4.304	40	30		DIEBRM
C=CCc1cc(/C=C/C(=O)[O-])cc(OC)c1OCc1ccccc1	ZINC000216884281	563857097	/nfs/dbraw/zinc/85/70/97/563857097.db2.gz	YDRYEQYVEJQRHT-ZHACJKMWSA-N	-1	0	324.376	4.101	40	30		DIEBRM
C=C[C@]1(C)C[C@@H]2CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)C2=CC1=O	ZINC000252506806	563916363	/nfs/dbraw/zinc/91/63/63/563916363.db2.gz	VNOMXNULTAUIDL-XXEDRWDRSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc(C)c1O	ZINC000108163691	563924626	/nfs/dbraw/zinc/92/46/26/563924626.db2.gz	JAQLOBMLXIYDTQ-LSCVHKIXSA-N	-1	0	303.745	4.111	40	30		DIEBRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccccc3)ccc2O1	ZINC000005734356	181278686	/nfs/dbraw/zinc/27/86/86/181278686.db2.gz	UEXPKLJRGIWQBF-CSKARUKUSA-N	-1	0	306.361	4.473	40	30	biogenic,in-vitro	DIEBRM
O=[N+]([O-])c1cccc(/C=N\c2cccc(Cl)c2Cl)c1[O-]	ZINC000039360897	183017093	/nfs/dbraw/zinc/01/70/93/183017093.db2.gz	KJNAQGYFBYXTDC-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
CC/C=C\CCC(=O)/C=C/[C@H](O)CCCCCCCC(=O)[O-]	ZINC000064219908	184293106	/nfs/dbraw/zinc/29/31/06/184293106.db2.gz	AAJBIBPYWAVKOQ-SXNWOZTGSA-N	-1	0	310.434	4.034	40	30		DIEBRM
CCCCCCCC(=NO)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000100934085	256567083	/nfs/dbraw/zinc/56/70/83/256567083.db2.gz	SYJGXPPOIRBSSA-CAPFRKAQSA-N	-1	0	315.417	4.425	40	30		DIEBRM
CCOc1ccc(Cl)cc1/C=N/c1cccc(C(=O)[O-])c1	ZINC000409096677	257222841	/nfs/dbraw/zinc/22/28/41/257222841.db2.gz	KWHFWFQXEDAOLL-VCHYOVAHSA-N	-1	0	303.745	4.188	40	30		DIEBRM
Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(C(=O)[O-])cc1C	ZINC000408960817	257225180	/nfs/dbraw/zinc/22/51/80/257225180.db2.gz	OHGCTBOEKWBBRC-FYJGNVAPSA-N	-1	0	322.408	4.352	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(C=NNc2ccccc2)o1	ZINC000408960252	257225266	/nfs/dbraw/zinc/22/52/66/257225266.db2.gz	KFEOEQSWFPNKFP-UDWIEESQSA-N	-1	0	320.348	4.399	40	30		DIEBRM
CCC(C)(C)[C@@H]1CCC(=O)C(=CNc2ccccc2C(=O)[O-])C1	ZINC000408563547	257229558	/nfs/dbraw/zinc/22/95/58/257229558.db2.gz	NBHXLSLKGWQSPC-XTZCOPOCSA-N	-1	0	315.413	4.486	40	30		DIEBRM
CC(C)=CCc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1[O-]	ZINC000031539629	519444550	/nfs/dbraw/zinc/44/45/50/519444550.db2.gz	DUWPGRAKHMEPCM-WDZFZDKYSA-N	-1	0	324.376	4.208	40	30		DIEBRM
CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccc(F)cc1	ZINC000011860138	563359714	/nfs/dbraw/zinc/35/97/14/563359714.db2.gz	DMUMXRBDOZXNGT-DJKKODMXSA-N	-1	0	323.751	4.265	40	30		DIEBRM
CCc1ccc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)cc1	ZINC000059301992	563771834	/nfs/dbraw/zinc/77/18/34/563771834.db2.gz	CXBVGSARMPYJKZ-VXLYETTFSA-N	-1	0	317.772	4.116	40	30		DIEBRM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCO2	ZINC000102909255	563871962	/nfs/dbraw/zinc/87/19/62/563871962.db2.gz	RLFCTBSMTWGMNX-UBKPWBPPSA-N	-1	0	310.136	4.178	40	30		DIEBRM
CC(C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2	ZINC000033368634	563885282	/nfs/dbraw/zinc/88/52/82/563885282.db2.gz	UAZRHHCHUYOJQV-RBZFPXEDSA-N	-1	0	314.425	4.305	40	30	biogenic,in-vitro	DIEBRM
C=C[C@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@]3(C(=O)[O-])[C@H]2CC1	ZINC000252515887	563916706	/nfs/dbraw/zinc/91/67/06/563916706.db2.gz	OIJYUWXHFCYHAW-ZXUOCUECSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
CCOc1cc(/C=N/c2ccc(C)cc2C)cc([N+](=O)[O-])c1[O-]	ZINC000006959009	563921797	/nfs/dbraw/zinc/92/17/97/563921797.db2.gz	NAQKEPSPWMXAKN-VCHYOVAHSA-N	-1	0	314.341	4.067	40	30		DIEBRM
CCOc1cc(/C=N/c2cccc(C)c2C)cc([N+](=O)[O-])c1[O-]	ZINC000006959015	563921830	/nfs/dbraw/zinc/92/18/30/563921830.db2.gz	JWPJQCBDKHEMKI-VCHYOVAHSA-N	-1	0	314.341	4.067	40	30		DIEBRM
N=C1SC(=Cc2ccc(Cl)cc2)C([O-])=C1c1nccs1	ZINC000137822911	563924600	/nfs/dbraw/zinc/92/46/00/563924600.db2.gz	QYGHHOGJFUFDOL-AAZDMDIYSA-N	-1	0	320.826	4.214	40	30		DIEBRM
N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Cl)ccc1[O-]	ZINC000408980447	563960553	/nfs/dbraw/zinc/96/05/53/563960553.db2.gz	QZQPJFGMCIIUJL-UHFFFAOYSA-N	-1	0	321.767	4.228	40	30		DIEBRM
CCCCCCCCCC(=O)Nc1ccc(O)cc1C(=O)[O-]	ZINC000104901718	1041265482	/nfs/dbraw/zinc/26/54/82/1041265482.db2.gz	LIZGMDRSCIIQFH-UHFFFAOYSA-N	-1	0	307.390	4.170	40	30		DIEBRM
C=C[C@@]1(C)C[C@@H]2CC[C@@H]3[C@@](C)(CCC[C@]3(C)C(=O)[O-])C2=CC1=O	ZINC000072320549	191120482	/nfs/dbraw/zinc/12/04/82/191120482.db2.gz	VNOMXNULTAUIDL-MXOMYUGUSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
O=C(/C=C/c1ccccc1)c1cc(Br)ccc1[O-]	ZINC000004277065	181091741	/nfs/dbraw/zinc/09/17/41/181091741.db2.gz	JPVAYWFGQZDOGG-SOFGYWHQSA-N	-1	0	303.155	4.051	40	30		DIEBRM
CC1=C/C(=N/OCC(=O)[O-])C[C@H](c2ccc(C(C)C)cc2)C1	ZINC000005757544	181280707	/nfs/dbraw/zinc/28/07/07/181280707.db2.gz	YGNVPFIQWFVWQL-CWFNNOHCSA-N	-1	0	301.386	4.091	40	30		DIEBRM
CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c([O-])cc1O	ZINC000005854640	181290039	/nfs/dbraw/zinc/29/00/39/181290039.db2.gz	BLZGPHNVMRXDCB-UXBLZVDNSA-N	-1	0	324.376	4.208	40	30	biogenic,in-vitro	DIEBRM
Cc1ccc(C(=O)[O-])cc1/N=C/c1ccc(N2CCCC2)c(C)c1	ZINC000059104763	257217089	/nfs/dbraw/zinc/21/70/89/257217089.db2.gz	DAGTXPGLHCBLEX-FYJGNVAPSA-N	-1	0	322.408	4.352	40	30		DIEBRM
CCOc1ccc(Cl)cc1/C=N/c1ccc(C(=O)[O-])cc1	ZINC000409105601	257222666	/nfs/dbraw/zinc/22/26/66/257222666.db2.gz	IYJJJRUVFYAGKG-VCHYOVAHSA-N	-1	0	303.745	4.188	40	30		DIEBRM
Cc1ccc(C(=O)[O-])cc1/N=C\c1ccc(N2CCCC2)cc1	ZINC000408959524	257225203	/nfs/dbraw/zinc/22/52/03/257225203.db2.gz	AIFIIYLKPNFHLS-MOSHPQCFSA-N	-1	0	308.381	4.044	40	30		DIEBRM
Cc1cc(/C=N\c2cccc(C(=O)[O-])c2)ccc1N1CCCC1	ZINC000408851163	257225866	/nfs/dbraw/zinc/22/58/66/257225866.db2.gz	VSGZOMFOEZCBGO-MOSHPQCFSA-N	-1	0	308.381	4.044	40	30		DIEBRM
C#CCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)[O-]	ZINC000299817358	337383750	/nfs/dbraw/zinc/38/37/50/337383750.db2.gz	YNUPBNFKEDXDHP-LQWMCKPYSA-N	-1	0	316.441	4.411	40	30	in-vitro	DIEBRM
O=C([O-])c1ccc(O)c(/C=N/c2cccc(Cl)c2Cl)c1	ZINC000001435293	563283481	/nfs/dbraw/zinc/28/34/81/563283481.db2.gz	BLGRHRKAYFLKJJ-REZTVBANSA-N	-1	0	310.136	4.148	40	30		DIEBRM
O=C([O-])c1ccccc1/C=C1\Cc2ccc3c(c2C1=O)CCCC3	ZINC000001645344	563289367	/nfs/dbraw/zinc/28/93/67/563289367.db2.gz	WDMAPQIACQSCRU-LFIBNONCSA-N	-1	0	318.372	4.086	40	30		DIEBRM
Cc1ccc([C@@](C)(c2ccccc2)[C@@](C)(CC=O)CC(=O)[O-])cc1	ZINC000001697519	563292132	/nfs/dbraw/zinc/29/21/32/563292132.db2.gz	FZEBISUMOGVKAS-LEWJYISDSA-N	-1	0	324.420	4.371	40	30		DIEBRM
C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2CC1	ZINC000035465801	563335931	/nfs/dbraw/zinc/33/59/31/563335931.db2.gz	PLKOJNUQWAKPNC-BAIJGVNGSA-N	-1	0	318.457	4.177	40	30	biogenic,in-man	DIEBRM
CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccc(O)cc3)ccc2O1	ZINC000014557836	563568279	/nfs/dbraw/zinc/56/82/79/563568279.db2.gz	IQHPDUUSMBMDGN-WEVVVXLNSA-N	-1	0	322.360	4.178	40	30	biogenic,in-vivo	DIEBRM
O/N=C1/CCCCCC[C@@H]1SC(=S)[N-]C1CCCCC1	ZINC000005374655	181235880	/nfs/dbraw/zinc/23/58/80/181235880.db2.gz	RSDHNGVQLBFNLT-ZSRMJVKVSA-N	-1	0	314.520	4.480	40	30		DIEBRM
CC1(C)C/C(=C\c2cc([O-])ccc2[N+](=O)[O-])C(=O)c2ccccc21	ZINC000061953001	256541652	/nfs/dbraw/zinc/54/16/52/256541652.db2.gz	GIPGVHKNQXFWAC-UKTHLTGXSA-N	-1	0	323.348	4.248	40	30		DIEBRM
Cc1ccc(/N=C/c2cc(Cl)ccc2OCC(=O)[O-])cc1C	ZINC000409217419	257220458	/nfs/dbraw/zinc/22/04/58/257220458.db2.gz	UMAGWXSHBHYSBC-DJKKODMXSA-N	-1	0	317.772	4.171	40	30		DIEBRM
Cc1ccc(/N=C/c2cccn2-c2ccc(C(=O)[O-])cc2)cc1	ZINC000409236595	257220751	/nfs/dbraw/zinc/22/07/51/257220751.db2.gz	SEIAROBGZAJKMZ-DEDYPNTBSA-N	-1	0	304.349	4.235	40	30		DIEBRM
Cc1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cccc1C(=O)[O-]	ZINC000409069259	257223276	/nfs/dbraw/zinc/22/32/76/257223276.db2.gz	IFVFVNREZPOSOY-CAOOACKPSA-N	-1	0	318.716	4.005	40	30		DIEBRM
Cc1cc(N2CCCC2)ccc1/C=N/c1cccc(C(=O)[O-])c1	ZINC000408961395	257225220	/nfs/dbraw/zinc/22/52/20/257225220.db2.gz	SMZDPPIXCHJEDI-DEDYPNTBSA-N	-1	0	308.381	4.044	40	30		DIEBRM
Cc1cc(/N=C/c2cccn2-c2ccc(C(=O)[O-])cc2)ccc1F	ZINC000408938746	257225234	/nfs/dbraw/zinc/22/52/34/257225234.db2.gz	SCONBGPBTKQSGI-CIAFOILYSA-N	-1	0	322.339	4.374	40	30		DIEBRM
Cc1cc(N2CCCC2)ccc1/C=N\c1cc(C(=O)[O-])ccc1C	ZINC000408961361	257225240	/nfs/dbraw/zinc/22/52/40/257225240.db2.gz	SADRZFSZONEPSA-BKUYFWCQSA-N	-1	0	322.408	4.352	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\c2cccc(O)c2)o1	ZINC000408959526	257225335	/nfs/dbraw/zinc/22/53/35/257225335.db2.gz	AJAYXYZDRHRULD-JAIQZWGSSA-N	-1	0	321.332	4.409	40	30		DIEBRM
Cc1ccc(C(=O)[O-])cc1/N=C/c1ccc(N2CCCCC2)cc1	ZINC000408843830	257226107	/nfs/dbraw/zinc/22/61/07/257226107.db2.gz	FWXHQUSICUEOQP-KGENOOAVSA-N	-1	0	322.408	4.434	40	30		DIEBRM
Cc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2C(F)(F)F)c1[O-]	ZINC000016269569	563411556	/nfs/dbraw/zinc/41/15/56/563411556.db2.gz	DAJLEQOBLMGDHZ-UFWORHAWSA-N	-1	0	324.258	4.378	40	30		DIEBRM
CC1(C)C/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C(=O)c2ccccc21	ZINC000038212400	563460350	/nfs/dbraw/zinc/46/03/50/563460350.db2.gz	GIPGVHKNQXFWAC-LCYFTJDESA-N	-1	0	323.348	4.248	40	30		DIEBRM
CC(C)(C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000000345209	563607326	/nfs/dbraw/zinc/60/73/26/563607326.db2.gz	DKAWSFZJBGSFOS-VCHYOVAHSA-N	-1	0	314.341	4.054	40	30		DIEBRM
CC[C@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1	ZINC000013548817	563660292	/nfs/dbraw/zinc/66/02/92/563660292.db2.gz	FVDIWTPNMYNBKW-HPAYWCODSA-N	-1	0	314.341	4.270	40	30		DIEBRM
CC[C@@H](C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1	ZINC000013548814	563660328	/nfs/dbraw/zinc/66/03/28/563660328.db2.gz	FVDIWTPNMYNBKW-VDCVXVNISA-N	-1	0	314.341	4.270	40	30		DIEBRM
CC(C)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1	ZINC000059248499	563770734	/nfs/dbraw/zinc/77/07/34/563770734.db2.gz	WGLCBWXTWPLMOR-PVGUKEHMSA-N	-1	0	311.381	4.413	40	30		DIEBRM
Cc1ccc(C(=O)[O-])cc1/N=C/c1cccn1-c1ccccc1	ZINC000059679000	563772262	/nfs/dbraw/zinc/77/22/62/563772262.db2.gz	ITJYQKJTQQHMBW-DEDYPNTBSA-N	-1	0	304.349	4.235	40	30		DIEBRM
C=C[C@]1(C)C[C@@H]2CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)C2=CC1=O	ZINC000230107120	563941636	/nfs/dbraw/zinc/94/16/36/563941636.db2.gz	VNOMXNULTAUIDL-DXDKRLHISA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
CCCCCCCC[C@@H]1O[C@@H]1[C@@H](O)CCCCCCC(=O)[O-]	ZINC000143160616	565200058	/nfs/dbraw/zinc/20/00/58/565200058.db2.gz	GQEOLYBERRZZCE-XYJFISCASA-N	-1	0	314.466	4.291	40	30	biogenic,in-vitro	DIEBRM
O=C(C=CNc1cccc(C(F)(F)F)c1)c1ccccc1[O-]	ZINC000101635271	568418026	/nfs/dbraw/zinc/41/80/26/568418026.db2.gz	LBXVBTZVDGKBLB-CMDGGOBGSA-N	-1	0	307.271	4.220	40	30		DIEBRM
CCCCCCOc1ccc(Br)cc1/C=N\O	ZINC000103836892	1041243041	/nfs/dbraw/zinc/24/30/41/1041243041.db2.gz	BKAJAPZFNGTZKI-GDNBJRDFSA-N	-1	0	300.196	4.216	40	30		DIEBRM
C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@@](C)(C(=O)[O-])CCC[C@]3(C)C2=CC1=O	ZINC000072320550	191120766	/nfs/dbraw/zinc/12/07/66/191120766.db2.gz	VNOMXNULTAUIDL-ADRVDLLCSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
C[C@@H](Oc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1)C(=O)[O-]	ZINC000039557386	257217540	/nfs/dbraw/zinc/21/75/40/257217540.db2.gz	HXQVXHSNJLYQLW-XTTRTJGBSA-N	-1	0	321.735	4.082	40	30		DIEBRM
Cc1cccc(/N=C/c2cc(Cl)ccc2OCC(=O)[O-])c1C	ZINC000409215888	257220681	/nfs/dbraw/zinc/22/06/81/257220681.db2.gz	GEKUWCNZPWWCMD-DJKKODMXSA-N	-1	0	317.772	4.171	40	30		DIEBRM
Cc1cc(/N=C/c2cccn2-c2cccc(C(=O)[O-])c2)ccc1F	ZINC000409108714	257222746	/nfs/dbraw/zinc/22/27/46/257222746.db2.gz	VOEDUPLRIQGFGP-CIAFOILYSA-N	-1	0	322.339	4.374	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000409074218	257223607	/nfs/dbraw/zinc/22/36/07/257223607.db2.gz	PKUMOTYJBYXSSE-CAOOACKPSA-N	-1	0	318.716	4.005	40	30		DIEBRM
Cc1c(/N=C\c2ccc(N3CCCC3)cc2)cccc1C(=O)[O-]	ZINC000408845598	257225822	/nfs/dbraw/zinc/22/58/22/257225822.db2.gz	GQYNPZJHKGUZFO-MOSHPQCFSA-N	-1	0	308.381	4.044	40	30		DIEBRM
O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2/C=N/[O-])cc1	ZINC000011893022	333083483	/nfs/dbraw/zinc/08/34/83/333083483.db2.gz	QOVMWOXDEBRZMN-YBFXNURJSA-N	-1	0	322.320	4.135	40	30		DIEBRM
O=[N+]([O-])c1ccc(OCc2cccc3ccccc32)c(/C=N\[O-])c1	ZINC000216854123	336390545	/nfs/dbraw/zinc/39/05/45/336390545.db2.gz	IQVDHVIDURBOIB-ODLFYWEKSA-N	-1	0	322.320	4.135	40	30		DIEBRM
CCCCCCCC[C@@H]1O[C@@H]1[C@H](O)CCCCCCC(=O)[O-]	ZINC000200064625	563635076	/nfs/dbraw/zinc/63/50/76/563635076.db2.gz	GQEOLYBERRZZCE-SOLBZPMBSA-N	-1	0	314.466	4.291	40	30	biogenic,in-vitro	DIEBRM
O=C(/C=C/c1ccc2ccccc2n1)c1cc(Cl)ccc1[O-]	ZINC000013154278	563379375	/nfs/dbraw/zinc/37/93/75/563379375.db2.gz	MOGBASXXMDTQMD-CSKARUKUSA-N	-1	0	309.752	4.490	40	30		DIEBRM
CCC(=O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)[O-]	ZINC000015121776	563556999	/nfs/dbraw/zinc/55/69/99/563556999.db2.gz	PQPRTPXWQQQKJC-KDXRDGMUSA-N	-1	0	306.402	4.019	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1c(O)ccc2ccccc21	ZINC000000345503	563607421	/nfs/dbraw/zinc/60/74/21/563607421.db2.gz	HCGGUBXKKWXERU-RGVLZGJSSA-N	-1	0	305.333	4.303	40	30		DIEBRM
CCc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1	ZINC000001302455	563620476	/nfs/dbraw/zinc/62/04/76/563620476.db2.gz	AWSSWYVBDWKJLL-UNOMPAQXSA-N	-1	0	322.437	4.361	40	30		DIEBRM
CSc1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)[O-])cc1	ZINC000059250215	563771167	/nfs/dbraw/zinc/77/11/67/563771167.db2.gz	PPJGJHYXGVHZAW-HWQJWEFDSA-N	-1	0	315.394	4.011	40	30		DIEBRM
CCn1c2ccccc2c([O-])c(/C(C)=N/c2ccc(C)cc2)c1=O	ZINC000101513748	563850749	/nfs/dbraw/zinc/85/07/49/563850749.db2.gz	QYHRQJGYUCCNPD-KGENOOAVSA-N	-1	0	320.392	4.176	40	30		DIEBRM
N=C1SC(=Cc2ccc(Cl)cc2)C([O-])=C1c1nccs1	ZINC000107595147	563924616	/nfs/dbraw/zinc/92/46/16/563924616.db2.gz	QYGHHOGJFUFDOL-YHXJBOQGSA-N	-1	0	320.826	4.214	40	30		DIEBRM
C=C[C@]1(C)C[C@@H]2CC[C@H]3[C@@](C)(CCC[C@]3(C)C(=O)[O-])C2=CC1=O	ZINC000229774781	201848791	/nfs/dbraw/zinc/84/87/91/201848791.db2.gz	VNOMXNULTAUIDL-DSJQBLMGSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
O=C([O-])C#CC1=CCC(c2ccccc2)(c2ccccc2)CC1	ZINC000003844262	181048512	/nfs/dbraw/zinc/04/85/12/181048512.db2.gz	UHEWXZCRVGIAGV-UHFFFAOYSA-N	-1	0	302.373	4.171	40	30		DIEBRM
CC(C)(C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])c(O)c1	ZINC000005726734	181277211	/nfs/dbraw/zinc/27/72/11/181277211.db2.gz	DMJCLBUUEWHLAA-VCHYOVAHSA-N	-1	0	314.341	4.054	40	30		DIEBRM
CC(C)O/N=C/c1cc([N-]C(=S)OC(C)C)ccc1Cl	ZINC000005732734	181278562	/nfs/dbraw/zinc/27/85/62/181278562.db2.gz	PAALNFGWMCOSOL-LZYBPNLTSA-N	-1	0	314.838	4.221	40	30		DIEBRM
Cc1cccc(C)c1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000016349926	182042025	/nfs/dbraw/zinc/04/20/25/182042025.db2.gz	JTRWSGYYXKEGBW-CAOOACKPSA-N	-1	0	304.733	4.321	40	30		DIEBRM
O=C([O-])COc1c(Cl)cc(/C=N/c2ccccc2)cc1Cl	ZINC000409201095	257221131	/nfs/dbraw/zinc/22/11/31/257221131.db2.gz	LUCQDHSHJVPNDV-QGMBQPNBSA-N	-1	0	324.163	4.207	40	30		DIEBRM
[O-]/N=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1	ZINC000216769907	257230784	/nfs/dbraw/zinc/23/07/84/257230784.db2.gz	VYKBVVDCEXIPCW-MKMNVTDBSA-N	-1	0	300.539	4.171	40	30		DIEBRM
CC(=CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)[O-]	ZINC000013646795	563838969	/nfs/dbraw/zinc/83/89/69/563838969.db2.gz	HFQRIKISCRTEMT-UHFFFAOYSA-N	-1	0	300.741	4.221	40	30	in-vitro	DIEBRM
C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@H]2CC1	ZINC000253390052	574421224	/nfs/dbraw/zinc/42/12/24/574421224.db2.gz	PLKOJNUQWAKPNC-CJEFFJQMSA-N	-1	0	318.457	4.177	40	30	endogenous,in-man	DIEBRM
CCc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1	ZINC000001245483	563280325	/nfs/dbraw/zinc/28/03/25/563280325.db2.gz	RRCXQACXKILERL-PDGQHHTCSA-N	-1	0	314.458	4.433	40	30		DIEBRM
CC(=O)Nc1ccc(/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000100070193	563628792	/nfs/dbraw/zinc/62/87/92/563628792.db2.gz	RATQMDBHQOHFMZ-LSCVHKIXSA-N	-1	0	323.179	4.408	40	30		DIEBRM
CCc1ccccc1/N=C/c1ccc(OCC(=O)[O-])c(Cl)c1	ZINC000059250250	563770988	/nfs/dbraw/zinc/77/09/88/563770988.db2.gz	KVWUFSJLRHIDGH-VXLYETTFSA-N	-1	0	317.772	4.116	40	30		DIEBRM
C=C[C@@]1(C)C[C@@H]2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)C2=CC1=O	ZINC000072320548	191121350	/nfs/dbraw/zinc/12/13/50/191121350.db2.gz	VNOMXNULTAUIDL-MQLHOLDLSA-N	-1	0	316.441	4.385	40	30	biogenic,in-vitro	DIEBRM
CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2[O-])cc1	ZINC000004366261	181102768	/nfs/dbraw/zinc/10/27/68/181102768.db2.gz	ZTYHXBUDOSNOCB-WEVVVXLNSA-N	-1	0	301.773	4.008	40	30		DIEBRM
O/N=C1/CCCCCC[C@H]1SC(=S)[N-]C1CCCCC1	ZINC000005374634	181235699	/nfs/dbraw/zinc/23/56/99/181235699.db2.gz	RSDHNGVQLBFNLT-CPZHOGDASA-N	-1	0	314.520	4.480	40	30		DIEBRM
Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(C)c2)cc1	ZINC000019850068	182157640	/nfs/dbraw/zinc/15/76/40/182157640.db2.gz	ZCBFWVNDZFRMNH-WQRHYEAKSA-N	-1	0	308.410	4.107	40	30		DIEBRM
COc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-]	ZINC000100287213	193797975	/nfs/dbraw/zinc/79/79/75/193797975.db2.gz	YIFRXUBQZVCNPN-QGMBQPNBSA-N	-1	0	324.163	4.451	40	30		DIEBRM
C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1	ZINC000035465806	182776858	/nfs/dbraw/zinc/77/68/58/182776858.db2.gz	PLKOJNUQWAKPNC-ZWDFGCBGSA-N	-1	0	318.457	4.177	40	30	biogenic,in-man	DIEBRM
O=C([O-])c1ccc(-n2cccc2/C=N/c2cccc(F)c2)cc1	ZINC000409239267	257220690	/nfs/dbraw/zinc/22/06/90/257220690.db2.gz	MIWUWLKUJZXVEV-UDWIEESQSA-N	-1	0	308.312	4.065	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl	ZINC000409102794	257222837	/nfs/dbraw/zinc/22/28/37/257222837.db2.gz	UDKMLIUGFRHPEK-CAOOACKPSA-N	-1	0	318.716	4.005	40	30		DIEBRM
Cc1ccccc1/N=C\c1cccn1-c1cccc(C(=O)[O-])c1	ZINC000409107256	257222918	/nfs/dbraw/zinc/22/29/18/257222918.db2.gz	QGKYFSJSVTYJNT-MOSHPQCFSA-N	-1	0	304.349	4.235	40	30		DIEBRM
N#Cc1ccc(-c2ccc(/C=N/c3cccc(C(=O)[O-])c3)o2)cc1	ZINC000409021878	257224183	/nfs/dbraw/zinc/22/41/83/257224183.db2.gz	CYKBOSXCLSEEHV-CIAFOILYSA-N	-1	0	316.316	4.267	40	30		DIEBRM
Cc1ccc(C)c(/N=C\c2ccc(OCC(=O)[O-])c(Cl)c2)c1	ZINC000408842707	257226399	/nfs/dbraw/zinc/22/63/99/257226399.db2.gz	CBGUNRQLWIMUPZ-OCKHKDLRSA-N	-1	0	317.772	4.171	40	30		DIEBRM
CCCCCCCCCCCC(=O)C1=C([O-])[C@@H](O)CCC1=O	ZINC000073242208	519981077	/nfs/dbraw/zinc/98/10/77/519981077.db2.gz	NLHWOBKQPQYJKY-INIZCTEOSA-N	-1	0	310.434	4.012	40	30		DIEBRM
CCCCC[C@@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)[O-]	ZINC000033820429	520296663	/nfs/dbraw/zinc/29/66/63/520296663.db2.gz	RCMABBHQYMBYKV-LHMZYYNSSA-N	-1	0	310.434	4.275	40	30	endogenous,in-man	DIEBRM
CC(=CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)[O-]	ZINC000031983702	563857720	/nfs/dbraw/zinc/85/77/20/563857720.db2.gz	HJWLWNLAIBFKDO-UHFFFAOYSA-N	-1	0	300.741	4.221	40	30	in-man	DIEBRM
Fc1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1	ZINC000001261533	563280671	/nfs/dbraw/zinc/28/06/71/563280671.db2.gz	NUBVSCDGQJXYPC-YVLHZVERSA-N	-1	0	304.394	4.010	40	30		DIEBRM
CN(C)c1ccc(/C=C\C(=O)c2cc(Cl)ccc2[O-])cc1	ZINC000008581435	563348124	/nfs/dbraw/zinc/34/81/24/563348124.db2.gz	ZTYHXBUDOSNOCB-UITAMQMPSA-N	-1	0	301.773	4.008	40	30		DIEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N\c2ccc(Cl)c(Cl)c2)c1	ZINC000033246334	563444876	/nfs/dbraw/zinc/44/48/76/563444876.db2.gz	HTIISGMTWVEDGR-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
N=C1SC(=Cc2ccccc2Cl)C([O-])=C1c1nccs1	ZINC000136465535	563616159	/nfs/dbraw/zinc/61/61/59/563616159.db2.gz	JDDCZOAVLWSMPO-AAZDMDIYSA-N	-1	0	320.826	4.214	40	30		DIEBRM
C=C(C)[C@@H]1Cc2c(c(C(=O)[O-])c(CCCCC)cc2OC)O1	ZINC000049180965	563700990	/nfs/dbraw/zinc/70/09/90/563700990.db2.gz	ZGQOYZAYPNQWHQ-AWEZNQCLSA-N	-1	0	304.386	4.006	40	30	biogenic,in-vitro	DIEBRM
Cc1c(/C=N/c2cc(C(=O)[O-])ccc2C)c2ccccc2n1C	ZINC000059249191	563770902	/nfs/dbraw/zinc/77/09/02/563770902.db2.gz	XHQWKTZMDLLWQW-RGVLZGJSSA-N	-1	0	306.365	4.244	40	30		DIEBRM
CC(C)c1ccc(/N=C/c2ccc(O[C@H](C)C(=O)[O-])cc2)cc1	ZINC000059248501	563770937	/nfs/dbraw/zinc/77/09/37/563770937.db2.gz	WGLCBWXTWPLMOR-MQMKENTISA-N	-1	0	311.381	4.413	40	30		DIEBRM
O=[N+]([O-])c1cc(/C=N\c2ccc3c4c(cccc42)CC3)ccc1[O-]	ZINC000059520206	563772558	/nfs/dbraw/zinc/77/25/58/563772558.db2.gz	SALDQLUDNGJDLE-JAIQZWGSSA-N	-1	0	318.332	4.303	40	30		DIEBRM
Cc1c(/N=C/c2ccc(N3CCCCC3)cc2)cccc1C(=O)[O-]	ZINC000146446266	563924599	/nfs/dbraw/zinc/92/45/99/563924599.db2.gz	VBECKDFWHLSHFG-KGENOOAVSA-N	-1	0	322.408	4.434	40	30		DIEBRM
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C)c(Cl)c2)c1[O-]	ZINC000016312696	182039463	/nfs/dbraw/zinc/03/94/63/182039463.db2.gz	PZDZZODIGNUDCJ-CAOOACKPSA-N	-1	0	320.732	4.021	40	30		DIEBRM
Cc1ccc(C(=O)[O-])c(/C=C2/Cc3cc(C)cc(C)c3C2=O)c1	ZINC000016958825	182066631	/nfs/dbraw/zinc/06/66/31/182066631.db2.gz	COEZTYQQCMDKPE-SXGWCWSVSA-N	-1	0	306.361	4.132	40	30		DIEBRM
O=[N+]([O-])c1ccc2c(c1)/C(=N\[O-])c1cc(Cl)c(Cl)cc1-2	ZINC000022241206	182315358	/nfs/dbraw/zinc/31/53/58/182315358.db2.gz	RYQFXINIVCENDT-DTQAZKPQSA-N	-1	0	309.108	4.109	40	30		DIEBRM
CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Cl)c1[O-]	ZINC000409176634	257221406	/nfs/dbraw/zinc/22/14/06/257221406.db2.gz	TZABOUIHDXLKDV-UFWORHAWSA-N	-1	0	318.760	4.276	40	30		DIEBRM
CCc1ccc(C(=O)C=CNc2ccc(C(=O)[O-])cc2C)cc1	ZINC000409182772	257221445	/nfs/dbraw/zinc/22/14/45/257221445.db2.gz	NVLQPKYWACDHNN-ZHACJKMWSA-N	-1	0	309.365	4.064	40	30		DIEBRM
CCOc1ccc(Cl)cc1/C=N/c1ccc(C(=O)[O-])cc1C	ZINC000409106375	257222953	/nfs/dbraw/zinc/22/29/53/257222953.db2.gz	RQCHFCZGADNINE-VXLYETTFSA-N	-1	0	317.772	4.496	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2ccc(O)cc2)o1	ZINC000408961956	257225178	/nfs/dbraw/zinc/22/51/78/257225178.db2.gz	VZHQZFCHAAYLSI-RGVLZGJSSA-N	-1	0	321.332	4.409	40	30		DIEBRM
Cc1cc(N2CCCC2)ccc1/C=N/c1cccc(C(=O)[O-])c1C	ZINC000408960811	257225250	/nfs/dbraw/zinc/22/52/50/257225250.db2.gz	OGZHRQWWGOJJIK-FYJGNVAPSA-N	-1	0	322.408	4.352	40	30		DIEBRM
CCc1ccccc1/N=C/c1cccn1-c1ccc(C(=O)[O-])cc1	ZINC000408935186	257225591	/nfs/dbraw/zinc/22/55/91/257225591.db2.gz	MVOLURGOQQOHKM-KGENOOAVSA-N	-1	0	318.376	4.489	40	30		DIEBRM
O=[N+]([O-])c1cc(/C=N\c2cccc(Cl)c2Cl)ccc1[O-]	ZINC000408904779	257225956	/nfs/dbraw/zinc/22/59/56/257225956.db2.gz	ONCAKDKBVICNMG-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
Cc1ccc(/N=C\c2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1Cl	ZINC000408859946	257226396	/nfs/dbraw/zinc/22/63/96/257226396.db2.gz	VZJNYASBNGDDRA-ZTPSMGMTSA-N	-1	0	317.772	4.251	40	30		DIEBRM
O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)c(Cl)c2)c1[O-]	ZINC000103300855	563636082	/nfs/dbraw/zinc/63/60/82/563636082.db2.gz	FKZGJMZKVZVWQK-APSNUPSMSA-N	-1	0	311.124	4.358	40	30		DIEBRM
O=C(C=C([O-])C(F)(F)F)c1ccc(OCc2ccccc2)cc1	ZINC000103560353	563636418	/nfs/dbraw/zinc/63/64/18/563636418.db2.gz	AMPMCCBIQDKOQE-YBEGLDIGSA-N	-1	0	322.282	4.453	40	30		DIEBRM
Cc1c(Cl)cccc1/N=C/c1ccc(O[C@H](C)C(=O)[O-])cc1	ZINC000059248381	563770939	/nfs/dbraw/zinc/77/09/39/563770939.db2.gz	SYOWQUFGTGGJDM-AINDZBIGSA-N	-1	0	317.772	4.251	40	30		DIEBRM
Cc1c(Cl)cccc1/N=C/c1ccc(O[C@@H](C)C(=O)[O-])cc1	ZINC000059248379	563771012	/nfs/dbraw/zinc/77/10/12/563771012.db2.gz	SYOWQUFGTGGJDM-NJDFMEINSA-N	-1	0	317.772	4.251	40	30		DIEBRM
CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc([N+](=O)[O-])c1[O-]	ZINC000006958990	563921800	/nfs/dbraw/zinc/92/18/00/563921800.db2.gz	ZERXDIHZAYGRIV-VCHYOVAHSA-N	-1	0	314.341	4.067	40	30		DIEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc(N2CCCCC2)cc1	ZINC000164738104	563924613	/nfs/dbraw/zinc/92/46/13/563924613.db2.gz	WRSGCZQNGBROQF-KGENOOAVSA-N	-1	0	322.408	4.434	40	30		DIEBRM
CCCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1[O-]	ZINC000001563295	568412148	/nfs/dbraw/zinc/41/21/48/568412148.db2.gz	ZVGSUPBEOIKYOP-UHFFFAOYSA-N	-1	0	306.402	4.299	40	30		DIEBRM
C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1	ZINC000033831854	574414116	/nfs/dbraw/zinc/41/41/16/574414116.db2.gz	PLKOJNUQWAKPNC-CWQWKTJFSA-N	-1	0	318.457	4.177	40	30	endogenous,in-man	DIEBRM