smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(/N=C/c2ccc([O-])c(Br)c2)cc1C	ZINC000005546597	181255296	/nfs/dbraw/zinc/25/52/96/181255296.db2.gz	UYKGFAUQCPPLDL-RQZCQDPDSA-N	-1	0	304.187	4.522	40	30		DJEBRM
CCCCCCCCCCCC(=O)NCCCCCC(=O)[O-]	ZINC000100921887	256566134	/nfs/dbraw/zinc/56/61/34/256566134.db2.gz	SPCWGIMHYNOHIQ-UHFFFAOYSA-N	-1	0	313.482	4.669	40	30		DJEBRM
O=C([O-])c1cccc(/N=C/c2cccn2-c2ccc(Cl)cc2)c1	ZINC000408856301	257226130	/nfs/dbraw/zinc/22/61/30/257226130.db2.gz	JVTLVOKEOZAHMZ-UDWIEESQSA-N	-1	0	324.767	4.580	40	30		DJEBRM
C/C(=C\C(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000014446386	257215513	/nfs/dbraw/zinc/21/55/13/257215513.db2.gz	SLMFLTPPPXRYHP-IHUHHJLVSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CC1=C(CC[C@H](C)CC(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	ZINC000014619764	563910709	/nfs/dbraw/zinc/91/07/09/563910709.db2.gz	BARZJLALPXZLMN-QKMWGZLOSA-N	-1	0	320.473	4.999	40	30	biogenic,in-vitro	DJEBRM
C=C1CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@]2(C)[C@H]1CC/C(C)=C\CO	ZINC000035458735	563335084	/nfs/dbraw/zinc/33/50/84/563335084.db2.gz	DOYKMKZYLAAOGH-OPAWTFRDSA-N	-1	0	320.473	4.569	40	30	biogenic,in-vitro	DJEBRM
C/C(=C\C(=O)[O-])CC[C@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)CC[C@@H]1C	ZINC000035465089	563452696	/nfs/dbraw/zinc/45/26/96/563452696.db2.gz	SLMFLTPPPXRYHP-QJRHQYKSSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCCCC[C@H](C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000100685659	563552807	/nfs/dbraw/zinc/55/28/07/563552807.db2.gz	YNBCGOASIORCRW-ZDUSSCGKSA-N	-1	0	300.398	4.874	40	30		DJEBRM
[O-]/N=C(C(=N/c1ccccc1)\c1ccccc1)/c1ccccc1	ZINC000104110520	563562440	/nfs/dbraw/zinc/56/24/40/563562440.db2.gz	MRBGKLCHXYUXAZ-WRBBJXAJSA-N	-1	0	300.361	4.686	40	30		DJEBRM
CC1=CC(=O)C[C@H]2[C@](C)(CC[C@H](C)CC(=O)[O-])[C@@H](C)CC[C@]12C	ZINC000105420419	563676725	/nfs/dbraw/zinc/67/67/25/563676725.db2.gz	RNWHJFUXZQBBLK-RJISSLQISA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
Cc1cccc2cc(/C=C/C(=O)c3ccccc3[O-])c(Cl)nc12	ZINC000005943108	181299394	/nfs/dbraw/zinc/29/93/94/181299394.db2.gz	DIDJAJFPKOCEHS-MDZDMXLPSA-N	-1	0	323.779	4.798	40	30		DJEBRM
CC(/C=C/C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C\C(=O)[O-]	ZINC000022061777	182307108	/nfs/dbraw/zinc/30/71/08/182307108.db2.gz	GGCUJPCCTQNTJF-NAXRMXIQSA-N	-1	0	314.425	4.782	40	30	in-vitro	DJEBRM
Cc1ccc(Cl)cc1/N=C/c1ccc([O-])c(Br)c1	ZINC000409215646	257220453	/nfs/dbraw/zinc/22/04/53/257220453.db2.gz	CURRQWNFMCWXCK-CAOOACKPSA-N	-1	0	324.605	4.867	40	30		DJEBRM
Cc1ccc(C)c(/N=C\c2cccn2-c2ccc(C(=O)[O-])cc2)c1	ZINC000409232396	257220473	/nfs/dbraw/zinc/22/04/73/257220473.db2.gz	ORRRKHSGGSIQLY-BKUYFWCQSA-N	-1	0	318.376	4.543	40	30		DJEBRM
Cc1ccc(/N=C\c2cccn2-c2ccc(C(=O)[O-])cc2)c(C)c1	ZINC000409239352	257220654	/nfs/dbraw/zinc/22/06/54/257220654.db2.gz	PNZVMTYJWONHRU-BKUYFWCQSA-N	-1	0	318.376	4.543	40	30		DJEBRM
O=C([O-])c1cccc(-n2cccc2/C=N/c2cccc(Cl)c2)c1	ZINC000409102940	257222867	/nfs/dbraw/zinc/22/28/67/257222867.db2.gz	UTSVRMWBMAJPGO-UDWIEESQSA-N	-1	0	324.767	4.580	40	30		DJEBRM
Cc1ccc(/N=C\c2cccn2-c2cccc(C(=O)[O-])c2)c(C)c1	ZINC000409104809	257223101	/nfs/dbraw/zinc/22/31/01/257223101.db2.gz	IMCAGBJOTALPIG-BKUYFWCQSA-N	-1	0	318.376	4.543	40	30		DJEBRM
O=C([O-])c1cccc(/N=C/c2ccc(-c3cccc(F)c3)o2)c1	ZINC000409011861	257224327	/nfs/dbraw/zinc/22/43/27/257224327.db2.gz	OPIQPRPPWHSWDK-RGVLZGJSSA-N	-1	0	309.296	4.535	40	30		DJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/Cc2ccccc2)o1	ZINC000408960747	257225113	/nfs/dbraw/zinc/22/51/13/257225113.db2.gz	ILRFUXIZNYXMPR-FYJGNVAPSA-N	-1	0	319.360	4.572	40	30		DJEBRM
[O-]/N=C/c1c(OCc2ccccc2Cl)ccc2ccccc21	ZINC000011962384	333088686	/nfs/dbraw/zinc/08/86/86/333088686.db2.gz	XHCHDAZESLTIEV-RGVLZGJSSA-N	-1	0	311.768	4.880	40	30		DJEBRM
CCCC/C=C/C=C1\C(=O)C=C[C@H]1C/C=C\CCCC(=O)[O-]	ZINC000027642654	519886897	/nfs/dbraw/zinc/88/68/97/519886897.db2.gz	INEIMIXCEXXGGJ-YXTOYQRJSA-N	-1	0	302.414	4.616	40	30	in-vitro	DJEBRM
CC(CC(=O)C=C([O-])c1ccccc1)=Nc1ccc(Cl)cc1	ZINC000100478305	563551037	/nfs/dbraw/zinc/55/10/37/563551037.db2.gz	REGQHMXYKZEPGI-DEDYPNTBSA-N	-1	0	313.784	4.665	40	30		DJEBRM
[O-]/N=C(C(=N\c1ccccc1)\c1ccccc1)/c1ccccc1	ZINC000104110517	563562376	/nfs/dbraw/zinc/56/23/76/563562376.db2.gz	MRBGKLCHXYUXAZ-FHGBILNFSA-N	-1	0	300.361	4.686	40	30		DJEBRM
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)[O-]	ZINC000036378961	563897045	/nfs/dbraw/zinc/89/70/45/563897045.db2.gz	JJGYRVZPUJUFTR-SECMTKEISA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)[O-]	ZINC000036378959	563897191	/nfs/dbraw/zinc/89/71/91/563897191.db2.gz	JJGYRVZPUJUFTR-JEOGCQQLSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
C/C(=C\C(=O)[O-])CCC1=C(C)C(=O)C[C@H]2C(C)(C)CCC[C@]12C	ZINC000036422526	563899254	/nfs/dbraw/zinc/89/92/54/563899254.db2.gz	MSLXIYYWGHOJNU-CJCBGBJDSA-N	-1	0	318.457	4.919	40	30	biogenic,in-vitro	DJEBRM
C=C1CCCC[C@H]1C(C(=O)[O-])(c1ccccc1)c1ccccc1	ZINC000001727323	180892244	/nfs/dbraw/zinc/89/22/44/180892244.db2.gz	UVUNHKAPLBKASW-LJQANCHMSA-N	-1	0	306.405	4.804	40	30		DJEBRM
Cc1ccc(-n2ccc(/C=N/c3cccc(C(=O)[O-])c3)c2)cc1C	ZINC000006966761	181429032	/nfs/dbraw/zinc/42/90/32/181429032.db2.gz	OTMBALIMDZVCCI-CIAFOILYSA-N	-1	0	318.376	4.543	40	30		DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000253389600	256615578	/nfs/dbraw/zinc/61/55/78/256615578.db2.gz	SLMFLTPPPXRYHP-LDGRXDDVSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
Cc1cccc(/N=C/c2ccc([O-])c(Br)c2)c1C	ZINC000409210584	257220495	/nfs/dbraw/zinc/22/04/95/257220495.db2.gz	LEITVNUVHVSCKV-RQZCQDPDSA-N	-1	0	304.187	4.522	40	30		DJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\c2ccccc2F)o1	ZINC000408963203	257225181	/nfs/dbraw/zinc/22/51/81/257225181.db2.gz	XWQITDGQLDTIMA-NHDPSOOVSA-N	-1	0	323.323	4.843	40	30		DJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\C2CCCCC2)o1	ZINC000408961823	257225192	/nfs/dbraw/zinc/22/51/92/257225192.db2.gz	OGAWUMZDKSNWDD-NDENLUEZSA-N	-1	0	311.381	4.705	40	30		DJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2ccccc2)o1	ZINC000408961975	257225282	/nfs/dbraw/zinc/22/52/82/257225282.db2.gz	WHAJVUIHZAIUAX-UDWIEESQSA-N	-1	0	305.333	4.704	40	30		DJEBRM
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccccc1	ZINC000408738352	257227033	/nfs/dbraw/zinc/22/70/33/257227033.db2.gz	KGCVZFFKWBCBEB-FYJGNVAPSA-N	-1	0	318.376	4.543	40	30		DJEBRM
C/C(=C\C(=O)[O-])CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000014446388	257215077	/nfs/dbraw/zinc/21/50/77/257215077.db2.gz	SLMFLTPPPXRYHP-WUDWQFNSSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCOc1ccc(/N=C/c2cc(Cl)c([O-])c(Cl)c2)cc1	ZINC000006962133	563335125	/nfs/dbraw/zinc/33/51/25/563335125.db2.gz	HIQNBBDZBDMBGH-GIJQJNRQSA-N	-1	0	310.180	4.848	40	30		DJEBRM
CC(C)=CCCC(C)=CCC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000017425591	563414581	/nfs/dbraw/zinc/41/45/81/563414581.db2.gz	WVKJMOFCZSHXHM-KAMYIIQDSA-N	-1	0	310.393	4.961	40	30		DJEBRM
CC(C)=CCCC(C)=CCC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000004878577	181167258	/nfs/dbraw/zinc/16/72/58/181167258.db2.gz	WVKJMOFCZSHXHM-SDNWHVSQSA-N	-1	0	310.393	4.961	40	30		DJEBRM
CCCC/C=N/c1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl	ZINC000005417574	181241414	/nfs/dbraw/zinc/24/14/14/181241414.db2.gz	OMLXTBVISYIROY-PJQLUOCWSA-N	-1	0	309.580	4.633	40	30		DJEBRM
[O-]/N=C(C(=N/c1ccccc1)/c1ccccc1)\c1ccccc1	ZINC000016927759	182065260	/nfs/dbraw/zinc/06/52/60/182065260.db2.gz	MRBGKLCHXYUXAZ-FLFKKZLDSA-N	-1	0	300.361	4.686	40	30		DJEBRM
O=C([O-])c1ccc(-n2cccc2/C=N/c2cccc(Cl)c2)cc1	ZINC000409221085	257220699	/nfs/dbraw/zinc/22/06/99/257220699.db2.gz	KRBKVPDCKLCPLG-UDWIEESQSA-N	-1	0	324.767	4.580	40	30		DJEBRM
O=C([O-])c1cc(/N=C\c2ccc(Cl)s2)ccc1Cl	ZINC000408966708	257225218	/nfs/dbraw/zinc/22/52/18/257225218.db2.gz	NRUOIUOJVXYCIK-UUASQNMZSA-N	-1	0	300.166	4.504	40	30		DJEBRM
CCCCCCCCSc1nc2ccccc2n1CC(=O)[O-]	ZINC000095686529	257272129	/nfs/dbraw/zinc/27/21/29/257272129.db2.gz	BSOOWTDAHRBHHF-UHFFFAOYSA-N	-1	0	320.458	4.574	40	30		DJEBRM
C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CC[C@H](C)CCO	ZINC000031166147	518664045	/nfs/dbraw/zinc/66/40/45/518664045.db2.gz	NSRKLZRKJJQJLD-AQSUADJNSA-N	-1	0	322.489	4.649	40	30	biogenic,in-vitro	DJEBRM
O=C([O-])c1ccc(/N=C/c2cccn2-c2ccccc2)cc1Cl	ZINC000059250399	563770840	/nfs/dbraw/zinc/77/08/40/563770840.db2.gz	AIKMUBQZRWEVID-UDWIEESQSA-N	-1	0	324.767	4.580	40	30		DJEBRM
O=C([O-])c1ccc(/N=C/c2cccn2-c2ccc(Cl)cc2)cc1	ZINC000059678846	563772285	/nfs/dbraw/zinc/77/22/85/563772285.db2.gz	RULHQIHYTKEJOJ-UDWIEESQSA-N	-1	0	324.767	4.580	40	30		DJEBRM
C=CCn1c(-c2ccc(C)cc2)cs/c1=N/c1cccc(O)c1	ZINC000103926593	563875601	/nfs/dbraw/zinc/87/56/01/563875601.db2.gz	CGMUTRPRDFHAOC-FMQUCBEESA-N	-1	0	322.433	4.649	40	30		DJEBRM
C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1C(=O)[O-]	ZINC000044362001	563878060	/nfs/dbraw/zinc/87/80/60/563878060.db2.gz	WZYZDHVPSZCEEP-DLBZAZTESA-N	-1	0	324.461	4.870	40	30		DJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2cccc(F)c2)o1	ZINC000408961269	257225188	/nfs/dbraw/zinc/22/51/88/257225188.db2.gz	MALONOCTSBOFNH-SRZZPIQSSA-N	-1	0	323.323	4.843	40	30		DJEBRM
O=C([O-])c1ccc(/N=C/c2ccc(Cl)s2)cc1Cl	ZINC000408966752	257225285	/nfs/dbraw/zinc/22/52/85/257225285.db2.gz	NXOLQZHDUNLJOG-GIDUJCDVSA-N	-1	0	300.166	4.504	40	30		DJEBRM
O=C([O-])c1ccc(/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1	ZINC000408908439	257226300	/nfs/dbraw/zinc/22/63/00/257226300.db2.gz	CMRZKQJRTOHRES-RGVLZGJSSA-N	-1	0	309.296	4.535	40	30		DJEBRM
C/C(=C/C(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]12	ZINC000035456295	518412370	/nfs/dbraw/zinc/41/23/70/518412370.db2.gz	SLMFLTPPPXRYHP-CDEKWUAPSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@H]1C	ZINC000067913391	563950489	/nfs/dbraw/zinc/95/04/89/563950489.db2.gz	WLZMZARRLMIMRW-NSBVLXCESA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
Cc1cc([N-]C(=S)SC(C)C)ccc1Br	ZINC000006484546	181345153	/nfs/dbraw/zinc/34/51/53/181345153.db2.gz	FYEQSFZOWCLDJX-UHFFFAOYSA-N	-1	0	304.278	4.816	40	30		DJEBRM
CC1=CC(=O)C[C@H]2[C@](C)(CC[C@@H](C)CC(=O)[O-])[C@@H](C)CC[C@]12C	ZINC000253387694	256615383	/nfs/dbraw/zinc/61/53/83/256615383.db2.gz	RNWHJFUXZQBBLK-ZHFSRMOBSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
Cc1ccc(-c2ccc(/C=N/Cc3ccccc3)o2)cc1C(=O)[O-]	ZINC000059104190	257217070	/nfs/dbraw/zinc/21/70/70/257217070.db2.gz	SQSHXIQZUNZFGP-FYJGNVAPSA-N	-1	0	319.360	4.572	40	30		DJEBRM
CC(/C=C/C=C(C)\C=C/C1=C(C)C(=O)CCC1(C)C)=C\C(=O)[O-]	ZINC000096014715	563531560	/nfs/dbraw/zinc/53/15/60/563531560.db2.gz	GGCUJPCCTQNTJF-ANCKHZHCSA-N	-1	0	314.425	4.782	40	30		DJEBRM
CC(CC(=O)C=C([O-])c1ccccc1)=Nc1ccc(Cl)cc1	ZINC000100478307	563550840	/nfs/dbraw/zinc/55/08/40/563550840.db2.gz	REGQHMXYKZEPGI-MOSHPQCFSA-N	-1	0	313.784	4.665	40	30		DJEBRM
O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1[O-]	ZINC000409097152	257222859	/nfs/dbraw/zinc/22/28/59/257222859.db2.gz	LQBHUTNWAIIDCA-DEDYPNTBSA-N	-1	0	318.332	4.718	40	30		DJEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc(-c2cccc(F)c2)o1	ZINC000409018475	257224011	/nfs/dbraw/zinc/22/40/11/257224011.db2.gz	HMCRHPZPSIQBPD-SRZZPIQSSA-N	-1	0	323.323	4.843	40	30		DJEBRM
O=[N+]([O-])c1cc(/C=N/c2ccc(-c3ccccc3)cc2)ccc1[O-]	ZINC000408961772	257225559	/nfs/dbraw/zinc/22/55/59/257225559.db2.gz	DWRUUUCZYBUSCW-DEDYPNTBSA-N	-1	0	318.332	4.718	40	30		DJEBRM
O=C([O-])c1cc(/N=C\c2cccn2-c2ccccc2)ccc1Cl	ZINC000408817833	257226641	/nfs/dbraw/zinc/22/66/41/257226641.db2.gz	OBTQDPIPBPXISE-NDENLUEZSA-N	-1	0	324.767	4.580	40	30		DJEBRM
C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@H]1C(=O)[O-]	ZINC000082133033	518659823	/nfs/dbraw/zinc/65/98/23/518659823.db2.gz	WZYZDHVPSZCEEP-SJORKVTESA-N	-1	0	324.461	4.870	40	30	biogenic,in-vitro	DJEBRM
CCCCCCCCCCC(=O)C=C([O-])c1c(O)cccc1O	ZINC000001616954	563288103	/nfs/dbraw/zinc/28/81/03/563288103.db2.gz	NCZAVPKHTDWZMN-UHFFFAOYSA-N	-1	0	320.429	4.771	40	30		DJEBRM
CCCCCCCCCCOC(=O)c1ccc(C(=O)[O-])cc1	ZINC000101005239	563555722	/nfs/dbraw/zinc/55/57/22/563555722.db2.gz	KLWXBSFFXLNEIN-UHFFFAOYSA-N	-1	0	306.402	4.682	40	30		DJEBRM
CCCCCCCCCC[C@@H](CC(=O)NCCCC)C(=O)[O-]	ZINC000102999147	563560774	/nfs/dbraw/zinc/56/07/74/563560774.db2.gz	DKKVCKKTUNKVHQ-INIZCTEOSA-N	-1	0	313.482	4.524	40	30		DJEBRM
CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000005554072	563623686	/nfs/dbraw/zinc/62/36/86/563623686.db2.gz	RNWHJFUXZQBBLK-IKWNAHHTSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
Cc1ccc(-n2ccc(/C=N/c3ccc(C(=O)[O-])cc3)c2)cc1C	ZINC000006966760	563822190	/nfs/dbraw/zinc/82/21/90/563822190.db2.gz	CSNYWLKRSQZNCI-CIAFOILYSA-N	-1	0	318.376	4.543	40	30		DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@@H]1C	ZINC000067913392	563950523	/nfs/dbraw/zinc/95/05/23/563950523.db2.gz	WLZMZARRLMIMRW-CIMNEUPZSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
C=C1CCCC[C@@H]1C(C(=O)[O-])(c1ccccc1)c1ccccc1	ZINC000005085516	181202521	/nfs/dbraw/zinc/20/25/21/181202521.db2.gz	UVUNHKAPLBKASW-IBGZPJMESA-N	-1	0	306.405	4.804	40	30		DJEBRM
CCCC(=O)Nc1ccc(/N=C/c2cc(Cl)ccc2O)cc1	ZINC000005501736	181250632	/nfs/dbraw/zinc/25/06/32/181250632.db2.gz	NSELRXNWPRWNHR-YBFXNURJSA-N	-1	0	316.788	4.535	40	30		DJEBRM
C=C1CC[C@H]2[C@](C)(C(=O)[O-])CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO	ZINC000035458733	182777157	/nfs/dbraw/zinc/77/71/57/182777157.db2.gz	DOYKMKZYLAAOGH-KNRCXJEASA-N	-1	0	320.473	4.569	40	30	biogenic,in-vitro	DJEBRM
Cc1ccc(/N=C/c2cccn2-c2cccc(C(=O)[O-])c2)cc1C	ZINC000409085542	257223671	/nfs/dbraw/zinc/22/36/71/257223671.db2.gz	DHJXXVDYFPRJRP-FYJGNVAPSA-N	-1	0	318.376	4.543	40	30		DJEBRM
C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CC/C(C)=C\CO	ZINC000031164265	518663954	/nfs/dbraw/zinc/66/39/54/518663954.db2.gz	DOYKMKZYLAAOGH-LKSSOPPLSA-N	-1	0	320.473	4.569	40	30	biogenic,in-vitro	DJEBRM
CCCCCC(=CN=Nc1nc(C)cc(=O)[n-]1)Cc1ccccc1	ZINC000008619307	519921479	/nfs/dbraw/zinc/92/14/79/519921479.db2.gz	PJLHLMWDNLVTGO-DVAGZOOOSA-N	-1	0	324.428	4.552	40	30		DJEBRM
CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC[C@H](C)CC(=O)[O-]	ZINC000031165855	520850788	/nfs/dbraw/zinc/85/07/88/520850788.db2.gz	RNWHJFUXZQBBLK-OXGZDOLPSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
S=c1[n-]nc(C2CCCCC2)n1N=Cc1ccc(Cl)cc1	ZINC000001308187	563281078	/nfs/dbraw/zinc/28/10/78/563281078.db2.gz	HUCLVAVFELXLDO-YVLHZVERSA-N	-1	0	320.849	4.524	40	30		DJEBRM
CCCCCC[C@@H](C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000008581191	563348071	/nfs/dbraw/zinc/34/80/71/563348071.db2.gz	YNBCGOASIORCRW-CYBMUJFWSA-N	-1	0	300.398	4.874	40	30		DJEBRM
CC(/C=C/C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(C)=C\C(=O)[O-]	ZINC000077312174	563509096	/nfs/dbraw/zinc/50/90/96/563509096.db2.gz	GGCUJPCCTQNTJF-VOYGUGQBSA-N	-1	0	314.425	4.782	40	30	in-vitro	DJEBRM
CC1=C(CC[C@@H](C)CC(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O	ZINC000014619765	563910719	/nfs/dbraw/zinc/91/07/19/563910719.db2.gz	BARZJLALPXZLMN-ASUYLVSUSA-N	-1	0	320.473	4.999	40	30	biogenic,in-vitro	DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@H]1C	ZINC000067913393	563950561	/nfs/dbraw/zinc/95/05/61/563950561.db2.gz	WLZMZARRLMIMRW-TWTWOXENSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCCCCCCCCCC(=O)C(=O)c1ccc(O)cc1[O-]	ZINC000001563294	568412272	/nfs/dbraw/zinc/41/22/72/568412272.db2.gz	YUOWXXUSJKVRHV-UHFFFAOYSA-N	-1	0	320.429	4.771	40	30		DJEBRM
CC(/C=C/C1=C(C)C(=O)CCC1(C)C)=C\C=C/C(C)=C\C(=O)[O-]	ZINC000005766354	181282436	/nfs/dbraw/zinc/28/24/36/181282436.db2.gz	GGCUJPCCTQNTJF-PZDNLKTBSA-N	-1	0	314.425	4.782	40	30		DJEBRM
C/C(=C\C(=O)[O-])CC[C@]1(C)[C@H]2CC(=O)C=C(C)[C@@]2(C)CC[C@@H]1C	ZINC000035465095	182776993	/nfs/dbraw/zinc/77/69/93/182776993.db2.gz	SLMFLTPPPXRYHP-PKDXUVDFSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCCCCCCCCOCCCC(=O)CCCC(=O)[O-]	ZINC000101673724	256570413	/nfs/dbraw/zinc/57/04/13/256570413.db2.gz	PNRKYRVAZPTIST-UHFFFAOYSA-N	-1	0	314.466	4.748	40	30		DJEBRM
O=C([O-])c1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2)cc1	ZINC000408932100	257225176	/nfs/dbraw/zinc/22/51/76/257225176.db2.gz	UBOLNYGZDZBNSV-NDENLUEZSA-N	-1	0	324.767	4.580	40	30		DJEBRM
O=C([O-])c1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1	ZINC000408618609	257229073	/nfs/dbraw/zinc/22/90/73/257229073.db2.gz	DPCCTTQHTRLWMR-ZRDIBKRKSA-N	-1	0	318.328	4.541	40	30		DJEBRM
O=C([O-])c1ccccc1-c1ccc(/C=C/C(=O)c2ccccc2)o1	ZINC000408617677	257229301	/nfs/dbraw/zinc/22/93/01/257229301.db2.gz	BDHHCLMKVZLHRC-ZRDIBKRKSA-N	-1	0	318.328	4.541	40	30		DJEBRM
CCCCCOc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1	ZINC000035586013	520251533	/nfs/dbraw/zinc/25/15/33/520251533.db2.gz	PRELFWFBDYLXLQ-XSFVSMFZSA-N	-1	0	311.381	4.704	40	30		DJEBRM
CC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(C)c1[O-]	ZINC000038179981	563422974	/nfs/dbraw/zinc/42/29/74/563422974.db2.gz	UTKYKIJOXJYCMV-ZGXHQARYSA-N	-1	0	312.369	4.873	40	30		DJEBRM
CCCCCCCCCCCCCC[C@@H](NC(C)=O)C(=O)[O-]	ZINC000100305177	563549480	/nfs/dbraw/zinc/54/94/80/563549480.db2.gz	QKSZWOKZJCYLBX-QGZVFWFLSA-N	-1	0	313.482	4.667	40	30		DJEBRM
CC1=C(CC[C@@H](C)CC(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O	ZINC000014619763	563910801	/nfs/dbraw/zinc/91/08/01/563910801.db2.gz	BARZJLALPXZLMN-YXKFXFPPSA-N	-1	0	320.473	4.999	40	30	biogenic,in-vitro	DJEBRM
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000253387692	563924999	/nfs/dbraw/zinc/92/49/99/563924999.db2.gz	RNWHJFUXZQBBLK-NRAVYYBTSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
CCCCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1[O-]	ZINC000001563301	568412154	/nfs/dbraw/zinc/41/21/54/568412154.db2.gz	CBQCOUNFNFEPAB-UHFFFAOYSA-N	-1	0	320.429	4.689	40	30		DJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2ccc(F)cc2)o1	ZINC000408963271	257225137	/nfs/dbraw/zinc/22/51/37/257225137.db2.gz	YPOTUYMPAZSOHL-SRZZPIQSSA-N	-1	0	323.323	4.843	40	30		DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)[C@H]2CC(=O)C=C(C)[C@@]2(C)CC[C@@H]1C	ZINC000035456300	518412933	/nfs/dbraw/zinc/41/29/33/518412933.db2.gz	SLMFLTPPPXRYHP-CAUMTLLSSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)CC[C@@H]1C	ZINC000035456291	518413062	/nfs/dbraw/zinc/41/30/62/518413062.db2.gz	SLMFLTPPPXRYHP-HIRDBEOISA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1	ZINC000035586005	520250016	/nfs/dbraw/zinc/25/00/16/520250016.db2.gz	PTCUEJDPJNUZOD-XSFVSMFZSA-N	-1	0	311.381	4.704	40	30		DJEBRM
CCCCCCCCCC[C@@H](Oc1ccc(O)cc1)C(=O)[O-]	ZINC000059608736	563479646	/nfs/dbraw/zinc/47/96/46/563479646.db2.gz	UOJDISRVTKZVEW-QGZVFWFLSA-N	-1	0	308.418	4.755	40	30		DJEBRM
CCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000100015774	563528348	/nfs/dbraw/zinc/52/83/48/563528348.db2.gz	INEIMIXCEXXGGJ-ABOXBGIPSA-N	-1	0	302.414	4.616	40	30	in-vitro	DJEBRM
CCCCCCCCCCCCCC[C@H](NC(C)=O)C(=O)[O-]	ZINC000100305174	563549562	/nfs/dbraw/zinc/54/95/62/563549562.db2.gz	QKSZWOKZJCYLBX-KRWDZBQOSA-N	-1	0	313.482	4.667	40	30		DJEBRM
Cc1cc(C(C)(C)C)cc(C)c1C([O-])=C(C#N)C(=O)C(C)(C)C	ZINC000101002328	563555331	/nfs/dbraw/zinc/55/53/31/563555331.db2.gz	XJWAYHHXRAWYEA-HNNXBMFYSA-N	-1	0	313.441	4.539	40	30		DJEBRM
CCCCCCCCCC[C@H](CC(=O)NCCCC)C(=O)[O-]	ZINC000102999151	563560465	/nfs/dbraw/zinc/56/04/65/563560465.db2.gz	DKKVCKKTUNKVHQ-MRXNPFEDSA-N	-1	0	313.482	4.524	40	30		DJEBRM
C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@]2(C)[C@@H]1CC/C(C)=C\CO	ZINC000035458738	563867744	/nfs/dbraw/zinc/86/77/44/563867744.db2.gz	DOYKMKZYLAAOGH-ZCMAOSMKSA-N	-1	0	320.473	4.569	40	30	biogenic,in-vitro	DJEBRM
Cc1cc(/C=N/c2ccc3ccccc3c2)c([O-])c([N+](=O)[O-])c1	ZINC000003148071	563942453	/nfs/dbraw/zinc/94/24/53/563942453.db2.gz	RJULDGRNKQSOJH-YBFXNURJSA-N	-1	0	306.321	4.513	40	30		DJEBRM
COc1ccc(/C=N\c2c(C)ccc(C(C)C)c2O)cc1OC	ZINC000017312097	182082931	/nfs/dbraw/zinc/08/29/31/182082931.db2.gz	PVQAEGLMRWCGEB-JAIQZWGSSA-N	-1	0	313.397	4.592	40	30		DJEBRM
[O-]/N=C(C(=N\c1ccccc1)/c1ccccc1)\c1ccccc1	ZINC000018155511	182095024	/nfs/dbraw/zinc/09/50/24/182095024.db2.gz	MRBGKLCHXYUXAZ-OLAQIDGISA-N	-1	0	300.361	4.686	40	30		DJEBRM
C/C(=C\C(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21	ZINC000035465086	182777194	/nfs/dbraw/zinc/77/71/94/182777194.db2.gz	SLMFLTPPPXRYHP-OHGCEXCKSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000040380189	183058360	/nfs/dbraw/zinc/05/83/60/183058360.db2.gz	INEIMIXCEXXGGJ-WKIPAOMUSA-N	-1	0	302.414	4.616	40	30	in-vitro	DJEBRM
C=CCc1cc(/C=N/c2ccccc2[S-])cc(OCC)c1O	ZINC000059303372	256539889	/nfs/dbraw/zinc/53/98/89/256539889.db2.gz	NATVQFNWBRYQRX-XDHOZWIPSA-N	-1	0	313.422	4.559	40	30		DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000253389599	256615570	/nfs/dbraw/zinc/61/55/70/256615570.db2.gz	SLMFLTPPPXRYHP-GTBJGHRQSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCCCCCCOc1c(Cl)cc(C(=O)[O-])cc1OC	ZINC000059055100	257217273	/nfs/dbraw/zinc/21/72/73/257217273.db2.gz	AETVMCAPQXIAKY-UHFFFAOYSA-N	-1	0	314.809	4.786	40	30		DJEBRM
O=C([O-])c1ccc(-n2cccc2/C=N\c2ccccc2Cl)cc1	ZINC000409248307	257220251	/nfs/dbraw/zinc/22/02/51/257220251.db2.gz	PKSDPOORNPXRPP-NDENLUEZSA-N	-1	0	324.767	4.580	40	30		DJEBRM
Cc1ccc(/N=C/c2cccn2-c2ccc(C(=O)[O-])cc2)cc1C	ZINC000409236959	257220584	/nfs/dbraw/zinc/22/05/84/257220584.db2.gz	HEVMHCISUOFFEQ-FYJGNVAPSA-N	-1	0	318.376	4.543	40	30		DJEBRM
Cc1ccc(-c2ccc(/C=N/c3ccccc3)o2)cc1C(=O)[O-]	ZINC000408844318	257226343	/nfs/dbraw/zinc/22/63/43/257226343.db2.gz	HXOJFFRBYRWUMF-UDWIEESQSA-N	-1	0	305.333	4.704	40	30		DJEBRM
CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000031165851	520850598	/nfs/dbraw/zinc/85/05/98/520850598.db2.gz	RNWHJFUXZQBBLK-CJUDFOOJSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
CCCCCCCCCC[C@H](Oc1ccc(O)cc1)C(=O)[O-]	ZINC000059608733	563479376	/nfs/dbraw/zinc/47/93/76/563479376.db2.gz	UOJDISRVTKZVEW-KRWDZBQOSA-N	-1	0	308.418	4.755	40	30		DJEBRM
CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Cl)c1O	ZINC000008084263	563604483	/nfs/dbraw/zinc/60/44/83/563604483.db2.gz	FMMCIDUPLGWMIE-YBFXNURJSA-N	-1	0	303.789	4.757	40	30		DJEBRM
Cc1c(Cl)cccc1/N=C/c1ccc([O-])c(Br)c1	ZINC000008277849	563609658	/nfs/dbraw/zinc/60/96/58/563609658.db2.gz	NYLIPNWTKNPISH-CAOOACKPSA-N	-1	0	324.605	4.867	40	30		DJEBRM
CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000005554076	563624172	/nfs/dbraw/zinc/62/41/72/563624172.db2.gz	RNWHJFUXZQBBLK-FQUQYDMUSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@]2(C)[C@H]1CC/C(C)=C\CO	ZINC000035458741	563867718	/nfs/dbraw/zinc/86/77/18/563867718.db2.gz	DOYKMKZYLAAOGH-RMHWXYSNSA-N	-1	0	320.473	4.569	40	30	biogenic,in-vitro	DJEBRM
CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)[O-]	ZINC000253387688	563924981	/nfs/dbraw/zinc/92/49/81/563924981.db2.gz	RNWHJFUXZQBBLK-DEGWKOFMSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	ZINC000031157887	563959583	/nfs/dbraw/zinc/95/95/83/563959583.db2.gz	MKABKMLRRKPPCP-IJXRJRJASA-N	-1	0	316.441	4.529	40	30	biogenic,in-man	DJEBRM
C/C(=C\C(=O)[O-])CCC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C	ZINC000096111424	193543541	/nfs/dbraw/zinc/54/35/41/193543541.db2.gz	MSLXIYYWGHOJNU-XDWFXDORSA-N	-1	0	318.457	4.919	40	30	biogenic,in-vitro	DJEBRM
C/C(=C/C(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21	ZINC000035456285	182776864	/nfs/dbraw/zinc/77/68/64/182776864.db2.gz	SLMFLTPPPXRYHP-OKDIVFFISA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
C/C(=C\C(=O)[O-])CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000040954035	183150658	/nfs/dbraw/zinc/15/06/58/183150658.db2.gz	SLMFLTPPPXRYHP-HZCFSAROSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
Cc1ccc(/N=C/c2ccc([O-])c(Br)c2)cc1Cl	ZINC000409207823	257220481	/nfs/dbraw/zinc/22/04/81/257220481.db2.gz	ASTIUFSFYXJHKC-CAOOACKPSA-N	-1	0	324.605	4.867	40	30		DJEBRM
C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]2(C)[C@H]1CC/C(C)=C\CO	ZINC000031164269	518662752	/nfs/dbraw/zinc/66/27/52/518662752.db2.gz	DOYKMKZYLAAOGH-GPXFBNPFSA-N	-1	0	320.473	4.569	40	30	biogenic,in-vitro	DJEBRM
S=c1[n-]nc(C2CCCCC2)n1N=Cc1ccccc1Cl	ZINC000001306191	563281150	/nfs/dbraw/zinc/28/11/50/563281150.db2.gz	QGMZQDSFJWFOAK-YVLHZVERSA-N	-1	0	320.849	4.524	40	30		DJEBRM
CC(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1	ZINC000013111806	563378266	/nfs/dbraw/zinc/37/82/66/563378266.db2.gz	BHSPDYJZXWFFIB-UNOMPAQXSA-N	-1	0	322.437	4.613	40	30		DJEBRM
C/C(=C/C(=O)[O-])CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@@H]1C	ZINC000100064078	563541171	/nfs/dbraw/zinc/54/11/71/563541171.db2.gz	WLZMZARRLMIMRW-BPJGZUDVSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CC(N=Nc1nc2ccccc2s1)N=Nc1ccc(O)cc1	ZINC000100719637	563632557	/nfs/dbraw/zinc/63/25/57/563632557.db2.gz	HZBIAHWTYAPGNG-ZRXXEUKSSA-N	-1	0	311.370	4.531	40	30		DJEBRM
CC[C@@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1[O-]	ZINC000005907522	563924479	/nfs/dbraw/zinc/92/44/79/563924479.db2.gz	IBHHPLUVLCUOMN-OTGIAGGSSA-N	-1	0	312.369	4.873	40	30		DJEBRM
CC1=C(CC[C@H](C)CC(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O	ZINC000014619762	181962365	/nfs/dbraw/zinc/96/23/65/181962365.db2.gz	BARZJLALPXZLMN-WSXQUGQNSA-N	-1	0	320.473	4.999	40	30	biogenic,in-vitro	DJEBRM
C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	ZINC000031157890	182607757	/nfs/dbraw/zinc/60/77/57/182607757.db2.gz	MKABKMLRRKPPCP-GSEOLPGOSA-N	-1	0	316.441	4.529	40	30	biogenic,in-man	DJEBRM
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccccc1	ZINC000408737895	257227432	/nfs/dbraw/zinc/22/74/32/257227432.db2.gz	JHPPLPFKTARIJA-FYJGNVAPSA-N	-1	0	318.376	4.543	40	30		DJEBRM
C/C(=C/C(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000031159186	257215103	/nfs/dbraw/zinc/21/51/03/257215103.db2.gz	SLMFLTPPPXRYHP-HPYFLAFJSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@H]1C(=O)[O-]	ZINC000082133034	518657360	/nfs/dbraw/zinc/65/73/60/518657360.db2.gz	WZYZDHVPSZCEEP-IRXDYDNUSA-N	-1	0	324.461	4.870	40	30		DJEBRM
CC1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC[C@H](C)CC(=O)[O-]	ZINC000031165847	520849861	/nfs/dbraw/zinc/84/98/61/520849861.db2.gz	RNWHJFUXZQBBLK-RVIPTACNSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
CCOc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000000493552	563263452	/nfs/dbraw/zinc/26/34/52/563263452.db2.gz	OUBRHKGTZGQDAX-GIJQJNRQSA-N	-1	0	310.180	4.848	40	30		DJEBRM
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000005554078	563624308	/nfs/dbraw/zinc/62/43/08/563624308.db2.gz	RNWHJFUXZQBBLK-QKDJTJGBSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
O=C([O-])c1ccc(Cl)c(/N=C/c2cccn2-c2ccccc2)c1	ZINC000059249975	563771078	/nfs/dbraw/zinc/77/10/78/563771078.db2.gz	IPZYLKIULGXVAK-UDWIEESQSA-N	-1	0	324.767	4.580	40	30		DJEBRM
CC[C@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1[O-]	ZINC000005908039	563924463	/nfs/dbraw/zinc/92/44/63/563924463.db2.gz	IBHHPLUVLCUOMN-MDBUFAAASA-N	-1	0	312.369	4.873	40	30		DJEBRM
O=C([O-])c1cccc(-n2cccc2/C=N\c2ccccc2Cl)c1	ZINC000409108175	257222655	/nfs/dbraw/zinc/22/26/55/257222655.db2.gz	VVSRFRNLYRKIRH-NDENLUEZSA-N	-1	0	324.767	4.580	40	30		DJEBRM
O=C([O-])c1cccc(-n2cccc2/C=N\c2ccc(Cl)cc2)c1	ZINC000409096076	257223109	/nfs/dbraw/zinc/22/31/09/257223109.db2.gz	JONJKPYMIVXEBE-NDENLUEZSA-N	-1	0	324.767	4.580	40	30		DJEBRM
CCCCCCCCCCCCCCOCCS(=O)(=O)[O-]	ZINC000104242223	563563437	/nfs/dbraw/zinc/56/34/37/563563437.db2.gz	MHGXMWYFJWQXGP-UHFFFAOYSA-N	-1	0	322.511	4.592	40	30		DJEBRM
C/C(=C\C(=O)[O-])CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000252463696	563915346	/nfs/dbraw/zinc/91/53/46/563915346.db2.gz	SLMFLTPPPXRYHP-ICJQLAJASA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCCc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])cc1	ZINC000006398061	181337297	/nfs/dbraw/zinc/33/72/97/181337297.db2.gz	HPQRRJPFYSWJRP-XDHOZWIPSA-N	-1	0	312.369	4.702	40	30		DJEBRM
C/C(=C\C(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]12	ZINC000035465092	182777108	/nfs/dbraw/zinc/77/71/08/182777108.db2.gz	SLMFLTPPPXRYHP-RICKLHGKSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
C/C(=C/C(=O)[O-])CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]12	ZINC000031159189	257215053	/nfs/dbraw/zinc/21/50/53/257215053.db2.gz	SLMFLTPPPXRYHP-CAIAKSOUSA-N	-1	0	318.457	4.775	40	30	biogenic,in-vitro	DJEBRM
CCCCCCCCCCCC(=O)c1c([O-])cc(C)oc1=O	ZINC000001611537	519986316	/nfs/dbraw/zinc/98/63/16/519986316.db2.gz	LTADLMJNGHICOX-UHFFFAOYSA-N	-1	0	308.418	4.757	40	30		DJEBRM
Cc1cc(C(C)(C)C)cc(C)c1C([O-])=C(C#N)C(=O)C(C)(C)C	ZINC000101002326	563555425	/nfs/dbraw/zinc/55/54/25/563555425.db2.gz	XJWAYHHXRAWYEA-OAHLLOKOSA-N	-1	0	313.441	4.539	40	30		DJEBRM
CCCCCC#CCC#CCC#CCCCCCCC(=O)[O-]	ZINC000038789039	183010623	/nfs/dbraw/zinc/01/06/23/183010623.db2.gz	QLLIWTBTVOPGCM-UHFFFAOYSA-N	-1	0	300.442	4.782	40	30	in-vitro	DJEBRM
Cc1ccc(C)c(/N=C\c2cccn2-c2cccc(C(=O)[O-])c2)c1	ZINC000409106156	257223032	/nfs/dbraw/zinc/22/30/32/257223032.db2.gz	MPKVASZPHKXLOV-BKUYFWCQSA-N	-1	0	318.376	4.543	40	30		DJEBRM
C=C1C(=O)O[C@H](CCCCCCCCCCCCC)[C@@H]1C(=O)[O-]	ZINC000082133032	518659219	/nfs/dbraw/zinc/65/92/19/518659219.db2.gz	WZYZDHVPSZCEEP-IAGOWNOFSA-N	-1	0	324.461	4.870	40	30		DJEBRM
C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CC[C@@H](C)CCO	ZINC000031166143	518662733	/nfs/dbraw/zinc/66/27/33/518662733.db2.gz	NSRKLZRKJJQJLD-WGLCMCTQSA-N	-1	0	322.489	4.649	40	30	biogenic,in-vitro	DJEBRM
S=c1[n-]nc(C2CCCCC2)n1N=Cc1cccc(Cl)c1	ZINC000000550757	563609703	/nfs/dbraw/zinc/60/97/03/563609703.db2.gz	ZWYLPQIGXRPQIG-YVLHZVERSA-N	-1	0	320.849	4.524	40	30		DJEBRM
CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000005554081	563624071	/nfs/dbraw/zinc/62/40/71/563624071.db2.gz	RNWHJFUXZQBBLK-DZDZPLTMSA-N	-1	0	320.473	4.855	40	30	biogenic,in-vitro	DJEBRM
C/C(=N/O)c1ccc2c(c1)c1cc(/C(C)=N\O)ccc1n2C(C)C	ZINC000100723986	563632590	/nfs/dbraw/zinc/63/25/90/563632590.db2.gz	ZWDYDBRHTBUPFL-FDYZEBBJSA-N	-1	0	323.396	4.772	40	30		DJEBRM
CC[C@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(C)c1[O-]	ZINC000038179982	563924632	/nfs/dbraw/zinc/92/46/32/563924632.db2.gz	UTKYKIJOXJYCMV-MKFNJMOCSA-N	-1	0	312.369	4.873	40	30		DJEBRM