smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1N	ZINC000053297671	214175667	/nfs/dbraw/zinc/17/56/67/214175667.db2.gz	MXEYPKJSVNGORN-UHFFFAOYSA-N	0	0	344.418	4.875	1	30		EJEFRN
N#Cc1c(N)n(-c2ccc(Cl)c(Cl)c2)cc1-c1ccccc1	ZINC000053229543	214171030	/nfs/dbraw/zinc/17/10/30/214171030.db2.gz	UABRDFWDEYXQDR-UHFFFAOYSA-N	0	0	328.202	4.905	1	30		EJEFRN
O=C(/C=C/c1cccc(O)c1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000098082229	219080382	/nfs/dbraw/zinc/08/03/82/219080382.db2.gz	BXKIGVHUKPFUCL-CSKARUKUSA-N	0	0	342.350	4.548	1	30		EJEFRN
N#Cc1cccc(-c2nc3ccccc3c(NCc3cccs3)n2)c1	ZINC000004266495	210155354	/nfs/dbraw/zinc/15/53/54/210155354.db2.gz	MXRRRHLOBKCNDG-UHFFFAOYSA-N	0	0	342.427	4.842	1	30		EJEFRN
N#Cc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1	ZINC000004266788	210155169	/nfs/dbraw/zinc/15/51/69/210155169.db2.gz	PCAJZJFECVKMET-UHFFFAOYSA-N	0	0	342.427	4.842	1	30		EJEFRN
Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C#N	ZINC000066101672	215011370	/nfs/dbraw/zinc/01/13/70/215011370.db2.gz	XAEBTKFUKICXCH-UHFFFAOYSA-N	0	0	336.398	4.781	1	30		EJEFRN
CC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1	ZINC000003965829	210095299	/nfs/dbraw/zinc/09/52/99/210095299.db2.gz	KLJWBHOANQDKKM-YHBLIXGUSA-N	0	0	328.411	4.736	1	30		EJEFRN
c1c(-c2ccccc2)sc2ccnc(N=NCc3cccnc3)c12	ZINC000045314574	213725211	/nfs/dbraw/zinc/72/52/11/213725211.db2.gz	LRWWSNFTANQPQU-LPYMAVHISA-N	0	0	330.416	4.804	1	30		EJEFRN
Cc1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1	ZINC000003595527	210060057	/nfs/dbraw/zinc/06/00/57/210060057.db2.gz	KXSLSTKRPCNENB-UHFFFAOYSA-N	0	0	328.375	4.757	1	30		EJEFRN
COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(C(F)(F)F)cc1	ZINC000103074661	219253281	/nfs/dbraw/zinc/25/32/81/219253281.db2.gz	BGCUURQBEXAEIP-LICLKQGHSA-N	0	0	332.321	4.770	1	30		EJEFRN
C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000040712579	213373646	/nfs/dbraw/zinc/37/36/46/213373646.db2.gz	GYCQLKSUNMRFFT-ONCXAFAASA-N	0	0	338.491	4.601	1	30		EJEFRN
C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCCCC)cc1O	ZINC000034020562	291010028	/nfs/dbraw/zinc/01/00/28/291010028.db2.gz	ZELUXPWDPVXUEI-MSOLQXFVSA-N	0	0	330.468	4.819	1	30	biogenic,in-vitro	EJEFRN
[NH3+]CCC1=C[C@@H]([C@@H](C=O)CCCCCCC/C=C/CCC(=O)[O-])CC1	ZINC000085489217	291013737	/nfs/dbraw/zinc/01/37/37/291013737.db2.gz	CAIIBJMEDGPRMG-CNIPWFDFSA-N	0	0	349.515	4.638	1	30	biogenic,in-vitro	EJEFRN
N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)cc1Cl	ZINC000028255003	202167660	/nfs/dbraw/zinc/16/76/60/202167660.db2.gz	CKUAWXYQQWMTHM-UHFFFAOYSA-N	0	0	344.201	4.902	1	30		EJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3ccc4ncccc4c3)C2)cc1	ZINC000036382235	213092509	/nfs/dbraw/zinc/09/25/09/213092509.db2.gz	OCQLENYGTIEIGV-GOSISDBHSA-N	0	0	329.399	4.774	3	30		EJEFRN
N#Cc1c(N)nc(-c2cccnc2)cc1-c1ccc(Cl)c(Cl)c1	ZINC000034943630	213002777	/nfs/dbraw/zinc/00/27/77/213002777.db2.gz	GYJDRNKSYOJANZ-UHFFFAOYSA-N	0	0	341.201	4.571	1	30		EJEFRN
O=C1c2cccn2C[C@H](c2ccc(Cl)cc2)/C1=C/c1cccnc1	ZINC000034093940	212973613	/nfs/dbraw/zinc/97/36/13/212973613.db2.gz	UQXVMFWGYFYXDC-UWKDKTGGSA-N	0	0	334.806	4.600	1	30	in-vivo	EJEFRN
O=C1c2cccn2C[C@@H](c2ccc(Cl)cc2)/C1=C/c1cccnc1	ZINC000034093939	202273147	/nfs/dbraw/zinc/27/31/47/202273147.db2.gz	UQXVMFWGYFYXDC-PNDHZVEESA-N	0	0	334.806	4.600	1	30	in-vivo	EJEFRN
Cc1cccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)c1	ZINC000072181864	216067406	/nfs/dbraw/zinc/06/74/06/216067406.db2.gz	JECDGNOBGBDIPY-UHFFFAOYSA-N	0	0	336.350	4.701	1	30		EJEFRN
O=C1C=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccc(Cl)cc2)C1	ZINC000036388400	202323723	/nfs/dbraw/zinc/32/37/23/202323723.db2.gz	SUNAYYVOEYIBHZ-CQSZACIVSA-N	0	0	326.779	4.599	3	30		EJEFRN
CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccccc1	ZINC000040914333	202467300	/nfs/dbraw/zinc/46/73/00/202467300.db2.gz	CBZKYVHIDDIEHG-SDXDJHTJSA-N	0	0	334.510	4.605	1	30		EJEFRN
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1	ZINC000073297192	216374244	/nfs/dbraw/zinc/37/42/44/216374244.db2.gz	XPBGWWALRCLTNG-UHFFFAOYSA-N	0	0	339.801	4.744	1	30		EJEFRN
CC1(C)c2ccccc2N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O	ZINC000084634420	203533900	/nfs/dbraw/zinc/53/39/00/203533900.db2.gz	NTGQJVIKJFLGSW-UHFFFAOYSA-N	0	0	330.309	4.533	1	30		EJEFRN
C=CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	ZINC000013671480	211603598	/nfs/dbraw/zinc/60/35/98/211603598.db2.gz	DTURZMVAUNBLMV-OIELIUQCSA-N	0	0	330.512	4.905	1	30		EJEFRN
Fc1cc(Br)ccc1/N=C/c1ccc2ncccc2c1	ZINC000009139583	211043958	/nfs/dbraw/zinc/04/39/58/211043958.db2.gz	OOZVNUYBIHVDLM-KEBDBYFISA-N	0	0	329.172	4.887	1	30		EJEFRN
CCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC=C(C)C[C@@H]23)C1=O	ZINC000095555992	218436233	/nfs/dbraw/zinc/43/62/33/218436233.db2.gz	GOZGLSHDDOJPJS-HZPDHXFCSA-N	0	0	328.452	4.680	1	30		EJEFRN
C#CCOc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1	ZINC000095605314	218445991	/nfs/dbraw/zinc/44/59/91/218445991.db2.gz	CYHJPHKHAHUWCF-UHFFFAOYSA-N	0	0	326.351	4.625	1	30		EJEFRN
COc1cccc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c1	ZINC000007333411	210784620	/nfs/dbraw/zinc/78/46/20/210784620.db2.gz	GLKHWDYMKTYMAH-PWDIZTEBSA-N	0	0	349.386	4.823	1	30		EJEFRN
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C1)O[C@H]3C[C@@H]1[C@](C)(C(=O)OC)CCC[C@]21C	ZINC000006002813	210574746	/nfs/dbraw/zinc/57/47/46/210574746.db2.gz	FRNRNPACHMDZSP-ITBGXEAISA-N	0	0	332.484	4.506	1	30		EJEFRN
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	ZINC000005664807	210512003	/nfs/dbraw/zinc/51/20/03/210512003.db2.gz	GXMMKARTZXYAEA-QAVTUISZSA-N	0	0	344.495	4.696	1	30		EJEFRN
O=C1c2cc(O)ccc2O[C@@H](c2ccccc2)/C1=C/c1ccccc1	ZINC000096923789	218899929	/nfs/dbraw/zinc/89/99/29/218899929.db2.gz	YALFFTTYNFBYQD-JJEHFPDLSA-N	0	0	328.367	4.792	1	30		EJEFRN
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)Nc1cnccn1	ZINC000096929591	218901485	/nfs/dbraw/zinc/90/14/85/218901485.db2.gz	TWMBAYDSICYSSU-TWOQFEAHSA-N	0	0	327.472	4.604	1	30		EJEFRN
C/C(=N\O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000169302541	527538764	/nfs/dbraw/zinc/53/87/64/527538764.db2.gz	LZNGVDAMISPZHO-KKLCGDIRSA-N	0	0	347.499	4.791	1	30		EJEFRN
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(C)=CC2=O	ZINC000013432894	560216796	/nfs/dbraw/zinc/21/67/96/560216796.db2.gz	DKOXVDVXOYHFHV-ITGDQCKOSA-N	0	0	344.495	4.823	1	30	in-vitro	EJEFRN
CS/C=C/C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1	ZINC000014450794	571708162	/nfs/dbraw/zinc/70/81/62/571708162.db2.gz	HDHDUJDLKYTRAS-VWMTTYGPSA-N	0	0	336.497	4.527	1	30	endogenous,in-man	EJEFRN
C=C1[C@@H]2CC(=O)/C(=C/C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC	ZINC000100777873	574418782	/nfs/dbraw/zinc/41/87/82/574418782.db2.gz	ORVROQPLYIDWBD-ZVBJZZAYSA-N	0	0	330.468	4.638	1	30	endogenous,in-man	EJEFRN
Cc1ccc2cc(C=NN=c3[nH]c4ccccc4[nH]3)c(Cl)nc2c1	ZINC000050647973	214063633	/nfs/dbraw/zinc/06/36/33/214063633.db2.gz	ZKRUMXFCCXBUME-JMIUGGIZSA-N	0	0	335.798	4.519	1	30		EJEFRN
CCCCCCCc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]1	ZINC000049762090	214031632	/nfs/dbraw/zinc/03/16/32/214031632.db2.gz	VJUQZYULXGTXCN-UHFFFAOYSA-N	0	0	346.430	4.851	1	30	in-vivo	EJEFRN
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C/C4=N/O)CC[C@@H]12	ZINC000100533780	219101191	/nfs/dbraw/zinc/10/11/91/219101191.db2.gz	SIEBAZVBQXPWFH-DKLVYSGMSA-N	0	0	347.499	4.793	1	30		EJEFRN
Fc1cccc(Cl)c1-c1nc(-c2ccc(C#CC3CC3)nc2)c[nH]1	ZINC000064559862	214793035	/nfs/dbraw/zinc/79/30/35/214793035.db2.gz	CZDVSCANKVVKTB-UHFFFAOYSA-N	0	0	337.785	4.693	1	30		EJEFRN
CCCCCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O	ZINC000101068408	219115608	/nfs/dbraw/zinc/11/56/08/219115608.db2.gz	GRBBECUHXQCEBW-WNZNBFKUSA-N	0	0	340.504	4.737	1	30		EJEFRN
CC(=O)CSC(/C=C\c1ccc(N(C)C)cc1)=N/c1ccccc1	ZINC000101733932	219160428	/nfs/dbraw/zinc/16/04/28/219160428.db2.gz	MAGIGMORSYCBNE-FFNHKUQCSA-N	0	0	338.476	4.818	1	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1ccnc1	ZINC000003923790	210094312	/nfs/dbraw/zinc/09/43/12/210094312.db2.gz	JBDFGDJIQMKOLL-PAPPXSOASA-N	0	0	336.479	4.866	1	30		EJEFRN
COc1ccc2cc([C@@H](C#N)OC(=O)C3C(C)(C)C3(C)C)ccc2c1	ZINC000045337025	213725955	/nfs/dbraw/zinc/72/59/55/213725955.db2.gz	HFKPOCTYSDDQOG-QGZVFWFLSA-N	0	0	337.419	4.638	1	30		EJEFRN
C#CCc1c(Cl)cc(NC=NOCc2ccccc2)cc1Cl	ZINC000103181728	219266766	/nfs/dbraw/zinc/26/67/66/219266766.db2.gz	NUBSFUOSDLDYMS-UHFFFAOYSA-N	0	0	333.218	4.741	1	30		EJEFRN
O=C1c2cc3ccccc3cc2O/C1=C\c1coc2ccccc2c1=O	ZINC000103299802	219287371	/nfs/dbraw/zinc/28/73/71/219287371.db2.gz	IAFKYEWRLGOQSB-JAIQZWGSSA-N	0	0	340.334	4.562	1	30		EJEFRN
C[C@@H]1CCCCC1N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	ZINC000040379493	213294471	/nfs/dbraw/zinc/29/44/71/213294471.db2.gz	PSORHSVNOKESRG-VVLNONDKSA-N	0	0	330.413	4.696	1	30		EJEFRN
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)[C@H](O)C[C@]12C	ZINC000095909192	291010165	/nfs/dbraw/zinc/01/01/65/291010165.db2.gz	LKMOGVWLLWEGRV-KNRBSUQSSA-N	0	0	346.511	4.820	1	30	biogenic,in-vitro	EJEFRN
O=C(/C=C/c1ccccc1)c1cc(O)cc2c1C[C@@H](c1ccccc1)O2	ZINC000038894226	213229977	/nfs/dbraw/zinc/22/99/77/213229977.db2.gz	AMKOJZYLWZDFIY-LEQVUBRHSA-N	0	0	342.394	4.965	1	30	biogenic,in-vitro	EJEFRN
O=C(/C=C/c1ccccc1)c1cc(O)cc2c1C[C@H](c1ccccc1)O2	ZINC000038894225	213229290	/nfs/dbraw/zinc/22/92/90/213229290.db2.gz	AMKOJZYLWZDFIY-VDZCTEQFSA-N	0	0	342.394	4.965	1	30		EJEFRN
COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c(F)c1F	ZINC000036389331	213093489	/nfs/dbraw/zinc/09/34/89/213093489.db2.gz	IPOXFZZSZIAKDD-GFCCVEGCSA-N	0	0	332.321	4.643	3	30		EJEFRN
O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)cc1	ZINC000073164750	216359313	/nfs/dbraw/zinc/35/93/13/216359313.db2.gz	VNHTUZHFQBGQKF-KEBDBYFISA-N	0	0	345.185	4.733	1	30		EJEFRN
Cn1c2ccccc2c2ccc3c(c21)C(=O)C(c1ccccc1)=CC3=O	ZINC000001634941	201513436	/nfs/dbraw/zinc/51/34/36/201513436.db2.gz	AEUYMLBXPGCLDR-UHFFFAOYSA-N	0	0	337.378	4.794	1	30		EJEFRN
C=C1CCCC(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=C(OC)C2=O	ZINC000071295626	203090935	/nfs/dbraw/zinc/09/09/35/203090935.db2.gz	QIXSHDMCYJRFNH-SFHVURJKSA-N	0	0	338.447	4.911	1	30		EJEFRN
N#Cc1c(=O)oc2ccc(Cl)cc2c1/C=C/c1c[nH]c2ccccc12	ZINC000071296852	203091548	/nfs/dbraw/zinc/09/15/48/203091548.db2.gz	KXUHVKVTQVGYPM-FNORWQNLSA-N	0	0	346.773	4.970	1	30		EJEFRN
COc1ccc(C(=O)N2c3ccccc3Oc3cccc(C#N)c32)cc1	ZINC000072107877	203162574	/nfs/dbraw/zinc/16/25/74/203162574.db2.gz	YFDLFHUCNIADGS-UHFFFAOYSA-N	0	0	342.354	4.651	1	30		EJEFRN
CCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O	ZINC000103222850	204067327	/nfs/dbraw/zinc/06/73/27/204067327.db2.gz	KBZQOHAPXLVIFZ-UHFFFAOYSA-N	0	0	343.467	4.688	1	30		EJEFRN
C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CO	ZINC000084711519	217635174	/nfs/dbraw/zinc/63/51/74/217635174.db2.gz	WQIMVXZKIZUURX-DKMSAJSCSA-N	0	0	330.512	4.785	1	30		EJEFRN
C[C@]12C[C@H](CCCC#N)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	ZINC000013651924	211600142	/nfs/dbraw/zinc/60/01/42/211600142.db2.gz	OCNCEMWOQHXBOF-USUWBSJTSA-N	0	0	339.479	4.529	1	30		EJEFRN
Oc1ccc(/C(=N\c2ccccc2Cl)c2ccc(O)cc2O)cc1	ZINC000169310738	206549142	/nfs/dbraw/zinc/54/91/42/206549142.db2.gz	UIOWBFRSDFQEIM-XUTLUUPISA-N	0	0	339.778	4.626	1	30	in-vitro	EJEFRN
Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncn2)c(C)c1	ZINC000095572427	218439112	/nfs/dbraw/zinc/43/91/12/218439112.db2.gz	AZVQNYQOIGFEEE-UHFFFAOYSA-N	0	0	330.391	4.809	1	30		EJEFRN
C=C/C=C/CC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O	ZINC000001530837	518655962	/nfs/dbraw/zinc/65/59/62/518655962.db2.gz	ROVGZAWFACYCSP-SNRDLXOXSA-N	0	0	328.452	4.558	1	30	biogenic,in-vitro	EJEFRN
CC(C)(C)[C@@H]1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2	ZINC000169306911	526674284	/nfs/dbraw/zinc/67/42/84/526674284.db2.gz	UZSMVKGWAAYHQP-JXQTWKCFSA-N	0	0	349.474	4.728	1	30		EJEFRN
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)N=C(c1ccccc1)C2	ZINC000169334249	528878127	/nfs/dbraw/zinc/87/81/27/528878127.db2.gz	CJQQOSFGYFKTOT-UHFFFAOYSA-N	0	0	330.431	4.944	1	30		EJEFRN
CCCC[C@@]12Cc3c(ccc4n[nH]nc43)C1=C(c1ccco1)C(=O)CC2	ZINC000034043325	581094528	/nfs/dbraw/zinc/09/45/28/581094528.db2.gz	AYXPBYVGQSZELF-OAQYLSRUSA-N	0	0	347.418	4.557	1	30		EJEFRN
CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3)cc2c1	ZINC000049069854	213984090	/nfs/dbraw/zinc/98/40/90/213984090.db2.gz	FLGYWNWYKAVNFJ-CSKARUKUSA-N	0	0	336.412	4.974	1	30		EJEFRN
C[C@@]1([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1	ZINC000013759924	201914746	/nfs/dbraw/zinc/91/47/46/201914746.db2.gz	RUTUFQZITDCWGJ-JOFXYRRGSA-N	0	0	330.512	4.715	1	30		EJEFRN
C=CC(C)(C)[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	ZINC000103176569	219265846	/nfs/dbraw/zinc/26/58/46/219265846.db2.gz	UIEPJLDLXVVZNZ-GWCFXTLKSA-N	0	0	325.239	4.523	1	30		EJEFRN
CN(C)c1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1	ZINC000103168482	219264427	/nfs/dbraw/zinc/26/44/27/219264427.db2.gz	BXYOSJJYZBZLGY-DHIUTWEWSA-N	0	0	343.426	4.742	1	30		EJEFRN
CCOC(=O)[C@H](C#N)[C@H](c1ccccc1)c1cccc2ccccc21	ZINC000001767387	209791809	/nfs/dbraw/zinc/79/18/09/209791809.db2.gz	KNVTZIDAGQXKIV-NHCUHLMSSA-N	0	0	329.399	4.675	1	30		EJEFRN
Cc1cc(C)c2c(n1)sc1c2nc(N)c(C#N)c1-c1ccccc1	ZINC000019798006	202020336	/nfs/dbraw/zinc/02/03/36/202020336.db2.gz	MHTKCTUCNBQSQR-UHFFFAOYSA-N	0	0	330.416	4.582	3	30	aggregator	EJEFRN
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CO	ZINC000038791529	213226997	/nfs/dbraw/zinc/22/69/97/213226997.db2.gz	WQIMVXZKIZUURX-GOYQYJLRSA-N	0	0	330.512	4.785	1	30		EJEFRN
CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1	ZINC000105510961	219499529	/nfs/dbraw/zinc/49/95/29/219499529.db2.gz	OBTBUXZQFKXPLD-GAHMZDKSSA-N	0	0	337.423	4.959	1	30		EJEFRN
O=C1c2ccccc2C2=C(CC[C@@H](C34CC5CC(CC(C5)C3)C4)O2)C1=O	ZINC000028096796	202165022	/nfs/dbraw/zinc/16/50/22/202165022.db2.gz	DDTOMICYRQAARK-QDJPGJPLSA-N	0	0	348.442	4.559	1	30		EJEFRN
CC(=O)C1=CN(C(=O)Oc2ccccc2)C=C[C@@H]1c1ccc(C)cc1	ZINC000028649350	202173734	/nfs/dbraw/zinc/17/37/34/202173734.db2.gz	LBGLHYRKPNFBJA-LJQANCHMSA-N	0	0	333.387	4.580	1	30		EJEFRN
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NO	ZINC000036222981	213077575	/nfs/dbraw/zinc/07/75/75/213077575.db2.gz	MCJRKZOQFAOCAM-JGKLHWIESA-N	0	0	335.488	4.608	1	30		EJEFRN
O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc3c(c2)OCO3)C1	ZINC000036382219	202324381	/nfs/dbraw/zinc/32/43/81/202324381.db2.gz	IVOOVWYMSUFZRN-OAHLLOKOSA-N	0	0	326.779	4.599	3	30		EJEFRN
CCOC(=O)[C@H](C#N)[C@H](c1ccc(C)cc1)c1cccc2ccccc21	ZINC000028865651	212641347	/nfs/dbraw/zinc/64/13/47/212641347.db2.gz	CZWGNLKMGONOQT-FGZHOGPDSA-N	0	0	343.426	4.983	1	30		EJEFRN
C=CCCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12	ZINC000028524508	212623059	/nfs/dbraw/zinc/62/30/59/212623059.db2.gz	OGWPEHWENJNJMA-FCEUIQTBSA-N	0	0	342.479	4.912	1	30		EJEFRN
Cc1cccc(C#Cc2cccc(OCCc3ccc(F)cc3)c2)n1	ZINC000028366633	212616851	/nfs/dbraw/zinc/61/68/51/212616851.db2.gz	LGNDCWUDSBLBDS-UHFFFAOYSA-N	0	0	331.390	4.550	1	30		EJEFRN
N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2c(F)cccc12	ZINC000073160367	216358365	/nfs/dbraw/zinc/35/83/65/216358365.db2.gz	YSGNFTXIVMBIJM-UHFFFAOYSA-N	0	0	344.798	4.897	1	30		EJEFRN
O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cc1Cl)NO	ZINC000084652642	203535156	/nfs/dbraw/zinc/53/51/56/203535156.db2.gz	NCUPWVLXCLGSLG-VOTSOKGWSA-N	0	0	341.716	4.544	1	30		EJEFRN
COc1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1	ZINC000103168486	204064980	/nfs/dbraw/zinc/06/49/80/204064980.db2.gz	HSOSQLCRWVWUFY-FGZHOGPDSA-N	0	0	330.383	4.685	1	30		EJEFRN
O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccc(Cl)cc1	ZINC000103204545	204067990	/nfs/dbraw/zinc/06/79/90/204067990.db2.gz	IFYVWQLHJGPWCI-ZSOIEALJSA-N	0	0	349.242	4.885	1	30		EJEFRN
CCCCCCCOc1ccc(CC[C@](C)([NH3+])CCC(=O)[O-])cc1	ZINC000049850574	214034764	/nfs/dbraw/zinc/03/47/64/214034764.db2.gz	DGAGMTJLEUOLJC-FQEVSTJZSA-N	0	0	335.488	4.551	1	30		EJEFRN
O=C(/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)NO	ZINC000084652643	217627507	/nfs/dbraw/zinc/62/75/07/217627507.db2.gz	BRIDIVBDLPUCBR-VMPITWQZSA-N	0	0	341.716	4.544	1	30		EJEFRN
C=CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000013649412	211598677	/nfs/dbraw/zinc/59/86/77/211598677.db2.gz	GNMKVERNGUHLNS-WJONBXBPSA-N	0	0	330.512	4.905	1	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C/C=N\O	ZINC000118921155	221204493	/nfs/dbraw/zinc/20/44/93/221204493.db2.gz	PISNLBSRVGDYRY-IBMWWXIHSA-N	0	0	329.484	4.697	1	30		EJEFRN
C[C@@H]1CC/C(=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)C1	ZINC000169338765	534153704	/nfs/dbraw/zinc/15/37/04/534153704.db2.gz	JLTMQYKZYAQZKF-RGWKGUTDSA-N	0	0	339.420	4.504	1	30		EJEFRN
COc1ccc(/C=N/OCc2ccc(Cl)c(Cl)c2)c(OC)c1	ZINC000003329637	523453713	/nfs/dbraw/zinc/45/37/13/523453713.db2.gz	ALPDQIFUUXINIK-DJKKODMXSA-N	0	0	340.206	4.561	1	30		EJEFRN
C=C1[C@@H]2CC(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC	ZINC000014495794	571710527	/nfs/dbraw/zinc/71/05/27/571710527.db2.gz	ORVROQPLYIDWBD-KLGYUAMLSA-N	0	0	330.468	4.638	1	30	endogenous,in-man	EJEFRN
CCCCCC[C@@H](c1cccnc1)C1=C(C)C(=O)C(C)=C(C)C1=O	ZINC000100033883	219088888	/nfs/dbraw/zinc/08/88/88/219088888.db2.gz	MHQOLAHBVMQEIB-SFHVURJKSA-N	0	0	325.452	4.940	1	30		EJEFRN
CN(C)/C=N/c1c(Cl)cc(NCc2ccccc2O)cc1Cl	ZINC000100799292	219107234	/nfs/dbraw/zinc/10/72/34/219107234.db2.gz	GOZJCXGNKYDVBY-KEBDBYFISA-N	0	0	338.238	4.533	1	30		EJEFRN
CC1(C)Oc2ccc(C#N)cc2C(C(=S)Nc2ccccc2)C1=O	ZINC000100839161	219109024	/nfs/dbraw/zinc/10/90/24/219109024.db2.gz	RXXVQVAFLKVHIV-UHFFFAOYSA-N	0	0	336.416	4.658	1	30		EJEFRN
O=c1[nH][n-]c(-c2ccccc2)c1C=Nc1ccc(C(F)(F)F)cc1	ZINC000101674904	219155166	/nfs/dbraw/zinc/15/51/66/219155166.db2.gz	XQAIXLLSPGQYNJ-UFFVCSGVSA-N	0	0	331.297	4.552	1	30		EJEFRN
Cc1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1	ZINC000066074519	215006286	/nfs/dbraw/zinc/00/62/86/215006286.db2.gz	FARGPDWBASZQBS-UHFFFAOYSA-N	0	0	336.350	4.701	1	30		EJEFRN
O=C(/C=C/c1ccc2[nH]ccc2c1)c1ccc(Br)cc1	ZINC000066073925	215007092	/nfs/dbraw/zinc/00/70/92/215007092.db2.gz	LWBNAAQDMKMVLZ-KRXBUXKQSA-N	0	0	326.193	4.827	1	30		EJEFRN
C=C1CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O	ZINC000003833840	210078711	/nfs/dbraw/zinc/07/87/11/210078711.db2.gz	ZHVKQLMQUPEPHX-GFCCVEGCSA-N	0	0	325.246	4.698	1	30		EJEFRN
CC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)O2	ZINC000066260058	215029487	/nfs/dbraw/zinc/02/94/87/215029487.db2.gz	AHULFIDABJEFHU-ODLFYWEKSA-N	0	0	336.387	4.526	1	30		EJEFRN
COc1cccc2c(NN=Cc3cccc(Cl)c3)cc(C)nc12	ZINC000045191669	213714093	/nfs/dbraw/zinc/71/40/93/213714093.db2.gz	HHXWDCNBGHKLBT-RGVLZGJSSA-N	0	0	325.799	4.651	1	30		EJEFRN
Cc1ccc(-c2cc(/N=C/N(C)C)n(-c3cccc(Cl)c3)n2)cc1	ZINC000103215935	219271586	/nfs/dbraw/zinc/27/15/86/219271586.db2.gz	AUCLVMRSITYUSX-FYJGNVAPSA-N	0	0	338.842	4.723	1	30		EJEFRN
N#CCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1	ZINC000103301411	219287360	/nfs/dbraw/zinc/28/73/60/219287360.db2.gz	QRPMXPBREKNPET-ZRZAMGCNSA-N	0	0	332.491	4.999	1	30		EJEFRN
N#Cc1c(N)nc(-c2ccco2)cc1-c1ccc(Cl)c(Cl)c1	ZINC000040878432	213396033	/nfs/dbraw/zinc/39/60/33/213396033.db2.gz	XMMUMHCWYXOCQE-UHFFFAOYSA-N	0	0	330.174	4.769	1	30		EJEFRN
N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(Cl)cc3)c2n1	ZINC000040424774	213302806	/nfs/dbraw/zinc/30/28/06/213302806.db2.gz	WLWMMWJMSQVQQQ-UHFFFAOYSA-N	0	0	330.778	4.817	1	30		EJEFRN
C=CC(C)(C)c1cc2c(cc1O)OCC(c1ccc(O)cc1OC)=C2	ZINC000015121039	291010187	/nfs/dbraw/zinc/01/01/87/291010187.db2.gz	VJEUNRYOMSNQQE-UHFFFAOYSA-N	0	0	338.403	4.503	1	30	biogenic,in-vitro	EJEFRN
CCCCCCCC[C@@H](O)/C=C/C(=O)CCc1ccc(O)c(OC)c1	ZINC000070451000	291011360	/nfs/dbraw/zinc/01/13/60/291011360.db2.gz	XSLAWFMJLBIOGI-KAUXGEHWSA-N	0	0	348.483	4.570	1	30	biogenic,in-vitro	EJEFRN
CCn1ncc2c1nc1ccc(C#N)cc1c2N[C@@H](C)C1CCCCC1	ZINC000021290043	202063869	/nfs/dbraw/zinc/06/38/69/202063869.db2.gz	RJVXRUZKDTUTHG-AWEZNQCLSA-N	0	0	347.466	4.857	1	30		EJEFRN
O=C1CC2(CCC(OCc3ccccc3)CC2)OC=C1c1ccccc1	ZINC000026297039	202141576	/nfs/dbraw/zinc/14/15/76/202141576.db2.gz	INMMDUIABIZQGC-UHFFFAOYSA-N	0	0	348.442	4.915	1	30		EJEFRN
COc1cccc2c(NN=Cc3ccc4ccccc4n3)cc(C)nc12	ZINC000029135164	202182179	/nfs/dbraw/zinc/18/21/79/202182179.db2.gz	YEPFQFBVLFHWKD-LPYMAVHISA-N	0	0	342.402	4.546	1	30		EJEFRN
CC(=O)N(O)[C@@H](C)c1ccc(O[C@H](c2ccccc2)C(C)C)cc1	ZINC000029570441	202189009	/nfs/dbraw/zinc/18/90/09/202189009.db2.gz	MHHHSOGJMNENJZ-YWZLYKJASA-N	0	0	327.424	4.761	1	30		EJEFRN
COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1F	ZINC000036389308	213093186	/nfs/dbraw/zinc/09/31/86/213093186.db2.gz	KFHVTYQLZMBZGX-GFCCVEGCSA-N	0	0	332.321	4.643	3	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=C\C=N\O	ZINC000036323087	213084259	/nfs/dbraw/zinc/08/42/59/213084259.db2.gz	PISNLBSRVGDYRY-SRTJKBHYSA-N	0	0	329.484	4.697	1	30		EJEFRN
CC(C)C1=C(Sc2ccc(F)cc2)c2ccccc2C(=O)C1=O	ZINC000036088368	213061880	/nfs/dbraw/zinc/06/18/80/213061880.db2.gz	NYBRKCCEVRSDNF-UHFFFAOYSA-N	0	0	326.392	4.751	1	30		EJEFRN
CN(C)c1ccc(/C=C/C(=O)/C=C/c2c(F)cccc2Cl)cc1	ZINC000071318770	215760461	/nfs/dbraw/zinc/76/04/61/215760461.db2.gz	LMASXAAVBUIZLO-OWKCIBLPSA-N	0	0	329.802	4.841	1	30		EJEFRN
O=C1CC[C@@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1	ZINC000034633764	212979669	/nfs/dbraw/zinc/97/96/69/212979669.db2.gz	JXQAALOVLGEHOV-QHCPKHFHSA-N	0	0	342.394	4.753	1	30		EJEFRN
COc1cccc(OC)c1C(=O)/C=C/c1ccccc1C(F)(F)F	ZINC000072109903	216010145	/nfs/dbraw/zinc/01/01/45/216010145.db2.gz	QASUCCHCBAQYKR-ZHACJKMWSA-N	0	0	336.309	4.619	1	30		EJEFRN
CC1(C)C[C@](CCNc2ccc(C#N)cc2)(c2ccccc2)CCO1	ZINC000072110092	216010234	/nfs/dbraw/zinc/01/02/34/216010234.db2.gz	CLYVRUUIHVQWOQ-JOCHJYFZSA-N	0	0	334.463	4.887	1	30		EJEFRN
COc1nc2c(c(-c3ccccc3)c1C#N)CCSc1ccccc1-2	ZINC000028648069	212629789	/nfs/dbraw/zinc/62/97/89/212629789.db2.gz	NLOSETSIKMMQFG-UHFFFAOYSA-N	0	0	344.439	4.944	1	30		EJEFRN
Cc1cccc(C#Cc2cccc(OCCCc3ccccc3)c2)n1	ZINC000028362496	212617078	/nfs/dbraw/zinc/61/70/78/212617078.db2.gz	ANOFQBPMRAWWBD-UHFFFAOYSA-N	0	0	327.427	4.801	1	30		EJEFRN
C[C@@H](C#N)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	ZINC000026395001	212517731	/nfs/dbraw/zinc/51/77/31/212517731.db2.gz	RUSXTWFXTUGHQG-MXFZCALKSA-N	0	0	342.527	4.626	1	30		EJEFRN
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(F)cc1	ZINC000073297517	216374300	/nfs/dbraw/zinc/37/43/00/216374300.db2.gz	NZJFTKHALUDEJG-UHFFFAOYSA-N	0	0	341.773	4.946	1	30		EJEFRN
CC1(C)C[C@@](CCNc2cccc(C#N)c2)(c2ccccc2)CCO1	ZINC000072109214	203162251	/nfs/dbraw/zinc/16/22/51/203162251.db2.gz	LUMXAIMCGVJWLI-QFIPXVFZSA-N	0	0	334.463	4.887	1	30		EJEFRN
Oc1ccccc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1	ZINC000072181254	203182020	/nfs/dbraw/zinc/18/20/20/203182020.db2.gz	KOXBXBZYSYPABS-KGENOOAVSA-N	0	0	347.443	4.952	1	30		EJEFRN
O=CCN1N=C(c2ccc3ccccc3c2)C[C@@H]1/C=C/c1ccccc1	ZINC000103168346	204065224	/nfs/dbraw/zinc/06/52/24/204065224.db2.gz	ARBYPORJBCSKJE-FLSMSTFGSA-N	0	0	340.426	4.531	1	30		EJEFRN
N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1	ZINC000013780375	211637642	/nfs/dbraw/zinc/63/76/42/211637642.db2.gz	HGMJFOKLROAGEN-JMIUGGIZSA-N	0	0	347.439	4.732	1	30		EJEFRN
N#Cc1c(Nc2ccc(C(F)(F)F)cc2)n[nH]c1-c1cccs1	ZINC000013781043	211637222	/nfs/dbraw/zinc/63/72/22/211637222.db2.gz	QDAOHOSUWHFTCF-UHFFFAOYSA-N	0	0	334.326	4.772	1	30		EJEFRN
C[C@H](N=C(NC#N)Nc1cc(Cl)cc(Cl)c1)c1ccccc1	ZINC000013580115	211585876	/nfs/dbraw/zinc/58/58/76/211585876.db2.gz	RYSKTLLXZVCHLP-NSHDSACASA-N	0	0	333.222	4.593	1	30		EJEFRN
Cc1ccc(NC(=O)Nc2nc(C(C)(C)C)c(C#N)s2)cc1C	ZINC000013588546	211587098	/nfs/dbraw/zinc/58/70/98/211587098.db2.gz	UHQQPAYTZKQOKS-UHFFFAOYSA-N	0	0	328.441	4.573	1	30		EJEFRN
COc1ccc(C(=O)O/N=C2\CCCC\C2=C/c2ccccc2)cc1	ZINC000005887959	210554387	/nfs/dbraw/zinc/55/43/87/210554387.db2.gz	JXSWTOIIWVRIMY-GIUFQOGJSA-N	0	0	335.403	4.866	1	30		EJEFRN
CCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000118921662	221204442	/nfs/dbraw/zinc/20/44/42/221204442.db2.gz	STCMXLSWPAFYPU-LIMDRZENSA-N	0	0	326.480	4.890	1	30		EJEFRN
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@@H]4C=CC(=O)C[C@@]43CC[C@@H]12	ZINC000118919968	221204595	/nfs/dbraw/zinc/20/45/95/221204595.db2.gz	NQZXXXBLNLVSLI-QNXFWJTGSA-N	0	0	328.496	4.515	1	30		EJEFRN
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc(Cl)cc1	ZINC000001640467	135655669	/nfs/dbraw/zinc/65/56/69/135655669.db2.gz	WJFHBAKCISCWCM-UHFFFAOYSA-N	0	0	327.811	4.564	1	30		EJEFRN
Oc1ccc(/C(=N\c2cccc(Cl)c2)c2ccc(O)cc2O)cc1	ZINC000169310739	534451094	/nfs/dbraw/zinc/45/10/94/534451094.db2.gz	ITWVYQQVUWNEIY-XUTLUUPISA-N	0	0	339.778	4.626	1	30		EJEFRN
CS/C=C/C(=O)O[C@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1	ZINC000014450795	571708087	/nfs/dbraw/zinc/70/80/87/571708087.db2.gz	HDHDUJDLKYTRAS-PJXYNGOZSA-N	0	0	336.497	4.527	1	30	endogenous,in-man	EJEFRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccs1	ZINC000101964452	219176273	/nfs/dbraw/zinc/17/62/73/219176273.db2.gz	OSOQERKALQZHBA-PQMNFKMDSA-N	0	0	331.437	4.510	1	30		EJEFRN
O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccccc1Cl	ZINC000103174962	219265507	/nfs/dbraw/zinc/26/55/07/219265507.db2.gz	IUSZSAPZISEQAI-ZSOIEALJSA-N	0	0	349.242	4.885	1	30		EJEFRN
CCCCCCn1c2ccccc2nc1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000103277181	219281187	/nfs/dbraw/zinc/28/11/87/219281187.db2.gz	NBPXXSMPGWLJJM-CPNJWEJPSA-N	0	0	340.383	4.868	1	30		EJEFRN
C=C(C)c1c(O)c2c(c(O)c1OC)[C@@]1(C)CC[C@H](C)C(=C)[C@@H]1CC2=O	ZINC000006037693	291009959	/nfs/dbraw/zinc/00/99/59/291009959.db2.gz	YAYJIXJFUFMWFD-KDKPCJNHSA-N	0	0	342.435	4.586	1	30	biogenic,in-vitro	EJEFRN
CCCCCCC[C@H](O)CCC(=O)N1CCCC[C@@H]1c1cccnc1	ZINC000095099214	291011915	/nfs/dbraw/zinc/01/19/15/291011915.db2.gz	RDBZQGFWNLAFAT-VQTJNVASSA-N	0	0	346.515	4.637	1	30	biogenic,in-vitro	EJEFRN
C[C@H](C=O)CCCCCCCCC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1	ZINC000085510418	291013106	/nfs/dbraw/zinc/01/31/06/291013106.db2.gz	MIAGQMAMWKBONW-DPYIKZRWSA-N	0	0	347.479	4.568	1	30	biogenic,in-vitro	EJEFRN
C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1ncn2c1CCNC2=O	ZINC000038422028	213209037	/nfs/dbraw/zinc/20/90/37/213209037.db2.gz	JCGFVGVWEGYXSQ-BXUGYJKXSA-N	0	0	341.499	4.648	1	30		EJEFRN
Cc1nc2c(OCc3ccc(C(C)(C)C)cc3)cccn2c1CC#N	ZINC000027996145	202162435	/nfs/dbraw/zinc/16/24/35/202162435.db2.gz	HXQXMHMWFCWBIV-UHFFFAOYSA-N	0	0	333.435	4.585	1	30		EJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3ccc4[nH]ccc4c3)C2)cc1OC	ZINC000036388295	213093397	/nfs/dbraw/zinc/09/33/97/213093397.db2.gz	FRCGOPXSQJLQSR-GOSISDBHSA-N	0	0	347.414	4.715	3	30		EJEFRN
CCCCCCCCCCCCCC[NH2+]CCC[P@@](=O)([O-])O	ZINC000036178324	213075462	/nfs/dbraw/zinc/07/54/62/213075462.db2.gz	ROTPOJPBVJTWLI-UHFFFAOYSA-N	0	0	335.469	4.845	1	30	in-vivo	EJEFRN
CCCCCCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O	ZINC000036087910	213062166	/nfs/dbraw/zinc/06/21/66/213062166.db2.gz	UKFMQDIPIHONSO-OAQYLSRUSA-N	0	0	344.499	4.629	1	30		EJEFRN
CCCCCCCCC[C@H]1C[C@](CC)(c2ccncc2)C(=O)NC1=O	ZINC000036088033	213062078	/nfs/dbraw/zinc/06/20/78/213062078.db2.gz	GEPKJZBJJMEZOA-LAUBAEHRSA-N	0	0	344.499	4.533	1	30		EJEFRN
C(=NNc1nc2ccccc2[nH]1)c1cccc(Oc2ccccc2)c1	ZINC000031939404	202214241	/nfs/dbraw/zinc/21/42/41/202214241.db2.gz	GVCOZZLGDAWONE-STZFKDTASA-N	0	0	328.375	4.801	1	30		EJEFRN
C=CCSc1nc2ccccc2c2c1-c1ccc(OC)cc1C2=O	ZINC000071341627	215763533	/nfs/dbraw/zinc/76/35/33/215763533.db2.gz	DIBJSVBJRZVEOB-UHFFFAOYSA-N	0	0	333.412	4.733	1	30		EJEFRN
Cc1c2c(c(CCCCC#N)c3c1Oc1ccccc1O3)C(=O)OC2	ZINC000035090775	213008548	/nfs/dbraw/zinc/00/85/48/213008548.db2.gz	OHYHUVYQVJFGNZ-UHFFFAOYSA-N	0	0	335.359	4.800	1	30		EJEFRN
CC1=C2c3ccc4n[nH]cc4c3C[C@@]2(Cc2cccc(F)c2)CCC1=O	ZINC000034633816	202273604	/nfs/dbraw/zinc/27/36/04/202273604.db2.gz	QSROZUUOXPPUOM-QFIPXVFZSA-N	0	0	346.405	4.624	1	30		EJEFRN
N#Cc1sc(-n2cnc3ccccc32)cc1OCc1ccccc1	ZINC000034634383	202274093	/nfs/dbraw/zinc/27/40/93/202274093.db2.gz	MGYJYIOFISCNEH-UHFFFAOYSA-N	0	0	331.400	4.538	1	30		EJEFRN
COc1ccc(C#Cc2nccn2/C=C\Sc2ccccc2)cc1	ZINC000072176485	216064813	/nfs/dbraw/zinc/06/48/13/216064813.db2.gz	QMLIEQJREHWETB-NXVVXOECSA-N	0	0	332.428	4.512	1	30		EJEFRN
N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cc(F)cc(Cl)c3)c2n1	ZINC000040952590	202468542	/nfs/dbraw/zinc/46/85/42/202468542.db2.gz	JQNWYOYBMABACN-UHFFFAOYSA-N	0	0	348.768	4.956	1	30		EJEFRN
CO/N=C1\C[C@@H](c2ccc(F)cc2)N(C)[C@@H](c2ccc(F)cc2)[C@@H]1C	ZINC000073167632	216359361	/nfs/dbraw/zinc/35/93/61/216359361.db2.gz	IZESEOWBWXQCNB-LBYCEHKMSA-N	0	0	344.405	4.721	1	30		EJEFRN
COc1cc2nc(-c3ccccc3Cl)nc(N=[N+]=[N-])c2cc1OC	ZINC000073222539	216366811	/nfs/dbraw/zinc/36/68/11/216366811.db2.gz	OQVARYHAIVIOPD-UHFFFAOYSA-N	0	0	341.758	4.909	1	30		EJEFRN
O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc2c(c1)OCO2	ZINC000073388687	216382741	/nfs/dbraw/zinc/38/27/41/216382741.db2.gz	GIDIHQHBYSWGGI-FNORWQNLSA-N	0	0	337.762	4.513	1	30		EJEFRN
C=CCc1cc(C(=O)NC2CCC(C(C)(C)C)CC2)ccc1OC	ZINC000084732478	201369484	/nfs/dbraw/zinc/36/94/84/201369484.db2.gz	IZYWWJJZOQCSSP-UHFFFAOYSA-N	0	0	329.484	4.758	1	30		EJEFRN
CCC(=NNc1ccnc2cc(Cl)ccc21)c1ccc(O)cc1	ZINC000073010429	203254066	/nfs/dbraw/zinc/25/40/66/203254066.db2.gz	WOZNDRYNJWTXRL-PGMHBOJBSA-N	0	0	325.799	4.820	1	30		EJEFRN
CNc1nc(C)c(C(=O)/C=C/c2cccc(Cl)c2Cl)s1	ZINC000082152569	203499354	/nfs/dbraw/zinc/49/93/54/203499354.db2.gz	FGPSDZLKXHLUTL-VOTSOKGWSA-N	0	0	327.236	4.696	1	30		EJEFRN
C[C@@H]1CCC[C@H](C)N1/N=C/c1c[nH]c2ccc(Br)cc12	ZINC000013865393	211654467	/nfs/dbraw/zinc/65/44/67/211654467.db2.gz	HIIYQZLCLRSUGB-CJVDUHFTSA-N	0	0	334.261	4.527	1	30		EJEFRN
Brc1ccc(-c2csc(N=NCc3ccco3)n2)cc1	ZINC000013115022	211522607	/nfs/dbraw/zinc/52/26/07/211522607.db2.gz	KECGDNDIPWAYCW-PXNMLYILSA-N	0	0	348.225	4.612	1	30		EJEFRN
C[C@H]1CCCC/C1=N\NC(=S)Nc1ccccc1C(F)(F)F	ZINC000012566873	211412288	/nfs/dbraw/zinc/41/22/88/211412288.db2.gz	DBRDMVFFOUVZIV-WBWSGGQMSA-N	0	0	329.391	4.558	1	30		EJEFRN
COc1ccc(/N=C2/c3ccccc3C3=C(CCC(C)(C)O3)C2=O)cc1	ZINC000005963584	210568528	/nfs/dbraw/zinc/56/85/28/210568528.db2.gz	NYQHVOGMNPXSSV-NMWGTECJSA-N	0	0	347.414	4.699	1	30		EJEFRN
C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@@]2(C)CCC[C@]3(C)C(=O)OC)C1=O	ZINC000005812281	210541052	/nfs/dbraw/zinc/54/10/52/210541052.db2.gz	HLGUIVUGCQPCHH-SEVLPDGMSA-N	0	0	330.468	4.618	1	30		EJEFRN
FC(F)(F)c1ccccc1NN=Cc1ccc(Br)cc1	ZINC000004933184	210327737	/nfs/dbraw/zinc/32/77/37/210327737.db2.gz	XNPVWFCBDRKGGE-DJKKODMXSA-N	0	0	343.146	4.914	1	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C/C=N/O	ZINC000118930171	221204911	/nfs/dbraw/zinc/20/49/11/221204911.db2.gz	GVLIGTLAUZUYFV-KSHCVWPESA-N	0	0	329.484	4.985	1	30		EJEFRN
CC(=O)OC[C@@H]1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC3	ZINC000100780615	571833674	/nfs/dbraw/zinc/83/36/74/571833674.db2.gz	AXCCTUATUTWPBD-XZNYGTFNSA-N	0	0	346.511	4.778	1	30	endogenous,in-man	EJEFRN
N#Cc1cc(F)cc(-c2ccc3[nH]c(=O)n(C4CCCCC4)c3c2)c1	ZINC000028468703	581100534	/nfs/dbraw/zinc/10/05/34/581100534.db2.gz	QDYXFNLISPSUPN-UHFFFAOYSA-N	0	0	335.382	4.513	1	30		EJEFRN
O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1	ZINC000034633765	581101460	/nfs/dbraw/zinc/10/14/60/581101460.db2.gz	JXQAALOVLGEHOV-HSZRJFAPSA-N	0	0	342.394	4.753	1	30		EJEFRN
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C/CC/C(C)=C/C[C@@H]12	ZINC000101631708	219148388	/nfs/dbraw/zinc/14/83/88/219148388.db2.gz	NYEBMQJPLBYHSD-QJEOOICSSA-N	0	0	346.511	4.966	1	30		EJEFRN
COc1cc2c(c(OC)c1)C(=O)C(=Cc1c(C)c(C)cc(C)c1C)N2	ZINC000102063132	219184586	/nfs/dbraw/zinc/18/45/86/219184586.db2.gz	RDQWKMKGZCXYNG-ZDLGFXPLSA-N	0	0	337.419	4.587	1	30		EJEFRN
C=CC(C)(C)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl	ZINC000103176568	219265441	/nfs/dbraw/zinc/26/54/41/219265441.db2.gz	UIEPJLDLXVVZNZ-ZWNOBZJWSA-N	0	0	325.239	4.523	1	30		EJEFRN
C=CCOc1nc(-c2ccccn2)cc(-c2ccc(Cl)cc2)c1C#N	ZINC000103267967	219278792	/nfs/dbraw/zinc/27/87/92/219278792.db2.gz	CMXRZACWIGKSKK-UHFFFAOYSA-N	0	0	347.805	4.900	1	30		EJEFRN
C=C[C@]12CC[C@@H]3[C@](C)(C(=O)OCC)CCC[C@@]3(C)[C@@H]1CC[C@](C)(O)C2	ZINC000040845138	213392786	/nfs/dbraw/zinc/39/27/86/213392786.db2.gz	NTDMBERUKBIKKW-JQGJOVNVSA-N	0	0	348.527	4.880	1	30		EJEFRN
N#Cc1cc(C(=O)c2cccc(O)c2)n2c1ccc1c(Cl)cccc12	ZINC000040430266	213302623	/nfs/dbraw/zinc/30/26/23/213302623.db2.gz	AFYVCFUDVALMGT-UHFFFAOYSA-N	0	0	346.773	4.554	1	30		EJEFRN
CC(=O)O[C@@H]1C=C(C(C)C)[C@H]2[C@H]3CC[C@@]4(C)O[C@H]4C[C@@]3(C)CC[C@@]12C	ZINC000040394632	213297768	/nfs/dbraw/zinc/29/77/68/213297768.db2.gz	REYNJXWOISFVHH-CGGXXNKWSA-N	0	0	346.511	4.894	1	30		EJEFRN
CC(C)=CCCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	ZINC000095485931	291010720	/nfs/dbraw/zinc/01/07/20/291010720.db2.gz	GNIUILWYEVPTKR-XYOKQWHBSA-N	0	0	338.403	4.598	1	30	biogenic,in-vitro	EJEFRN
CCCC/C=C\CCCCCCC=C1C(=O)C(=O)CC(OC)C1=O	ZINC000070454802	291011324	/nfs/dbraw/zinc/01/13/24/291011324.db2.gz	TXYZBLZYFGIJGH-SREVYHEPSA-N	0	0	334.456	4.958	1	30	biogenic,in-vitro	EJEFRN
O=C1/C(=C/c2ccccc2Cl)CNC/C1=C\c1ccccc1Cl	ZINC000039326812	213235112	/nfs/dbraw/zinc/23/51/12/213235112.db2.gz	RVBVBUPGVORCBH-KAVGSWPWSA-N	0	0	344.241	4.633	1	30		EJEFRN
CCCCCCCCC/C=C\CCCCCCCNS(N)(=O)=O	ZINC000038151178	213203867	/nfs/dbraw/zinc/20/38/67/213203867.db2.gz	FANYOWIWXMBWNW-KHPPLWFESA-N	0	0	346.581	4.817	1	30		EJEFRN
CCc1ccccc1/N=C1\SCC(C)(C)CN1C(=S)SC	ZINC000028948351	202179423	/nfs/dbraw/zinc/17/94/23/202179423.db2.gz	BCJCGFRWJXBCBS-VKAVYKQESA-N	0	0	338.567	4.959	1	30		EJEFRN
Cc1cc(C)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c(C)c1	ZINC000036389338	213093556	/nfs/dbraw/zinc/09/35/56/213093556.db2.gz	PYNKHNOLCHSTQI-QGZVFWFLSA-N	0	0	334.415	4.871	3	30		EJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3cc(Cl)ccc3OC)C2)cc1	ZINC000036389350	213093345	/nfs/dbraw/zinc/09/33/45/213093345.db2.gz	VDZMPELGXYDRCB-CQSZACIVSA-N	0	0	342.822	4.887	3	30		EJEFRN
CCc1c(C)[nH]c2c1C(=NOC(=O)Nc1ccc(Cl)cc1)CCC2	ZINC000034929408	213001321	/nfs/dbraw/zinc/00/13/21/213001321.db2.gz	NFAVALSKTXHYOJ-CJLVFECKSA-N	0	0	345.830	4.828	1	30		EJEFRN
C=CCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12	ZINC000028526611	212623075	/nfs/dbraw/zinc/62/30/75/212623075.db2.gz	DIWGSLNGJZKMCD-NRSPTQNISA-N	0	0	328.452	4.522	1	30		EJEFRN
CCCCCc1cc(O)c2c(c1)SC(C)(C)C/C2=N\C[C@H](C)O	ZINC000026724651	212532253	/nfs/dbraw/zinc/53/22/53/212532253.db2.gz	FANFUNQGTBJCLK-YJJAPZNASA-N	0	0	335.513	4.569	1	30		EJEFRN
N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccc(F)cc12	ZINC000073160370	216358310	/nfs/dbraw/zinc/35/83/10/216358310.db2.gz	RXZAGMRNNCOIIA-UHFFFAOYSA-N	0	0	344.798	4.897	1	30		EJEFRN
CCCCCCCCCCCCC[P@@](=O)(NCC(N)=O)OCC	ZINC000073293757	203262578	/nfs/dbraw/zinc/26/25/78/203262578.db2.gz	HNGKYNJXWDJGCX-QHCPKHFHSA-N	0	0	348.468	4.602	1	30		EJEFRN
CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(CCCC2=O)N1	ZINC000019798974	212069985	/nfs/dbraw/zinc/06/99/85/212069985.db2.gz	WTMARHGBLDWSET-XMGGNUPJSA-N	0	0	331.437	4.508	1	30		EJEFRN
C=CCN1C(=O)/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc21	ZINC000089774809	203590082	/nfs/dbraw/zinc/59/00/82/203590082.db2.gz	YHFSSVLGIARFQM-CAPFRKAQSA-N	0	0	331.202	4.647	1	30		EJEFRN
C=C1CCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O	ZINC000013755708	211631924	/nfs/dbraw/zinc/63/19/24/211631924.db2.gz	ZHVKQLMQUPEPHX-LBPRGKRZSA-N	0	0	325.246	4.698	1	30		EJEFRN
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@]3(C)O[C@@H]3[C@H]21	ZINC000005821094	257701806	/nfs/dbraw/zinc/70/18/06/257701806.db2.gz	VSQGBNUBIDZRPJ-GQNJESKTSA-N	0	0	330.468	4.947	1	30	world	EJEFRN
CC(N=NC(=S)NC1CCCCC1)c1cccc(C(F)(F)F)c1	ZINC000013878996	518458748	/nfs/dbraw/zinc/45/87/48/518458748.db2.gz	VLOLQFWLZQREGH-SRZZPIQSSA-N	0	0	343.418	4.638	3	30		EJEFRN
C=C(c1nc2ccccc2s1)[C@H]1Cc2cccc3c2N(CCC3)C1	ZINC000036381201	534450429	/nfs/dbraw/zinc/45/04/29/534450429.db2.gz	JLRIEQLAVCHGJR-KRWDZBQOSA-N	0	0	332.472	4.935	1	30		EJEFRN
CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2Cl)CC1	ZINC000169312746	528123102	/nfs/dbraw/zinc/12/31/02/528123102.db2.gz	UTQQZJSZQNESBW-SLDJAQPHSA-N	0	0	349.931	4.663	1	30		EJEFRN
C=C1[C@@H]2CC(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC	ZINC000014495789	571710519	/nfs/dbraw/zinc/71/05/19/571710519.db2.gz	ORVROQPLYIDWBD-NJLNBYHBSA-N	0	0	330.468	4.638	1	30	endogenous,in-man	EJEFRN
C=CC(C)(C)c1cc(O)c2oc3c4occc4ccc3c(=O)c2c1O	ZINC000015252056	574413888	/nfs/dbraw/zinc/41/38/88/574413888.db2.gz	XYTVIOHQRFERMN-UHFFFAOYSA-N	0	0	336.343	4.567	1	30	endogenous,in-man	EJEFRN
O=C([C@@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000049783848	214031541	/nfs/dbraw/zinc/03/15/41/214031541.db2.gz	MSCLPOMDBKAOHB-JTQLQIEISA-N	0	0	348.233	4.749	1	30	in-vivo	EJEFRN
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@]13C/C(=N/O)[C@](C)(C1)CC[C@@H]32	ZINC000100533772	219100952	/nfs/dbraw/zinc/10/09/52/219100952.db2.gz	SIEBAZVBQXPWFH-MFLMNMCCSA-N	0	0	347.499	4.793	1	30		EJEFRN
Cc1cc(-c2cccc3cc[nH]c32)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C	ZINC000066078498	215006575	/nfs/dbraw/zinc/00/65/75/215006575.db2.gz	WHYJKLKNLKBEKQ-YEJXKQKISA-N	0	0	345.446	4.684	1	30		EJEFRN
COc1cc2ncc(C#N)c(Nc3ccccc3C(C)C)c2cc1OC	ZINC000003815337	210076521	/nfs/dbraw/zinc/07/65/21/210076521.db2.gz	DPCPGZUYFHEOOS-UHFFFAOYSA-N	0	0	347.418	4.991	1	30		EJEFRN
Cc1cc(C=C2NC(C)=CC2=O)c(C)n1-c1ccccc1C(F)(F)F	ZINC000103093294	219254237	/nfs/dbraw/zinc/25/42/37/219254237.db2.gz	XVLNEGHXIWFPLI-MHWRWJLKSA-N	0	0	346.352	4.530	1	30		EJEFRN
COc1ccc(OC)c(/C=C/C(=O)c2cccc(Cl)c2Cl)c1	ZINC000103215951	219271910	/nfs/dbraw/zinc/27/19/10/219271910.db2.gz	UBSUSWOKBGSRHS-SOFGYWHQSA-N	0	0	337.202	4.907	1	30		EJEFRN
Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[n-]1	ZINC000103286985	219284020	/nfs/dbraw/zinc/28/40/20/219284020.db2.gz	DHKKXNUIFLYBKO-UHFFFAOYSA-N	0	0	344.414	4.718	1	30		EJEFRN
CC(=O)O[C@@H]1C=C(C(C)C)[C@H]2[C@@H]3CC[C@@]4(C)O[C@H]4C[C@@]3(C)CC[C@@]12C	ZINC000040394631	213297829	/nfs/dbraw/zinc/29/78/29/213297829.db2.gz	REYNJXWOISFVHH-CNOZFFSMSA-N	0	0	346.511	4.894	1	30		EJEFRN
COc1cc(CCCC#N)cc2cc(-c3ccc4c(c3)OCO4)oc21	ZINC000040394326	213296684	/nfs/dbraw/zinc/29/66/84/213296684.db2.gz	VDLSUKRBIXVNEN-UHFFFAOYSA-N	0	0	335.359	4.683	1	30		EJEFRN
CCCCCCCC(=O)C=C(O)C1=Cc2cc(OC)c(O)cc2CC1	ZINC000085630825	291011338	/nfs/dbraw/zinc/01/13/38/291011338.db2.gz	DLHRPZGMAJKFSJ-UHFFFAOYSA-N	0	0	344.451	4.619	1	30	biogenic,in-vitro	EJEFRN
CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(CCCC2=O)N1	ZINC000019798971	202021205	/nfs/dbraw/zinc/02/12/05/202021205.db2.gz	WTMARHGBLDWSET-PQMNFKMDSA-N	0	0	331.437	4.508	1	30		EJEFRN
CCCCCC[C@H](c1cccnc1)C1=C(C)C(=O)C(C)=C(C)C1=O	ZINC000038153631	213204241	/nfs/dbraw/zinc/20/42/41/213204241.db2.gz	MHQOLAHBVMQEIB-GOSISDBHSA-N	0	0	325.452	4.940	1	30		EJEFRN
C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@@H]2[C@H](C/C(C)=C/CC1)OC(=O)C21CC1	ZINC000031896940	202212663	/nfs/dbraw/zinc/21/26/63/202212663.db2.gz	DNGHVFVRPAPXHO-OZVFOYKCSA-N	0	0	330.468	4.713	1	30		EJEFRN
COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccccc3)C2)cc1OC	ZINC000036388320	213093517	/nfs/dbraw/zinc/09/35/17/213093517.db2.gz	WGLCBOSAPUNNAB-CSHXORCISA-N	0	0	334.415	4.790	3	30		EJEFRN
C=CCn1c(-c2cc(OC)c(OC)cc2C=C)cc2ccccc2c1=O	ZINC000072113098	216011838	/nfs/dbraw/zinc/01/18/38/216011838.db2.gz	PHFXAVMXXBZXFD-UHFFFAOYSA-N	0	0	347.414	4.515	1	30		EJEFRN
CSc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1	ZINC000036382240	202323537	/nfs/dbraw/zinc/32/35/37/202323537.db2.gz	DPOQWDVNQMRKOI-MRXNPFEDSA-N	0	0	338.428	4.667	3	30		EJEFRN
Oc1ccc(-c2[nH]c3ccccc3c2C=NNc2ccccc2)cc1	ZINC000073198027	216362646	/nfs/dbraw/zinc/36/26/46/216362646.db2.gz	LUWSWNGSGQRIST-HYARGMPZSA-N	0	0	327.387	4.987	1	30		EJEFRN
C[C@]1(Cc2ccccc2C#N)c2cc(-c3ccccc3)ccc2NC1=O	ZINC000061896475	202791691	/nfs/dbraw/zinc/79/16/91/202791691.db2.gz	QCGURDOVTVJDJB-QHCPKHFHSA-N	0	0	338.410	4.678	3	30		EJEFRN
Cc1ccc(/C=C2/C(=O)/C(=C/c3ccc(C)cc3)[C@@H]3CC[C@H]2N3C)cc1	ZINC000020115684	212103499	/nfs/dbraw/zinc/10/34/99/212103499.db2.gz	VLYUIVIDNVEYLV-CVCYWGCFSA-N	0	0	343.470	4.816	1	30		EJEFRN
CCCCC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2	ZINC000103189342	204066670	/nfs/dbraw/zinc/06/66/70/204066670.db2.gz	SYCXKPOPNLPIDO-UHFFFAOYSA-N	0	0	340.463	4.994	1	30		EJEFRN
COc1ccc(/C=C/C(=O)c2cccc(Cl)c2Cl)c(OC)c1	ZINC000103215958	204067941	/nfs/dbraw/zinc/06/79/41/204067941.db2.gz	GRBCMMFJWCSMEX-VQHVLOKHSA-N	0	0	337.202	4.907	1	30		EJEFRN
CCCCN1c2ccccc2/C(=N/c2cccc3cnccc32)C1=O	ZINC000012476151	211391447	/nfs/dbraw/zinc/39/14/47/211391447.db2.gz	LXYJKUAYBDRLPC-ATJXCDBQSA-N	0	0	329.403	4.502	1	30		EJEFRN
Cc1ccccc1NC(=S)NN=C(c1ccccc1)c1ccccc1	ZINC000006632717	210666017	/nfs/dbraw/zinc/66/60/17/210666017.db2.gz	QZODXFBGNSBQRJ-UHFFFAOYSA-N	0	0	345.471	4.734	1	30		EJEFRN
N#Cc1c2c(sc1/N=C/c1cc(Br)cs1)CCC2	ZINC000013111729	207347328	/nfs/dbraw/zinc/34/73/28/207347328.db2.gz	CKUUJLGCUJJIBI-OMCISZLKSA-N	0	0	337.267	4.683	3	30		EJEFRN
C=CC[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	ZINC000118920105	221204582	/nfs/dbraw/zinc/20/45/82/221204582.db2.gz	DTURZMVAUNBLMV-BXVPAPGVSA-N	0	0	330.512	4.905	1	30		EJEFRN
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C\CC/C(C)=C/C[C@@H]12	ZINC000169290292	526758187	/nfs/dbraw/zinc/75/81/87/526758187.db2.gz	NYEBMQJPLBYHSD-KEVQRMPVSA-N	0	0	346.511	4.966	1	30		EJEFRN
CCCCN(C(C)=O)[C@@H]1CC/C(C)=C\CC(C)(C)/C=C\C(=O)[C@@H]1C	ZINC000169291159	528316291	/nfs/dbraw/zinc/31/62/91/528316291.db2.gz	QUPBUBNBAHIKBJ-VRHCCOBVSA-N	0	0	333.516	4.921	1	30		EJEFRN
C=C1[C@@H]2CC(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC	ZINC000014495791	571710576	/nfs/dbraw/zinc/71/05/76/571710576.db2.gz	ORVROQPLYIDWBD-JJEZEWSVSA-N	0	0	330.468	4.638	1	30	endogenous,in-man	EJEFRN
C=C1[C@H]2CC(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC	ZINC000085887356	574416853	/nfs/dbraw/zinc/41/68/53/574416853.db2.gz	ORVROQPLYIDWBD-SRHIJGGHSA-N	0	0	330.468	4.638	1	30	endogenous,in-man	EJEFRN
CC1=C2c3ccc4n[nH]cc4c3C[C@@]2(Cc2ccccc2F)CCC1=O	ZINC000034633818	581092516	/nfs/dbraw/zinc/09/25/16/581092516.db2.gz	VGJLNMNAFJXDMH-QFIPXVFZSA-N	0	0	346.405	4.624	1	30		EJEFRN
CCCC[C@]12Cc3c(ccc4n[nH]nc43)C1=C(c1ccco1)C(=O)CC2	ZINC000034043324	581094567	/nfs/dbraw/zinc/09/45/67/581094567.db2.gz	AYXPBYVGQSZELF-NRFANRHFSA-N	0	0	347.418	4.557	1	30		EJEFRN
CCN1c2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)OC1=S	ZINC000013488882	581098211	/nfs/dbraw/zinc/09/82/11/581098211.db2.gz	CFQMMYOYPCDNTL-UHFFFAOYSA-N	0	0	340.423	4.741	1	30		EJEFRN
C=C1CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C	ZINC000049793235	214033117	/nfs/dbraw/zinc/03/31/17/214033117.db2.gz	ZINHNXNGQOHZSL-ONFYXGJMSA-N	0	0	325.452	4.676	1	30		EJEFRN
CCCCCCCCCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1	ZINC000049767280	214031474	/nfs/dbraw/zinc/03/14/74/214031474.db2.gz	YLXXQQMUBPCABG-SFHVURJKSA-N	0	0	331.456	4.717	1	30		EJEFRN
Cc1ccc(N=CC2=NC(C=Cc3cccc([N+](=O)[O-])c3)OC2=O)cc1	ZINC000101710265	219158354	/nfs/dbraw/zinc/15/83/54/219158354.db2.gz	SDDFBLSQWCJIHO-KEPXNORLSA-N	0	0	349.346	4.518	1	30		EJEFRN
Cc1[nH]c2ccccc2c1C1=NN/C(=N\c2cccc(C)c2)SC1	ZINC000013121761	201885275	/nfs/dbraw/zinc/88/52/75/201885275.db2.gz	JNSDNRVNLHXIIF-UHFFFAOYSA-N	0	0	334.448	4.513	1	30	aggregator	EJEFRN
C#CCc1c(Cl)cc(NC=NOc2ccc(C)cc2)cc1Cl	ZINC000103180468	219266738	/nfs/dbraw/zinc/26/67/38/219266738.db2.gz	XOZJGCPGZPXEAF-UHFFFAOYSA-N	0	0	333.218	4.912	1	30		EJEFRN
C[C@H]1CCCCC1N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	ZINC000040973141	213405842	/nfs/dbraw/zinc/40/58/42/213405842.db2.gz	PSORHSVNOKESRG-KEVMXDQOSA-N	0	0	330.413	4.696	1	30		EJEFRN
COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)c(OC)c1OC	ZINC000040767201	213384328	/nfs/dbraw/zinc/38/43/28/213384328.db2.gz	RUDVXNBRAYSKEY-FMIVXFBMSA-N	0	0	348.398	4.762	1	30	in-vivo	EJEFRN
N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cccc(Cl)c3)c2n1	ZINC000040428721	213303268	/nfs/dbraw/zinc/30/32/68/213303268.db2.gz	UNXXKODFVOTBFX-UHFFFAOYSA-N	0	0	330.778	4.817	1	30		EJEFRN
CNC1=Nc2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1	ZINC000040380699	213294580	/nfs/dbraw/zinc/29/45/80/213294580.db2.gz	GQHZMYBJBYMECB-IBGZPJMESA-N	0	0	331.444	4.781	1	30		EJEFRN
C=C(C)[C@H]1CCC(CO)=C[C@H]1c1c(O)cc(CCCCC)cc1O	ZINC000034020561	291010017	/nfs/dbraw/zinc/01/00/17/291010017.db2.gz	ZELUXPWDPVXUEI-QZTJIDSGSA-N	0	0	330.468	4.819	1	30	biogenic,in-vitro	EJEFRN
CCCCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC	ZINC000070454079	291011350	/nfs/dbraw/zinc/01/13/50/291011350.db2.gz	FTJQWKHHXIINKC-GOSISDBHSA-N	0	0	336.472	4.668	1	30	biogenic,in-vitro	EJEFRN
CCCCCCC[C@H](CCc1ccc(OC)c(OC)c1)OC(C)=O	ZINC000070454078	291011917	/nfs/dbraw/zinc/01/19/17/291011917.db2.gz	OACKVJRKELQQBU-GOSISDBHSA-N	0	0	336.472	4.929	1	30	biogenic,in-vitro	EJEFRN
N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc2ccccc21	ZINC000028255568	202168179	/nfs/dbraw/zinc/16/81/79/202168179.db2.gz	IGOHNTALVXPTDL-UHFFFAOYSA-N	0	0	325.371	4.749	1	30		EJEFRN
CCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C)C(C)C	ZINC000072185874	216066855	/nfs/dbraw/zinc/06/68/55/216066855.db2.gz	SJPHDQZQEJZFQC-QOCHGBHMSA-N	0	0	341.455	4.665	1	30		EJEFRN
CCNC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C	ZINC000028948308	212645404	/nfs/dbraw/zinc/64/54/04/212645404.db2.gz	CQEMXYWQDIDCND-JZJYNLBNSA-N	0	0	349.569	4.767	1	30		EJEFRN
C=C(C)[C@@H]1CC=C(c2nc(=O)c3c4c(sc3[nH]2)CCCC4)CC1	ZINC000028521496	212623093	/nfs/dbraw/zinc/62/30/93/212623093.db2.gz	NCZQJWQUSUMKAZ-GFCCVEGCSA-N	0	0	326.465	4.623	1	30		EJEFRN
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000027420525	212558094	/nfs/dbraw/zinc/55/80/94/212558094.db2.gz	GYCQLKSUNMRFFT-OEVSOZFUSA-N	0	0	338.491	4.601	1	30		EJEFRN
C=Cc1c(C)c(O)cc2c1CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC	ZINC000014508609	201057043	/nfs/dbraw/zinc/05/70/43/201057043.db2.gz	CXOXYGZFBDGZJN-DYESRHJHSA-N	0	0	328.452	4.693	1	30		EJEFRN
C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C#N)cc3)cc21)c1ccccc1	ZINC000073169817	216360243	/nfs/dbraw/zinc/36/02/43/216360243.db2.gz	WJBHZXXFAJKTRU-CQSZACIVSA-N	0	0	339.402	4.670	1	30		EJEFRN
CCCCCCCCOC[C@H](O)COC(=O)CCCCCCC	ZINC000073406455	216383370	/nfs/dbraw/zinc/38/33/70/216383370.db2.gz	AYMGIXDJGRYRBU-SFHVURJKSA-N	0	0	330.509	4.628	1	30		EJEFRN
CCC(=NNc1ccnc2cc(Cl)ccc21)c1ccc(O)cc1	ZINC000020929254	212189503	/nfs/dbraw/zinc/18/95/03/212189503.db2.gz	WOZNDRYNJWTXRL-LTGZKZEYSA-N	0	0	325.799	4.820	1	30		EJEFRN
COc1cc(OC)c(C(=O)/C=C/c2ccc3ccccc3c2)cc1OC	ZINC000082148908	217478374	/nfs/dbraw/zinc/47/83/74/217478374.db2.gz	RDQMVFBBLBMTJN-PKNBQFBNSA-N	0	0	348.398	4.762	1	30		EJEFRN
C#C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	ZINC000013760828	211632242	/nfs/dbraw/zinc/63/22/42/211632242.db2.gz	FGMARUFVNCEQCL-SCYKMPJCSA-N	0	0	342.523	4.599	1	30		EJEFRN
Cc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1	ZINC000006573545	210656726	/nfs/dbraw/zinc/65/67/26/210656726.db2.gz	XOVNLYYCVBHPDI-UHFFFAOYSA-N	0	0	345.471	4.734	1	30		EJEFRN
CC1(C)CSc2ccc(C(F)(F)F)cc2N1C1=CCCC1=O	ZINC000096906084	218897439	/nfs/dbraw/zinc/89/74/39/218897439.db2.gz	DOGRIOKQZJIFJY-UHFFFAOYSA-N	0	0	327.371	4.643	1	30		EJEFRN
CC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1cccc2ccccc12	ZINC000004847187	210298735	/nfs/dbraw/zinc/29/87/35/210298735.db2.gz	AHUJEHNCELKRLY-ZGZCKBCJSA-N	0	0	328.411	4.736	1	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C\C=N\O	ZINC000118934038	221205444	/nfs/dbraw/zinc/20/54/44/221205444.db2.gz	PISNLBSRVGDYRY-SMDCIVSVSA-N	0	0	329.484	4.697	1	30		EJEFRN
COc1ccc(CC(C)N=NC(=S)Nc2ccc(C)c(C)c2)cc1	ZINC000008687618	523865439	/nfs/dbraw/zinc/86/54/39/523865439.db2.gz	AKNANHFIDAISPZ-RCCKNPSSSA-N	0	0	341.480	4.628	3	30		EJEFRN
CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc(Cl)c2)CC1	ZINC000169312747	528123171	/nfs/dbraw/zinc/12/31/71/528123171.db2.gz	PNQKADMSBJCRMB-SLDJAQPHSA-N	0	0	349.931	4.663	1	30		EJEFRN
CS/C=C/C(=O)O[C@@H]1C[C@@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1	ZINC000014450790	571708084	/nfs/dbraw/zinc/70/80/84/571708084.db2.gz	HDHDUJDLKYTRAS-GKVNCMIFSA-N	0	0	336.497	4.527	1	30	endogenous,in-man	EJEFRN
C[C@@H]1CCCCC1N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	ZINC000101220443	219119609	/nfs/dbraw/zinc/11/96/09/219119609.db2.gz	PSORHSVNOKESRG-GMVXBXSFSA-N	0	0	330.413	4.696	1	30		EJEFRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccs1	ZINC000101964449	219176375	/nfs/dbraw/zinc/17/63/75/219176375.db2.gz	OSOQERKALQZHBA-XMGGNUPJSA-N	0	0	331.437	4.510	1	30		EJEFRN
C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O	ZINC000003833831	210078131	/nfs/dbraw/zinc/07/81/31/210078131.db2.gz	HXJXFIBSBUSEJX-DGCLKSJQSA-N	0	0	325.246	4.698	1	30		EJEFRN
COC1=CC(=O)C=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O	ZINC000044386738	213621065	/nfs/dbraw/zinc/62/10/65/213621065.db2.gz	XTCHHUSMSVQHIH-ZOIWCPRRSA-N	0	0	342.479	4.784	1	30		EJEFRN
C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)[C@H](O)C[C@@]21C	ZINC000040880581	213397308	/nfs/dbraw/zinc/39/73/08/213397308.db2.gz	LKMOGVWLLWEGRV-PPOUEPODSA-N	0	0	346.511	4.820	1	30		EJEFRN
CSc1c(C#N)c(N)c(C#N)c(C)c1-c1ccc(C(F)(F)F)cc1	ZINC000040828031	213391022	/nfs/dbraw/zinc/39/10/22/213391022.db2.gz	VWYCPMUWONAILM-UHFFFAOYSA-N	0	0	347.365	4.728	1	30		EJEFRN
COc1ccc(C(=O)/C=C/c2cccc3ccccc23)c(OC)c1OC	ZINC000040576268	213353648	/nfs/dbraw/zinc/35/36/48/213353648.db2.gz	NCPFKFALBAUCFR-ACCUITESSA-N	0	0	348.398	4.762	1	30		EJEFRN
COc1ccc(-c2cncc(C#N)c2Nc2ccc(C)cc2)cc1OC	ZINC000040430580	213302817	/nfs/dbraw/zinc/30/28/17/213302817.db2.gz	YUFIFAUYKWSYQB-UHFFFAOYSA-N	0	0	345.402	4.690	1	30		EJEFRN
C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)[C@H](OC(C)=O)C[C@]12C	ZINC000038929254	291010175	/nfs/dbraw/zinc/01/01/75/291010175.db2.gz	NEEBXCYCZYWRJT-KNRBSUQSSA-N	0	0	346.511	4.820	1	30	biogenic,in-vitro	EJEFRN
CCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC	ZINC000072172087	216063547	/nfs/dbraw/zinc/06/35/47/216063547.db2.gz	GKXISESEKHAPIF-UHFFFAOYSA-N	0	0	326.477	4.960	1	30		EJEFRN
Oc1ccccc1/C=N/c1ccccc1NC(=S)Nc1ccccc1	ZINC000072180138	216066322	/nfs/dbraw/zinc/06/63/22/216066322.db2.gz	XLXAASUMIOSSFO-KGENOOAVSA-N	0	0	347.443	4.952	1	30		EJEFRN
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NO	ZINC000036222979	202318954	/nfs/dbraw/zinc/31/89/54/202318954.db2.gz	MCJRKZOQFAOCAM-CABOLEKPSA-N	0	0	335.488	4.608	1	30		EJEFRN
C[C@@H]1CCCCC1N=Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	ZINC000028951712	212646422	/nfs/dbraw/zinc/64/64/22/212646422.db2.gz	RDVQTNCYTNRQPT-VVLNONDKSA-N	0	0	330.413	4.696	1	30		EJEFRN
CCOC(=O)[C@@H](C#N)[C@H](c1ccc(C)cc1)c1cccc2ccccc21	ZINC000028865648	212641053	/nfs/dbraw/zinc/64/10/53/212641053.db2.gz	CZWGNLKMGONOQT-FCHUYYIVSA-N	0	0	343.426	4.983	1	30		EJEFRN
C=C1C[C@@](COc2cccc3ccccc32)(c2ccccc2)OC1=O	ZINC000026666702	212529028	/nfs/dbraw/zinc/52/90/28/212529028.db2.gz	ZDCRLUOVXZTUDF-JOCHJYFZSA-N	0	0	330.383	4.617	1	30		EJEFRN
S=C(N/N=C/c1cccc2ccccc12)Nc1ccc(Cl)cc1	ZINC000073223661	203261104	/nfs/dbraw/zinc/26/11/04/203261104.db2.gz	VXZDRNDOLHNGKT-UDWIEESQSA-N	0	0	339.851	4.814	1	30		EJEFRN
C[C@H]1CCCCC1N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	ZINC000101220444	204001819	/nfs/dbraw/zinc/00/18/19/204001819.db2.gz	PSORHSVNOKESRG-WMEZLHQCSA-N	0	0	330.413	4.696	1	30		EJEFRN
CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1	ZINC000013835179	211648216	/nfs/dbraw/zinc/64/82/16/211648216.db2.gz	HDJJLEIDMKOAQL-IIPZINQHSA-N	0	0	330.512	4.979	1	30		EJEFRN
C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084672393	217631644	/nfs/dbraw/zinc/63/16/44/217631644.db2.gz	ZWROBJVXVCFTAR-JBDNXIJXSA-N	0	0	333.516	4.856	1	30		EJEFRN
CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(Cl)cc2)CC1	ZINC000169312749	206549817	/nfs/dbraw/zinc/54/98/17/206549817.db2.gz	QOKYEIBUFAVILS-SLDJAQPHSA-N	0	0	349.931	4.663	1	30		EJEFRN
COc1cc(/C=C/C(=O)c2c(C)c(Cl)c(C)cc2OC)ccc1O	ZINC000096924354	218899867	/nfs/dbraw/zinc/89/98/67/218899867.db2.gz	CLLHWZJWJCGLCB-SOFGYWHQSA-N	0	0	346.810	4.576	1	30		EJEFRN
COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1	ZINC000096927834	218900360	/nfs/dbraw/zinc/90/03/60/218900360.db2.gz	SNCIVPODHNWMDH-BQYQJAHWSA-N	0	0	345.782	4.770	1	30		EJEFRN
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)Nc1ncccn1	ZINC000096929592	218901470	/nfs/dbraw/zinc/90/14/70/218901470.db2.gz	ZKOTZYMOZVBMCW-TWOQFEAHSA-N	0	0	327.472	4.604	1	30		EJEFRN
CCCC1(CCC)c2ccccc2C(=O)N(c2ccc(C#N)cc2)C1=O	ZINC000040934159	132406863	/nfs/dbraw/zinc/40/68/63/132406863.db2.gz	FDHFECVDHUHCKV-UHFFFAOYSA-N	0	0	346.430	4.583	1	30		EJEFRN
COc1ccc(CC(C)N=NC(=S)Nc2c(C)cccc2C)cc1	ZINC000008687619	523865358	/nfs/dbraw/zinc/86/53/58/523865358.db2.gz	NSINCHFAESMSSV-RCCKNPSSSA-N	0	0	341.480	4.628	3	30		EJEFRN
CC(=O)OC[C@H]1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC3	ZINC000100780617	571833721	/nfs/dbraw/zinc/83/37/21/571833721.db2.gz	AXCCTUATUTWPBD-FAGWYDQESA-N	0	0	346.511	4.778	1	30	endogenous,in-man	EJEFRN
O=C([C@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000049783849	214031626	/nfs/dbraw/zinc/03/16/26/214031626.db2.gz	MSCLPOMDBKAOHB-SNVBAGLBSA-N	0	0	348.233	4.749	1	30	in-vivo	EJEFRN
CC1(C)CC(=O)C=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)C1=O	ZINC000061921068	214685857	/nfs/dbraw/zinc/68/58/57/214685857.db2.gz	MZOOSNZJLVHGJY-UHFFFAOYSA-N	0	0	329.399	4.786	3	30		EJEFRN
N#Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1	ZINC000004266101	210155597	/nfs/dbraw/zinc/15/55/97/210155597.db2.gz	CXXALGGUWPOSEU-UHFFFAOYSA-N	0	0	342.427	4.842	1	30		EJEFRN
C[C@H](NC(=S)Nc1ccc(Nc2ccccc2)nc1)C(C)(C)C	ZINC000013600648	201902668	/nfs/dbraw/zinc/90/26/68/201902668.db2.gz	MBGOJADQHARAQR-ZDUSSCGKSA-N	0	0	328.485	4.958	1	30		EJEFRN
C=C1C=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O	ZINC000003833836	210078109	/nfs/dbraw/zinc/07/81/09/210078109.db2.gz	JNOHYAULZURALP-CYBMUJFWSA-N	0	0	337.257	4.864	1	30		EJEFRN
CC(=O)OC/C(=C/c1ccc(Cl)cc1Cl)C(=O)c1ccccc1	ZINC000103275466	219281171	/nfs/dbraw/zinc/28/11/71/219281171.db2.gz	LALRWVGJTZOHLK-DHDCSXOGSA-N	0	0	349.213	4.823	1	30		EJEFRN
CCCCn1c2cc(C)c(C)cc2nc1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000103280195	219282628	/nfs/dbraw/zinc/28/26/28/219282628.db2.gz	LLTFIQGGYOCDKU-YBFXNURJSA-N	0	0	340.383	4.705	1	30		EJEFRN
C#CCCCCOc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1	ZINC000103270409	219280740	/nfs/dbraw/zinc/28/07/40/219280740.db2.gz	UNIGFONODZDSDA-UHFFFAOYSA-N	0	0	348.398	4.651	1	30		EJEFRN
C=CCOc1c(OC)cccc1-c1cc(=O)c2cccc(CC=C)c2o1	ZINC000103294881	219285468	/nfs/dbraw/zinc/28/54/68/219285468.db2.gz	PNCOLESFFLNBFJ-UHFFFAOYSA-N	0	0	348.398	4.762	1	30		EJEFRN
COc1csc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c1	ZINC000040847978	213393497	/nfs/dbraw/zinc/39/34/97/213393497.db2.gz	GOICEBKGJGKALQ-UHFFFAOYSA-N	0	0	346.407	4.616	1	30		EJEFRN
C=C(C)[C@@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCCCC)cc1O	ZINC000033997152	291009993	/nfs/dbraw/zinc/00/99/93/291009993.db2.gz	ZELUXPWDPVXUEI-ROUUACIJSA-N	0	0	330.468	4.819	1	30	biogenic,in-vitro	EJEFRN
C=C(C1CCCCC1)[C@H]1C[C@H]2CC[C@@H]1[C@H]1[C@H](CC[C@]1(C)O)[C@]2(C)O	ZINC000085549853	291010001	/nfs/dbraw/zinc/01/00/01/291010001.db2.gz	FCDUTMOGYCWFOU-MVSFUWRLSA-N	0	0	332.528	4.697	1	30	biogenic,in-vitro	EJEFRN
C=C1C(=O)CC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)OC	ZINC000095910136	291010148	/nfs/dbraw/zinc/01/01/48/291010148.db2.gz	ZVAFNAGXPSZGMM-NOEHTLDFSA-N	0	0	332.484	4.864	1	30	biogenic,in-vitro	EJEFRN
C=CCc1cc2c(c(OC)c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C	ZINC000013383558	291010168	/nfs/dbraw/zinc/01/01/68/291010168.db2.gz	NOCFZVAZFGCLEH-RBZFPXEDSA-N	0	0	340.419	4.678	1	30	biogenic,in-vitro	EJEFRN
CCCCCC/C=C\CCCC[C@H](CC[NH3+])C[C@H](C(=O)[O-])[C@H](C)O	ZINC000085505945	291011315	/nfs/dbraw/zinc/01/13/15/291011315.db2.gz	WRUCFUNVMYXLNX-ATESFJAQSA-N	0	0	341.536	4.510	1	30	biogenic,in-vitro	EJEFRN
C=CCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O	ZINC000039308661	213234598	/nfs/dbraw/zinc/23/45/98/213234598.db2.gz	VAFAGZWDOTXSIX-KBMXLJTQSA-N	0	0	344.476	4.614	1	30		EJEFRN
N#Cc1cc(C(=O)c2ccccc2)n2c1ccc1cc(Cl)ccc12	ZINC000038483622	213210387	/nfs/dbraw/zinc/21/03/87/213210387.db2.gz	PZOJKLRUCLEFKW-UHFFFAOYSA-N	0	0	330.774	4.849	1	30		EJEFRN
Cc1cc(C(=O)c2cnc(Nc3cccc(C#N)c3)s2)c(C)s1	ZINC000028340942	202169015	/nfs/dbraw/zinc/16/90/15/202169015.db2.gz	MHUIASDMDSHTDW-UHFFFAOYSA-N	0	0	339.445	4.668	1	30		EJEFRN
CCCCc1ccc(/C=C2\Oc3cc(OC)cc(OC)c3C2=O)cc1	ZINC000036520050	213099413	/nfs/dbraw/zinc/09/94/13/213099413.db2.gz	KVYRVXOPOWCJFY-ODLFYWEKSA-N	0	0	338.403	4.663	1	30		EJEFRN
COc1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1OC	ZINC000036388340	213093673	/nfs/dbraw/zinc/09/36/73/213093673.db2.gz	PNQLCXGKRCRCEN-CQSZACIVSA-N	0	0	342.822	4.887	3	30		EJEFRN
CC1=C2c3ccc(O)cc3C[C@@]2(Cc2ccc(Cl)cc2)CCC1=O	ZINC000034633850	212979284	/nfs/dbraw/zinc/97/92/84/212979284.db2.gz	VXUQQBKYGQBLBA-NRFANRHFSA-N	0	0	338.834	4.967	1	30		EJEFRN
CC1(C)C[C@](CCNc2cccc(C#N)c2)(c2ccccc2)CCO1	ZINC000072109215	216010360	/nfs/dbraw/zinc/01/03/60/216010360.db2.gz	LUMXAIMCGVJWLI-JOCHJYFZSA-N	0	0	334.463	4.887	1	30		EJEFRN
CC(=NN=c1[nH]c2cc(C(F)(F)F)ccc2s1)c1ccccn1	ZINC000031901345	212756532	/nfs/dbraw/zinc/75/65/32/212756532.db2.gz	SVLOHIQKILEKEY-ZVBGSRNCSA-N	0	0	336.342	4.546	1	30		EJEFRN
Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1	ZINC000034269710	202272651	/nfs/dbraw/zinc/27/26/51/202272651.db2.gz	DPXPYXUNICXZGV-UHFFFAOYSA-N	0	0	346.821	4.612	1	30		EJEFRN
Cc1ccccc1Oc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32	ZINC000072180575	216066533	/nfs/dbraw/zinc/06/65/33/216066533.db2.gz	WJGYEKOJLFTYIV-UHFFFAOYSA-N	0	0	336.350	4.701	1	30		EJEFRN
C#CC1(NCc2coc(-c3cccc4ccccc43)n2)CCCCC1	ZINC000072181959	216067180	/nfs/dbraw/zinc/06/71/80/216067180.db2.gz	YVUVMSUHMWZDFO-UHFFFAOYSA-N	0	0	330.431	4.921	1	30		EJEFRN
Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(Cl)cc2)n1	ZINC000029126015	212653004	/nfs/dbraw/zinc/65/30/04/212653004.db2.gz	GSWOEVDLBAZXTP-UHFFFAOYSA-N	0	0	334.728	4.715	1	30		EJEFRN
CO/N=C\c1ccc(-c2nn(Cc3ccccc3)c3ccccc32)cc1	ZINC000029062964	212650393	/nfs/dbraw/zinc/65/03/93/212650393.db2.gz	SIRPGFMDXCDPNG-HAHDFKILSA-N	0	0	341.414	4.732	1	30		EJEFRN
COc1cccc(OC)c1C(=O)/C=C/c1c(Cl)cccc1Cl	ZINC000029053302	212650145	/nfs/dbraw/zinc/65/01/45/212650145.db2.gz	VBBBZHZBQBUNOK-MDZDMXLPSA-N	0	0	337.202	4.907	1	30		EJEFRN
CC1(C)CCC[C@]2(C)[C@H]3C=C4CC(=O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12	ZINC000001996083	201055270	/nfs/dbraw/zinc/05/52/70/201055270.db2.gz	LOCMLXSTDCXZFJ-YHELAOLJSA-N	0	0	328.452	4.853	1	30	in-vivo	EJEFRN
N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2cc(F)ccc12	ZINC000073141021	216354403	/nfs/dbraw/zinc/35/44/03/216354403.db2.gz	LPSNGTFNXPFJKQ-UHFFFAOYSA-N	0	0	344.798	4.897	1	30		EJEFRN
CCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O	ZINC000073278393	216372722	/nfs/dbraw/zinc/37/27/22/216372722.db2.gz	GMKGWMHXJNNBNW-UHFFFAOYSA-N	0	0	329.440	4.665	1	30		EJEFRN
N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccccc12	ZINC000073140360	203258035	/nfs/dbraw/zinc/25/80/35/203258035.db2.gz	FDURBUWDAYHPDW-UHFFFAOYSA-N	0	0	326.808	4.758	1	30		EJEFRN
C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)ccc1OC	ZINC000103267874	204071091	/nfs/dbraw/zinc/07/10/91/204071091.db2.gz	ZIDUQSXDNZADAX-AOEKMSOUSA-N	0	0	347.458	4.785	1	30		EJEFRN
CC(C)N(C(F)=NC(=O)Nc1ccccc1C(F)(F)F)C(C)C	ZINC000017254632	211961268	/nfs/dbraw/zinc/96/12/68/211961268.db2.gz	VQOGMEDMOKWWAL-BKUYFWCQSA-N	0	0	333.329	4.682	1	30		EJEFRN
FC(F)(F)c1cccc(NN=Cc2ccc(Br)cc2)c1	ZINC000004925313	210325703	/nfs/dbraw/zinc/32/57/03/210325703.db2.gz	PMNACFVNGQDOSO-DJKKODMXSA-N	0	0	343.146	4.914	1	30		EJEFRN
CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H]5CO5)[C@@]4(C)CC[C@@H]32)C1	ZINC000118921330	221204336	/nfs/dbraw/zinc/20/43/36/221204336.db2.gz	HDJJLEIDMKOAQL-SXTXPXAPSA-N	0	0	330.512	4.979	1	30		EJEFRN
CC1(C)CN(C(=S)NCc2ccccc2)c2ccccc2S1	ZINC000013525508	135701554	/nfs/dbraw/zinc/70/15/54/135701554.db2.gz	RSHOVIAGCXILES-UHFFFAOYSA-N	0	0	328.506	4.863	1	30		EJEFRN
CC1(C)CN(C2=CCCC2=O)c2cc(C(F)(F)F)ccc2S1	ZINC000000003459	520462217	/nfs/dbraw/zinc/46/22/17/520462217.db2.gz	FAJYHBDTDLPAAM-UHFFFAOYSA-N	0	0	327.371	4.643	1	30		EJEFRN
CC(=O)O[C@]12C[C@@H]3CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]4[C@@]3(C)C[C@H]1O2	ZINC000064559890	214793005	/nfs/dbraw/zinc/79/30/05/214793005.db2.gz	OXTRKYJDMLCQJI-FJWDNACWSA-N	0	0	332.484	4.687	1	30		EJEFRN
COc1cc2ncc(C#N)c(Nc3cccc(Cl)c3)c2cc1OC	ZINC000003815298	210077499	/nfs/dbraw/zinc/07/74/99/210077499.db2.gz	HLBGGOYPNRIHFH-UHFFFAOYSA-N	0	0	339.782	4.521	1	30		EJEFRN
COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(Br)cc1	ZINC000103072606	219251869	/nfs/dbraw/zinc/25/18/69/219251869.db2.gz	SJRXGUROZNQGGU-LICLKQGHSA-N	0	0	343.220	4.514	1	30		EJEFRN
CCCC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2	ZINC000103189339	219267239	/nfs/dbraw/zinc/26/72/39/219267239.db2.gz	KSISTUKDXPQPRZ-UHFFFAOYSA-N	0	0	326.436	4.604	1	30		EJEFRN
CCOC(=O)[C@]1(CCCc2ccc(Cl)cc2)OC12CCCCC2	ZINC000040466522	213308905	/nfs/dbraw/zinc/30/89/05/213308905.db2.gz	PFKJTPXDKSWMRC-IBGZPJMESA-N	0	0	336.859	4.698	1	30		EJEFRN
C[C@H]1C/C(=N\O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]12C	ZINC000040423102	213302889	/nfs/dbraw/zinc/30/28/89/213302889.db2.gz	SIGOJUNFTXCHLU-MMJJRIEJSA-N	0	0	333.516	4.856	1	30		EJEFRN
CNC1=Nc2ccccc2C(c2ccccc2)=N[C@@H]1c1cccs1	ZINC000040380698	213294774	/nfs/dbraw/zinc/29/47/74/213294774.db2.gz	GQHZMYBJBYMECB-LJQANCHMSA-N	0	0	331.444	4.781	1	30		EJEFRN
C=C[C@@]1(C)CC[C@H]2[C@H](C1)C(=O)C[C@@H]1[C@@](C)(COC(C)=O)CCC[C@@]21C	ZINC000095909216	291010718	/nfs/dbraw/zinc/01/07/18/291010718.db2.gz	VVKFBRIWBKOBAK-FSVPRQPHSA-N	0	0	346.511	4.944	1	30	biogenic,in-vitro	EJEFRN
O=C1c2ccccc2C(=O)C(c2ccccc2)=C1Nc1ccccc1	ZINC000039188479	213231664	/nfs/dbraw/zinc/23/16/64/213231664.db2.gz	ZFRMKMWVWYIEER-UHFFFAOYSA-N	0	0	325.367	4.589	1	30		EJEFRN
C[C@H]1CCCCC1N=Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	ZINC000028951713	202179536	/nfs/dbraw/zinc/17/95/36/202179536.db2.gz	RDVQTNCYTNRQPT-KEVMXDQOSA-N	0	0	330.413	4.696	1	30		EJEFRN
Cc1ccc(Oc2ccc(/C(=N/O)Nc3ccccc3)cn2)c(C)c1	ZINC000072100877	216008403	/nfs/dbraw/zinc/00/84/03/216008403.db2.gz	FVIZGIVJBPGPHJ-UHFFFAOYSA-N	0	0	333.391	4.739	1	30		EJEFRN
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)Nc2ccccc2)cc1	ZINC000072103585	216008016	/nfs/dbraw/zinc/00/80/16/216008016.db2.gz	DGCJQFXJZZQTAE-UHFFFAOYSA-N	0	0	333.391	4.739	1	30		EJEFRN
CCCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	ZINC000033855473	202269882	/nfs/dbraw/zinc/26/98/82/202269882.db2.gz	FCZWYAFKVWAXKA-UHFFFAOYSA-N	0	0	326.994	4.877	1	30		EJEFRN
CC1=C2c3ccc4n[nH]cc4c3C[C@]2(Cc2ccccc2F)CCC1=O	ZINC000034633817	202273724	/nfs/dbraw/zinc/27/37/24/202273724.db2.gz	VGJLNMNAFJXDMH-JOCHJYFZSA-N	0	0	346.405	4.624	1	30		EJEFRN
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@]13C/C(=N\O)[C@](C)(C1)CC[C@@H]32	ZINC000036387876	202323700	/nfs/dbraw/zinc/32/37/00/202323700.db2.gz	SIEBAZVBQXPWFH-MGOMWHHBSA-N	0	0	347.499	4.793	1	30		EJEFRN
N#Cc1cc(C(=O)c2ccc(F)cc2)n2c1ccc1c(Cl)cccc12	ZINC000040956252	202469239	/nfs/dbraw/zinc/46/92/39/202469239.db2.gz	UEBRZJDAAKBZOA-UHFFFAOYSA-N	0	0	348.764	4.988	1	30		EJEFRN
CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCC=O)c1ccc(O)cc1	ZINC000029328870	212662729	/nfs/dbraw/zinc/66/27/29/212662729.db2.gz	TVMNDHDEXSDSJS-RTWAWAEBSA-N	0	0	326.436	4.919	1	30		EJEFRN
CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1F)c1cccc2ccccc21	ZINC000028865663	212641419	/nfs/dbraw/zinc/64/14/19/212641419.db2.gz	BOSKVKGTHPQETE-TZIWHRDSSA-N	0	0	347.389	4.814	1	30		EJEFRN
N#Cc1c(-c2ccc(F)cc2)c([N+](=O)[O-])c2c3ccccc3ccn12	ZINC000073164649	216359890	/nfs/dbraw/zinc/35/98/90/216359890.db2.gz	JNIZZYZMPMJSSB-UHFFFAOYSA-N	0	0	331.306	4.678	1	30		EJEFRN
C[C@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F	ZINC000073297773	216374085	/nfs/dbraw/zinc/37/40/85/216374085.db2.gz	FZNZGMFIQUERAL-GFCCVEGCSA-N	0	0	336.345	4.522	1	30		EJEFRN
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1	ZINC000073298230	216375633	/nfs/dbraw/zinc/37/56/33/216375633.db2.gz	PEIRPJCUYQRMEP-UHFFFAOYSA-N	0	0	325.774	4.820	1	30		EJEFRN
C=C[C@@]1(C)CCC2=C(CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)C1=O	ZINC000005812279	201664266	/nfs/dbraw/zinc/66/42/66/201664266.db2.gz	HLGUIVUGCQPCHH-RCOXNQKVSA-N	0	0	330.468	4.618	1	30		EJEFRN
CC1(C)C[C@@](CCNc2ccc(C#N)cc2)(c2ccccc2)CCO1	ZINC000072110091	203162351	/nfs/dbraw/zinc/16/23/51/203162351.db2.gz	CLYVRUUIHVQWOQ-QFIPXVFZSA-N	0	0	334.463	4.887	1	30		EJEFRN
CCCc1cnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12	ZINC000095575712	203762882	/nfs/dbraw/zinc/76/28/82/203762882.db2.gz	WDHVSVUHUCQYGV-UHFFFAOYSA-N	0	0	344.462	4.542	1	30		EJEFRN
COc1ccccc1NC(C)=C1C(=O)CC(c2ccccc2)CC1=O	ZINC000101583442	204013540	/nfs/dbraw/zinc/01/35/40/204013540.db2.gz	WZRAOLQWFIOWTJ-CAUNFOBBSA-N	0	0	335.403	4.746	1	30		EJEFRN
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C\CC/C(C)=C\C[C@@H]12	ZINC000015146840	211804938	/nfs/dbraw/zinc/80/49/38/211804938.db2.gz	NYEBMQJPLBYHSD-KXFKOUKSSA-N	0	0	346.511	4.966	1	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=C/C=N/O	ZINC000118921159	221203991	/nfs/dbraw/zinc/20/39/91/221203991.db2.gz	PISNLBSRVGDYRY-UDALDTANSA-N	0	0	329.484	4.697	1	30		EJEFRN
CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C#N)cc1	ZINC000045258655	132419756	/nfs/dbraw/zinc/41/97/56/132419756.db2.gz	SSUFWEZMQYWIFT-UHFFFAOYSA-N	0	0	346.430	4.686	1	30		EJEFRN
Cc1cc(/C=C2\CCc3c4ccccc4n(C)c3C2=O)cc(C)c1O	ZINC000169327419	226544498	/nfs/dbraw/zinc/54/44/98/226544498.db2.gz	TWSSVOYRRJDNOS-FOWTUZBSSA-N	0	0	331.415	4.713	1	30		EJEFRN
CC(C)(C)[C@H]1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2	ZINC000169306912	526734826	/nfs/dbraw/zinc/73/48/26/526734826.db2.gz	UZSMVKGWAAYHQP-RUXDESIVSA-N	0	0	349.474	4.728	1	30		EJEFRN
C#CCOc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1	ZINC000169337443	527091189	/nfs/dbraw/zinc/09/11/89/527091189.db2.gz	HLPJCWOPZIHKPS-UHFFFAOYSA-N	0	0	345.185	4.722	1	30		EJEFRN
CC[C@]12Cc3c4c[nH]nc4ccc3C1=C(c1ccccc1)C(=O)CC2	ZINC000034633790	581093374	/nfs/dbraw/zinc/09/33/74/581093374.db2.gz	XMXSDIHLINKFLN-QFIPXVFZSA-N	0	0	328.415	4.789	1	30		EJEFRN
N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2ccccc2c1	ZINC000000023676	581101057	/nfs/dbraw/zinc/10/10/57/581101057.db2.gz	BECWPNYJZIVGFM-UHFFFAOYSA-N	0	0	325.371	4.749	1	30		EJEFRN
N#Cc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1	ZINC000004265845	210155049	/nfs/dbraw/zinc/15/50/49/210155049.db2.gz	ZVNJLNNYHZORJI-UHFFFAOYSA-N	0	0	336.398	4.781	1	30		EJEFRN
N#Cc1c(=O)nc2c3cccc4c3c(ccc4Sc3ccccc3)c1-2	ZINC000066077640	215006738	/nfs/dbraw/zinc/00/67/38/215006738.db2.gz	JSWCCVHZHCLNBP-UHFFFAOYSA-N	0	0	338.391	4.751	1	30		EJEFRN
N#Cc1c(Nc2ccc(C(F)(F)F)cc2)n[nH]c1-c1ccccc1	ZINC000013781045	201915629	/nfs/dbraw/zinc/91/56/29/201915629.db2.gz	GGWOJZVHXPOCEA-UHFFFAOYSA-N	0	0	328.297	4.711	1	30		EJEFRN
C[C@@H]1CCC[C@@H](C)N1/N=C/c1c[nH]c2ccc(Br)cc12	ZINC000003339777	210012431	/nfs/dbraw/zinc/01/24/31/210012431.db2.gz	HIIYQZLCLRSUGB-WGLYJRSMSA-N	0	0	334.261	4.527	1	30		EJEFRN
CCc1c(C)n(CC)c2c1C(=NOC(=O)Nc1ccccc1)CCC2	ZINC000040791282	213386653	/nfs/dbraw/zinc/38/66/53/213386653.db2.gz	RCMXZHZNAKUREO-OQKWZONESA-N	0	0	339.439	4.668	1	30		EJEFRN
Cc1[nH]c2c(c1C)C(=NOC(=O)Nc1ccc(Cl)cc1)CCC2	ZINC000040575747	213353236	/nfs/dbraw/zinc/35/32/36/213353236.db2.gz	VBEHNCDYYRRMFV-RCCKNPSSSA-N	0	0	331.803	4.574	1	30		EJEFRN
O=C1C=CC(=O)c2c3c(ccc21)c1ccccc1n3Cc1ccccc1	ZINC000001635407	209771265	/nfs/dbraw/zinc/77/12/65/209771265.db2.gz	DNRIEXQBNHKTMC-UHFFFAOYSA-N	0	0	337.378	4.778	1	30		EJEFRN
C=C1C=C2[C@@]3(CCC[C@H]3CO)C[C@@H](CCO)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C	ZINC000085545211	291010173	/nfs/dbraw/zinc/01/01/73/291010173.db2.gz	XLHMYNIKNOPXTJ-AEVHQVPISA-N	0	0	344.539	4.578	1	30	biogenic,in-vitro	EJEFRN
CCN(CC)c1ccc(C=[NH+][N-]c2ccnc3c(OC)cccc23)cc1	ZINC000029135162	202181521	/nfs/dbraw/zinc/18/15/21/202181521.db2.gz	SAJBCMVVNHVDKN-HZHRSRAPSA-N	0	0	348.450	4.536	1	30		EJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3ccc4ccn(C)c4c3)C2)cc1	ZINC000036389353	213093693	/nfs/dbraw/zinc/09/36/93/213093693.db2.gz	PPOZLKOYDWBCAX-GOSISDBHSA-N	0	0	331.415	4.717	3	30		EJEFRN
COc1ccc(C=O)cc1C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1	ZINC000036388342	213093422	/nfs/dbraw/zinc/09/34/22/213093422.db2.gz	UGPCHGUQDGTYIW-OAHLLOKOSA-N	0	0	340.806	4.691	3	30		EJEFRN
COc1ccc(C(=O)N2c3ccccc3Oc3ccc(C#N)cc32)cc1	ZINC000072139709	216026145	/nfs/dbraw/zinc/02/61/45/216026145.db2.gz	GDIZXAGACMEOAE-UHFFFAOYSA-N	0	0	342.354	4.651	1	30		EJEFRN
N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2cccc(F)c12	ZINC000073160365	216358409	/nfs/dbraw/zinc/35/84/09/216358409.db2.gz	FZQXVIQWSCXTBS-UHFFFAOYSA-N	0	0	344.798	4.897	1	30		EJEFRN
N#Cc1ccccc1NC(=O)Cc1cccc(Oc2ccccc2)c1	ZINC000073222425	216367166	/nfs/dbraw/zinc/36/71/66/216367166.db2.gz	QOQKKTJVNFZJKL-UHFFFAOYSA-N	0	0	328.371	4.532	1	30		EJEFRN
C[C@@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F	ZINC000073297770	216373825	/nfs/dbraw/zinc/37/38/25/216373825.db2.gz	FZNZGMFIQUERAL-LBPRGKRZSA-N	0	0	336.345	4.522	1	30		EJEFRN
CSc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	ZINC000000366483	201464361	/nfs/dbraw/zinc/46/43/61/201464361.db2.gz	WTKIRVMRIZIIQT-GOSISDBHSA-N	0	0	339.460	4.950	1	30		EJEFRN
N#C[C@@H]1c2c3ccc(Cl)c(Cl)c3[nH]c2C(=O)NC12CCCCC2	ZINC000073197040	203259641	/nfs/dbraw/zinc/25/96/41/203259641.db2.gz	FBEUQQMEAPWEGB-SNVBAGLBSA-N	0	0	348.233	4.528	1	30		EJEFRN
CCCCCCCCOC[C@@H](O)COC(=O)CCCCCCC	ZINC000073406463	203265784	/nfs/dbraw/zinc/26/57/84/203265784.db2.gz	AYMGIXDJGRYRBU-GOSISDBHSA-N	0	0	330.509	4.628	1	30		EJEFRN
CCCCCCCCCCSc1nc(N)nc2c1ncn2CC	ZINC000095602184	203765704	/nfs/dbraw/zinc/76/57/04/203765704.db2.gz	BCORLQZUZTXRJJ-UHFFFAOYSA-N	0	0	335.521	4.661	1	30		EJEFRN
O=c1c(C=NNc2cc(Cl)ccc2Cl)coc2ccccc12	ZINC000103222258	204067544	/nfs/dbraw/zinc/06/75/44/204067544.db2.gz	RDMXSOLPFNLGMQ-UFWORHAWSA-N	0	0	333.174	4.546	1	30		EJEFRN
COc1cccc(/C=C/C(=O)c2ccccc2)c1-c1ccc(O)cc1	ZINC000103296692	204073032	/nfs/dbraw/zinc/07/30/32/204073032.db2.gz	SXMIGGCWYFRONZ-NTCAYCPXSA-N	0	0	330.383	4.964	1	30		EJEFRN
O=C(/C=C\c1ccccc1)c1cc(O)cc2c1C[C@H](c1ccccc1)O2	ZINC000014636218	211748837	/nfs/dbraw/zinc/74/88/37/211748837.db2.gz	AMKOJZYLWZDFIY-SSSWZJSRSA-N	0	0	342.394	4.965	1	30		EJEFRN
CCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000013746839	211631100	/nfs/dbraw/zinc/63/11/00/211631100.db2.gz	STCMXLSWPAFYPU-GCSHOIHQSA-N	0	0	326.480	4.890	1	30		EJEFRN
C#C[C@@H](OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013671401	211603917	/nfs/dbraw/zinc/60/39/17/211603917.db2.gz	MBJWPGDRKUWVSM-CVEBWLRESA-N	0	0	344.539	4.654	1	30		EJEFRN
CCCCN(C(C)=O)[C@@H]1CC/C(C)=C/CC(C)(C)/C=C\C(=O)[C@@H]1C	ZINC000169291160	206549607	/nfs/dbraw/zinc/54/96/07/206549607.db2.gz	QUPBUBNBAHIKBJ-QCJVBFIMSA-N	0	0	333.516	4.921	1	30		EJEFRN
C=C1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	ZINC000095581716	218440496	/nfs/dbraw/zinc/44/04/96/218440496.db2.gz	OJQGTFQNCPMGCB-XQJOZJDQSA-N	0	0	330.512	4.761	1	30		EJEFRN
Cc1ccc(NN=C2c3ccccc3C(=O)C3=C2OC(C)(C)CC3)cc1	ZINC000006522437	210645887	/nfs/dbraw/zinc/64/58/87/210645887.db2.gz	GHHZDMZJZLXRNE-CLCOLTQESA-N	0	0	346.430	4.851	1	30		EJEFRN
C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2[C@H](OC(C)=O)C1	ZINC000096927018	218900337	/nfs/dbraw/zinc/90/03/37/218900337.db2.gz	ICHSDMXTKNHIEL-KFTRMCEUSA-N	0	0	346.511	4.654	1	30		EJEFRN
C=C1[C@H]2CC(=O)/C(=C\C)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC	ZINC000255992981	571856456	/nfs/dbraw/zinc/85/64/56/571856456.db2.gz	ORVROQPLYIDWBD-XIRHGVSRSA-N	0	0	330.468	4.638	1	30	endogenous,in-man	EJEFRN
COc1cccc(NC(=S)N=NC2C[C@H]3CC[C@]2(C)C3(C)C)c1	ZINC000101579336	219142031	/nfs/dbraw/zinc/14/20/31/219142031.db2.gz	UHLHPOAKYMBUPI-PFMJVNFESA-N	0	0	331.485	4.595	1	30		EJEFRN
N#Cc1cccc(-c2nc3ccccc3c(NCc3ccccc3)n2)c1	ZINC000004239377	210149829	/nfs/dbraw/zinc/14/98/29/210149829.db2.gz	FTBXIFKQAIRVTG-UHFFFAOYSA-N	0	0	336.398	4.781	1	30		EJEFRN
CCCC[C@@H]1Cc2cc(O)ccc2-c2c(C#N)c3ccc(O)cc3n21	ZINC000013606434	201903182	/nfs/dbraw/zinc/90/31/82/201903182.db2.gz	TXAANYYETSURKP-CQSZACIVSA-N	0	0	332.403	4.879	1	30		EJEFRN
COc1ccc([C@@H]2Sc3ccccc3NC(C)=C2C(C)=O)cc1	ZINC000043025085	213553751	/nfs/dbraw/zinc/55/37/51/213553751.db2.gz	UABGZMDFGGPCBU-IBGZPJMESA-N	0	0	325.433	4.817	1	30		EJEFRN
C=CC(C)(C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl	ZINC000103176571	219265815	/nfs/dbraw/zinc/26/58/15/219265815.db2.gz	UIEPJLDLXVVZNZ-MFKMUULPSA-N	0	0	325.239	4.523	1	30		EJEFRN
O=CCN1N=C(c2ccc3ccccc3c2)C[C@H]1/C=C/c1ccccc1	ZINC000103168344	219264807	/nfs/dbraw/zinc/26/48/07/219264807.db2.gz	ARBYPORJBCSKJE-KCQSEKJDSA-N	0	0	340.426	4.531	1	30		EJEFRN
COc1ccc2c(c1)OC/C(=C\c1ccc(Cl)cc1Cl)C2=O	ZINC000103295233	219285654	/nfs/dbraw/zinc/28/56/54/219285654.db2.gz	BEZQFICDBODOQU-IZZDOVSWSA-N	0	0	335.186	4.661	1	30		EJEFRN
COc1ccccc1/C=C1\CC[C@@H](CNc2ccc(Cl)cc2)C1=O	ZINC000001625955	209769273	/nfs/dbraw/zinc/76/92/73/209769273.db2.gz	OVSJHHKFALRYKL-STTHAQSSSA-N	0	0	341.838	4.823	1	30		EJEFRN
C=C(C)[C@@H]1CCC(CO)=C[C@H]1c1c(O)cc(CCCCC)cc1O	ZINC000033997151	291010025	/nfs/dbraw/zinc/01/00/25/291010025.db2.gz	ZELUXPWDPVXUEI-ZWKOTPCHSA-N	0	0	330.468	4.819	1	30	biogenic,in-vitro	EJEFRN
CS/C=C\C(=O)O[C@@H]1C[C@@H]2CC(=O)C(=C(C)C)C[C@]2(C)[C@@H](C)C1	ZINC000033832057	291013099	/nfs/dbraw/zinc/01/30/99/291013099.db2.gz	HDHDUJDLKYTRAS-BCRFPWLQSA-N	0	0	336.497	4.527	1	30	biogenic,in-vitro	EJEFRN
Cc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)c(C)c1	ZINC000029041062	202180886	/nfs/dbraw/zinc/18/08/86/202180886.db2.gz	JEFASLLGRFRSGF-UHFFFAOYSA-N	0	0	328.367	4.799	1	30		EJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3)C2)cc1OC	ZINC000036388265	213093770	/nfs/dbraw/zinc/09/37/70/213093770.db2.gz	YLUSDZISAUEICM-MRXNPFEDSA-N	0	0	342.822	4.887	3	30		EJEFRN
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C/C4=N\O)CC[C@H]12	ZINC000036387879	213093391	/nfs/dbraw/zinc/09/33/91/213093391.db2.gz	SIEBAZVBQXPWFH-BDXWBMTFSA-N	0	0	347.499	4.793	1	30		EJEFRN
CC(C)C(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	ZINC000033855475	202270787	/nfs/dbraw/zinc/27/07/87/202270787.db2.gz	MQWCOABOWPSCHR-UHFFFAOYSA-N	0	0	326.994	4.733	1	30		EJEFRN
COc1c2c3ccccc3n(C)c2c2c(c3ccccc3n2C)c1C#N	ZINC000034646779	202273840	/nfs/dbraw/zinc/27/38/40/202273840.db2.gz	UFIHWURLCQKAPG-UHFFFAOYSA-N	0	0	339.398	4.857	1	30		EJEFRN
O/N=C(/c1ccnc(Oc2ccc(Cl)cc2)c1)N1CCCCCC1	ZINC000072183887	216067770	/nfs/dbraw/zinc/06/77/70/216067770.db2.gz	PKZPAAKYGMYVQH-UZYVYHOESA-N	0	0	345.830	4.539	1	30		EJEFRN
C=CC[C@@H]1Oc2cccc(OC)c2-c2ccc3[nH]c(=O)cc(C)c3c21	ZINC000029043219	212649005	/nfs/dbraw/zinc/64/90/05/212649005.db2.gz	AIHZOMOUVPLYEC-INIZCTEOSA-N	0	0	333.387	4.522	1	30		EJEFRN
C[Si](C)(C)C#Cc1cc(-c2nc3c(cccc3F)s2)ccc1N	ZINC000195385407	240948957	/nfs/dbraw/zinc/94/89/57/240948957.db2.gz	CPNKXNOSXJRHAQ-UHFFFAOYSA-N	0	0	340.499	4.914	1	30		EJEFRN
COc1cc(OC)cc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c1	ZINC000072110066	203162367	/nfs/dbraw/zinc/16/23/67/203162367.db2.gz	TZEZDGLZUHNGBK-VOTSOKGWSA-N	0	0	336.309	4.619	1	30		EJEFRN
O=C1c2c(cc(O)cc2O)O/C1=C\c1ccc(C2CCCCC2)cc1	ZINC000072108791	203162745	/nfs/dbraw/zinc/16/27/45/203162745.db2.gz	CFQQYZPQNOGQHM-GRSHGNNSSA-N	0	0	336.387	4.762	1	30		EJEFRN
COc1cccc(OC)c1C(=O)/C=C/c1cccc(C(F)(F)F)c1	ZINC000072110189	203162831	/nfs/dbraw/zinc/16/28/31/203162831.db2.gz	YNPQEYHYEHQARW-MDZDMXLPSA-N	0	0	336.309	4.619	1	30		EJEFRN
CC1(C)Oc2ccc(C#N)cc2C(c2nc3ccccc3s2)C1=O	ZINC000101473217	204007759	/nfs/dbraw/zinc/00/77/59/204007759.db2.gz	JUGMSKQISGJXOG-UHFFFAOYSA-N	0	0	334.400	4.656	1	30		EJEFRN
COc1ccc(/C=C/C(=O)c2c(C)c(Cl)c(C)cc2OC)cc1	ZINC000083193224	217526123	/nfs/dbraw/zinc/52/61/23/217526123.db2.gz	BWAPQUOKBLCTLO-JXMROGBWSA-N	0	0	330.811	4.870	1	30		EJEFRN
CC(C)(C)c1ccc(C(N)=NC(=S)Nc2ccccc2Cl)cc1	ZINC000084725792	217635983	/nfs/dbraw/zinc/63/59/83/217635983.db2.gz	AZQKWFRIFWFHQS-UHFFFAOYSA-N	0	0	345.899	4.960	1	30		EJEFRN
C/C1=C\CC/C(C)=C\CC[C@@]2(C)O[C@@H]2C[C@@H]2[C@H](C1)OC(=O)C21CC1	ZINC000005831653	210543424	/nfs/dbraw/zinc/54/34/24/210543424.db2.gz	DNGHVFVRPAPXHO-DEEDPCKSSA-N	0	0	330.468	4.713	1	30		EJEFRN
CC1=C2CCC[C@@H]2CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000005757560	210531808	/nfs/dbraw/zinc/53/18/08/210531808.db2.gz	QVWPXKRLJDQADF-SLDGYZHNSA-N	0	0	344.371	4.571	1	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C/C=N\O	ZINC000118921152	221204059	/nfs/dbraw/zinc/20/40/59/221204059.db2.gz	TVTQJLDGUNMYTM-IBMWWXIHSA-N	0	0	329.484	4.697	1	30		EJEFRN
CC(C)=CCCC(C)=CCC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O	ZINC000015120528	560228566	/nfs/dbraw/zinc/22/85/66/560228566.db2.gz	HFMUGRCEDVYMSK-MDWZMJQESA-N	0	0	340.419	4.876	1	30	in-vitro	EJEFRN
C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1O	ZINC000098084878	219080935	/nfs/dbraw/zinc/08/09/35/219080935.db2.gz	AFJZAWYBFBJUEH-SEIPJRMCSA-N	0	0	338.403	4.682	1	30		EJEFRN
O=C1CC(c2ccccc2)=Nc2ccc(C#Cc3ccccc3)cc2N1	ZINC000101095226	219116474	/nfs/dbraw/zinc/11/64/74/219116474.db2.gz	QWNFPSHQDQDJLX-UHFFFAOYSA-N	0	0	336.394	4.549	1	30		EJEFRN
O=C(C=CNc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1	ZINC000101643787	219150826	/nfs/dbraw/zinc/15/08/26/219150826.db2.gz	MNNLKMJYZKWVKZ-NQZUYODNSA-N	0	0	347.168	4.659	1	30		EJEFRN
O=C(/N=C1/c2ccccc2CN1c1ccccc1)Nc1ccccc1	ZINC000012512225	201851702	/nfs/dbraw/zinc/85/17/02/201851702.db2.gz	XCXZCNGZLRXNAL-ATJXCDBQSA-N	0	0	327.387	4.686	3	30		EJEFRN
CCC(CC)(CC)N=C(NC#N)Nc1cc(Cl)cc(Cl)c1	ZINC000003916049	210093778	/nfs/dbraw/zinc/09/37/78/210093778.db2.gz	NQGZUHRYZJWZGC-UHFFFAOYSA-N	0	0	327.259	4.801	1	30		EJEFRN
C=CCCC[C@@H](C)OC(=O)c1c(CCC=C)cc(OC)cc1OC	ZINC000066104980	215012983	/nfs/dbraw/zinc/01/29/83/215012983.db2.gz	RWFAIDJOZLLVGS-OAHLLOKOSA-N	0	0	332.440	4.724	1	30		EJEFRN
CCCCc1ccc(/C=C2\Nc3cc(OC)cc(OC)c3C2=O)cc1	ZINC000102125059	219187441	/nfs/dbraw/zinc/18/74/41/219187441.db2.gz	CUDOZKSHMXQARY-WQRHYEAKSA-N	0	0	337.419	4.696	1	30		EJEFRN
C=CC(C)(C)[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	ZINC000103176566	219265838	/nfs/dbraw/zinc/26/58/38/219265838.db2.gz	UIEPJLDLXVVZNZ-GXFFZTMASA-N	0	0	325.239	4.523	1	30		EJEFRN
C=C[C@@]1(C)CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]2(O)C1	ZINC000095909201	291010714	/nfs/dbraw/zinc/01/07/14/291010714.db2.gz	LBNYRDIVBFQAHY-GXVZMRFDSA-N	0	0	348.527	4.878	1	30	biogenic,in-vitro	EJEFRN
C=C[C@]1(C)C=C2[C@@H](OC(C)=O)C[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1	ZINC000038244054	291010717	/nfs/dbraw/zinc/01/07/17/291010717.db2.gz	GBPVGIIDWSHOQN-FHHGAAIESA-N	0	0	344.495	4.862	1	30	biogenic,in-vitro	EJEFRN
C=C(c1nc2ccccc2s1)[C@@H]1Cc2cccc3c2N(CCC3)C1	ZINC000038142123	213201827	/nfs/dbraw/zinc/20/18/27/213201827.db2.gz	JLRIEQLAVCHGJR-QGZVFWFLSA-N	0	0	332.472	4.935	1	30		EJEFRN
[N-]=[N+]=Nc1ccc2c(c1)n(Cc1ccccc1)nc2-c1ccc(CO)o1	ZINC000028569006	202172392	/nfs/dbraw/zinc/17/23/92/202172392.db2.gz	QVPKHKSXOHZBSV-UHFFFAOYSA-N	0	0	345.362	4.779	1	30		EJEFRN
Cc1cc2cc(Nc3ncc(C#N)c(-c4ccccc4)n3)ccc2[nH]1	ZINC000028819453	202177828	/nfs/dbraw/zinc/17/78/28/202177828.db2.gz	VFUORJNEIXHWPU-UHFFFAOYSA-N	0	0	325.375	4.549	1	30		EJEFRN
COc1ccc([C@H]2CC(=O)C=C(c3cc(F)ccc3F)C2)cc1OC	ZINC000036388334	213093385	/nfs/dbraw/zinc/09/33/85/213093385.db2.gz	VAEGMEDZQJJCBL-CYBMUJFWSA-N	0	0	344.357	4.512	3	30		EJEFRN
CCCCCCCCCCCC[S@](=O)CC(=O)C(F)(F)F	ZINC000036079988	213060689	/nfs/dbraw/zinc/06/06/89/213060689.db2.gz	HIQQJIUOQKSANW-OAQYLSRUSA-N	0	0	328.440	4.787	1	30	in-vivo	EJEFRN
CCCC[C@]12Cc3c(ccc4[nH]nc(F)c43)C1=C(CC)C(=O)CC2	ZINC000034633797	212979104	/nfs/dbraw/zinc/97/91/04/212979104.db2.gz	DUTQYXPXGOBWIZ-FQEVSTJZSA-N	0	0	326.415	4.961	1	30		EJEFRN
COc1cc(OC)cc(C(=O)/C=C/c2ccccc2C(F)(F)F)c1	ZINC000072109904	216010449	/nfs/dbraw/zinc/01/04/49/216010449.db2.gz	TXUMXBIIHUMWSH-BQYQJAHWSA-N	0	0	336.309	4.619	1	30		EJEFRN
O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1	ZINC000040914887	202467401	/nfs/dbraw/zinc/46/74/01/202467401.db2.gz	DIGHAUXQEZIXHJ-MDZDMXLPSA-N	0	0	326.193	4.827	1	30		EJEFRN
O=C1c2ccccc2C2=C(CC[C@H](C34CC5CC(CC(C5)C3)C4)O2)C1=O	ZINC000028096801	212599891	/nfs/dbraw/zinc/59/98/91/212599891.db2.gz	DDTOMICYRQAARK-HXNAPQRPSA-N	0	0	348.442	4.559	1	30		EJEFRN
CCCCC/C=C/CCOc1ccc2cc(C(=O)NO)ccc2c1	ZINC000028103977	212599831	/nfs/dbraw/zinc/59/98/31/212599831.db2.gz	NWRHJZYWOLKOEW-VOTSOKGWSA-N	0	0	327.424	4.864	1	30		EJEFRN
CC1=CC[C@H]2[C@@H](C1)c1c(O)cc(CC#CCCC#N)cc1OC2(C)C	ZINC000027758133	212578239	/nfs/dbraw/zinc/57/82/39/212578239.db2.gz	VAFGDKBAECSYOP-MSOLQXFVSA-N	0	0	335.447	4.853	1	30		EJEFRN
N#C[C@H]1c2c3ccc(Cl)c(Cl)c3[nH]c2C(=O)NC12CCCCC2	ZINC000073197041	216362709	/nfs/dbraw/zinc/36/27/09/216362709.db2.gz	FBEUQQMEAPWEGB-JTQLQIEISA-N	0	0	348.233	4.528	1	30		EJEFRN
COc1cc2nc(-c3cccc(Cl)c3)nc(N=[N+]=[N-])c2cc1OC	ZINC000073223060	216366483	/nfs/dbraw/zinc/36/64/83/216366483.db2.gz	UAOOQQBDJKETCI-UHFFFAOYSA-N	0	0	341.758	4.909	1	30		EJEFRN
Cn1c2ccccc2s/c1=N/N=C1/C=C2CCCC[C@]2(C)CC1	ZINC000005580069	201656082	/nfs/dbraw/zinc/65/60/82/201656082.db2.gz	IUZHEHZKBGVLLY-MCWNHFIRSA-N	0	0	325.481	4.797	1	30		EJEFRN
COc1cccc(/C=C2\CCC/C(=C\c3ccccc3[N+](=O)[O-])C2=O)c1	ZINC000073280346	203263217	/nfs/dbraw/zinc/26/32/17/203263217.db2.gz	UTSKZGLZEVQOCH-NXGXIAAHSA-N	0	0	349.386	4.823	1	30		EJEFRN
CC1=C(C(=O)OCC(C)C)[C@H](c2ccsc2)C2=C(CCCC2=O)N1	ZINC000019928489	212085383	/nfs/dbraw/zinc/08/53/83/212085383.db2.gz	KXDTXQRPYIWMOM-PJCCXHTNSA-N	0	0	345.464	4.756	1	30		EJEFRN
O=C(C=Cc1ccc(O)cc1)C1=C(O)C(=Cc2ccc(O)cc2)CCC1	ZINC000101124710	204001387	/nfs/dbraw/zinc/00/13/87/204001387.db2.gz	ANRKHLSALNIQSZ-LAJWUWDBSA-N	0	0	348.398	4.760	1	30		EJEFRN
CCCCc1ccc(N=CC2C(=O)OC3(CCCCC3)OC2=O)cc1	ZINC000101550716	204010542	/nfs/dbraw/zinc/01/05/42/204010542.db2.gz	IDAVKVYZTJHPDS-KGENOOAVSA-N	0	0	343.423	4.735	1	30		EJEFRN
CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccccc2)C1=O	ZINC000101709438	204019275	/nfs/dbraw/zinc/01/92/75/204019275.db2.gz	NUCABUUJPSPOEG-WSDLNYQXSA-N	0	0	347.370	4.636	1	30		EJEFRN
C=CCc1cc2c(cc1O)C(C)(C)[C@H](CCc1ccc(OC)cc1)O2	ZINC000013453214	211559477	/nfs/dbraw/zinc/55/94/77/211559477.db2.gz	VOADRUOFYKAFQL-NRFANRHFSA-N	0	0	338.447	4.801	1	30		EJEFRN
CC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1	ZINC000013126533	211525619	/nfs/dbraw/zinc/52/56/19/211525619.db2.gz	HNBDVDUJBHDDSE-VXLYETTFSA-N	0	0	348.240	4.908	1	30		EJEFRN
COC(C)(C)/C1=C/[C@H]2O[C@]2(C)CC/C=C(/C)CC[C@H]2O[C@]2(C)CC1	ZINC000169293025	534417258	/nfs/dbraw/zinc/41/72/58/534417258.db2.gz	MHCZPWKKJRTQEQ-FXURGRPGSA-N	0	0	334.500	4.953	1	30		EJEFRN
C=C(c1ccc(C)c(O)c1O)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C	ZINC000049051452	560085074	/nfs/dbraw/zinc/08/50/74/560085074.db2.gz	SCWFHGJMMYKSLU-FUIJVIPGSA-N	0	0	330.424	4.654	1	30	biogenic,in-vitro	EJEFRN
CC1=C2c3ccc4n[nH]cc4c3C[C@@]2(Cc2ccc(F)cc2)CCC1=O	ZINC000034633814	581092153	/nfs/dbraw/zinc/09/21/53/581092153.db2.gz	SVRLWGHOCNZNAU-QFIPXVFZSA-N	0	0	346.405	4.624	1	30		EJEFRN
O/N=C/c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1	ZINC000028564088	581096395	/nfs/dbraw/zinc/09/63/95/581096395.db2.gz	SNRTVQGDEVGTKE-OEAKJJBVSA-N	0	0	340.386	4.614	1	30		EJEFRN
CCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000049881771	214035240	/nfs/dbraw/zinc/03/52/40/214035240.db2.gz	WXIIKRNYLFHVHF-WYMLVPIESA-N	0	0	333.472	4.758	1	30		EJEFRN
CC(C)c1c2c(c3c(c1O)[C@H](C=O)[C@@H]1[C@]3(C)CCCC1(C)C)OCO2	ZINC000049052558	213982182	/nfs/dbraw/zinc/98/21/82/213982182.db2.gz	WZYATGGRHPWBCT-VTOVKPRRSA-N	0	0	344.451	4.624	1	30	biogenic,in-vitro	EJEFRN
CN(C)/C=N/c1c(Cl)cc(NCc2cccc(F)c2)cc1Cl	ZINC000101168093	219117860	/nfs/dbraw/zinc/11/78/60/219117860.db2.gz	WYBQYLOZJYGOCJ-UFFVCSGVSA-N	0	0	340.229	4.966	1	30		EJEFRN
Cc1ccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)cc1	ZINC000003595522	210060387	/nfs/dbraw/zinc/06/03/87/210060387.db2.gz	JNJZVIQGIMXLNQ-UHFFFAOYSA-N	0	0	328.375	4.757	1	30		EJEFRN
C=CCOc1ccc(-c2cc(=O)c3cccc(CC=C)c3o2)cc1OC	ZINC000103294883	219285257	/nfs/dbraw/zinc/28/52/57/219285257.db2.gz	CCBFEMJZQPXSEY-UHFFFAOYSA-N	0	0	348.398	4.762	1	30		EJEFRN
O=C(c1ccccc1)C(C(=O)c1ccccc1)c1nc2ccccc2[nH]1	ZINC000103345633	219293068	/nfs/dbraw/zinc/29/30/68/219293068.db2.gz	ODDOAUZINBJGDP-FMQUCBEESA-N	0	0	340.382	4.872	1	30		EJEFRN
O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1cccc([N+](=O)[O-])c1	ZINC000040956157	213403963	/nfs/dbraw/zinc/40/39/63/213403963.db2.gz	ASUSHZWIMSLINR-MAEUFBSDSA-N	0	0	337.350	4.954	1	30		EJEFRN
N#Cc1ccc([C@@H](O)c2cc3ccccc3cc2-c2cccnc2)cc1	ZINC000040866509	213394873	/nfs/dbraw/zinc/39/48/73/213394873.db2.gz	PHJJAUMSHLNUPO-HSZRJFAPSA-N	0	0	336.394	4.855	1	30		EJEFRN
CCOC(=O)[C@@]1(CCCc2ccc(Cl)cc2)OC12CCCCC2	ZINC000040466520	213309579	/nfs/dbraw/zinc/30/95/79/213309579.db2.gz	PFKJTPXDKSWMRC-LJQANCHMSA-N	0	0	336.859	4.698	1	30		EJEFRN
COC(C)(C)/C1=C/[C@H]2O[C@]2(C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1	ZINC000040392171	213296940	/nfs/dbraw/zinc/29/69/40/213296940.db2.gz	MHCZPWKKJRTQEQ-MNDZULKHSA-N	0	0	334.500	4.953	1	30		EJEFRN
C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(COC(C)=O)[C@@H]3CC[C@]2(O)C1	ZINC000040380000	213294310	/nfs/dbraw/zinc/29/43/10/213294310.db2.gz	MRDSLKDJHBMGDV-WVYKEMLSSA-N	0	0	348.527	4.880	1	30		EJEFRN
C=C(C)[C@H](C)c1cc(/C=C\C(=O)c2ccc(O)cc2)c(OC)cc1O	ZINC000095912838	291009981	/nfs/dbraw/zinc/00/99/81/291009981.db2.gz	SWPKMTGYQGHLJS-YHAOYDPOSA-N	0	0	338.403	4.682	1	30	biogenic,in-vitro	EJEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1N=CC=N1	ZINC000026985999	202151210	/nfs/dbraw/zinc/15/12/10/202151210.db2.gz	XHLPZHOALCXMQP-XUCMERPOSA-N	0	0	338.495	4.616	1	30		EJEFRN
CC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1	ZINC000036388377	213093312	/nfs/dbraw/zinc/09/33/12/213093312.db2.gz	GDZYNGQPKQLJIF-MRXNPFEDSA-N	0	0	339.822	4.829	3	30		EJEFRN
COc1ccc(Br)cc1/C=C/C(=O)c1ccccc1C	ZINC000028526891	212623563	/nfs/dbraw/zinc/62/35/63/212623563.db2.gz	YBZNYMKKVSKKOA-VQHVLOKHSA-N	0	0	331.209	4.662	1	30		EJEFRN
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000027420521	212557647	/nfs/dbraw/zinc/55/76/47/212557647.db2.gz	GYCQLKSUNMRFFT-KJFLTHLTSA-N	0	0	338.491	4.601	1	30		EJEFRN
C[C@H](C#N)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	ZINC000026395004	212518708	/nfs/dbraw/zinc/51/87/08/212518708.db2.gz	RUSXTWFXTUGHQG-SXJNHJEASA-N	0	0	342.527	4.626	1	30		EJEFRN
Cc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1	ZINC000073298225	216375254	/nfs/dbraw/zinc/37/52/54/216375254.db2.gz	MQQBJQWLIILIBT-UHFFFAOYSA-N	0	0	339.801	4.744	1	30		EJEFRN
COc1cc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc(OC)c1	ZINC000095597686	218443604	/nfs/dbraw/zinc/44/36/04/218443604.db2.gz	LQVXXMBNQOFZDU-GDAWTGGTSA-N	0	0	334.415	4.924	1	30		EJEFRN
CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1	ZINC000118921329	221204142	/nfs/dbraw/zinc/20/41/42/221204142.db2.gz	HDJJLEIDMKOAQL-OLQSOZGJSA-N	0	0	330.512	4.979	1	30		EJEFRN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C/C=N/O	ZINC000118922683	221204221	/nfs/dbraw/zinc/20/42/21/221204221.db2.gz	ANMNVBUOFSRPMF-OJPGIRDBSA-N	0	0	331.500	4.776	1	30		EJEFRN
CCCCN(C(C)=O)[C@@H]1CC/C(C)=C\CC(C)(C)/C=C/C(=O)[C@@H]1C	ZINC000169291161	528316253	/nfs/dbraw/zinc/31/62/53/528316253.db2.gz	QUPBUBNBAHIKBJ-KAOCKVNWSA-N	0	0	333.516	4.921	1	30		EJEFRN
C=C1[C@@H]2CC(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC	ZINC000014495797	571710498	/nfs/dbraw/zinc/71/04/98/571710498.db2.gz	ORVROQPLYIDWBD-MLLMJLFSSA-N	0	0	330.468	4.638	1	30	endogenous,in-man	EJEFRN
CC1=C2c3ccc4n[nH]cc4c3C[C@]2(Cc2ccc(F)cc2)CCC1=O	ZINC000034633813	581092188	/nfs/dbraw/zinc/09/21/88/581092188.db2.gz	SVRLWGHOCNZNAU-JOCHJYFZSA-N	0	0	346.405	4.624	1	30		EJEFRN
COC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)C1=O	ZINC000049793313	214032518	/nfs/dbraw/zinc/03/25/18/214032518.db2.gz	DVKAFVFWYAIMKZ-SFPRVHAESA-N	0	0	342.479	4.784	1	30		EJEFRN
Cc1ccc(/N=N/C=C2/Nc3ccc(Br)cc3C2=O)cc1	ZINC000049784660	214031879	/nfs/dbraw/zinc/03/18/79/214031879.db2.gz	MDLZYQRXAHMIOO-BNLFLZSFSA-N	0	0	342.196	4.991	1	30		EJEFRN
N#Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1	ZINC000004239280	210149524	/nfs/dbraw/zinc/14/95/24/210149524.db2.gz	UZMXTQWMTLSROV-UHFFFAOYSA-N	0	0	336.398	4.781	1	30		EJEFRN
CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2cc(O)c(C(C)C)cc21	ZINC000066113263	215014021	/nfs/dbraw/zinc/01/40/21/215014021.db2.gz	PBWYWMUNSHLHRZ-UYAOXDASSA-N	0	0	328.452	4.996	1	30	in-vitro	EJEFRN
COc1cc2c(c(OC)c1)C(=O)C(=Cc1ccc(C(C)(C)C)cc1)N2	ZINC000102059167	219182929	/nfs/dbraw/zinc/18/29/29/219182929.db2.gz	BQMJKMAICDRELB-YVLHZVERSA-N	0	0	337.419	4.651	1	30		EJEFRN
O=C1c2ccccc2C(=O)C(Nc2ccccc2)=C1Nc1ccccc1	ZINC000103087954	219254604	/nfs/dbraw/zinc/25/46/04/219254604.db2.gz	HTQYGVOVAUJXMF-UHFFFAOYSA-N	0	0	340.382	4.501	1	30		EJEFRN
COc1ccc2nc(/N=C/c3ccc(Br)cc3)sc2c1	ZINC000103189275	219267595	/nfs/dbraw/zinc/26/75/95/219267595.db2.gz	VLMNHXZJFXAYGU-RQZCQDPDSA-N	0	0	347.237	4.818	1	30		EJEFRN
Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2)c(C)c1	ZINC000103259629	219277750	/nfs/dbraw/zinc/27/77/50/219277750.db2.gz	LBAWPQWXFPADFF-UHFFFAOYSA-N	0	0	345.402	4.708	1	30		EJEFRN
Brc1ccc2cc(C#Cc3cc4ccccc4[nH]3)[nH]c2c1	ZINC000103259886	219277809	/nfs/dbraw/zinc/27/78/09/219277809.db2.gz	IMROBEAZTQIWOE-UHFFFAOYSA-N	0	0	335.204	4.812	1	30		EJEFRN
N#Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1	ZINC000103289663	219284757	/nfs/dbraw/zinc/28/47/57/219284757.db2.gz	QSDCZVYSKWLJNQ-UHFFFAOYSA-N	0	0	349.393	4.642	1	30		EJEFRN
C=C(CCCc1ccccc1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1	ZINC000085549904	291009967	/nfs/dbraw/zinc/00/99/67/291009967.db2.gz	MAJDPHJRRGCCME-FADBTOOJSA-N	0	0	342.523	4.894	1	30	biogenic,in-vitro	EJEFRN
C=C(C1CCCCC1)[C@@H]1C[C@H]2[C@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@@H]1C2	ZINC000085549864	291010005	/nfs/dbraw/zinc/01/00/05/291010005.db2.gz	GQOGLVAIPPVDFM-VEYVBMQYSA-N	0	0	330.512	4.617	1	30	biogenic,in-vitro	EJEFRN
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CC(=O)c1ccoc1	ZINC000039093281	291010154	/nfs/dbraw/zinc/01/01/54/291010154.db2.gz	DVUUHZNLLSLOKO-GKBFQHABSA-N	0	0	344.451	4.804	1	30	biogenic,in-vitro	EJEFRN
C=CCOC(=O)[C@@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O	ZINC000039308659	213234054	/nfs/dbraw/zinc/23/40/54/213234054.db2.gz	VAFAGZWDOTXSIX-BPUTZDHNSA-N	0	0	344.476	4.614	1	30		EJEFRN
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@]3(C/C4=N\O)CC[C@@H]12	ZINC000036387877	213093568	/nfs/dbraw/zinc/09/35/68/213093568.db2.gz	SIEBAZVBQXPWFH-NSNBZVFHSA-N	0	0	347.499	4.793	1	30		EJEFRN
CCCCCCCCCc1ccc(C[NH2+]C[C@@H](F)CC(=O)[O-])cc1	ZINC000036178223	213074363	/nfs/dbraw/zinc/07/43/63/213074363.db2.gz	RFNNVHCCTIWJLY-IBGZPJMESA-N	0	0	337.479	4.882	1	30		EJEFRN
CCCCCCCCCCCC[S@@](=O)CC(=O)C(F)(F)F	ZINC000036079987	213060777	/nfs/dbraw/zinc/06/07/77/213060777.db2.gz	HIQQJIUOQKSANW-NRFANRHFSA-N	0	0	328.440	4.787	1	30	in-vivo	EJEFRN
Cc1cccc(/C=C2/C(=O)/C(=C/c3ccccc3C)[C@H]3CC[C@@H]2N3C)c1	ZINC000035470832	213031319	/nfs/dbraw/zinc/03/13/19/213031319.db2.gz	TVTUZJOOHPRPGA-DWDXMDAUSA-N	0	0	343.470	4.816	1	30		EJEFRN
CCCC[C@@]12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2	ZINC000033360058	202259421	/nfs/dbraw/zinc/25/94/21/202259421.db2.gz	FTEBGBCQCYMDPH-QGZVFWFLSA-N	0	0	335.241	4.594	1	30		EJEFRN
COc1ccc(C=NNc2cc(C)nc3ccccc32)c2ccccc12	ZINC000035000973	213003954	/nfs/dbraw/zinc/00/39/54/213003954.db2.gz	MUEYRTUESVDUQJ-OEAKJJBVSA-N	0	0	341.414	4.573	1	30		EJEFRN
CC(C)CCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N	ZINC000033867257	212965750	/nfs/dbraw/zinc/96/57/50/212965750.db2.gz	HHIPYFPMSYNZCU-UHFFFAOYSA-N	0	0	345.613	4.732	1	30		EJEFRN
COc1ccc(C(=O)N2c3ccccc3Oc3cc(C#N)ccc32)cc1	ZINC000072109654	216010209	/nfs/dbraw/zinc/01/02/09/216010209.db2.gz	JNDAHXOWDRYLBK-UHFFFAOYSA-N	0	0	342.354	4.651	1	30		EJEFRN
Cc1ccc(/C(=N/O)N2CCCC2)c(Oc2ccc3ccccc3c2)n1	ZINC000072186542	216068007	/nfs/dbraw/zinc/06/80/07/216068007.db2.gz	QZQUSGDRSLTTLI-ATJXCDBQSA-N	0	0	347.418	4.567	1	30		EJEFRN
CCCCCCCCCc1ccc(C[NH2+]C[C@H](F)CC(=O)[O-])cc1	ZINC000036178220	202317108	/nfs/dbraw/zinc/31/71/08/202317108.db2.gz	RFNNVHCCTIWJLY-LJQANCHMSA-N	0	0	337.479	4.882	1	30		EJEFRN
Cc1ccc(/N=C2\CCCN2C(=O)c2ccc(F)cc2)cc1Cl	ZINC000000341112	209541932	/nfs/dbraw/zinc/54/19/32/209541932.db2.gz	FDOIYMRNNIWNBP-HEHNFIMWSA-N	0	0	330.790	4.754	1	30		EJEFRN
Cc1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c(C)c1	ZINC000027522368	212560384	/nfs/dbraw/zinc/56/03/84/212560384.db2.gz	KMJVQXUIJQLIPA-UHFFFAOYSA-N	0	0	332.403	4.579	1	30		EJEFRN
CCCCCCCCCCCCC[P@](=O)(NCC(N)=O)OCC	ZINC000073293759	216373760	/nfs/dbraw/zinc/37/37/60/216373760.db2.gz	HNGKYNJXWDJGCX-HSZRJFAPSA-N	0	0	348.468	4.602	1	30		EJEFRN
CCOc1ccc(/C=C/C(=O)c2cc(C)c(C)cc2O)cc1OCC	ZINC000073293416	216374409	/nfs/dbraw/zinc/37/44/09/216374409.db2.gz	TYDVVAJNQBOCGL-VQHVLOKHSA-N	0	0	340.419	4.703	1	30		EJEFRN
N#Cc1c(=O)c2c[nH]ccc-2nc1-c1ccc(-c2ccccc2F)cc1	ZINC000073312684	203264061	/nfs/dbraw/zinc/26/40/61/203264061.db2.gz	GLRRLFABHSQGDD-UHFFFAOYSA-N	0	0	341.345	4.680	1	30		EJEFRN
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccsc2)C2=C(CCCC2=O)N1	ZINC000019928486	212085342	/nfs/dbraw/zinc/08/53/42/212085342.db2.gz	KXDTXQRPYIWMOM-FDCFBWIESA-N	0	0	345.464	4.756	1	30		EJEFRN
CC(=O)OC/C(=C/c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1	ZINC000103275500	204072186	/nfs/dbraw/zinc/07/21/86/204072186.db2.gz	TWZJQNPTYMXKMR-GDNBJRDFSA-N	0	0	349.213	4.823	1	30		EJEFRN
CCCCCCCc1cn(C[C@@H]2Cc3c(ccc4ccccc34)O2)nn1	ZINC000049709479	214029120	/nfs/dbraw/zinc/02/91/20/214029120.db2.gz	IIUZUJKWXKTALE-IBGZPJMESA-N	0	0	349.478	4.948	1	30		EJEFRN
CCCCCCCc1cn(C[C@H]2Cc3c(ccc4ccccc34)O2)nn1	ZINC000049709482	214029125	/nfs/dbraw/zinc/02/91/25/214029125.db2.gz	IIUZUJKWXKTALE-LJQANCHMSA-N	0	0	349.478	4.948	1	30		EJEFRN
COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c2c1C=CC(C)(C)O2	ZINC000084653579	217627345	/nfs/dbraw/zinc/62/73/45/217627345.db2.gz	PPXQLCQEAYMDNU-UXBLZVDNSA-N	0	0	338.378	4.915	1	30		EJEFRN
C=C1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	ZINC000095582292	218440341	/nfs/dbraw/zinc/44/03/41/218440341.db2.gz	OJQGTFQNCPMGCB-YZWRWILZSA-N	0	0	330.512	4.761	1	30		EJEFRN
C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118930169	221204976	/nfs/dbraw/zinc/20/49/76/221204976.db2.gz	WGIMTKVWTJMLDA-ODGMAUQTSA-N	0	0	329.484	4.985	1	30		EJEFRN
COc1ccc(/C=N/OCc2ccc(Cl)cc2Cl)c(OC)c1	ZINC000003320734	523453386	/nfs/dbraw/zinc/45/33/86/523453386.db2.gz	ULQINKFQVMKLLU-DJKKODMXSA-N	0	0	340.206	4.561	1	30		EJEFRN
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C/CC/C(C)=C\C[C@@H]12	ZINC000169290291	526757914	/nfs/dbraw/zinc/75/79/14/526757914.db2.gz	NYEBMQJPLBYHSD-WIYOHXRNSA-N	0	0	346.511	4.966	1	30		EJEFRN
CS/C=C/C(=O)O[C@H]1C[C@@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1	ZINC000014450792	571708054	/nfs/dbraw/zinc/70/80/54/571708054.db2.gz	HDHDUJDLKYTRAS-PPEMJJHNSA-N	0	0	336.497	4.527	1	30	endogenous,in-man	EJEFRN
C=C(Br)COc1ccc2c3ccccc3c(=O)oc2c1C	ZINC000045495677	581091755	/nfs/dbraw/zinc/09/17/55/581091755.db2.gz	GGTNLZBSSNHXRY-UHFFFAOYSA-N	0	0	345.192	4.542	1	30	in-vivo	EJEFRN