smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@@H](O)/C(C)=C\C1=O	ZINC000095591334	185014633	/nfs/dbraw/zinc/01/46/33/185014633.db2.gz	AGMVUQMPIYDZOG-HOHRPOLTSA-N	0	0	268.353	1.495	1	30		CDEFRN
CCC(=O)ON1C(=O)COc2c(Cl)cccc21	ZINC000103221084	136524603	/nfs/dbraw/zinc/52/46/03/136524603.db2.gz	NFOMWWPOCPVNQG-UHFFFAOYSA-N	0	0	255.657	1.934	1	30		CDEFRN
C=C1C(=O)O[C@@H]2/C=C(C)/C=C\[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	ZINC000102935256	185800001	/nfs/dbraw/zinc/80/00/01/185800001.db2.gz	XTYQOHXCXBVUDL-HEBZFUDHSA-N	0	0	262.305	1.509	1	30		CDEFRN
CC(NCCc1ccc(O)cc1)=C1C(=O)C=C(C)OC1=O	ZINC000103004216	185802724	/nfs/dbraw/zinc/80/27/24/185802724.db2.gz	CKQAISMRSOWOPL-PTNGSMBKSA-N	0	0	287.315	1.828	1	30		CDEFRN
Cc1ccccc1[C@@H]1O[C@@H]1S(=O)(=O)N1CCOCC1	ZINC000026295032	171479404	/nfs/dbraw/zinc/47/94/04/171479404.db2.gz	PCJDOHSCMMAEFE-QWHCGFSZSA-N	0	0	283.349	1.054	1	30		CDEFRN
Cc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N	ZINC000040402673	174253549	/nfs/dbraw/zinc/25/35/49/174253549.db2.gz	FNUHPWGRYZKZOK-UHFFFAOYSA-N	0	0	277.715	1.452	1	30		CDEFRN
COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1	ZINC000040423229	174258275	/nfs/dbraw/zinc/25/82/75/174258275.db2.gz	OEYXETAXVXPYMF-UHFFFAOYSA-N	0	0	298.346	1.561	1	30		CDEFRN
CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC#N	ZINC000057522216	521852942	/nfs/dbraw/zinc/85/29/42/521852942.db2.gz	WMERLGNSWALBJL-WCQYABFASA-N	0	0	274.320	1.898	1	30		CDEFRN
CC1=C2[C@@]3(C)OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	ZINC000003983902	560193046	/nfs/dbraw/zinc/19/30/46/560193046.db2.gz	LBQNOOYVLSOZHB-BCGAFQCHSA-N	0	0	276.332	1.781	3	30	in-vitro	CDEFRN
COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@]2(C)O[C@@H]12	ZINC000015044951	290828771	/nfs/dbraw/zinc/82/87/71/290828771.db2.gz	VIORQNDMAWQQCV-IPYPFGDCSA-N	0	0	288.255	1.557	1	30	biogenic,in-vitro	CDEFRN
CC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000003781988	169911789	/nfs/dbraw/zinc/91/17/89/169911789.db2.gz	QFZMWCMMDSCJDS-OLZOCXBDSA-N	0	0	260.293	1.267	1	30		CDEFRN
C[NH+](C)c1[n-]c(=O)c(C#N)c2c1CCN2Cc1ccccc1	ZINC000008606833	170342635	/nfs/dbraw/zinc/34/26/35/170342635.db2.gz	GNHCWPDUQPKJES-UHFFFAOYSA-N	0	0	294.358	1.875	3	30		CDEFRN
COC1=CC(=O)c2c(c(CO)c(C)n2C2CC2)C1=O	ZINC000026975523	171504481	/nfs/dbraw/zinc/50/44/81/171504481.db2.gz	PFGYSGGDSPSARJ-UHFFFAOYSA-N	0	0	261.277	1.533	1	30		CDEFRN
Cc1[nH]c(-c2cccc(C)c2C)nc1C(=O)N=C(N)N	ZINC000040861566	174426063	/nfs/dbraw/zinc/42/60/63/174426063.db2.gz	ZPTQRRCKMKKEFL-UHFFFAOYSA-N	0	0	271.324	1.416	1	30		CDEFRN
C=CCCOC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000058538476	175626888	/nfs/dbraw/zinc/62/68/88/175626888.db2.gz	MVXLWYPLSSPSCK-OAHLLOKOSA-N	0	0	290.363	1.400	1	30		CDEFRN
NS(=O)(=O)c1ccccc1C#Cc1cccc(F)c1	ZINC000072122920	176319941	/nfs/dbraw/zinc/31/99/41/176319941.db2.gz	ZKQUDWOVNSMSPF-UHFFFAOYSA-N	0	0	275.304	1.873	1	30		CDEFRN
CC1=CC(=O)C([C@]2(C)CC(=O)C(C)(C)[C@@H]2O)=CC1=O	ZINC000085842603	571789474	/nfs/dbraw/zinc/78/94/74/571789474.db2.gz	KHRRUNIMAKHJPR-ZFWWWQNUSA-N	0	0	262.305	1.377	1	30	endogenous,in-man	CDEFRN
C=C1CC[C@H]2[C@@H](OC(=O)[C@H]2C)[C@H](O)[C@@]2(C)CC[C@@H]1O2	ZINC000015164223	574413842	/nfs/dbraw/zinc/41/38/42/574413842.db2.gz	XJRRUWSFQFWDFM-PLXWNWTRSA-N	0	0	266.337	1.813	1	30	endogenous,in-man	CDEFRN
O=[N+]([O-])N=C1NCC[C@H]1Cc1ccc(Cl)nc1	ZINC000103180474	185814365	/nfs/dbraw/zinc/81/43/65/185814365.db2.gz	GXPHAXSSXSEDOA-QMMMGPOBSA-N	0	0	254.677	1.477	1	30		CDEFRN
O=C1NC(=O)[C@](CS)(CSCc2ccccc2)N1	ZINC000005889523	170150872	/nfs/dbraw/zinc/15/08/72/170150872.db2.gz	CFYCZWGZPDQOTF-LBPRGKRZSA-N	0	0	282.390	1.428	1	30		CDEFRN
C#Cn1cc(-c2ccc(F)cc2)nc1C#CCCO	ZINC000072175382	176334013	/nfs/dbraw/zinc/33/40/13/176334013.db2.gz	ILBHDEZWAPRBRP-UHFFFAOYSA-N	0	0	254.264	1.862	1	30		CDEFRN
CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@]3(CO3)[C@@H]2[C@H]1O	ZINC000095911304	560058261	/nfs/dbraw/zinc/05/82/61/560058261.db2.gz	JYYJNCXCPHTXID-DEPYFDJDSA-N	0	0	254.370	1.960	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CCC(=C)[C@]21O	ZINC000015056177	571729553	/nfs/dbraw/zinc/72/95/53/571729553.db2.gz	CFUWPZZLCJXNSQ-OGMFBOKVSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C=C(COC(C)=O)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1O	ZINC000013305821	571696643	/nfs/dbraw/zinc/69/66/43/571696643.db2.gz	JWOFLZQIQQWHRY-HUUCEWRRSA-N	0	0	276.288	1.803	1	30	endogenous,in-man	CDEFRN
Cc1cccc(CCN2CC=C(CCC(=O)NO)C2=O)c1	ZINC000095579350	185011601	/nfs/dbraw/zinc/01/16/01/185011601.db2.gz	JYNDTBDAWLCWJJ-UHFFFAOYSA-N	0	0	288.347	1.592	1	30		CDEFRN
COc1ccc(C=Nn2cnc3n[nH]cc3c2=O)cc1OC	ZINC000096911047	185128932	/nfs/dbraw/zinc/12/89/32/185128932.db2.gz	OCMIVBYLDPDZIH-UBKPWBPPSA-N	0	0	299.290	1.019	1	30		CDEFRN
CNc1nc(NC)nc(NC2(C#N)CCCCC2)n1	ZINC000096924104	185130709	/nfs/dbraw/zinc/13/07/09/185130709.db2.gz	RUVRXILFURZNCO-UHFFFAOYSA-N	0	0	261.333	1.593	1	30		CDEFRN
O=C(NO)c1ccc(CN2CC(=O)Nc3ccccc32)cc1	ZINC000040933833	134875039	/nfs/dbraw/zinc/87/50/39/134875039.db2.gz	NMPXWJSMMNHRED-UHFFFAOYSA-N	0	0	297.314	1.764	1	30		CDEFRN
CC1=C(C(=O)N(C)CCC#N)C2(CCCCC2)OC1=O	ZINC000005058833	170062162	/nfs/dbraw/zinc/06/21/62/170062162.db2.gz	CVJXCFLZZXQUDM-UHFFFAOYSA-N	0	0	276.336	1.935	3	30		CDEFRN
CC(=O)OCCOCNC(=S)N/N=C(\C)c1ccco1	ZINC000005811912	170142368	/nfs/dbraw/zinc/14/23/68/170142368.db2.gz	GNXQQYQAODIHLN-NTEUORMPSA-N	0	0	299.352	1.005	1	30		CDEFRN
COc1ccccc1C=NNC(=N)c1ccccn1	ZINC000005960955	170162598	/nfs/dbraw/zinc/16/25/98/170162598.db2.gz	SELWMUSSOZDBSJ-YVLHZVERSA-N	0	0	254.293	1.830	3	30		CDEFRN
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H]1O	ZINC000006004831	170166929	/nfs/dbraw/zinc/16/69/29/170166929.db2.gz	ZEZFRBHOAWDOET-QILMPBLNSA-N	0	0	266.337	1.813	1	30		CDEFRN
O=C1O[C@@H](Cc2ccccn2)C(=O)C1=C1NCCCCN1	ZINC000008685038	170345382	/nfs/dbraw/zinc/34/53/82/170345382.db2.gz	RHNGUVLVJDGYDM-NSHDSACASA-N	0	0	287.319	1.144	1	30		CDEFRN
Cn1cnc([N+](=O)[O-])c1/C=C1\Oc2ccccc2C1=O	ZINC000028958492	171582152	/nfs/dbraw/zinc/58/21/52/171582152.db2.gz	UKKAZUGLLLAAAV-WDZFZDKYSA-N	0	0	271.232	1.945	1	30		CDEFRN
C[C@H]1C=CNC2=C1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000040412311	174254578	/nfs/dbraw/zinc/25/45/78/174254578.db2.gz	AOKFYYGTQSMJSR-LURJTMIESA-N	0	0	257.245	1.484	1	30		CDEFRN
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(C)[C@@H](O)C1	ZINC000100257486	560053366	/nfs/dbraw/zinc/05/33/66/560053366.db2.gz	HSKDIWXLQLBLPQ-CJJZWMLWSA-N	0	0	266.337	1.011	1	30	endogenous,in-man	CDEFRN
COc1c2ccoc2nc2c1C(=O)C=C(OC)C2=O	ZINC000014588000	560222612	/nfs/dbraw/zinc/22/26/12/560222612.db2.gz	OZZADBLNBUOXLV-UHFFFAOYSA-N	0	0	259.217	1.746	1	30	biogenic,in-vitro	CDEFRN
COC1=C(OC)C(=O)C(C)C(=CCCCCO)C1=O	ZINC000095582243	185010915	/nfs/dbraw/zinc/01/09/15/185010915.db2.gz	KNGSUKZGWKUMRK-UHFFFAOYSA-N	0	0	268.309	1.512	1	30		CDEFRN
C=C1[C@H]2[C@@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C=O)[C@]2(O)OC	ZINC000085546435	290820434	/nfs/dbraw/zinc/82/04/34/290820434.db2.gz	AASRFJUQYNWKGQ-JLZCTACVSA-N	0	0	266.337	1.121	1	30	biogenic,in-vitro	CDEFRN
COc1cc(NC2=NCCO2)cc(OC)c1OC	ZINC000103195201	185815654	/nfs/dbraw/zinc/81/56/54/185815654.db2.gz	DKCPSRXAUMUGKB-UHFFFAOYSA-N	0	0	252.270	1.320	1	30		CDEFRN
CC1=C2C3=C(C(=O)C[C@@H](C)C3)[C@@H](C)C[C@]2(O)OC1=O	ZINC000070451211	290824372	/nfs/dbraw/zinc/82/43/72/290824372.db2.gz	GOVDXHQBFLNYLG-VQLIFVOLSA-N	0	0	262.305	1.884	1	30	biogenic,in-vitro	CDEFRN
Cc1cnc(/N=C/C=C/c2cnc([N+](=O)[O-])n2C)n1C	ZINC000169324499	188658325	/nfs/dbraw/zinc/65/83/25/188658325.db2.gz	LTVSXUPOJMDLJM-UAWWFITHSA-N	0	0	274.284	1.786	1	30		CDEFRN
C=CCOC1=C(OC(C)=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	ZINC000001857424	169760863	/nfs/dbraw/zinc/76/08/63/169760863.db2.gz	SNUSGDPWNYHOPC-VHSXEESVSA-N	0	0	298.291	1.041	1	30		CDEFRN
N=C(NN=c1[nH]c2cc([N+](=O)[O-])ccc2o1)c1ccccn1	ZINC000006009969	170168515	/nfs/dbraw/zinc/16/85/15/170168515.db2.gz	SIEDEFZPEHSZPB-UHFFFAOYSA-N	0	0	298.262	1.863	1	30		CDEFRN
Cc1csc(N=NCc2c(CO)cnc(C)c2O)n1	ZINC000006072118	170174376	/nfs/dbraw/zinc/17/43/76/170174376.db2.gz	GLIPUEYXDMHEKK-LNKIKWGQSA-N	0	0	278.337	1.799	1	30		CDEFRN
C=CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O	ZINC000013473632	170553909	/nfs/dbraw/zinc/55/39/09/170553909.db2.gz	MJCQAXMJLOGLCR-UHFFFAOYSA-N	0	0	282.303	1.276	1	30		CDEFRN
CC1(C)C[C@@H](O)C2=C(O1)c1ccccc1C(=O)C2=O	ZINC000040764481	174397101	/nfs/dbraw/zinc/39/71/01/174397101.db2.gz	QIUKBJVEYYJXJX-SNVBAGLBSA-N	0	0	258.273	1.723	1	30		CDEFRN
CC[C@H](C)[C@H](C#CC(=O)OC)O/C=C/C(=O)OC	ZINC000049088554	521904941	/nfs/dbraw/zinc/90/49/41/521904941.db2.gz	XYFKMAQLMNKBLE-WRSFFWLLSA-N	0	0	254.282	1.281	1	30		CDEFRN
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1	ZINC000095554336	185007842	/nfs/dbraw/zinc/00/78/42/185007842.db2.gz	SNYYREXJNOFZFK-CHWSQXEVSA-N	0	0	277.368	1.445	1	30		CDEFRN
CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2S1	ZINC000095583017	185012003	/nfs/dbraw/zinc/01/20/03/185012003.db2.gz	CWYRLUVMNRQYNF-UHFFFAOYSA-N	0	0	281.362	1.707	1	30		CDEFRN
C#CCN1c2ncccc2C(=O)N(C)c2cccnc21	ZINC000005852316	170147463	/nfs/dbraw/zinc/14/74/63/170147463.db2.gz	AIKOKMWUXHZPSY-UHFFFAOYSA-N	0	0	264.288	1.838	1	30		CDEFRN
Cc1ccccc1CNC(=O)[C@@H](CC(C)C)C(=O)NO	ZINC000035269424	172091704	/nfs/dbraw/zinc/09/17/04/172091704.db2.gz	JBRDQNWBXUPGBO-CYBMUJFWSA-N	0	0	278.352	1.779	1	30		CDEFRN
Cc1ccccc1CNC(=O)[C@H](CC(C)C)C(=O)NO	ZINC000035269425	172092272	/nfs/dbraw/zinc/09/22/72/172092272.db2.gz	JBRDQNWBXUPGBO-ZDUSSCGKSA-N	0	0	278.352	1.779	1	30		CDEFRN
C/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/[C@@H](C)O)C1=O	ZINC000044360013	175167204	/nfs/dbraw/zinc/16/72/04/175167204.db2.gz	SDJFAZYNJXZUJT-YWQNJCSNSA-N	0	0	292.331	1.841	1	30	in-vivo	CDEFRN
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@@H]1c1ccccc1	ZINC000072113209	176317523	/nfs/dbraw/zinc/31/75/23/176317523.db2.gz	AHZVYVPVHRHEHF-MYPMTAMASA-N	0	0	274.272	1.540	1	30		CDEFRN
N#Cc1cccc(N2C[C@H]3N=C(c4ccccn4)O[C@H]3C2)c1	ZINC000064539484	526714399	/nfs/dbraw/zinc/71/43/99/526714399.db2.gz	UDDKMAVCHONARO-CVEARBPZSA-N	0	0	290.326	1.987	1	30		CDEFRN
C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@H]12	ZINC000014497899	571711233	/nfs/dbraw/zinc/71/12/33/571711233.db2.gz	QPXLDBMZJNDASA-DLXBUUHESA-N	0	0	262.305	1.535	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@@H](O)[C@H]2C	ZINC000100778947	571829686	/nfs/dbraw/zinc/82/96/86/571829686.db2.gz	YIGYYGXJIDAEOF-HCDMYHGNSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
COc1ccc(-c2cc(N)n3ncc(C#N)c3n2)cc1	ZINC000084709927	178918543	/nfs/dbraw/zinc/91/85/43/178918543.db2.gz	QHSBQHSGTFDHBA-UHFFFAOYSA-N	0	0	265.276	1.859	1	30		CDEFRN
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@H](O)C(=C)[C@]2(O)C1	ZINC000085757001	290818251	/nfs/dbraw/zinc/81/82/51/290818251.db2.gz	BVXPLISOTNGKBH-QKGCVVFFSA-N	0	0	252.354	1.782	1	30	biogenic,in-vitro	CDEFRN
CC(=O)OC[C@@H]1O[C@@H](C#CC(C)(C)C)C=C[C@@H]1OC(C)=O	ZINC000007991930	170312297	/nfs/dbraw/zinc/31/22/97/170312297.db2.gz	OVHXIQPFJRNNRC-ILXRZTDVSA-N	0	0	294.347	1.854	1	30		CDEFRN
C/C=C(\Cl)C1=CC(=O)[C@@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O	ZINC000014611618	170639173	/nfs/dbraw/zinc/63/91/73/170639173.db2.gz	CQHWXFJMBUFHLX-CUKLMZDVSA-N	0	0	282.723	1.711	1	30		CDEFRN
C=C1CC[C@H]2C[C@@H]1[C@@]21CO[C@]2(C=C(C)C(=O)O2)[C@H]1O	ZINC000039123067	174163830	/nfs/dbraw/zinc/16/38/30/174163830.db2.gz	WSCZAOPWNOYKPC-RCZQDCHWSA-N	0	0	262.305	1.549	1	30		CDEFRN
O=C(CCCCCn1cc(-c2ccccn2)nn1)NO	ZINC000040404157	174253636	/nfs/dbraw/zinc/25/36/36/174253636.db2.gz	GTLHXYFEKZCSHL-UHFFFAOYSA-N	0	0	275.312	1.406	1	30		CDEFRN
O=C(/C=C/c1cn(CCc2ccccc2)nn1)NO	ZINC000040424081	174258247	/nfs/dbraw/zinc/25/82/47/174258247.db2.gz	DQCRUKOOGCZZAA-VOTSOKGWSA-N	0	0	258.281	1.039	1	30		CDEFRN
C=C(COC(C)=O)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1O	ZINC000013305817	571696558	/nfs/dbraw/zinc/69/65/58/571696558.db2.gz	JWOFLZQIQQWHRY-LSDHHAIUSA-N	0	0	276.288	1.803	1	30	endogenous,in-man	CDEFRN
COc1ccc(O[C@H](C)/C(C)=N/NC(N)=S)cc1	ZINC000103271159	185823750	/nfs/dbraw/zinc/82/37/50/185823750.db2.gz	NMXGMBBAZJBMNZ-MBBDXHFBSA-N	0	0	267.354	1.672	1	30		CDEFRN
COc1cc(OC)c2c(c1)C(=O)C(C[C@@H](C)O)=CC2=O	ZINC000006442875	170201914	/nfs/dbraw/zinc/20/19/14/170201914.db2.gz	VYRGVJGVZIRPIM-MRVPVSSYSA-N	0	0	276.288	1.780	1	30		CDEFRN
C=CCNC(=O)[C@H]1CC(c2cnn(CC)c2C)=NO1	ZINC000006804886	170245251	/nfs/dbraw/zinc/24/52/51/170245251.db2.gz	GVZCFODRNDXIQY-GFCCVEGCSA-N	0	0	262.313	1.007	1	30		CDEFRN
CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	ZINC000013116533	170533090	/nfs/dbraw/zinc/53/30/90/170533090.db2.gz	YMUOZXZDDBRJEP-KRZNOGTGSA-N	0	0	262.305	1.390	1	30		CDEFRN
N#C/C(=N\OC(=O)N1CCOCC1)c1ccccc1	ZINC000034799711	171868115	/nfs/dbraw/zinc/86/81/15/171868115.db2.gz	GBCXKVPUVIXEDZ-NTCAYCPXSA-N	0	0	259.265	1.383	1	30		CDEFRN
C=C[C@@H]1[C@H]2C=C(C(=O)[O-])C[C@]1([NH2+]C)c1ccc(=O)[nH]c1C2	ZINC000040937253	174436961	/nfs/dbraw/zinc/43/69/61/174436961.db2.gz	WGXNRDCZCRXOMJ-YRXQGLPXSA-N	0	0	286.331	1.179	1	30		CDEFRN
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12	ZINC000045260387	175337195	/nfs/dbraw/zinc/33/71/95/175337195.db2.gz	LODZVZHIOMSXPI-UHFFFAOYSA-N	0	0	295.258	1.101	1	30	in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2C[C@](C)(O)C3=CC[C@](C)(O)[C@@H]3C[C@H]12	ZINC000066156634	175754929	/nfs/dbraw/zinc/75/49/29/175754929.db2.gz	SKXYOUKPVUIPFP-SLTBLMCHSA-N	0	0	264.321	1.326	1	30		CDEFRN
C[C@]1(O)COC2=C(Cl)C(=O)C(=O)c3cccc1c32	ZINC000072105978	176316378	/nfs/dbraw/zinc/31/63/78/176316378.db2.gz	IQGOWCHWGZDAAB-ZDUSSCGKSA-N	0	0	264.664	1.597	1	30		CDEFRN
C=C[C@@H]1C[C@@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	ZINC000261497075	571862784	/nfs/dbraw/zinc/86/27/84/571862784.db2.gz	MATQAMIEUDKYBO-RIEGTJTDSA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
O=C(CCC1=CCCN(CCc2ccccc2)C1=O)NO	ZINC000036338669	581101879	/nfs/dbraw/zinc/10/18/79/581101879.db2.gz	PMJZRLCAKPWBMS-UHFFFAOYSA-N	0	0	288.347	1.673	1	30		CDEFRN
N#CC1(Nc2nc(N)nc(Cl)n2)CCCCC1	ZINC000096924119	185130966	/nfs/dbraw/zinc/13/09/66/185130966.db2.gz	SFEDTPHGUUCUHY-UHFFFAOYSA-N	0	0	252.709	1.746	1	30		CDEFRN
O=C1CCCN1CC#Cc1cc(C2CCC2)ncn1	ZINC000585145278	358211839	/nfs/dbraw/zinc/21/18/39/358211839.db2.gz	KULVFMAEWRHSNR-UHFFFAOYSA-N	0	0	255.321	1.718	2	30		CDEFRN
C(=N\n1cnnc1)\c1ccc(N2CCOCC2)s1	ZINC000003230259	169869785	/nfs/dbraw/zinc/86/97/85/169869785.db2.gz	DFOLIZKNAOSKGK-AUWJEWJLSA-N	0	0	263.326	1.058	1	30		CDEFRN
COc1ccc(C2=CC3=CC(=O)[C@](C)(O)C(=O)C3=CO2)cc1	ZINC000013815613	170597542	/nfs/dbraw/zinc/59/75/42/170597542.db2.gz	BTXIJBYTUHGAQY-KRWDZBQOSA-N	0	0	298.294	1.779	3	30		CDEFRN
O=C(CCC1CCN(C(=O)c2ccccc2)CC1)NO	ZINC000071318940	176122482	/nfs/dbraw/zinc/12/24/82/176122482.db2.gz	RWBBRVYFAHTHSI-UHFFFAOYSA-N	0	0	276.336	1.824	1	30		CDEFRN
CC(=O)Nc1ncnc2[nH]c(-c3cccc(C#N)c3)nc21	ZINC000058582675	519753560	/nfs/dbraw/zinc/75/35/60/519753560.db2.gz	ZVCGPTUKMGZDPU-UHFFFAOYSA-N	0	0	278.275	1.850	1	30		CDEFRN
CC(C)n1nc(C#Cc2cccnc2)c2c1ncnc2N	ZINC000058541984	520065320	/nfs/dbraw/zinc/06/53/20/520065320.db2.gz	NYVMTNNWZOHTJT-UHFFFAOYSA-N	0	0	278.319	1.784	1	30	in-vitro	CDEFRN
C=C[C@]1(O)CC(NCCc2ccc(O)cc2)=CC1=O	ZINC000013354624	560214831	/nfs/dbraw/zinc/21/48/31/560214831.db2.gz	QNQUWKMQUOYBLF-HNNXBMFYSA-N	0	0	259.305	1.298	1	30	in-vitro	CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12	ZINC000100778063	571826575	/nfs/dbraw/zinc/82/65/75/571826575.db2.gz	ZAPNUFCAIXITRW-FLJIRXQOSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
CON=Cc1c(N)ncnc1Nc1ccc2n[nH]cc2c1	ZINC000029044779	581096181	/nfs/dbraw/zinc/09/61/81/581096181.db2.gz	NTGHOCDQFNLSLU-NGYBGAFCSA-N	0	0	283.295	1.659	1	30		CDEFRN
CC(=O)Nc1ccc2c(c1)/C(=N/NC(N)=S)CCS2	ZINC000084728414	178921591	/nfs/dbraw/zinc/92/15/91/178921591.db2.gz	VGHMWAAZEFCSNM-XNTDXEJSSA-N	0	0	294.405	1.678	1	30		CDEFRN
C=C(CO)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1	ZINC000095911982	290818260	/nfs/dbraw/zinc/81/82/60/290818260.db2.gz	BTDPURYQPFUDPF-OKNSCYNVSA-N	0	0	252.354	1.639	1	30	biogenic,in-vitro	CDEFRN
CCOc1cc(CN2CCNC2=N[N+](=O)[O-])cnc1Cl	ZINC000103186162	185814885	/nfs/dbraw/zinc/81/48/85/185814885.db2.gz	AWGPXVMGBCEGFI-UHFFFAOYSA-N	0	0	299.718	1.087	1	30		CDEFRN
N#Cc1cccc(N2C[C@H]3OC(c4ccccn4)=N[C@H]3C2)c1	ZINC000169296609	188656446	/nfs/dbraw/zinc/65/64/46/188656446.db2.gz	UDDKMAVCHONARO-JKSUJKDBSA-N	0	0	290.326	1.987	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@H]12	ZINC000256003026	190000943	/nfs/dbraw/zinc/00/09/43/190000943.db2.gz	TVKYSIIBPQZNFW-ZZEHVWSGSA-N	0	0	266.337	1.572	1	30		CDEFRN
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12	ZINC000013116534	170532956	/nfs/dbraw/zinc/53/29/56/170532956.db2.gz	YMUOZXZDDBRJEP-PAPVNZJLSA-N	0	0	262.305	1.390	1	30		CDEFRN
[N-]=[N+]=Nc1ccc(-c2cnc3nc(N)[nH]c(=O)c3n2)cc1	ZINC000013474423	170553693	/nfs/dbraw/zinc/55/36/93/170553693.db2.gz	NTUUGMJXYUVMQC-UHFFFAOYSA-N	0	0	280.251	1.904	1	30		CDEFRN
C#CCNC(=O)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1	ZINC000013656534	170574507	/nfs/dbraw/zinc/57/45/07/170574507.db2.gz	ODTICEVIFWJTKS-DZGCQCFKSA-N	0	0	293.363	1.181	3	30		CDEFRN
COC1=C(N)C(=O)c2c(ccnc2Cc2ccccc2)C1=O	ZINC000029489646	171601099	/nfs/dbraw/zinc/60/10/99/171601099.db2.gz	CZORNVYUIHYIBZ-UHFFFAOYSA-N	0	0	294.310	1.868	1	30		CDEFRN
C[C@H]1CC2=C(CO1)C(=O)c1c(O)cc(O)cc1C2=O	ZINC000045349336	175361495	/nfs/dbraw/zinc/36/14/95/175361495.db2.gz	PDEARLHDAXELBI-LURJTMIESA-N	0	0	260.245	1.582	1	30		CDEFRN
Cc1nc2cc3c(cc2c(=O)n1/N=C/c1ccco1)OCO3	ZINC000045385682	175372224	/nfs/dbraw/zinc/37/22/24/175372224.db2.gz	FHODSCYHLOAPJS-FRKPEAEDSA-N	0	0	297.270	1.909	1	30		CDEFRN
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1	ZINC000013377691	571699588	/nfs/dbraw/zinc/69/95/88/571699588.db2.gz	DIVJRNQAZRYCIO-PWNZVWSESA-N	0	0	272.385	1.367	1	30	endogenous,in-man	CDEFRN
COC1=CC(=O)[C@@H]2[C@H]3COc4ccccc4[C@H]3[C@@H]2C1=O	ZINC000102932665	185799623	/nfs/dbraw/zinc/79/96/23/185799623.db2.gz	YTIXKXBJSQXELS-FLCCKXIQSA-N	0	0	270.284	1.707	1	30		CDEFRN
COc1ccc(-c2ccc(C(=O)N=C(N)N)o2)cc1	ZINC000013642671	170571898	/nfs/dbraw/zinc/57/18/98/170571898.db2.gz	YSQLWMBTZIJXLV-UHFFFAOYSA-N	0	0	259.265	1.369	1	30		CDEFRN
C[C@H](NNC(=S)N1CCCCC1)c1cccnn1	ZINC000026975596	171504719	/nfs/dbraw/zinc/50/47/19/171504719.db2.gz	JFRRGCNHIWHGCB-JTQLQIEISA-N	0	0	265.386	1.814	1	30		CDEFRN
CCNc1ncnc2c1c(C#N)cn2COCCOC	ZINC000027094880	171507148	/nfs/dbraw/zinc/50/71/48/171507148.db2.gz	ZXUHXYMTFMAMSF-UHFFFAOYSA-N	0	0	275.312	1.355	1	30		CDEFRN
CC(=O)OCc1[nH]c2c(c1C)C(=O)C(N1CC1)=C(C)C2=O	ZINC000027106248	171507506	/nfs/dbraw/zinc/50/75/06/171507506.db2.gz	GTTCFXOKHIDTRD-UHFFFAOYSA-N	0	0	288.303	1.355	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@@H](O)C[C@@H]12	ZINC000031861912	171650756	/nfs/dbraw/zinc/65/07/56/171650756.db2.gz	RZUCCKARTVHQBW-RCOKYBRUSA-N	0	0	264.321	1.733	1	30		CDEFRN
C[C@@H]1CC(=O)C=C2CC[C@](O)([C@@](C)(O)CO)C[C@]21C	ZINC000071316967	176122253	/nfs/dbraw/zinc/12/22/53/176122253.db2.gz	KVGCNPCNZQPPFT-SDJAHQOYSA-N	0	0	268.353	1.186	1	30		CDEFRN
COCCN/C(=N\O)c1cccnc1OCC(C)C	ZINC000072181337	176334513	/nfs/dbraw/zinc/33/45/13/176334513.db2.gz	CMFHSASOQVZLDP-UHFFFAOYSA-N	0	0	267.329	1.488	1	30		CDEFRN
CC1=CC(=O)C([C@@]2(C)CC(=O)C(C)(C)[C@@H]2O)=CC1=O	ZINC000085842605	571789452	/nfs/dbraw/zinc/78/94/52/571789452.db2.gz	KHRRUNIMAKHJPR-DZGCQCFKSA-N	0	0	262.305	1.377	1	30	endogenous,in-man	CDEFRN
CC(C)C[C@H](NC(=O)Nc1ccccc1O)C(=O)NO	ZINC000095586037	185012143	/nfs/dbraw/zinc/01/21/43/185012143.db2.gz	JZHOFAUMXMFXLX-JTQLQIEISA-N	0	0	281.312	1.434	1	30		CDEFRN
N#Cc1ccc(NC(=O)c2cc3ccccn3n2)nc1	ZINC000096911175	185128887	/nfs/dbraw/zinc/12/88/87/185128887.db2.gz	CEWCYYDKPCCDMK-UHFFFAOYSA-N	0	0	263.260	1.853	1	30		CDEFRN
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	ZINC000095098980	290819715	/nfs/dbraw/zinc/81/97/15/290819715.db2.gz	ZVLOPMNVFLSSAA-JPZSTLTFSA-N	0	0	262.305	1.246	1	30	biogenic,in-vitro	CDEFRN
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(C)CC1=O	ZINC000005767500	290825669	/nfs/dbraw/zinc/82/56/69/290825669.db2.gz	BURHPZJXARNGQY-PLJUSGQGSA-N	0	0	264.321	1.219	1	30	biogenic,in-vitro	CDEFRN
CC1=CC[C@]23O[C@@]2(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	ZINC000095911963	290825063	/nfs/dbraw/zinc/82/50/63/290825063.db2.gz	NBEKTSRQPIJPOV-ROOSQCEWSA-N	0	0	264.321	1.423	1	30	biogenic,in-vitro	CDEFRN
CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1	ZINC000004118734	169934877	/nfs/dbraw/zinc/93/48/77/169934877.db2.gz	CXPFAJAHRRKOTD-UHFFFAOYSA-N	0	0	263.297	1.626	3	30		CDEFRN
COC(=O)[C@]1(C)C(OC)=CC(=O)[C@@H]2[C@@H]3CCC[C@@H]3[C@@H]21	ZINC000005883771	170149862	/nfs/dbraw/zinc/14/98/62/170149862.db2.gz	SHZJQHXFQWSACD-OVBBIOHJSA-N	0	0	264.321	1.941	1	30		CDEFRN
Cn1cc[n+](COCc2ccc(F)cc2)c1/C=N/[O-]	ZINC000027558922	171522013	/nfs/dbraw/zinc/52/20/13/171522013.db2.gz	QDJDSDJXENRAGY-UHFFFAOYSA-O	0	0	264.280	1.434	1	30		CDEFRN
C[S@@](=O)c1ccc2oc(N(N)CCC#N)nc2c1	ZINC000029409611	171598087	/nfs/dbraw/zinc/59/80/87/171598087.db2.gz	IGFMJJIGFTXXAT-SFHVURJKSA-N	0	0	264.310	1.159	1	30		CDEFRN
CC(C)C[C@@H](C(=O)NO)C(=O)NCCc1ccccc1	ZINC000035269430	172092052	/nfs/dbraw/zinc/09/20/52/172092052.db2.gz	WODYKKMWHBZSIB-CYBMUJFWSA-N	0	0	278.352	1.513	1	30	in-vivo	CDEFRN
[N-]=[N+]=Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1F	ZINC000040498266	174296050	/nfs/dbraw/zinc/29/60/50/174296050.db2.gz	RWFNWWAXGHHLIS-GOZTUDAPSA-N	0	0	279.235	1.386	1	30		CDEFRN
CC1(C)Oc2cc(N)c(C#N)c(N3CCCC3)c2C[C@@H]1O	ZINC000040632474	174358812	/nfs/dbraw/zinc/35/88/12/174358812.db2.gz	CGDTWSZBPUMEML-AWEZNQCLSA-N	0	0	287.363	1.815	1	30		CDEFRN
O=C(/C=C/c1ccc(CNC(=O)c2cccnc2)cc1)NO	ZINC000013531620	581101882	/nfs/dbraw/zinc/10/18/82/581101882.db2.gz	NOOZJYFJUZJPAV-BQYQJAHWSA-N	0	0	297.314	1.530	1	30		CDEFRN
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	ZINC000003894281	296263651	/nfs/dbraw/zinc/26/36/51/296263651.db2.gz	NGPDZEACIWDCKX-PYCMFWNTSA-N	0	0	264.321	1.470	1	30	in-man	CDEFRN
COc1ccc(C=NNC(N)N=O)cc1Br	ZINC000026835103	171500563	/nfs/dbraw/zinc/50/05/63/171500563.db2.gz	VEMNKZWDQAILNC-LFYBBSHMSA-N	0	0	287.117	1.295	1	30		CDEFRN
CNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	ZINC000029312403	171592927	/nfs/dbraw/zinc/59/29/27/171592927.db2.gz	UVCBSELEAUNBKV-OAHLLOKOSA-N	0	0	284.319	1.020	1	30		CDEFRN
COC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2F)N1	ZINC000040405705	174254167	/nfs/dbraw/zinc/25/41/67/174254167.db2.gz	RXHXGCGJNQMBMR-VIRWGQHYSA-N	0	0	266.247	1.681	1	30		CDEFRN
CC(C)=C1Oc2c(ccc(C[C@@H](C)O)c2CO)C1=O	ZINC000048920748	519393892	/nfs/dbraw/zinc/39/38/92/519393892.db2.gz	FYUKKVDWTSHXKN-SECBINFHSA-N	0	0	262.305	1.971	1	30		CDEFRN
O=C1C=C(N2CC2)C(=O)c2nc3n(c21)CCCCC3	ZINC000049783933	526958727	/nfs/dbraw/zinc/95/87/27/526958727.db2.gz	KQMWQLFDSFDFRN-UHFFFAOYSA-N	0	0	257.293	1.188	1	30		CDEFRN
C[C@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2	ZINC000038766002	560086063	/nfs/dbraw/zinc/08/60/63/560086063.db2.gz	YGFFPRMOBZCYOE-FZZIBODNSA-N	0	0	250.338	1.825	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](O)[C@@H]12	ZINC000029134501	560091447	/nfs/dbraw/zinc/09/14/47/560091447.db2.gz	BLDTUWFMPJJRPR-PNQYDXICSA-N	0	0	264.321	1.494	1	30	biogenic,in-vitro	CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H](C)C(=O)C[C@H]12	ZINC000257371765	571859179	/nfs/dbraw/zinc/85/91/79/571859179.db2.gz	ZAPNUFCAIXITRW-JVQGUCKTSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C[C@@H]1C[C@H]2C(=O)C(=O)C3=CCC[N+]4([O-])CCC[C@@]2(O)[C@]34C1	ZINC000238761015	717162755	/nfs/dbraw/zinc/16/27/55/717162755.db2.gz	OVHZWUVIORDGSD-AYXBHCITSA-N	0	0	291.347	1.575	1	30		CDEFRN
CC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000095587667	185012965	/nfs/dbraw/zinc/01/29/65/185012965.db2.gz	LEWRTVJGJKPUPC-FQEVSTJZSA-N	0	0	294.328	1.735	1	30		CDEFRN
O=C(C[C@@H](O)c1cc(Cl)cc(Cl)c1O)NO	ZINC000096931659	185132317	/nfs/dbraw/zinc/13/23/17/185132317.db2.gz	JUEDDYGDNNQQSN-SSDOTTSWSA-N	0	0	266.080	1.628	1	30		CDEFRN
N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccccc1	ZINC000084616481	178904765	/nfs/dbraw/zinc/90/47/65/178904765.db2.gz	INJITBQMFDNYGO-NSHDSACASA-N	0	0	293.273	1.176	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]3[C@]4(C)C[C@@H](O4)[C@]3(O)C(=C)CC[C@@H]12	ZINC000032302858	290819176	/nfs/dbraw/zinc/81/91/76/290819176.db2.gz	UTQNDJBAYYDNTJ-OFVCQEMXSA-N	0	0	262.305	1.343	1	30	biogenic,in-vitro	CDEFRN
CNC(=S)N/N=C(/C)c1ccc(OC)cc1O	ZINC000005842523	170145749	/nfs/dbraw/zinc/14/57/49/170145749.db2.gz	FPZBHJNCBMQKKI-QPEQYQDCSA-N	0	0	253.327	1.219	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](CC[C@@]3(C)O)C(=C)C(=O)C[C@@H]12	ZINC000005842403	170145834	/nfs/dbraw/zinc/14/58/34/170145834.db2.gz	XIHCVBVVFAUGQX-XABUFMANSA-N	0	0	262.305	1.390	1	30		CDEFRN
CC1(C)Nc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O	ZINC000026975665	171504617	/nfs/dbraw/zinc/50/46/17/171504617.db2.gz	BFAJIYCXJZWXMB-CABCVRRESA-N	0	0	285.347	1.787	1	30		CDEFRN
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCc2ccccc2C1	ZINC000035269435	172091643	/nfs/dbraw/zinc/09/16/43/172091643.db2.gz	GBJVBWRLIJNVAV-AWEZNQCLSA-N	0	0	290.363	1.739	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(=C)[C@H](O)C[C@@H]3O	ZINC000036378993	172626644	/nfs/dbraw/zinc/62/66/44/172626644.db2.gz	ZEIYNPAINVEWGP-PVZBEVCSSA-N	0	0	264.321	1.182	1	30		CDEFRN
COCC#C[C@H]1c2cc(O)c(OC)cc2CCN1C	ZINC000045347196	175361258	/nfs/dbraw/zinc/36/12/58/175361258.db2.gz	BURMEHSWUGTTOX-ZDUSSCGKSA-N	0	0	261.321	1.580	1	30		CDEFRN
CCCCN1CCC(=O)C(C(=O)OCC)=C1C(=O)OCC	ZINC000061942767	520570913	/nfs/dbraw/zinc/57/09/13/520570913.db2.gz	XGEKOMNFSGCEJW-UHFFFAOYSA-N	0	0	297.351	1.442	3	30		CDEFRN
Cc1ccccc1NC(=O)CCCCC(=O)NO	ZINC000049067189	525232219	/nfs/dbraw/zinc/23/22/19/525232219.db2.gz	BUBGRWCYPBJWRL-UHFFFAOYSA-N	0	0	250.298	1.999	1	30	in-vivo	CDEFRN
C[C@H]1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1	ZINC000014852764	560227170	/nfs/dbraw/zinc/22/71/70/560227170.db2.gz	WTQWDNIIFGEBSZ-WGBDABJCSA-N	0	0	252.310	1.614	1	30	in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@@]3(C)CC[C@@H]12	ZINC000230082935	571852822	/nfs/dbraw/zinc/85/28/22/571852822.db2.gz	QPXLDBMZJNDASA-YARBFKLUSA-N	0	0	262.305	1.535	1	30	endogenous,in-man	CDEFRN
O=S(=O)(c1ccc(OC(F)(F)F)cc1)[C@@H]1CO1	ZINC000096923568	185130506	/nfs/dbraw/zinc/13/05/06/185130506.db2.gz	DNZWYJMOFIKTGV-MRVPVSSYSA-N	0	0	268.212	1.715	1	30		CDEFRN
O=C1CC(=O)[C@@H](n2cncn2)[C@@H](c2ccc3c(c2)OCO3)C1	ZINC000101653161	185752890	/nfs/dbraw/zinc/75/28/90/185752890.db2.gz	NKLXQSXGCPFUTE-ABAIWWIYSA-N	0	0	299.286	1.746	1	30		CDEFRN
COC1=CC(=O)[C@H]2[C@H]3Cc4ccccc4[C@H]3[C@@H]2C1=O	ZINC000103011026	185803689	/nfs/dbraw/zinc/80/36/89/185803689.db2.gz	QKAJQOCEXLULNU-QOWREQOWSA-N	0	0	254.285	1.871	1	30		CDEFRN
COC(=O)N=C1NC[C@@]2(CCc3ccccc32)N1C	ZINC000027709245	171529790	/nfs/dbraw/zinc/52/97/90/171529790.db2.gz	QWKMUYIPORLBGT-CQSZACIVSA-N	0	0	259.309	1.690	1	30		CDEFRN
C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@H](O)[C@H](C)O	ZINC000066262192	518698068	/nfs/dbraw/zinc/69/80/68/518698068.db2.gz	BEZRAMBFCSSHHE-PBHPRKEXSA-N	0	0	276.376	1.789	1	30	biogenic,in-vitro	CDEFRN
C=C[C@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@]2(O)[C@]1(O)CCC	ZINC000195363584	534699037	/nfs/dbraw/zinc/69/90/37/534699037.db2.gz	XLQFWTFMZMCGBS-JQVOGXOBSA-N	0	0	294.391	1.287	1	30		CDEFRN
CC1=CC(=O)C([C@]2(C)CC(=O)C(C)(C)[C@H]2O)=CC1=O	ZINC000085842609	571789514	/nfs/dbraw/zinc/78/95/14/571789514.db2.gz	KHRRUNIMAKHJPR-HIFRSBDPSA-N	0	0	262.305	1.377	1	30	endogenous,in-man	CDEFRN
C#Cc1ccc(NC(=O)c2cn(CCOC(C)=O)nn2)cc1	ZINC000095595300	185014573	/nfs/dbraw/zinc/01/45/73/185014573.db2.gz	NAQIHIZMDGIKOI-UHFFFAOYSA-N	0	0	298.302	1.075	1	30		CDEFRN
C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C=O)[C@@H]2OC	ZINC000085546499	290820439	/nfs/dbraw/zinc/82/04/39/290820439.db2.gz	BAGCUEZMLLBELR-JSLGZRHDSA-N	0	0	250.338	1.801	1	30	biogenic,in-vitro	CDEFRN
COC(=O)[C@@H]1CCCCC[C@H]2C(CO)=C(C)C(=O)[C@H]21	ZINC000005757486	170137454	/nfs/dbraw/zinc/13/74/54/170137454.db2.gz	RDIWGZIGEVJSHX-DMDPSCGWSA-N	0	0	266.337	1.864	1	30		CDEFRN
C=C1C(=O)O[C@@H]2CC(=C)[C@@H](O)CC/C(C)=C\[C@@H](O)[C@@H]12	ZINC000005823438	170144209	/nfs/dbraw/zinc/14/42/09/170144209.db2.gz	KNEQPJSDSYNUHP-RRFPQBLFSA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
CCNC(=S)N/N=C1/c2cc(C)ccc2N(C)C1=O	ZINC000040951545	174438255	/nfs/dbraw/zinc/43/82/55/174438255.db2.gz	YJRKSVRSWHPYJL-PTNGSMBKSA-N	0	0	276.365	1.160	1	30		CDEFRN
CCCn1c(=O)c(C#N)nn(C2CCCCCC2)c1=O	ZINC000049020486	521616290	/nfs/dbraw/zinc/61/62/90/521616290.db2.gz	KIDWDIIGFJYKRH-UHFFFAOYSA-N	0	0	276.340	1.582	1	30		CDEFRN
C=C1C(=O)O[C@H]2C/C(C)=C\[C@@H](O)C[C@@]3(C)O[C@@H]3C[C@H]12	ZINC000004098027	560195206	/nfs/dbraw/zinc/19/52/06/560195206.db2.gz	PRFWDFBVAWMKOR-BBWOBEDSSA-N	0	0	264.321	1.733	1	30	biogenic,in-vitro	CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@H]1CC(=O)[C@H]2C	ZINC000100778062	571826531	/nfs/dbraw/zinc/82/65/31/571826531.db2.gz	ZAPNUFCAIXITRW-YMQSWCKXSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@H](O)[C@H]2C	ZINC000100778943	571829680	/nfs/dbraw/zinc/82/96/80/571829680.db2.gz	YIGYYGXJIDAEOF-MNQBEEPXSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
C=CCNc1nc(N)c(C(=O)c2ccccn2)s1	ZINC000095920618	185031747	/nfs/dbraw/zinc/03/17/47/185031747.db2.gz	UJHTWFHWKSDNFF-UHFFFAOYSA-N	0	0	260.322	1.949	1	30	in-vitro	CDEFRN
COCC#C[C@@]1(O)CCCC[C@H]1CC(OC)OC	ZINC000003596957	169900117	/nfs/dbraw/zinc/90/01/17/169900117.db2.gz	VYDZTCXVHTYSLR-JSGCOSHPSA-N	0	0	256.342	1.567	1	30		CDEFRN
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1	ZINC000005539006	170110384	/nfs/dbraw/zinc/11/03/84/170110384.db2.gz	NDVPZBSZQZALOE-IXPVHAAZSA-N	0	0	296.319	1.150	1	30		CDEFRN
C=C1C[C@](C)(Cn2cnc3c2nc[nH]c3=S)OC1=O	ZINC000049908169	518666290	/nfs/dbraw/zinc/66/62/90/518666290.db2.gz	GFUASKIWPKXDRW-GFCCVEGCSA-N	0	0	276.321	1.751	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@@H](O)C[C@@H]12	ZINC000195524611	534448913	/nfs/dbraw/zinc/44/89/13/534448913.db2.gz	RZUCCKARTVHQBW-JJCWRNILSA-N	0	0	264.321	1.733	1	30		CDEFRN
C=C1C(=O)C[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@]34CO4)[C@@H]12	ZINC000257405763	560041933	/nfs/dbraw/zinc/04/19/33/560041933.db2.gz	DJGLGXXXPMRUCU-BOWTYGHESA-N	0	0	260.289	1.408	1	30	biogenic	CDEFRN
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC=CCC1	ZINC000095553182	185007970	/nfs/dbraw/zinc/00/79/70/185007970.db2.gz	ZLGBWNSEUWKLBJ-CHWSQXEVSA-N	0	0	275.352	1.221	1	30		CDEFRN
CNC(=N[N+](=O)[O-])NC[C@H]1CO[C@H](c2ccccc2)C1	ZINC000103291925	185827399	/nfs/dbraw/zinc/82/73/99/185827399.db2.gz	GRRWWLIPDNDJQV-JQWIXIFHSA-N	0	0	278.312	1.121	1	30		CDEFRN
Cn1ccn2c1c(C#N)c(=O)c1nc3ccccc3nc12	ZINC000001634461	169730050	/nfs/dbraw/zinc/73/00/50/169730050.db2.gz	HOYFRBGIWOKKEB-UHFFFAOYSA-O	0	0	276.279	1.437	1	30		CDEFRN
CC1(C)OC2=C(C[C@H]1O)C(=O)C(=O)c1ccccc12	ZINC000005762637	170138562	/nfs/dbraw/zinc/13/85/62/170138562.db2.gz	MFHPSBRWDZUZHF-LLVKDONJSA-N	0	0	258.273	1.723	1	30		CDEFRN
CC1=CC2=C(CO1)C(=O)c1c(O)cc(O)cc1C2=O	ZINC000005766859	170138726	/nfs/dbraw/zinc/13/87/26/170138726.db2.gz	ATLURBSTOUCQEI-UHFFFAOYSA-N	0	0	258.229	1.707	1	30		CDEFRN
CCOC(=O)[C@@H](C#N)C1=CC(=O)C(=O)c2ccc(OC)cc21	ZINC000005830577	170145079	/nfs/dbraw/zinc/14/50/79/170145079.db2.gz	WJOMOINXACWEMA-ZDUSSCGKSA-N	0	0	299.282	1.547	1	30		CDEFRN
Cc1cccc([C@@H]2O[C@@H]2S(=O)(=O)N2CCOCC2)c1	ZINC000026294772	171479257	/nfs/dbraw/zinc/47/92/57/171479257.db2.gz	UNKVGIKEAKWBKV-QWHCGFSZSA-N	0	0	283.349	1.054	1	30		CDEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ncccc2=O)[C@@H]1O	ZINC000027555715	171521010	/nfs/dbraw/zinc/52/10/10/171521010.db2.gz	KXTOKSDUOQRQBX-GJZGRUSLSA-N	0	0	297.314	1.236	1	30		CDEFRN
Cc1oc(-c2cccc(C)c2)nc1C(=O)N=C(N)N	ZINC000040423277	174258250	/nfs/dbraw/zinc/25/82/50/174258250.db2.gz	FQZGDPQVNZOIMV-UHFFFAOYSA-N	0	0	258.281	1.372	1	30		CDEFRN
C#Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)c(F)c1	ZINC000040504003	174300474	/nfs/dbraw/zinc/30/04/74/174300474.db2.gz	PADWMZSIMQQFGZ-NSHDSACASA-N	0	0	276.267	1.268	1	30		CDEFRN
Cc1nn(-c2ccccc2)c2c1C(=Nc1nc[nH]n1)CO2	ZINC000071282365	176108837	/nfs/dbraw/zinc/10/88/37/176108837.db2.gz	QBQNPHWHQDAUOY-GZTJUZNOSA-N	0	0	280.291	1.812	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)C[C@H](O)C3=C(C)C[C@@H](O)[C@@H]12	ZINC000095912053	560057615	/nfs/dbraw/zinc/05/76/15/560057615.db2.gz	PHEJDEZIDONUKJ-GZZJDILISA-N	0	0	262.305	1.246	1	30	biogenic,in-vitro	CDEFRN
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@H]1C[C@H](O)[C@H]2C	ZINC000034327013	560087364	/nfs/dbraw/zinc/08/73/64/560087364.db2.gz	LWHRXFOPIDTJSG-PFKAGXPPSA-N	0	0	266.337	1.118	3	30	biogenic	CDEFRN
C=C(COC(C)=O)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1O	ZINC000013305813	571696691	/nfs/dbraw/zinc/69/66/91/571696691.db2.gz	JWOFLZQIQQWHRY-CABCVRRESA-N	0	0	276.288	1.803	1	30	endogenous,in-man	CDEFRN
CCCCCCCC[N+](=O)[N-][C@@H](COC)C(N)=O	ZINC000095578916	185011308	/nfs/dbraw/zinc/01/13/08/185011308.db2.gz	AEGYQCQXUUGBRT-ICFTUWFRSA-N	0	0	259.350	1.810	1	30		CDEFRN
O=C(CCCCCCc1nc2cc[nH]cc-2n1)NO	ZINC000096914762	185129510	/nfs/dbraw/zinc/12/95/10/185129510.db2.gz	GBOVKKLSNLTCQB-UHFFFAOYSA-N	0	0	262.313	1.956	1	30		CDEFRN
Cc1cc(C)n2nc(N3CCOCC3)c(C#N)c2n1	ZINC000096928790	185131768	/nfs/dbraw/zinc/13/17/68/185131768.db2.gz	FOXRYGOTCBAYIB-UHFFFAOYSA-N	0	0	257.297	1.054	1	30		CDEFRN
Cc1ccc(C)n1-c1[nH]nc(N2CCOCC2)c1C#N	ZINC000096928500	185132349	/nfs/dbraw/zinc/13/23/49/185132349.db2.gz	YHIODWFKNYDHAV-UHFFFAOYSA-N	0	0	271.324	1.526	1	30		CDEFRN
C#CC[C@]1(C(=O)OCC)C(=O)c2ccccc2N(C)C1=O	ZINC000001623092	136379438	/nfs/dbraw/zinc/37/94/38/136379438.db2.gz	FBXJPBIYHAQSKH-INIZCTEOSA-N	0	0	285.299	1.419	1	30		CDEFRN
O=C1CCCN1CC#Cc1nccc(C(F)(F)F)n1	ZINC000585144974	358211677	/nfs/dbraw/zinc/21/16/77/358211677.db2.gz	BJUUXLPHMSRTHK-UHFFFAOYSA-N	0	0	269.226	1.469	2	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C)[C@H](O)C[C@@H]12	ZINC000005566221	170114116	/nfs/dbraw/zinc/11/41/16/170114116.db2.gz	RZUCCKARTVHQBW-GWZQBECVSA-N	0	0	264.321	1.733	1	30		CDEFRN
CC(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026579593	171494056	/nfs/dbraw/zinc/49/40/56/171494056.db2.gz	FVOBIZXTSVUSAO-KGLIPLIRSA-N	0	0	274.320	1.610	1	30		CDEFRN
C#C[C@@H]1CCCC[C@@H]1OC[n+]1ccn(C)c1/C=N/[O-]	ZINC000027562668	171522922	/nfs/dbraw/zinc/52/29/22/171522922.db2.gz	CJKDQVUWTOUKOS-OLZOCXBDSA-O	0	0	262.333	1.287	1	30		CDEFRN
CC#CC[C@@]1(C(=O)OC)C(=O)NC[C@@H]1c1ccccc1	ZINC000072136472	176322122	/nfs/dbraw/zinc/32/21/22/176322122.db2.gz	VDWAGNJFVLEVLC-CJNGLKHVSA-N	0	0	271.316	1.473	1	30		CDEFRN
N#C[C@]12C(=N)O[C@@]3(CCCC[C@@H]31)OCC2(C#N)C#N	ZINC000013143349	303173739	/nfs/dbraw/zinc/17/37/39/303173739.db2.gz	LRYUMHXJZJBSIH-OASPWFOLSA-N	0	0	256.265	1.454	1	30		CDEFRN
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	ZINC000014500937	560221988	/nfs/dbraw/zinc/22/19/88/560221988.db2.gz	ZVLOPMNVFLSSAA-XFRZCSFSSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@@H]12	ZINC000015056010	571729588	/nfs/dbraw/zinc/72/95/88/571729588.db2.gz	VRHFGDDYTIJYIX-SFUXALCOSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1cccc(OC)c1	ZINC000001860509	169761022	/nfs/dbraw/zinc/76/10/22/169761022.db2.gz	VIUKGTSJKRUXDK-UHBAWZBPSA-N	0	0	283.287	1.629	1	30		CDEFRN
CC(C)=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@]3(O)C[C@H]12	ZINC000040835589	174417945	/nfs/dbraw/zinc/41/79/45/174417945.db2.gz	RUZKNYOAJBNWNZ-WZIZPHDVSA-N	0	0	276.332	1.781	1	30		CDEFRN
C[C@H]1[C@H](O)C[C@@]2(C)[C@H](C)[C@@]3(CC=O)O[C@H](OC3=O)[C@]12C	ZINC000095914506	560055632	/nfs/dbraw/zinc/05/56/32/560055632.db2.gz	YZAVUVDOBXZQNS-SZGOIPLYSA-N	0	0	282.336	1.277	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2CC(=C)[C@@H](O)CC/C(C)=C\[C@H](O)[C@@H]12	ZINC000015058793	571729641	/nfs/dbraw/zinc/72/96/41/571729641.db2.gz	KNEQPJSDSYNUHP-PFZWGDTHSA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
O=C1C=CN2C[C@H]3C[C@H](C[N+]4([O-])CCCC[C@@H]34)[C@H]2C1	ZINC000086035468	717137523	/nfs/dbraw/zinc/13/75/23/717137523.db2.gz	JFDGIEYDTGTBET-NKCSPBADSA-N	0	0	262.353	1.660	1	30		CDEFRN
CC1=C2C[C@H](C(O)(CO)CO)CC[C@@]2(C)CCC1=O	ZINC000014805908	290824358	/nfs/dbraw/zinc/82/43/58/290824358.db2.gz	WYTBKFXLHDEVKL-RISCZKNCSA-N	0	0	268.353	1.188	1	30	biogenic,in-vitro	CDEFRN
C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\[C@@H](O)CCCCCC	ZINC000005973076	170164591	/nfs/dbraw/zinc/16/45/91/170164591.db2.gz	VAHRGQLBSHWDKX-HEDBHGFYSA-N	0	0	276.376	1.789	1	30		CDEFRN
Cc1cc(C)cc(-c2ccc(C(=O)N=C(N)N)o2)c1	ZINC000013642724	170571716	/nfs/dbraw/zinc/57/17/16/170571716.db2.gz	XKDSBDBLVGIDSJ-UHFFFAOYSA-N	0	0	257.293	1.977	1	30		CDEFRN
CC(C)OC(=O)N=C1NCC(c2ccccc2)CN1	ZINC000027747226	171531359	/nfs/dbraw/zinc/53/13/59/171531359.db2.gz	QUIBJXWUZRLGAQ-UHFFFAOYSA-N	0	0	261.325	1.864	1	30		CDEFRN
OCC1(CO)CSC(Nc2ccc(F)cc2F)=N1	ZINC000034555620	171844472	/nfs/dbraw/zinc/84/44/72/171844472.db2.gz	SNDLDFJEZXYFRW-UHFFFAOYSA-N	0	0	274.292	1.012	1	30		CDEFRN
NC(N)=NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000045229358	175334370	/nfs/dbraw/zinc/33/43/70/175334370.db2.gz	NENGJBMERRTKKS-UHFFFAOYSA-N	0	0	257.637	1.054	1	30		CDEFRN
C#CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	ZINC000072175572	176334088	/nfs/dbraw/zinc/33/40/88/176334088.db2.gz	GANCCPKIMOIKTQ-AWEZNQCLSA-N	0	0	298.298	1.066	1	30		CDEFRN
NC(=S)N/N=C1\CCc2c1cccc2[N+](=O)[O-]	ZINC000073387047	176469896	/nfs/dbraw/zinc/46/98/96/176469896.db2.gz	PCFSKLSMECVSEX-XYOKQWHBSA-N	0	0	250.283	1.078	1	30		CDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H](O)C(=C)CC[C@@H]12	ZINC000005132482	560200823	/nfs/dbraw/zinc/20/08/23/560200823.db2.gz	KQCHEWVHXSAJIA-ISMVJUEGSA-N	0	0	264.321	1.492	1	30	biogenic,in-vitro	CDEFRN
C#Cc1cccc(NC(=O)c2cn(CCOC(C)=O)nn2)c1	ZINC000095596125	185015675	/nfs/dbraw/zinc/01/56/75/185015675.db2.gz	VBAPBNMJEXEVTL-UHFFFAOYSA-N	0	0	298.302	1.075	1	30		CDEFRN
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@H]12	ZINC000096095144	185096127	/nfs/dbraw/zinc/09/61/27/185096127.db2.gz	YMNZWKHEJQGPIA-HVCCRNAXSA-N	0	0	264.321	1.492	1	30	in-vitro	CDEFRN
CN1C(=O)C(=CNc2ccccc2)C(=O)N(C)C1=O	ZINC000103237624	185819477	/nfs/dbraw/zinc/81/94/77/185819477.db2.gz	LDIUQBRPBJLMMU-RIYZIHGNSA-N	0	0	259.265	1.056	1	30		CDEFRN
Cc1nnc(N=Cc2c([O-])[o+]nn2-c2ccccc2)s1	ZINC000103279153	185825001	/nfs/dbraw/zinc/82/50/01/185825001.db2.gz	KWPMCHLJZDKLKN-UHFFFAOYSA-O	0	0	288.312	1.567	1	30		CDEFRN
N=C/N=C/C(=S)O[C@@H]1C(=O)N2CCC[C@@]23CCCC[C@@H]13	ZINC000005843758	170146561	/nfs/dbraw/zinc/14/65/61/170146561.db2.gz	YYPRZTMOWBWZIK-LEZOKBPXSA-N	0	0	293.392	1.942	1	30		CDEFRN
C=CCN1C[C@H](c2nc(-c3cnn(C)c3)c(C)[nH]2)CC1=O	ZINC000020601719	171266772	/nfs/dbraw/zinc/26/67/72/171266772.db2.gz	RBXJZJKQNLVRAT-LLVKDONJSA-N	0	0	285.351	1.621	1	30		CDEFRN
C=C1C(C(C)=O)C(=O)N[C@@]1(C)OCCc1ccccc1	ZINC000027314601	171513103	/nfs/dbraw/zinc/51/31/03/171513103.db2.gz	AWHRFAJWQNYEDR-INIZCTEOSA-N	0	0	273.332	1.997	1	30		CDEFRN
C/C=C/C=C/C=C1/C=C(CCC(=O)NO)C(=O)OC1	ZINC000040380480	174250792	/nfs/dbraw/zinc/25/07/92/174250792.db2.gz	LCTLPROJUJRGOK-FOZCRLHDSA-N	0	0	263.293	1.814	1	30		CDEFRN
CCCCCCCn1c(=O)c(N=O)c(N)n(C)c1=O	ZINC000043442985	175046578	/nfs/dbraw/zinc/04/65/78/175046578.db2.gz	FRDQPSNOEINOBV-UHFFFAOYSA-N	0	0	268.317	1.498	1	30		CDEFRN
NS(=O)(=O)c1ccc(C/N=C/c2ccccc2)cc1	ZINC000045318335	175358912	/nfs/dbraw/zinc/35/89/12/175358912.db2.gz	IUUNKBLBYPIGMX-MHWRWJLKSA-N	0	0	274.345	1.953	1	30	in-vivo	CDEFRN
O=C(CCC1CCN(C(=O)Cc2ccccc2)CC1)NO	ZINC000071318984	176122589	/nfs/dbraw/zinc/12/25/89/176122589.db2.gz	HSGKLPFPSWMYDW-UHFFFAOYSA-N	0	0	290.363	1.753	1	30		CDEFRN
Cn1c(N)c(C#N)c(-c2ccccc2)c(C#N)c1=O	ZINC000061704709	527072327	/nfs/dbraw/zinc/07/23/27/527072327.db2.gz	MSKBPDSJEMXCFO-UHFFFAOYSA-N	0	0	250.261	1.378	3	30		CDEFRN
CC1=C2[C@H](O)C[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)[C@@]2(C)CO	ZINC000032296630	560089229	/nfs/dbraw/zinc/08/92/29/560089229.db2.gz	YIEFDGFNXNISQJ-FEBFAIQHSA-N	0	0	250.338	1.537	1	30	biogenic,in-vitro	CDEFRN
C[C@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	ZINC000014498206	571710973	/nfs/dbraw/zinc/71/09/73/571710973.db2.gz	NGPDZEACIWDCKX-WFILCITHSA-N	0	0	264.321	1.470	1	30	endogenous,in-man	CDEFRN
C=CC[C@]1(C[C@H](O)C(C)(C)O)C=C2OCOC2=CC1=O	ZINC000096903799	185127277	/nfs/dbraw/zinc/12/72/77/185127277.db2.gz	VONUNFAGLHFGLJ-DZGCQCFKSA-N	0	0	280.320	1.426	1	30		CDEFRN
NC(=S)N/N=C1\CCNc2ccc(Br)cc21	ZINC000096908472	185127713	/nfs/dbraw/zinc/12/77/13/185127713.db2.gz	ALECSZXKLKMRRX-NTEUORMPSA-N	0	0	299.197	1.802	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@@H]3O[C@@](C)([C@H]3O)[C@@H]12	ZINC000095913751	290819718	/nfs/dbraw/zinc/81/97/18/290819718.db2.gz	YTVDEYRARRBPLE-UZXCZWDISA-N	0	0	262.305	1.343	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)C[C@H]2C(=C)C[C@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	ZINC000169669649	290820431	/nfs/dbraw/zinc/82/04/31/290820431.db2.gz	WYCIPDZFDDAEAC-DDNRWTCHSA-N	0	0	260.289	1.166	1	30	biogenic	CDEFRN
Cc1cccc(/C=N/NC(=S)NC(C)(C)C)n1	ZINC000006491327	170206042	/nfs/dbraw/zinc/20/60/42/170206042.db2.gz	WOZWUGLWBHDQPN-MDWZMJQESA-N	0	0	250.371	1.987	1	30		CDEFRN
CC1(C)OC(=O)C(=CNC[C@H](O)c2ccccc2)C(=O)O1	ZINC000006506288	170208029	/nfs/dbraw/zinc/20/80/29/170208029.db2.gz	XVNSNDLASAMYLE-WIJRQFRKSA-N	0	0	291.303	1.870	1	30		CDEFRN
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCS	ZINC000013599886	170567671	/nfs/dbraw/zinc/56/76/71/170567671.db2.gz	RUUJMVPJNBGASC-VIFPVBQESA-N	0	0	259.371	1.639	1	30		CDEFRN
CN1CCc2nc(C#Cc3cccnc3)ccc2C1=O	ZINC000071332629	176125747	/nfs/dbraw/zinc/12/57/47/176125747.db2.gz	DUMRXYLBLMCHLO-UHFFFAOYSA-N	0	0	263.300	1.505	1	30		CDEFRN
CC(C)C1=CC2=C(C(=O)C[C@H]2C)[C@@](C)(O)C[C@H]1O	ZINC000034753945	560086998	/nfs/dbraw/zinc/08/69/98/560086998.db2.gz	WLVFIKBXIVYVEO-PKPZWWHKSA-N	0	0	250.338	1.990	1	30	biogenic,in-vitro	CDEFRN
CC1(C)C=CC(=O)[C@@]23C(=O)O[C@@H]4OCC(=CC[C@H]21)[C@@H]43	ZINC000100779683	571831766	/nfs/dbraw/zinc/83/17/66/571831766.db2.gz	CJZUKWREGMGONS-OXUWNYNTSA-N	0	0	260.289	1.614	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]12	ZINC000169355755	188660661	/nfs/dbraw/zinc/66/06/61/188660661.db2.gz	ZVLOPMNVFLSSAA-QUOPSTOCSA-N	0	0	262.305	1.246	1	30		CDEFRN
O=C(CCCCCS(=O)(=O)c1ccccc1)NO	ZINC000013679845	170577341	/nfs/dbraw/zinc/57/73/41/170577341.db2.gz	CUUZMQZWMSHEAR-UHFFFAOYSA-N	0	0	271.338	1.526	1	30	in-vivo	CDEFRN
C[C@H]1CCC[C@@]2(CC3=C(CO2)C(=O)[C@](C)(O)[C@@H](O)C3)O1	ZINC000040392849	174252374	/nfs/dbraw/zinc/25/23/74/174252374.db2.gz	BKSQJYOLLWNPIP-GGZSPTBLSA-N	0	0	282.336	1.073	1	30		CDEFRN
Oc1csc(NN=CCSc2ccccc2)n1	ZINC000045290593	175353885	/nfs/dbraw/zinc/35/38/85/175353885.db2.gz	GBJQJNKZQJEOHV-SDQBBNPISA-N	0	0	265.363	1.984	1	30		CDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H](O)C(=C)CC[C@@H]12	ZINC000004098175	560195392	/nfs/dbraw/zinc/19/53/92/560195392.db2.gz	KQCHEWVHXSAJIA-RNFGUGDUSA-N	0	0	264.321	1.492	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC/C(C)=C/[C@H](O)[C@@H]12	ZINC000013323550	574413126	/nfs/dbraw/zinc/41/31/26/574413126.db2.gz	YMNZWKHEJQGPIA-QTXAFKBZSA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
CC(=O)c1nnc2c(C#N)c(N3CCCC3)nn2c1C	ZINC000096928795	185131888	/nfs/dbraw/zinc/13/18/88/185131888.db2.gz	PQEUIIHZTYSDKC-UHFFFAOYSA-N	0	0	270.296	1.107	1	30		CDEFRN
O=C(Cn1cc(/C=N\O)c2ccccc21)N1CCOCC1	ZINC000018144034	170744097	/nfs/dbraw/zinc/74/40/97/170744097.db2.gz	SHQSYDVCBLXARK-SXGWCWSVSA-N	0	0	287.319	1.308	1	30		CDEFRN
C=CCO/N=C(\C)C(=O)NCC1=NO[C@@H](C(C)(C)C)C1	ZINC000026156839	171473804	/nfs/dbraw/zinc/47/38/04/171473804.db2.gz	AOQKZPIYTOIVIQ-HMHNVIDESA-N	0	0	281.356	1.872	1	30		CDEFRN
NC(=[NH2+])Nc1ccc(Cl)c([C@H](CS)C(=O)[O-])c1	ZINC000028897530	171579959	/nfs/dbraw/zinc/57/99/59/171579959.db2.gz	DDXTYELBFUMBFH-ZETCQYMHSA-N	0	0	273.745	1.743	1	30		CDEFRN
CC(C)(C)Cn1c(Cn2ccnn2)cc2cnc(C#N)nc21	ZINC000028958250	171581995	/nfs/dbraw/zinc/58/19/95/171581995.db2.gz	JVBMXVPZGGUXPV-UHFFFAOYSA-N	0	0	295.350	1.989	1	30		CDEFRN
CCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)C1=O	ZINC000049878479	520020051	/nfs/dbraw/zinc/02/00/51/520020051.db2.gz	AJVIZOMIDNOVIX-MJBXVCDLSA-N	0	0	287.400	1.052	1	30		CDEFRN
N#Cc1c(-c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	ZINC000058512481	526517529	/nfs/dbraw/zinc/51/75/29/526517529.db2.gz	PKJAXMYAINXTTQ-UHFFFAOYSA-N	0	0	289.197	1.516	1	30		CDEFRN
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](CO)C[C@H](O)[C@H](O)[C@H]2C	ZINC000014509733	574413494	/nfs/dbraw/zinc/41/34/94/574413494.db2.gz	NPIIWZCGVADPIE-PEZGRIKUSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C)[C@@H](O)[C@@H](O)C[C@H]2C=O	ZINC000015117055	574413783	/nfs/dbraw/zinc/41/37/83/574413783.db2.gz	YIGYYGXJIDAEOF-PMKSJIGOSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
O=S(=O)(c1ccc(OC(F)(F)F)cc1)[C@H]1CO1	ZINC000096923569	185130903	/nfs/dbraw/zinc/13/09/03/185130903.db2.gz	DNZWYJMOFIKTGV-QMMMGPOBSA-N	0	0	268.212	1.715	1	30		CDEFRN
CNc1nc(NC2(C#N)CCCCC2)nc(N(C)C)n1	ZINC000096924107	185131196	/nfs/dbraw/zinc/13/11/96/185131196.db2.gz	CWKWJZRPKWFYEB-UHFFFAOYSA-N	0	0	275.360	1.618	1	30		CDEFRN
O=C(C[C@@H](O)c1cccc(Cl)c1Cl)NO	ZINC000096931643	185132379	/nfs/dbraw/zinc/13/23/79/185132379.db2.gz	FOXDYWSFBSJBQQ-SSDOTTSWSA-N	0	0	250.081	1.922	1	30		CDEFRN
COC(=O)[C@@]12C=CC(=O)[C@H]3C[C@@H]([C@H](C(C)C)C1)[C@]32OC	ZINC000005733245	170134844	/nfs/dbraw/zinc/13/48/44/170134844.db2.gz	ICECGOWDKVFHTF-KSMPYDNASA-N	0	0	278.348	1.982	1	30		CDEFRN
O=C1c2c(O)cc(O)cc2O[C@]2(O)Oc3ccccc3C=C12	ZINC000005822850	170143879	/nfs/dbraw/zinc/14/38/79/170143879.db2.gz	MGOCWVNUDPYIGE-MRXNPFEDSA-N	0	0	298.250	1.795	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](CC[C@@]3(C)O)C(=C)[C@H](O)C[C@@H]12	ZINC000005842376	170146187	/nfs/dbraw/zinc/14/61/87/170146187.db2.gz	ZYFHDRQNUXIRID-JSXSYOHWSA-N	0	0	264.321	1.182	1	30		CDEFRN
CC1=[N+](O)O[N-]C1=CN=Nc1ccc(Cl)cc1	ZINC000006520615	170209005	/nfs/dbraw/zinc/20/90/05/170209005.db2.gz	WBLDMVROIKIDRV-WUXMJOGZSA-N	0	0	252.661	1.716	1	30		CDEFRN
O=C1CCC(=O)N1OS(=O)(=O)/C=C/c1ccccc1	ZINC000040464959	174274591	/nfs/dbraw/zinc/27/45/91/174274591.db2.gz	JPZNTVFJJJPNHJ-CMDGGOBGSA-N	0	0	281.289	1.068	1	30		CDEFRN
C=C1C(=O)O[C@H](C2=C(C)C(=O)C[C@H]2O)[C@@H]1CCC(C)=O	ZINC000085916779	560066392	/nfs/dbraw/zinc/06/63/92/560066392.db2.gz	AOWOLSRNDJUAJJ-QKCSRTOESA-N	0	0	278.304	1.104	1	30	biogenic	CDEFRN
C=C(C)[C@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O1	ZINC000014825526	560226923	/nfs/dbraw/zinc/22/69/23/560226923.db2.gz	MCXUZKYSWNSOMA-LLVKDONJSA-N	0	0	274.272	1.871	1	30	biogenic,in-vitro	CDEFRN
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@H](O)[C@H]2C	ZINC000015117053	574413791	/nfs/dbraw/zinc/41/37/91/574413791.db2.gz	YIGYYGXJIDAEOF-PEZGRIKUSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
C=CCCCCC[C@H](O)[C@@H](O)CC#CC#C[C@H](O)C=C	ZINC000033831426	574414122	/nfs/dbraw/zinc/41/41/22/574414122.db2.gz	WNVDKDQMWFSCPI-IKGGRYGDSA-N	0	0	276.376	1.789	1	30	endogenous,in-man	CDEFRN
C=CC[C@@]12C=C(C[C@H](O)C(C)(C)O)C(=O)C=C1OCO2	ZINC000096902246	185128484	/nfs/dbraw/zinc/12/84/84/185128484.db2.gz	LDVFQSQSHHWAPD-SWLSCSKDSA-N	0	0	280.320	1.221	1	30		CDEFRN
CCOC(=O)c1cn(C[C@@H]2CO2)c2ccc(C)cc2c1=O	ZINC000096909063	185128644	/nfs/dbraw/zinc/12/86/44/185128644.db2.gz	PQGPLKJECKQENX-LLVKDONJSA-N	0	0	287.315	1.885	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)CCC[C@]3(C)CC[C@@]12O	ZINC000013321435	290819177	/nfs/dbraw/zinc/81/91/77/290819177.db2.gz	NZLXVTHNPSCQMS-OKNSCYNVSA-N	0	0	266.337	1.550	1	30	biogenic	CDEFRN
NC(N)=NC(=O)C=Cc1ccc2c(c1)[C@@H](O)c1ccccc1-2	ZINC000103241394	185818946	/nfs/dbraw/zinc/81/89/46/185818946.db2.gz	KKWJERLHBNZGHX-BVBGJJFLSA-N	0	0	293.326	1.562	1	30		CDEFRN
C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C\[C@@H](O)[C@H]12	ZINC000005132492	170069710	/nfs/dbraw/zinc/06/97/10/170069710.db2.gz	KNEQPJSDSYNUHP-VHCOJAFOSA-N	0	0	264.321	1.492	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)C(=O)C[C@@H]12	ZINC000005566216	170114152	/nfs/dbraw/zinc/11/41/52/170114152.db2.gz	MZDVWXBIIWIBTB-NGFBGBQSSA-N	0	0	262.305	1.941	1	30		CDEFRN
CC1(C)CC(=O)C(=CNCCN2CCNC2=O)C(=O)C1	ZINC000013750117	170588019	/nfs/dbraw/zinc/58/80/19/170588019.db2.gz	MKDBYDISWJUIAK-OQLLNIDSSA-N	0	0	279.340	1.284	1	30		CDEFRN
NC(=O)Nc1sc(C#Cc2ccsc2)cc1C(N)=O	ZINC000028523069	171561956	/nfs/dbraw/zinc/56/19/56/171561956.db2.gz	UURPHNQEUBECEC-UHFFFAOYSA-N	0	0	291.357	1.799	1	30		CDEFRN
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1sccc1C	ZINC000031899144	171656550	/nfs/dbraw/zinc/65/65/50/171656550.db2.gz	LZDHDPBBIAXJBI-NUPSIHCRSA-N	0	0	273.317	1.991	1	30		CDEFRN
C/C(=N/NC(=S)N1CCOCC1)c1ccccn1	ZINC000034098331	171831154	/nfs/dbraw/zinc/83/11/54/171831154.db2.gz	FIGPFUPBRRMVLZ-UVTDQMKNSA-N	0	0	264.354	1.012	1	30		CDEFRN
CC(=O)C(=CN1CCNC1=S)C(=O)c1ccccc1	ZINC000040900928	174429577	/nfs/dbraw/zinc/42/95/77/174429577.db2.gz	RBLYLODBYCQTAO-XFXZXTDPSA-N	0	0	274.345	1.532	1	30		CDEFRN
C=C1C(=O)O[C@H](C2=C(C)[C@H](O)CC2=O)[C@@H]1CCC(C)=O	ZINC000049112902	518659759	/nfs/dbraw/zinc/65/97/59/518659759.db2.gz	XXYRTFCLQHKIDU-GYSYKLTISA-N	0	0	278.304	1.104	1	30		CDEFRN
CC(C)(O)[C@@H]1C=C2C3=C(C[C@H](O)[C@@H]2O1)C(=O)CC(C)(C)O3	ZINC000049110923	519364256	/nfs/dbraw/zinc/36/42/56/519364256.db2.gz	JYXSZFDEOPSZCU-VHRBIJSZSA-N	0	0	294.347	1.238	1	30		CDEFRN
C=C(CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1	ZINC000014859961	571726275	/nfs/dbraw/zinc/72/62/75/571726275.db2.gz	DIVJRNQAZRYCIO-GUIRCDHDSA-N	0	0	272.385	1.367	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)[C@H](O)[C@@H](O)C[C@H]2C=O	ZINC000100778948	571829734	/nfs/dbraw/zinc/82/97/34/571829734.db2.gz	YIGYYGXJIDAEOF-WCBJTDJXSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@@H]12	ZINC000104370872	571842854	/nfs/dbraw/zinc/84/28/54/571842854.db2.gz	YMNZWKHEJQGPIA-PMGNHWFBSA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
Cc1ccc(-n2nnc(-c3cccnc3)n2)cc1C#N	ZINC000103238426	185819307	/nfs/dbraw/zinc/81/93/07/185819307.db2.gz	YOMPJISPZHPXLU-UHFFFAOYSA-N	0	0	262.276	1.904	1	30		CDEFRN
Cc1cc(C#CCN2CCCC2=O)nc(C2CC2)n1	ZINC000585145469	357583022	/nfs/dbraw/zinc/58/30/22/357583022.db2.gz	WNYBNPWWICMRRP-UHFFFAOYSA-N	0	0	255.321	1.636	2	30		CDEFRN
CC#CC#C/C=C1\C=C[C@]2(OC=C[C@@H]2OC(C)=O)O1	ZINC000005574971	170115449	/nfs/dbraw/zinc/11/54/49/170115449.db2.gz	XQVRVLVORPSYNU-OOHOIJMXSA-N	0	0	256.257	1.655	1	30	endogenous,in-man	CDEFRN
Cc1c(CO)c2c(n1C)C(=O)C=C(N1CCCCC1)C2=O	ZINC000013556151	170561692	/nfs/dbraw/zinc/56/16/92/170561692.db2.gz	GOTWTAJRKYXODX-UHFFFAOYSA-N	0	0	288.347	1.575	1	30		CDEFRN
CCOC(=O)N=C1N[C@@H](c2ccc(F)cc2)CN1C	ZINC000027709838	171529723	/nfs/dbraw/zinc/52/97/23/171529723.db2.gz	YVGGMIKHGDUMCZ-LLVKDONJSA-N	0	0	265.288	1.914	1	30		CDEFRN
CC#CCOc1ccc(S(=O)(=O)CCS)cc1	ZINC000028979334	171582994	/nfs/dbraw/zinc/58/29/94/171582994.db2.gz	ARGOMDGUBFAFLZ-UHFFFAOYSA-N	0	0	270.375	1.792	1	30		CDEFRN
Cc1c(Cl)c(C#N)ccc1/N=C1\OC[C@@H]2[C@@H](O)CCN12	ZINC000040412674	174254846	/nfs/dbraw/zinc/25/48/46/174254846.db2.gz	MNCIEDZVIIWLCH-PDXPXHEVSA-N	0	0	291.738	1.973	1	30		CDEFRN
C=C(COC(C)=O)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1O	ZINC000013305809	571696839	/nfs/dbraw/zinc/69/68/39/571696839.db2.gz	JWOFLZQIQQWHRY-GJZGRUSLSA-N	0	0	276.288	1.803	1	30	endogenous,in-man	CDEFRN
CC(C)=C1C[C@@H](O)[C@](C)(O)CC[C@H](O)/C(C)=C\C1=O	ZINC000095592459	185014127	/nfs/dbraw/zinc/01/41/27/185014127.db2.gz	AGMVUQMPIYDZOG-PVPCMPRFSA-N	0	0	268.353	1.495	1	30		CDEFRN
CCOC(=O)c1cn(Cc2ccc(C#N)cc2)nn1	ZINC000072160754	342164258	/nfs/dbraw/zinc/16/42/58/342164258.db2.gz	PGSNWWMZBVMQML-UHFFFAOYSA-N	0	0	256.265	1.375	2	30		CDEFRN
CC/C=C\C[C@H]1C(=O)C(C(=O)OC)=C[C@H]1CC(=O)OC	ZINC000096903805	185127716	/nfs/dbraw/zinc/12/77/16/185127716.db2.gz	VHJDPWYXHODLTH-TUISVCKWSA-N	0	0	280.320	1.820	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=CC(=O)O[C@@]21C	ZINC000096902057	185127824	/nfs/dbraw/zinc/12/78/24/185127824.db2.gz	HEVWMFVJZUUZKV-JISBIHODSA-N	0	0	278.304	1.117	1	30		CDEFRN
CNc1nc(NC2(C#N)CCCCC2)nc(OC)n1	ZINC000096924101	185131587	/nfs/dbraw/zinc/13/15/87/185131587.db2.gz	NUMTXTPCPDSVTH-UHFFFAOYSA-N	0	0	262.317	1.560	1	30		CDEFRN
N#Cc1c2n[nH]c(=O)n2c(=S)[nH]c1-c1ccc(F)cc1	ZINC000096932752	185132547	/nfs/dbraw/zinc/13/25/47/185132547.db2.gz	ICSAHBLEIVNRIZ-UHFFFAOYSA-N	0	0	287.279	1.384	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CC[C@H]12	ZINC000085531123	290819168	/nfs/dbraw/zinc/81/91/68/290819168.db2.gz	QUADCEAWAPLLMB-AYOJLIKFSA-N	0	0	280.364	1.652	1	30	biogenic,in-vitro	CDEFRN
C/C(=N/NC(=S)N1CC=CCC1)c1ccccn1	ZINC000169314810	188656769	/nfs/dbraw/zinc/65/67/69/188656769.db2.gz	ZLNJGHJHAYBRDW-PTNGSMBKSA-N	0	0	260.366	1.942	1	30		CDEFRN
COC(=O)[C@H]1C[C@@H](OC(C)=O)C=C2C(=O)CC[C@@H]21	ZINC000005809798	170142093	/nfs/dbraw/zinc/14/20/93/170142093.db2.gz	OTFGUENZDCZDMS-QXEWZRGKSA-N	0	0	252.266	1.017	1	30		CDEFRN
O=C1C=C2C[C@@]3(O)COc4cc(O)ccc4C3=C2CC1=O	ZINC000005945585	170160182	/nfs/dbraw/zinc/16/01/82/170160182.db2.gz	MLWIYODOURBGPI-MRXNPFEDSA-N	0	0	284.267	1.624	3	30	biogenic,in-vitro	CDEFRN
CCCCC#C[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1	ZINC000007991912	170312236	/nfs/dbraw/zinc/31/22/36/170312236.db2.gz	QDENTLMYBDGBCI-JYJNAYRXSA-N	0	0	294.347	1.998	1	30		CDEFRN
CC(C)C[C@H](C(=O)NO)C(=O)NCc1ccccc1	ZINC000035276476	172096976	/nfs/dbraw/zinc/09/69/76/172096976.db2.gz	BOQZRPQZGWWCDJ-LBPRGKRZSA-N	0	0	264.325	1.471	1	30	in-vivo	CDEFRN
CC(C)C1=CC2=C(C(=O)C[C@H]2C)[C@](C)(O)C[C@@H]1O	ZINC000013325800	560214418	/nfs/dbraw/zinc/21/44/18/560214418.db2.gz	WLVFIKBXIVYVEO-ZDBHGNHJSA-N	0	0	250.338	1.990	1	30	biogenic,in-vitro	CDEFRN
C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@H]3C)[C@]12O	ZINC000013143499	571695837	/nfs/dbraw/zinc/69/58/37/571695837.db2.gz	CJLHTKGWEUGORV-FCNPYSRZSA-N	0	0	266.337	1.406	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](CO)C[C@H](O)[C@@H](O)[C@H]2C	ZINC000014509739	574413503	/nfs/dbraw/zinc/41/35/03/574413503.db2.gz	NPIIWZCGVADPIE-SPJHXALWSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
O=[N+]([O-])c1cccc(C#Cc2nnn3c2CCC3)c1	ZINC000096907576	185128569	/nfs/dbraw/zinc/12/85/69/185128569.db2.gz	KSMKEMKKDMXPIS-UHFFFAOYSA-N	0	0	254.249	1.532	1	30		CDEFRN
CC1(C)CNC(=N[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	ZINC000103283108	185825460	/nfs/dbraw/zinc/82/54/60/185825460.db2.gz	XCHQVZDRLDADJT-UHFFFAOYSA-N	0	0	297.746	1.714	1	30		CDEFRN
COc1ccc(Cn2c(N)c(C#N)c3c2ncnc3N)cc1	ZINC000005853899	170147249	/nfs/dbraw/zinc/14/72/49/170147249.db2.gz	JZQWIVMGYZPLKP-UHFFFAOYSA-N	0	0	294.318	1.524	1	30		CDEFRN
N#CC(C#N)c1ccc(C(=O)N2CCC[C@H]2CO)cc1	ZINC000005883252	170149943	/nfs/dbraw/zinc/14/99/43/170149943.db2.gz	YFVRTGMZQAZDTA-AWEZNQCLSA-N	0	0	269.304	1.414	1	30		CDEFRN
COc1ccccc1OC[C@H]1SCCN1C(=O)CS	ZINC000027562004	171522802	/nfs/dbraw/zinc/52/28/02/171522802.db2.gz	XPYPCDPTARPWLH-CYBMUJFWSA-N	0	0	299.417	1.905	1	30		CDEFRN
C(=NNC1=NCCN1)c1cccc2cc3cccnc3nc12	ZINC000040510723	174304589	/nfs/dbraw/zinc/30/45/89/174304589.db2.gz	PKOJCHOPXZAVNL-JMIUGGIZSA-N	0	0	290.330	1.666	1	30		CDEFRN
C=C(C)[C@H]1CC[C@]2(C1)[C@H](CO)C[C@H](O)[C@@H](O)[C@H]2C	ZINC000100771986	571814859	/nfs/dbraw/zinc/81/48/59/571814859.db2.gz	NPIIWZCGVADPIE-HCDMYHGNSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
COc1ccc(OC)c2c1C(=O)C=C([S@](C)=O)C2=O	ZINC000095592347	185014397	/nfs/dbraw/zinc/01/43/97/185014397.db2.gz	LQRFLPJRSIXNRJ-LJQANCHMSA-N	0	0	280.301	1.345	1	30		CDEFRN
C=C1C(=O)O[C@@H]2CC(=C)[C@H](O)CC/C(C)=C\[C@H](O)[C@@H]12	ZINC000006361197	170195064	/nfs/dbraw/zinc/19/50/64/170195064.db2.gz	KNEQPJSDSYNUHP-SNAFPCJLSA-N	0	0	264.321	1.492	1	30	in-man	CDEFRN
CCN(N=CC=Cc1ccccc1)c1cc(=O)n(C)c(=O)[nH]1	ZINC000015985432	170684468	/nfs/dbraw/zinc/68/44/68/170684468.db2.gz	VJIZYTNMHTYSBS-RMTJHLMQSA-N	0	0	298.346	1.599	1	30		CDEFRN
Cn1cc(/C=C/C(=O)NO)c(C(=O)c2ccccc2)c1	ZINC000028766895	171573743	/nfs/dbraw/zinc/57/37/43/171573743.db2.gz	HAPBQHFALUHERQ-BQYQJAHWSA-N	0	0	270.288	1.775	1	30		CDEFRN
C=C1C(=O)O[C@H](C2=C(C)[C@@H](O)CC2=O)[C@H]1CCC(C)=O	ZINC000040379753	174249844	/nfs/dbraw/zinc/24/98/44/174249844.db2.gz	XXYRTFCLQHKIDU-MJVIPROJSA-N	0	0	278.304	1.104	1	30	in-vitro	CDEFRN
CO/N=C/c1c(N)ncnc1Oc1ccc(O)cc1	ZINC000072176287	176334356	/nfs/dbraw/zinc/33/43/56/176334356.db2.gz	MSKXHWJAZYBXPA-OMCISZLKSA-N	0	0	260.253	1.537	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](O)CC[C@@](C)(O)[C@H]21	ZINC000015057755	571729495	/nfs/dbraw/zinc/72/94/95/571729495.db2.gz	LVABKRFKENTQBT-RWBGOSSDSA-N	0	0	266.337	1.406	1	30	endogenous,in-man	CDEFRN
C[C@@]1([C@@]2(C)C=C[C@](C)(O)CC2)CC(=O)C=C1CO	ZINC000085638759	574416739	/nfs/dbraw/zinc/41/67/39/574416739.db2.gz	MKMOUQVTTUPKSO-SOUVJXGZSA-N	0	0	250.338	1.992	1	30	endogenous,in-man	CDEFRN
O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@H]3c4cc5c(cc4C(=O)N1[C@@H]23)OCO5	ZINC000096909968	185129024	/nfs/dbraw/zinc/12/90/24/185129024.db2.gz	KDZJEULNTPVKAH-IAHGZOAWSA-N	0	0	299.282	1.041	1	30		CDEFRN
N#Cc1c2nnnn2c(=S)[nH]c1-c1ccc(F)cc1	ZINC000096932363	185131762	/nfs/dbraw/zinc/13/17/62/185131762.db2.gz	GTXZIPSMWOHGOU-UHFFFAOYSA-N	0	0	272.268	1.486	1	30		CDEFRN
COc1ccc2c(c1)/C(=N/NC(N)=S)CCS2	ZINC000084709925	178918800	/nfs/dbraw/zinc/91/88/00/178918800.db2.gz	SNTJOOKTGMOTHJ-UKTHLTGXSA-N	0	0	267.379	1.728	1	30		CDEFRN
CC(C)CC(=O)NC1=CC(=O)C(=O)c2ccccc21	ZINC000103193261	185815285	/nfs/dbraw/zinc/81/52/85/185815285.db2.gz	XBBQGTHESHURQK-UHFFFAOYSA-N	0	0	257.289	1.955	1	30		CDEFRN
CCOC(=O)[C@H](Sc1ncc(C#N)c(N)n1)C(C)C	ZINC000000415285	169634828	/nfs/dbraw/zinc/63/48/28/169634828.db2.gz	WKUKAYUIRIZZPI-SECBINFHSA-N	0	0	280.353	1.610	3	30		CDEFRN
COC(=O)[C@H]1C[C@@H](OC(C)=O)C=C2C(=O)CC[C@H]21	ZINC000005664499	170125646	/nfs/dbraw/zinc/12/56/46/170125646.db2.gz	OTFGUENZDCZDMS-NGZCFLSTSA-N	0	0	252.266	1.017	1	30		CDEFRN
O=C(NO)c1cc(O)cc(C(=O)NCc2ccccc2)c1	ZINC000028820437	171576521	/nfs/dbraw/zinc/57/65/21/171576521.db2.gz	HOAHETZAQIEQFF-UHFFFAOYSA-N	0	0	286.287	1.441	1	30		CDEFRN
C=C(C(=O)c1ccc(Cl)cc1)N1C(=O)C=NC(=O)[C@@H]1C	ZINC000029306312	171592862	/nfs/dbraw/zinc/59/28/62/171592862.db2.gz	KFPRQADUFQGBRO-VIFPVBQESA-N	0	0	290.706	1.865	1	30		CDEFRN
CO[C@@]12C=C[C@@H](CC1)C(C)(C)[C@@H]2OS(C)(=O)=O	ZINC000031852844	171650527	/nfs/dbraw/zinc/65/05/27/171650527.db2.gz	KCSBUXDDPJMVRA-NHCYSSNCSA-N	0	0	260.355	1.722	1	30		CDEFRN
O=C1C=CC2=C(OC[C@@H]3c4cc5c(cc4O[C@H]23)OCO5)C1=O	ZINC000040918462	174433156	/nfs/dbraw/zinc/43/31/56/174433156.db2.gz	QQOGWHMQKKWDGX-RFAUZJTJSA-N	0	0	298.250	1.252	1	30		CDEFRN
CC(=O)n1nc(N)c2c1nc(N)c(C#N)c2-c1ccccc1	ZINC000043017137	174943490	/nfs/dbraw/zinc/94/34/90/174943490.db2.gz	RUPRILMYPVYLFY-UHFFFAOYSA-N	0	0	292.302	1.794	1	30		CDEFRN
CC(C)N=Nc1cc([N+](=O)[O-])cc2c1C(=O)N(C)S2=O	ZINC000000086135	275868539	/nfs/dbraw/zinc/86/85/39/275868539.db2.gz	SXXWQVCSCASYFB-UHFFFAOYSA-N	0	0	296.308	1.511	1	30		CDEFRN
N#Cc1cccnc1NC(=O)c1cc2n(n1)CCCC2	ZINC000096911210	185129595	/nfs/dbraw/zinc/12/95/95/185129595.db2.gz	FCOTZYWWECEVEJ-UHFFFAOYSA-N	0	0	267.292	1.738	1	30		CDEFRN
Cc1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1	ZINC000003962492	169926992	/nfs/dbraw/zinc/92/69/92/169926992.db2.gz	GABXMBKYFYUSDC-UHFFFAOYSA-N	0	0	277.283	1.954	1	30		CDEFRN
C=CCO/N=C/C(=O)NCC1=NO[C@@H](C(C)(C)C)C1	ZINC000026158246	171473485	/nfs/dbraw/zinc/47/34/85/171473485.db2.gz	RXOUYVGCWFCDKU-BTAWCLGRSA-N	0	0	267.329	1.482	1	30		CDEFRN
Cn1c2ncc(C#N)cc2c(=O)n(Cc2ccccc2)c1=O	ZINC000027714956	171529780	/nfs/dbraw/zinc/52/97/80/171529780.db2.gz	BIVMSUKQESISKU-UHFFFAOYSA-N	0	0	292.298	1.015	1	30		CDEFRN
C=CC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC	ZINC000036389119	172629599	/nfs/dbraw/zinc/62/95/99/172629599.db2.gz	YGCXUOYWJHSAQY-AWEZNQCLSA-N	0	0	285.347	1.759	3	30		CDEFRN
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C(=O)OC)=C\C[C@H]12	ZINC000040422479	174258507	/nfs/dbraw/zinc/25/85/07/174258507.db2.gz	JXOSBNBCTRYGNH-JHMSBIDHSA-N	0	0	292.331	1.915	1	30		CDEFRN
C#CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21	ZINC000040465762	174274761	/nfs/dbraw/zinc/27/47/61/174274761.db2.gz	JXXSVIOYXBXAJG-UHFFFAOYSA-N	0	0	286.287	1.899	1	30		CDEFRN
CCCCCCCCOC1C(=O)C(=O)O[C@H]1[C@@H](O)CO	ZINC000043241809	174989248	/nfs/dbraw/zinc/98/92/48/174989248.db2.gz	XWGDMLKNRUQEQP-JQWIXIFHSA-N	0	0	288.340	1.412	1	30		CDEFRN
CCN(CC)C(=S)N/N=C1/C(=O)Nc2c1cccc2C	ZINC000045190452	175326209	/nfs/dbraw/zinc/32/62/09/175326209.db2.gz	KFPVKSHCRJIJTF-UHFFFAOYSA-N	0	0	290.392	1.868	1	30		CDEFRN
Oc1csc(NN=Cc2cccc(Cl)c2)n1	ZINC000045335855	175360644	/nfs/dbraw/zinc/36/06/44/175360644.db2.gz	WIFWLMOAXXFDDO-LFYBBSHMSA-N	0	0	253.714	1.893	1	30		CDEFRN
C[C@@H]1CC(=O)C=C2CC[C@](O)([C@](C)(O)CO)C[C@]21C	ZINC000071316966	176121867	/nfs/dbraw/zinc/12/18/67/176121867.db2.gz	KVGCNPCNZQPPFT-AQNFWKISSA-N	0	0	268.353	1.186	1	30		CDEFRN
CC/C=C\C[C@H]1C(=O)C(C(=O)OC)=C[C@@H]1CC(=O)OC	ZINC000096903807	185127627	/nfs/dbraw/zinc/12/76/27/185127627.db2.gz	VHJDPWYXHODLTH-ADRPCIBZSA-N	0	0	280.320	1.820	1	30		CDEFRN
Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)n2ncnc2n1	ZINC000169347810	188660209	/nfs/dbraw/zinc/66/02/09/188660209.db2.gz	WIUFSMFMRBOJTM-WLRTZDKTSA-N	0	0	287.239	1.380	1	30		CDEFRN
O=CCOCc1cc2c(cc1Br)OCO2	ZINC000001861552	169761262	/nfs/dbraw/zinc/76/12/62/169761262.db2.gz	KMFMHSWGWRUJRC-UHFFFAOYSA-N	0	0	273.082	1.893	1	30		CDEFRN
N#CNC1=NCCC(=O)N1CCc1c[nH]c2ccccc12	ZINC000005846155	170146537	/nfs/dbraw/zinc/14/65/37/170146537.db2.gz	NFLMVSDFAHZXKI-UHFFFAOYSA-N	0	0	281.319	1.369	1	30		CDEFRN
Oc1csc(NN=Cc2cc(Cl)ccc2O)n1	ZINC000006240426	170184998	/nfs/dbraw/zinc/18/49/98/170184998.db2.gz	CBYKZDODYSIEFB-UUILKARUSA-N	0	0	269.713	1.599	1	30		CDEFRN
C=CCOC(=O)[C@@H](C(C)=O)[C@@H](NC(=O)OC)c1ccco1	ZINC000007992345	170312527	/nfs/dbraw/zinc/31/25/27/170312527.db2.gz	LAYPJHIPFXOLEU-RYUDHWBXSA-N	0	0	295.291	1.611	1	30		CDEFRN
CC(C)c1nnnn1CC#CI	ZINC000027645398	171526291	/nfs/dbraw/zinc/52/62/91/171526291.db2.gz	XHSZXFZRQQCKKR-UHFFFAOYSA-N	0	0	276.081	1.192	1	30		CDEFRN
N#CCSc1ncnc2c1cnn2Cc1cccnc1	ZINC000028895344	171579999	/nfs/dbraw/zinc/57/99/99/171579999.db2.gz	PVQISZHYVPDTCN-UHFFFAOYSA-N	0	0	282.332	1.885	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1C/C=C(/C)[C@@H](O)CCC(=C)[C@H]2O	ZINC000040860582	174425538	/nfs/dbraw/zinc/42/55/38/174425538.db2.gz	OQLLMYANUCIQRY-AFGJSOHOSA-N	0	0	264.321	1.492	1	30		CDEFRN
CC(C)[C@@H]1CC[C@]2(C)O[C@H]2[C@H](O)C[C@]2(C)O[C@H]2[C@@H]1O	ZINC000040979705	174445301	/nfs/dbraw/zinc/44/53/01/174445301.db2.gz	DGXAQSCCBAJJAS-OXWFSDFCSA-N	0	0	270.369	1.479	1	30		CDEFRN
C=C1[C@H](O)C[C@@H]2[C@H]1[C@@H]1OC(=O)[C@@H](C)[C@H]1[C@@H](O)C[C@@H]2C	ZINC000100776953	571823092	/nfs/dbraw/zinc/82/30/92/571823092.db2.gz	IBIJTDJAWRYXRF-YHKHCOGNSA-N	0	0	266.337	1.118	1	30	endogenous,in-man	CDEFRN
CN(c1nc(N)nc(Cl)n1)C1(C#N)CCCCC1	ZINC000096924098	185131001	/nfs/dbraw/zinc/13/10/01/185131001.db2.gz	ICZXRWXYSCCVRN-UHFFFAOYSA-N	0	0	266.736	1.770	1	30		CDEFRN
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	ZINC000102982117	185801602	/nfs/dbraw/zinc/80/16/02/185801602.db2.gz	ZEZFRBHOAWDOET-DQZYGWQPSA-N	0	0	266.337	1.813	1	30		CDEFRN
CCOC(=O)C(C(=O)c1ccccc1)=C(N)NCCO	ZINC000006492364	170206063	/nfs/dbraw/zinc/20/60/63/170206063.db2.gz	AMJCVTPMMLUATI-SDNWHVSQSA-N	0	0	278.308	1.235	1	30		CDEFRN
C/C=C/C(=O)C1=C(OC)O[C@](C)(/C=C/C=C/[C@H](C)O)C1=O	ZINC000044360028	175167131	/nfs/dbraw/zinc/16/71/31/175167131.db2.gz	SDJFAZYNJXZUJT-UHUUXHKNSA-N	0	0	292.331	1.841	1	30	in-vivo	CDEFRN
CSc1nc(-c2cccc(O)c2O)c(C#N)c(=O)n1C	ZINC000072180751	176334878	/nfs/dbraw/zinc/33/48/78/176334878.db2.gz	XXTNQXFPAHKIDP-UHFFFAOYSA-N	0	0	289.316	1.452	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CC[C@@](C)(O)[C@H]21	ZINC000085508516	560074228	/nfs/dbraw/zinc/07/42/28/560074228.db2.gz	LVABKRFKENTQBT-SYPGZIFDSA-N	0	0	266.337	1.406	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC[C@@](C)(O)[C@H]21	ZINC000015057759	571729567	/nfs/dbraw/zinc/72/95/67/571729567.db2.gz	LVABKRFKENTQBT-IDMWBNCISA-N	0	0	266.337	1.406	1	30	endogenous,in-man	CDEFRN
C#CC[C@@]1(C(=O)OCC)C(=O)c2ccccc2N(C)C1=O	ZINC000005831971	136376668	/nfs/dbraw/zinc/37/66/68/136376668.db2.gz	FBXJPBIYHAQSKH-MRXNPFEDSA-N	0	0	285.299	1.419	1	30		CDEFRN
COC1=CC(=O)[C@H]2[C@H]3COc4ccccc4[C@H]3[C@@H]2C1=O	ZINC000102932667	185799961	/nfs/dbraw/zinc/79/99/61/185799961.db2.gz	YTIXKXBJSQXELS-MOZUYYIMSA-N	0	0	270.284	1.707	1	30		CDEFRN
C=C[C@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@@]1(O)CCC	ZINC000169370858	188661140	/nfs/dbraw/zinc/66/11/40/188661140.db2.gz	XLQFWTFMZMCGBS-ROIMOXLHSA-N	0	0	294.391	1.287	1	30		CDEFRN
CCOc1nc(NC(=O)CC(C)C)cc(N)c1C#N	ZINC000014960026	170650375	/nfs/dbraw/zinc/65/03/75/170650375.db2.gz	GRLTUBWHERWKSB-UHFFFAOYSA-N	0	0	262.313	1.919	1	30		CDEFRN
NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1	ZINC000072123346	176320165	/nfs/dbraw/zinc/32/01/65/176320165.db2.gz	WUPRAPFVHDVNED-UHFFFAOYSA-N	0	0	257.314	1.734	1	30		CDEFRN
C=C1C(=O)O[C@H]2CC(=C)C(=O)CC/C(C)=C/[C@H](O)[C@H]12	ZINC000049112293	518659245	/nfs/dbraw/zinc/65/92/45/518659245.db2.gz	VHFDUPDINCLGLT-NUWIJMFHSA-N	0	0	262.305	1.701	1	30		CDEFRN
Cc1cccnc1C#Cc1ccc(S(N)(=O)=O)cc1	ZINC000029123971	581093123	/nfs/dbraw/zinc/09/31/23/581093123.db2.gz	UXYCXVOSKMVQHR-UHFFFAOYSA-N	0	0	272.329	1.437	1	30		CDEFRN
O=C(CCCCCONC(=O)Nc1ccccc1)NO	ZINC000095593704	185013591	/nfs/dbraw/zinc/01/35/91/185013591.db2.gz	VSXKWQGXNQZLAW-UHFFFAOYSA-N	0	0	281.312	1.806	1	30		CDEFRN
CCC(=O)ON1C(=O)COc2ccc(Cl)cc21	ZINC000103290409	136524637	/nfs/dbraw/zinc/52/46/37/136524637.db2.gz	QKKXJQCICDFYSG-UHFFFAOYSA-N	0	0	255.657	1.934	1	30		CDEFRN
Cc1nnc2sc(N=NCc3ccccc3)nn12	ZINC000006004648	170167124	/nfs/dbraw/zinc/16/71/24/170167124.db2.gz	UVVKBPXCVLOPED-KPKJPENVSA-N	0	0	258.310	1.940	1	30		CDEFRN
CCOC(=O)c1c(C)n(C)c2c1C(=O)C(OC)=CC2=O	ZINC000013556126	170561558	/nfs/dbraw/zinc/56/15/58/170561558.db2.gz	BWBVCZFGCXWUIR-UHFFFAOYSA-N	0	0	277.276	1.420	1	30		CDEFRN
Cn1cc(/C=C/C(=O)NO)cc1C(=O)c1ccccc1	ZINC000013559687	170562942	/nfs/dbraw/zinc/56/29/42/170562942.db2.gz	LZMCBCZAIVPXOG-BQYQJAHWSA-N	0	0	270.288	1.775	1	30		CDEFRN
O=C([O-])[C@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1	ZINC000015768241	170676619	/nfs/dbraw/zinc/67/66/19/170676619.db2.gz	WIWOKKIPMGOHHK-STQMWFEESA-O	0	0	289.267	1.242	3	30		CDEFRN
CNC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000025964473	171468600	/nfs/dbraw/zinc/46/86/00/171468600.db2.gz	UMRCYSZVHWKWQX-RYUDHWBXSA-N	0	0	275.308	1.060	1	30		CDEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(=O)nc2)[C@@H]1O	ZINC000027557107	171521295	/nfs/dbraw/zinc/52/12/95/171521295.db2.gz	NKDQLKKEJPYDNI-CABCVRRESA-N	0	0	297.314	1.236	1	30		CDEFRN
COC(=O)N=C1NC[C@H](c2cc(F)ccc2F)N1	ZINC000027654511	171527297	/nfs/dbraw/zinc/52/72/97/171527297.db2.gz	WDBCIKBJISOGJW-SECBINFHSA-N	0	0	255.224	1.321	1	30		CDEFRN
CNc1nc(O)c([C@H](/C=N\O)c2c[nH]c3ccccc32)o1	ZINC000028769207	171573993	/nfs/dbraw/zinc/57/39/93/171573993.db2.gz	NNWKWGDXQMTJFL-OKSQBZAQSA-N	0	0	286.291	1.212	1	30		CDEFRN
C[C@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O	ZINC000040464945	174274566	/nfs/dbraw/zinc/27/45/66/174274566.db2.gz	QHGPBYKVKOCWQA-JARNTUPDSA-N	0	0	295.316	1.314	1	30		CDEFRN
COC(=O)/C=C/C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000040504319	174301228	/nfs/dbraw/zinc/30/12/28/174301228.db2.gz	GCTQBSBGXCPOBO-GORDUTHDSA-N	0	0	274.228	1.132	1	30		CDEFRN
NC(N)=NC(=O)Nc1cc(F)c(Cl)c(Cl)c1	ZINC000045188194	175326028	/nfs/dbraw/zinc/32/60/28/175326028.db2.gz	VFFXCOXGJRMGFK-UHFFFAOYSA-N	0	0	265.075	1.938	1	30		CDEFRN
C#C[C@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	ZINC000072105132	176316626	/nfs/dbraw/zinc/31/66/26/176316626.db2.gz	YQWRMVPHAIGTHC-NILFDRSVSA-N	0	0	260.289	1.392	1	30		CDEFRN
C[C@H]1C(=O)C=C2[C@]13CC(=O)O[C@H](C3)[C@@H](C)[C@@]2(C)CO	ZINC000034607601	560086908	/nfs/dbraw/zinc/08/69/08/560086908.db2.gz	OZYHJADBOXHPLS-CPWYHZLMSA-N	0	0	264.321	1.472	1	30	biogenic,in-vitro	CDEFRN
C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2	ZINC000005832892	560203433	/nfs/dbraw/zinc/20/34/33/560203433.db2.gz	GFTDIFRKHSPLIX-VNLWOOSYSA-N	0	0	262.305	1.414	1	30	in-vitro	CDEFRN
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(C)[C@@H](O)CC1=O	ZINC000015057688	571729608	/nfs/dbraw/zinc/72/96/08/571729608.db2.gz	RARZBOWMYCHUMB-IQGOWDHVSA-N	0	0	264.321	1.614	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@@H](O)[C@H]2C	ZINC000015117057	574413782	/nfs/dbraw/zinc/41/37/82/574413782.db2.gz	YIGYYGXJIDAEOF-SPJHXALWSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
CCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(C)=O	ZINC000096905797	185127770	/nfs/dbraw/zinc/12/77/70/185127770.db2.gz	PADINZDKNRSYIG-ATWMFIQVSA-N	0	0	297.376	1.614	1	30		CDEFRN
CCOC(=O)c1cn(CC(=O)c2ccc(C#N)cc2)nn1	ZINC000585144488	342173490	/nfs/dbraw/zinc/17/34/90/342173490.db2.gz	RFMAIKWGOMEJSU-UHFFFAOYSA-N	0	0	284.275	1.209	2	30		CDEFRN
S=C(NCCc1ccccn1)N/N=C/c1ccccn1	ZINC000013002363	170527172	/nfs/dbraw/zinc/52/71/72/170527172.db2.gz	YDGUQTMRXAWNNJ-WOJGMQOQSA-N	0	0	285.376	1.517	1	30		CDEFRN
NNC(=S)[C@]1(c2cccnc2)CCCC[S@]1=O	ZINC000013651017	170573696	/nfs/dbraw/zinc/57/36/96/170573696.db2.gz	MMRIWUCGOFDKRH-DIFFPNOSSA-N	0	0	269.395	1.412	1	30		CDEFRN
Cc1noc(C)c1CN1c2ccc(C#N)cc2C(=O)C1=O	ZINC000028462784	171559157	/nfs/dbraw/zinc/55/91/57/171559157.db2.gz	AGHODQJTQBGFTA-UHFFFAOYSA-N	0	0	281.271	1.893	1	30		CDEFRN
Cc1cc(-c2cc(F)ccc2F)oc1C(=O)N=C(N)N	ZINC000028822448	171576662	/nfs/dbraw/zinc/57/66/62/171576662.db2.gz	PNJKALJMPCQPTD-UHFFFAOYSA-N	0	0	279.246	1.947	1	30		CDEFRN
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]1C(=C)CO	ZINC000034239537	171835419	/nfs/dbraw/zinc/83/54/19/171835419.db2.gz	BJNRYKWHTCAVLA-JSXSYOHWSA-N	0	0	266.337	1.286	1	30	biogenic	CDEFRN
CC1(C)CCC[C@]2(C)[C@H]3[C@H](O)OC[C@]34O[C@@H]4[C@H](O)[C@@H]12	ZINC000040393617	174252130	/nfs/dbraw/zinc/25/21/30/174252130.db2.gz	NXTCJJUMPNBAFW-ALHFIFOXSA-N	0	0	268.353	1.296	1	30		CDEFRN
COc1ccc(/C=C/C(C)=N/O[C@H](C)C(N)=O)cc1	ZINC000049783771	523404148	/nfs/dbraw/zinc/40/41/48/523404148.db2.gz	OAXLRBLWXHJUBA-HFVJFENXSA-N	0	0	262.309	1.975	1	30		CDEFRN
C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C\[C@H](O)[C@@H]12	ZINC000000488467	574411082	/nfs/dbraw/zinc/41/10/82/574411082.db2.gz	KNEQPJSDSYNUHP-CDRDUATBSA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C)[C@H](O)[C@@H](O)C[C@H]2C=O	ZINC000015117059	574413786	/nfs/dbraw/zinc/41/37/86/574413786.db2.gz	YIGYYGXJIDAEOF-JLZCTACVSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
CC1=CC(=O)C2=C(C)[C@@H](O)C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	ZINC000070454693	290825005	/nfs/dbraw/zinc/82/50/05/290825005.db2.gz	QEMGOWKJIRKKRI-GLKKUTFUSA-N	0	0	262.305	1.390	1	30	biogenic,in-vitro	CDEFRN
FC(F)(F)c1cc(C#CCn2cccn2)ncn1	ZINC000585145508	357583046	/nfs/dbraw/zinc/58/30/46/357583046.db2.gz	YUYZGNQBXAXWQQ-UHFFFAOYSA-N	0	0	252.199	1.744	2	30		CDEFRN
Oc1ccc(CN=Nc2ccc(Cl)nn2)c(O)c1O	ZINC000004984727	170048897	/nfs/dbraw/zinc/04/88/97/170048897.db2.gz	PJTJMBGVLYBKCZ-WLRTZDKTSA-N	0	0	280.671	1.693	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@](C)(O)CC[C@@H]12	ZINC000013325325	170544260	/nfs/dbraw/zinc/54/42/60/170544260.db2.gz	FAESSFVRXUTLPW-FMRSBHEDSA-N	0	0	262.305	1.535	1	30	biogenic,in-vitro	CDEFRN
CS(=O)(=O)c1ccccc1C#Cc1ccccn1	ZINC000029123961	171586475	/nfs/dbraw/zinc/58/64/75/171586475.db2.gz	KVZRFZQSUUZUIV-UHFFFAOYSA-N	0	0	257.314	1.885	1	30		CDEFRN
O=[N+]([O-])c1ccc(C#Cc2nnn3c2CCC3)cc1	ZINC000096908060	185128674	/nfs/dbraw/zinc/12/86/74/185128674.db2.gz	YPZDRZIMAPDPLC-UHFFFAOYSA-N	0	0	254.249	1.532	1	30		CDEFRN
CC(C)(C)C(=O)N1CCc2ccc(C(=O)NO)cc2CC1	ZINC000096933606	185133309	/nfs/dbraw/zinc/13/33/09/185133309.db2.gz	JEVAPHKPLHFDAU-UHFFFAOYSA-N	0	0	290.363	1.779	1	30		CDEFRN
CC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@](C)(O)[C@]2(O)C1	ZINC000095910006	290822277	/nfs/dbraw/zinc/82/22/77/290822277.db2.gz	MDAKMXLLYBUBPC-KAOXEZKKSA-N	0	0	268.353	1.185	1	30	biogenic,in-vitro	CDEFRN
CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	ZINC000003894279	169921190	/nfs/dbraw/zinc/92/11/90/169921190.db2.gz	YMUOZXZDDBRJEP-ZSEFECIWSA-N	0	0	262.305	1.390	1	30		CDEFRN
C=C1C(=O)C[C@H]2C(=O)[C@@](C)(O)CCC=C(C)C(=O)C[C@@H]12	ZINC000005831703	170145041	/nfs/dbraw/zinc/14/50/41/170145041.db2.gz	NGDGGQBNWUIJEF-UJMBANAASA-N	0	0	276.332	1.767	1	30		CDEFRN
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@@H]([C@@H](C)CO)C[C@@H]12	ZINC000005838885	170145421	/nfs/dbraw/zinc/14/54/21/170145421.db2.gz	YRSSFUSUDSNDDL-SIGLWIIPSA-N	0	0	252.354	1.927	1	30		CDEFRN
O=C(NO)[C@H]1COC(c2ccc(Br)cc2)=N1	ZINC000013474928	170553794	/nfs/dbraw/zinc/55/37/94/170553794.db2.gz	UWNPCBMUACWJFQ-MRVPVSSYSA-N	0	0	285.097	1.100	1	30		CDEFRN
Cn1cccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1	ZINC000028968181	171582462	/nfs/dbraw/zinc/58/24/62/171582462.db2.gz	CKIFADUALOWXFG-XNTDXEJSSA-N	0	0	277.349	1.292	1	30		CDEFRN
CC(=O)O[C@H]1C[C@@H]2/C(=C/[N+](=O)[O-])C(=O)[C@@]1(C)C2(C)C	ZINC000031852566	171650399	/nfs/dbraw/zinc/65/03/99/171650399.db2.gz	ILQGVKFYAJGOKQ-HUBKCWIYSA-N	0	0	267.281	1.714	1	30		CDEFRN
CN(CCCCc1ccccc1)C(=O)CC(=O)NO	ZINC000035275524	172095417	/nfs/dbraw/zinc/09/54/17/172095417.db2.gz	NZHWCQMBNWYBSR-UHFFFAOYSA-N	0	0	264.325	1.363	1	30		CDEFRN
C(=NNC1=NCCN1)c1cccc2cc3ncccc3nc12	ZINC000038156777	174134389	/nfs/dbraw/zinc/13/43/89/174134389.db2.gz	OQGQSEQDFSPMFR-JMIUGGIZSA-N	0	0	290.330	1.666	1	30		CDEFRN
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](O)CCC(=C)[C@@H]3[C@@H](O)[C@H]12	ZINC000038257057	174138416	/nfs/dbraw/zinc/13/84/16/174138416.db2.gz	XUTVRCGEUDNRBV-JSXSYOHWSA-N	0	0	264.321	1.182	1	30	biogenic	CDEFRN
CN1C=CC(=O)[C@@H](O)[C@@H]1c1ccccc1Br	ZINC000072136180	176322388	/nfs/dbraw/zinc/32/23/88/176322388.db2.gz	QQJXKFWLKZAYNV-NWDGAFQWSA-N	0	0	282.137	1.879	1	30		CDEFRN
C[C@H]1CC(=O)N2CCCC3=C(CCC2)[C@H](CC3=O)[C@@H]1O	ZINC000014652769	560224003	/nfs/dbraw/zinc/22/40/03/560224003.db2.gz	NJPBGCJLNRAYQD-YNZJMPHRSA-N	0	0	277.364	1.675	1	30	biogenic,in-vitro	CDEFRN
C=C(C)[C@H]1CC[C@]2(C1)[C@H](CO)C[C@H](O)[C@H](O)[C@H]2C	ZINC000100771981	571814847	/nfs/dbraw/zinc/81/48/47/571814847.db2.gz	NPIIWZCGVADPIE-MNQBEEPXSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CCC(=C)[C@]21O	ZINC000256408146	571857379	/nfs/dbraw/zinc/85/73/79/571857379.db2.gz	CFUWPZZLCJXNSQ-FWZIUSJTSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@](C)(O)[C@@H]2CC1	ZINC000103279082	185824727	/nfs/dbraw/zinc/82/47/27/185824727.db2.gz	RHBWGZVXNMFAKK-MNBFGIBGSA-N	0	0	266.337	1.957	1	30		CDEFRN
C[C@@H]1C[C@@H](O)C=C2C(=O)[C@H]3O[C@H]3[C@@H](C(C)(C)O)[C@]21C	ZINC000070455014	290830172	/nfs/dbraw/zinc/83/01/72/290830172.db2.gz	NFAIEEHBPOJNKN-IPRJDCTKSA-N	0	0	266.337	1.057	1	30	biogenic,in-vitro	CDEFRN
C=C([C@H](C)C(C)=O)[C@@]1(OC(C)=O)OC(=O)C=C1OC	ZINC000080929156	177731937	/nfs/dbraw/zinc/73/19/37/177731937.db2.gz	MNZYWYKDSAVJSR-WPPNPWJKSA-N	0	0	268.265	1.114	1	30		CDEFRN
C=C1[C@H](O)C[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	ZINC000005534517	170110025	/nfs/dbraw/zinc/11/00/25/170110025.db2.gz	PFDGLXOOSQNAKH-JADMEOHCSA-N	0	0	266.337	1.262	1	30	biogenic	CDEFRN
C=CCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC)c1ccco1	ZINC000007992346	170312272	/nfs/dbraw/zinc/31/22/72/170312272.db2.gz	LAYPJHIPFXOLEU-NEPJUHHUSA-N	0	0	295.291	1.611	1	30		CDEFRN
C=C(C(=O)C(C)(C)O)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000008689819	170345820	/nfs/dbraw/zinc/34/58/20/170345820.db2.gz	IIWFPRAATTUHHE-NSHDSACASA-N	0	0	265.265	1.524	1	30		CDEFRN
COC1=CC(=O)C2=C(CCc3cc(O)ccc32)C1=O	ZINC000044417132	175173359	/nfs/dbraw/zinc/17/33/59/175173359.db2.gz	SBMILRCXQPFDME-UHFFFAOYSA-N	0	0	256.257	1.774	1	30	biogenic	CDEFRN
C=CCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O	ZINC000045300089	175354913	/nfs/dbraw/zinc/35/49/13/175354913.db2.gz	URZCVJJZSUHTQX-NEPJUHHUSA-N	0	0	279.336	1.836	1	30		CDEFRN
CCOC(=O)c1cc(=O)c2ccc(OCC#N)cc2o1	ZINC000045302400	175355025	/nfs/dbraw/zinc/35/50/25/175355025.db2.gz	RZRZNTVFZHKXEM-UHFFFAOYSA-N	0	0	273.244	1.872	1	30		CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2[C@H]1CC(=O)[C@H]2C	ZINC000100778066	571826547	/nfs/dbraw/zinc/82/65/47/571826547.db2.gz	ZAPNUFCAIXITRW-RBAOKZIJSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
Cc1cccc(/C(=N\NC(N)=S)c2ccccc2)n1	ZINC000095591484	185013508	/nfs/dbraw/zinc/01/35/08/185013508.db2.gz	GJPCGWCFCCBFOU-LGMDPLHJSA-N	0	0	270.361	1.976	1	30		CDEFRN
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](O)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12	ZINC000523041638	290819811	/nfs/dbraw/zinc/81/98/11/290819811.db2.gz	CCOGMNXJHQYPKW-VDFNCFKPSA-N	0	0	266.337	1.262	1	30	biogenic	CDEFRN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12	ZINC000005735885	170135435	/nfs/dbraw/zinc/13/54/35/170135435.db2.gz	IOUNDPHKKPZPKB-XEPQRQSNSA-N	0	0	264.321	1.470	1	30		CDEFRN
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@H]([C@H](C)CO)C[C@@H]12	ZINC000005838903	170145422	/nfs/dbraw/zinc/14/54/22/170145422.db2.gz	YRSSFUSUDSNDDL-MFHWUAJNSA-N	0	0	252.354	1.927	1	30		CDEFRN
CC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)[C@@]12C	ZINC000005855090	170147124	/nfs/dbraw/zinc/14/71/24/170147124.db2.gz	GGANKQWNJSQFLS-HNNXBMFYSA-N	0	0	269.304	1.566	1	30		CDEFRN
CCc1n[nH]c(=O)n1N=C(C)c1ccc([N+](=O)[O-])cc1	ZINC000006010067	170168610	/nfs/dbraw/zinc/16/86/10/170168610.db2.gz	BEBDRRHWAQIOIW-OVCLIPMQSA-N	0	0	275.268	1.314	1	30		CDEFRN
C#Cc1ccc(Nc2cc(=O)n(C)cc2C(N)=O)c(F)c1	ZINC000006718610	170231833	/nfs/dbraw/zinc/23/18/33/170231833.db2.gz	XTHVWVXPQFNIMZ-UHFFFAOYSA-N	0	0	285.278	1.348	1	30		CDEFRN
NC(N)=NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000013642641	170571827	/nfs/dbraw/zinc/57/18/27/170571827.db2.gz	KLPHIGVDYLBNDU-UHFFFAOYSA-N	0	0	274.236	1.268	1	30	in-vivo	CDEFRN
CCCSC1=C(N2CC2)C(=O)c2cnn(C)c2C1=O	ZINC000027999373	171542760	/nfs/dbraw/zinc/54/27/60/171542760.db2.gz	YDMIVWSVEBJJDN-UHFFFAOYSA-N	0	0	277.349	1.470	1	30		CDEFRN
NC(N)=NC(=O)c1cccc(-c2nc3ccccc3[nH]2)c1	ZINC000028819095	171576062	/nfs/dbraw/zinc/57/60/62/171576062.db2.gz	XAFIRNUBGQUBMR-UHFFFAOYSA-N	0	0	279.303	1.644	1	30		CDEFRN
C=CCNC(=S)N/N=C1/c2cc(C)ccc2N(C)C1=O	ZINC000040380738	174250825	/nfs/dbraw/zinc/25/08/25/174250825.db2.gz	FCTRXVBNUIWRRC-VBKFSLOCSA-N	0	0	288.376	1.326	1	30		CDEFRN
O=C(/C=C/c1ccccc1)C(=O)NCc1ccccn1	ZINC000072170361	176333161	/nfs/dbraw/zinc/33/31/61/176333161.db2.gz	UBKISOZWUBJRKH-MDZDMXLPSA-N	0	0	266.300	1.980	1	30		CDEFRN
N#Cc1c2c(c(-n3[nH]c(=O)cc3N)[nH]c1=S)CCCC2	ZINC000066112641	526528872	/nfs/dbraw/zinc/52/88/72/526528872.db2.gz	PKFQLLIKZZPLEK-UHFFFAOYSA-N	0	0	287.348	1.182	1	30		CDEFRN
C=C1C(=O)O[C@H](C2=C(C)[C@H](OC)CC2=O)[C@H]1CCC(C)=O	ZINC000095913570	560056610	/nfs/dbraw/zinc/05/66/10/560056610.db2.gz	YMBVLYVGHGDKHO-LNSITVRQSA-N	0	0	292.331	1.758	1	30	biogenic,in-vitro	CDEFRN
CC/C=C\C[C@@H]1C(=O)C(C(=O)OC)=C[C@H]1CC(=O)OC	ZINC000096903806	185128031	/nfs/dbraw/zinc/12/80/31/185128031.db2.gz	VHJDPWYXHODLTH-OBOPVNRVSA-N	0	0	280.320	1.820	1	30		CDEFRN
Nc1nnnn1/N=C\C(Br)=C\c1ccccc1	ZINC000000370334	169620833	/nfs/dbraw/zinc/62/08/33/169620833.db2.gz	ASTHOWUTDWXZAK-ZWFIOTKDSA-N	0	0	293.128	1.525	1	30		CDEFRN
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]21	ZINC000039270070	286118541	/nfs/dbraw/zinc/11/85/41/286118541.db2.gz	HQTCRHINASMQOA-WFQJECDVSA-N	0	0	264.277	1.239	1	30		CDEFRN
CN=C1NC(=Cc2c[nH]c3ccccc23)C(=O)N1C	ZINC000013371032	170547260	/nfs/dbraw/zinc/54/72/60/170547260.db2.gz	JYSZFLKTAHSXMS-KPKJPENVSA-N	0	0	254.293	1.556	1	30		CDEFRN
CCNc1cc(-c2c[nH]c(CNC(=NC)NC#N)n2)ccn1	ZINC000026271007	171477422	/nfs/dbraw/zinc/47/74/22/171477422.db2.gz	VZLAPCSWKOHVFJ-UHFFFAOYSA-N	0	0	298.354	1.050	1	30		CDEFRN
COC1=CC(=O)C(c2ccc(/C=N/N(C)C)o2)=CC1=O	ZINC000044138440	175146270	/nfs/dbraw/zinc/14/62/70/175146270.db2.gz	ZOWSOPPOTOMKBO-OVCLIPMQSA-N	0	0	274.276	1.241	1	30		CDEFRN
O=C(/C=C/c1ccccc1)C(=O)NC[C@H]1CCCO1	ZINC000072170666	176333250	/nfs/dbraw/zinc/33/32/50/176333250.db2.gz	COLUCMPRNOOCFZ-MMQHEFTJSA-N	0	0	259.305	1.564	1	30		CDEFRN
C=C[C@H]1CC[C@@]2(O)[C@@]3(O)C=C[C@H](O)C[C@]3(O)C[C@@]2(C=C)C1	ZINC000195361513	534698979	/nfs/dbraw/zinc/69/89/79/534698979.db2.gz	PTICJLVVHGYEPQ-CVWVJMLGSA-N	0	0	292.375	1.063	1	30		CDEFRN
C=C1CC[C@H](O)[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@]12O	ZINC000013143497	571696045	/nfs/dbraw/zinc/69/60/45/571696045.db2.gz	CJLHTKGWEUGORV-NBVFDPJVSA-N	0	0	266.337	1.406	1	30	endogenous,in-man	CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@@H](C)C(=O)C[C@@H]12	ZINC000257371766	571859261	/nfs/dbraw/zinc/85/92/61/571859261.db2.gz	ZAPNUFCAIXITRW-LERYKWHZSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
CNc1nc(NC2(C#N)CCCCC2)nc(-n2ccnc2)n1	ZINC000096924109	185130795	/nfs/dbraw/zinc/13/07/95/185130795.db2.gz	DKLOYHUMKYCZKE-UHFFFAOYSA-N	0	0	298.354	1.737	1	30		CDEFRN
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C\[C@@H](O)[C@H]12	ZINC000169327588	188658485	/nfs/dbraw/zinc/65/84/85/188658485.db2.gz	YMNZWKHEJQGPIA-VUXOWGAYSA-N	0	0	264.321	1.492	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C)[C@@H](O)C[C@@H]12	ZINC000005432589	170099153	/nfs/dbraw/zinc/09/91/53/170099153.db2.gz	RZUCCKARTVHQBW-ZYRNSQCUSA-N	0	0	264.321	1.733	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@H](CC[C@@]3(C)O)C(=C)[C@H](O)C[C@@H]12	ZINC000005842382	170145847	/nfs/dbraw/zinc/14/58/47/170145847.db2.gz	ZYFHDRQNUXIRID-PVZBEVCSSA-N	0	0	264.321	1.182	1	30		CDEFRN
CCN(CC)C(=S)N/N=C1\C(=O)Nc2ccccc21	ZINC000018169097	170744763	/nfs/dbraw/zinc/74/47/63/170744763.db2.gz	IUJJMOJALWFGDD-UHFFFAOYSA-N	0	0	276.365	1.559	1	30		CDEFRN
[O-]/N=C/c1cccc[n+]1C/C=C\C[n+]1ccccc1/C=N/[O-]	ZINC000028902446	171580382	/nfs/dbraw/zinc/58/03/82/171580382.db2.gz	WNSGUSRQUHFVTG-WAYWQWQTSA-P	0	0	298.346	1.134	1	30		CDEFRN
Cc1[nH]c(-c2ccc(C)cc2)nc1C(=O)N=C(N)N	ZINC000040393564	174252328	/nfs/dbraw/zinc/25/23/28/174252328.db2.gz	UZPAQIFNKLEECI-UHFFFAOYSA-N	0	0	257.297	1.107	1	30		CDEFRN
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2CC(=O)C[C@@H]12	ZINC000072108629	176317026	/nfs/dbraw/zinc/31/70/26/176317026.db2.gz	OFCPFJBHYYGYRX-ZNNZHFKNSA-N	0	0	250.294	1.080	1	30		CDEFRN
CCCn1c(=O)c(C#N)nn(C2CCCCC2)c1=O	ZINC000049111518	521615791	/nfs/dbraw/zinc/61/57/91/521615791.db2.gz	CLRUOXGZSJVAFA-UHFFFAOYSA-N	0	0	262.313	1.192	1	30		CDEFRN
C[C@@]1([C@]2(C)C=C[C@](C)(O)CC2)CC(=O)C=C1CO	ZINC000085638755	574416729	/nfs/dbraw/zinc/41/67/29/574416729.db2.gz	MKMOUQVTTUPKSO-QLFBSQMISA-N	0	0	250.338	1.992	1	30	endogenous,in-man	CDEFRN
Cc1ncc([N+](=O)[O-])n1CC/N=C/c1ccncc1	ZINC000103216245	185817578	/nfs/dbraw/zinc/81/75/78/185817578.db2.gz	LUGWUEXNVSQHNV-RIYZIHGNSA-N	0	0	259.269	1.614	1	30		CDEFRN
CC1=CC[C@@]23O[C@@](C(C)(C)O)(C[C@@]12O)C(=O)C=C3C	ZINC000195523560	130745566	/nfs/dbraw/zinc/74/55/66/130745566.db2.gz	JAFPUBAHPUVGPL-ILXRZTDVSA-N	0	0	264.321	1.265	1	30		CDEFRN
O=C1C[C@H]2C[C@@H]3O[C@@H]3[C@H]3c4cc5c(cc4C(=O)N1[C@H]23)OCO5	ZINC000006499890	170207851	/nfs/dbraw/zinc/20/78/51/170207851.db2.gz	KDZJEULNTPVKAH-YJMAHMERSA-N	0	0	299.282	1.041	1	30		CDEFRN
C=CCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)[C@H](C)O	ZINC000015269330	170661411	/nfs/dbraw/zinc/66/14/11/170661411.db2.gz	BEZRAMBFCSSHHE-QUBQUEJXSA-N	0	0	276.376	1.789	1	30		CDEFRN
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@@H](O)CC1=O	ZINC000015057686	571729520	/nfs/dbraw/zinc/72/95/20/571729520.db2.gz	RARZBOWMYCHUMB-SXAYMSPUSA-N	0	0	264.321	1.614	1	30	endogenous,in-man	CDEFRN
Cn1c(C=CC(=O)NO)ccc1C(=O)Cc1ccccc1	ZINC000044091342	581099864	/nfs/dbraw/zinc/09/98/64/581099864.db2.gz	YYAOCLJWLGXHIZ-CSKARUKUSA-N	0	0	284.315	1.969	1	30		CDEFRN
O=C(CCC1=CCN(Cc2cccc(Cl)c2)C1=O)NO	ZINC000095575914	185011507	/nfs/dbraw/zinc/01/15/07/185011507.db2.gz	ASCBKSAJRJBJBM-UHFFFAOYSA-N	0	0	294.738	1.894	1	30		CDEFRN
CC(=O)OC12C[C@@H]3C[C@@H](CC(CC(=O)NO)(C3)C1)C2	ZINC000095587477	185012036	/nfs/dbraw/zinc/01/20/36/185012036.db2.gz	XLTKJEDCQYCZPC-WHCAJBEMSA-N	0	0	267.325	1.784	1	30		CDEFRN
CC(=O)Nc1ccc(O[C@H](C)/C(C)=N/NC(N)=S)cc1	ZINC000103271172	185823990	/nfs/dbraw/zinc/82/39/90/185823990.db2.gz	VVZFGPAKYIHETJ-PTPOTIKZSA-N	0	0	294.380	1.621	1	30		CDEFRN
N#CNC1=NCCN1Cc1cnc(F)c(Cl)c1	ZINC000103288939	185826120	/nfs/dbraw/zinc/82/61/20/185826120.db2.gz	FAUNGTKHKRSOEX-UHFFFAOYSA-N	0	0	253.668	1.116	1	30		CDEFRN
O=C(C=C1C=CC(=O)O1)COC(=O)c1ccccc1	ZINC000032303209	290833415	/nfs/dbraw/zinc/83/34/15/290833415.db2.gz	RMGZBKKDFZICCQ-WQLSENKSSA-N	0	0	258.229	1.409	1	30	biogenic,in-vitro	CDEFRN
Cc1cnc2c(c1)C(=O)C1=C(OC(C)(C)C[C@@H]1O)C2=O	ZINC000005832814	170145003	/nfs/dbraw/zinc/14/50/03/170145003.db2.gz	YIMVNPNFSCHJGD-VIFPVBQESA-N	0	0	273.288	1.583	1	30		CDEFRN
CC#CCCn1ncc2c1ncc(C(=O)N(C)CCC)c2N	ZINC000026575779	171492881	/nfs/dbraw/zinc/49/28/81/171492881.db2.gz	OSEIDSJBUOLMHR-UHFFFAOYSA-N	0	0	299.378	1.909	1	30		CDEFRN
CCC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O	ZINC000027983645	171541651	/nfs/dbraw/zinc/54/16/51/171541651.db2.gz	YPZZMTPXXMTECL-UHFFFAOYSA-N	0	0	280.301	1.494	1	30		CDEFRN
N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12	ZINC000045300976	175355109	/nfs/dbraw/zinc/35/51/09/175355109.db2.gz	VQYNAWQVXOOXHS-UHFFFAOYSA-N	0	0	251.249	1.372	1	30	in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC(=O)[C@H]3C)[C@](C)(O)CC[C@@H]12	ZINC000013325299	560214173	/nfs/dbraw/zinc/21/41/73/560214173.db2.gz	ZYSPQNWXTOPYEA-XCBWYEDLSA-N	0	0	264.321	1.470	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	ZINC000014500945	560221996	/nfs/dbraw/zinc/22/19/96/560221996.db2.gz	ZVLOPMNVFLSSAA-KWUBQOHGSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)[C@@H](O)[C@@H](O)C[C@H]2C=O	ZINC000100778945	571829658	/nfs/dbraw/zinc/82/96/58/571829658.db2.gz	YIGYYGXJIDAEOF-GXYBRJDSSA-N	0	0	252.354	1.926	1	30	endogenous,in-man	CDEFRN
CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OCC#N	ZINC000057522202	755967630	/nfs/dbraw/zinc/96/76/30/755967630.db2.gz	WMERLGNSWALBJL-YPMHNXCESA-N	0	0	274.320	1.898	1	30		CDEFRN
CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NO	ZINC000095562847	185009027	/nfs/dbraw/zinc/00/90/27/185009027.db2.gz	PTWBNGNMMUMAJU-LBPRGKRZSA-N	0	0	264.325	1.265	1	30		CDEFRN
C=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12	ZINC000095587045	185012397	/nfs/dbraw/zinc/01/23/97/185012397.db2.gz	XOUYHRFAEOZZQI-WKKWAXIPSA-N	0	0	266.337	1.406	1	30		CDEFRN
CCOC(=O)c1cn(C[C@@H]2CO2)c2c(F)cccc2c1=O	ZINC000096909269	185127634	/nfs/dbraw/zinc/12/76/34/185127634.db2.gz	ACZNVLRBCVZREA-SECBINFHSA-N	0	0	291.278	1.716	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(CC[C@H](C)O3)[C@H](O)C[C@H]12	ZINC000032298826	290819169	/nfs/dbraw/zinc/81/91/69/290819169.db2.gz	ZHGHWBHFNAIEDW-YBVYYMMESA-N	0	0	266.337	1.813	1	30	biogenic,in-vitro	CDEFRN
N#Cc1ccc(-c2nnnn2-c2ccc3c(c2)OCO3)cc1	ZINC000004985574	170048999	/nfs/dbraw/zinc/04/89/99/170048999.db2.gz	WLCCWZJWUPNPQQ-UHFFFAOYSA-N	0	0	291.270	1.930	3	30		CDEFRN
CNC(=S)N/N=C(\C)c1cc(OC)ccc1O	ZINC000005842512	170146006	/nfs/dbraw/zinc/14/60/06/170146006.db2.gz	XAPVLTLBQUZWEU-NTUHNPAUSA-N	0	0	253.327	1.219	1	30		CDEFRN
NC(=O)[C@@H](CSCCS)Cc1ccccc1	ZINC000027647585	171526412	/nfs/dbraw/zinc/52/64/12/171526412.db2.gz	BOBLPDROWNYCOP-LLVKDONJSA-N	0	0	255.408	1.994	1	30		CDEFRN
CC(C)C[C@H](C(=O)NO)C(=O)N1CCc2ccccc2C1	ZINC000035269436	172091959	/nfs/dbraw/zinc/09/19/59/172091959.db2.gz	GBJVBWRLIJNVAV-CQSZACIVSA-N	0	0	290.363	1.739	1	30		CDEFRN
COC(=O)CCc1cncn1Cc1ccc(C#N)cc1	ZINC000045337707	175360737	/nfs/dbraw/zinc/36/07/37/175360737.db2.gz	JXQFVDJVIUDSGF-UHFFFAOYSA-N	0	0	269.304	1.909	1	30		CDEFRN
C#C[C@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	ZINC000072105133	176316250	/nfs/dbraw/zinc/31/62/50/176316250.db2.gz	YQWRMVPHAIGTHC-TUKIKUTGSA-N	0	0	260.289	1.392	1	30		CDEFRN
CCOC(=O)C#C[C@H](O/C=C/C(=O)OC)C(C)C	ZINC000049112818	520402436	/nfs/dbraw/zinc/40/24/36/520402436.db2.gz	OTCMFEMHRAPTLD-FBOQAHMBSA-N	0	0	254.282	1.281	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)[C@@H](O)CC(=C)[C@@H]3C[C@H]12	ZINC000105113666	560044978	/nfs/dbraw/zinc/04/49/78/560044978.db2.gz	JDSXTCWRSZUZDI-VDVLUQLZSA-N	0	0	264.321	1.182	1	30	biogenic	CDEFRN
O=C(C[C@H](O)c1cccc(Cl)c1Cl)NO	ZINC000096931645	185132500	/nfs/dbraw/zinc/13/25/00/185132500.db2.gz	FOXDYWSFBSJBQQ-ZETCQYMHSA-N	0	0	250.081	1.922	1	30		CDEFRN
C[C@@H]1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1	ZINC000014852761	296358726	/nfs/dbraw/zinc/35/87/26/296358726.db2.gz	WTQWDNIIFGEBSZ-UZWSLXQKSA-N	0	0	252.310	1.614	1	30		CDEFRN
O=C1C[C@H]2C[C@@H]3O[C@@H]3[C@H]3c4cc5c(cc4C(=O)N1[C@@H]23)OCO5	ZINC000005846596	170146763	/nfs/dbraw/zinc/14/67/63/170146763.db2.gz	KDZJEULNTPVKAH-VPNJNLNJSA-N	0	0	299.282	1.041	1	30		CDEFRN
Cc1ccc(S(=O)(=O)N=C(N(C)C)N(C)C)cc1	ZINC000006265938	170186875	/nfs/dbraw/zinc/18/68/75/170186875.db2.gz	UYYIQORBEYGRDC-UHFFFAOYSA-N	0	0	269.370	1.163	1	30		CDEFRN
NC(N)=NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000013642663	170571994	/nfs/dbraw/zinc/57/19/94/170571994.db2.gz	QYHQCZXTCYMFKH-UHFFFAOYSA-N	0	0	274.236	1.268	1	30		CDEFRN
CN(C)c1cccc(-c2csc(NC(=N)N)n2)c1	ZINC000027635631	171525165	/nfs/dbraw/zinc/52/51/65/171525165.db2.gz	IYZQLBUWRIONKY-UHFFFAOYSA-N	0	0	261.354	1.781	1	30		CDEFRN
O=C1C(Br)=CC(Br)=C[C@]12CO2	ZINC000028652072	171569832	/nfs/dbraw/zinc/56/98/32/171569832.db2.gz	MVZTZBZNYUYUIO-ZETCQYMHSA-N	0	0	279.915	1.896	1	30		CDEFRN
O=C(NO)[C@H]1COC(c2cc(F)cc(C(F)(F)F)c2)=N1	ZINC000013474915	170554071	/nfs/dbraw/zinc/55/40/71/170554071.db2.gz	MJMYJVBFJHRDQH-MRVPVSSYSA-N	0	0	292.188	1.495	1	30		CDEFRN
C=C[C@@H]1C[C@H](C(=O)[O-])[NH2+][C@H]1[C@H](CC(C)C)NC(C)=O	ZINC000013645228	170572550	/nfs/dbraw/zinc/57/25/50/170572550.db2.gz	PHVNBKLWNINRKE-YVECIDJPSA-N	0	0	268.357	1.155	1	30		CDEFRN
CC1(C)C[C@H](O)C2=C(O1)C(=O)c1ccccc1C2=O	ZINC000034147944	171832856	/nfs/dbraw/zinc/83/28/56/171832856.db2.gz	KHDNNHZLJJJVFO-JTQLQIEISA-N	0	0	258.273	1.880	1	30		CDEFRN
O=C(O/N=C/c1cc(F)cc(F)c1)N1CCOCC1	ZINC000038236043	174137562	/nfs/dbraw/zinc/13/75/62/174137562.db2.gz	XKDHQXPPUSUXRX-OVCLIPMQSA-N	0	0	270.235	1.768	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)C[C@H]12	ZINC000042887586	174902053	/nfs/dbraw/zinc/90/20/53/174902053.db2.gz	BPUNWVGCTMEMKQ-XNPDFKGTSA-N	0	0	266.337	1.262	1	30		CDEFRN
CC(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1C#N	ZINC000095561459	185009283	/nfs/dbraw/zinc/00/92/83/185009283.db2.gz	WVQWUBPIFLOXTK-UHFFFAOYSA-N	0	0	284.319	1.926	1	30		CDEFRN
C#CC[C@H](OC[n+]1ccn(C)c1/C=N/[O-])c1ccccc1	ZINC000027561378	171521944	/nfs/dbraw/zinc/52/19/44/171521944.db2.gz	SYRSTAYGZKMMTN-HNNXBMFYSA-O	0	0	284.339	1.859	1	30		CDEFRN
COC(=O)N=C1N[C@@H]2C=CC(C(=O)c3ccccc3)=C[C@@H]2N1	ZINC000029318300	171593240	/nfs/dbraw/zinc/59/32/40/171593240.db2.gz	JDAQAJZGRORFPQ-OLZOCXBDSA-N	0	0	297.314	1.418	1	30		CDEFRN
CNc1nc(N=NCc2ccc(C=O)cc2)nc(NC)n1	ZINC000040915400	174433108	/nfs/dbraw/zinc/43/31/08/174433108.db2.gz	KRSAUYFSTGCCJU-FRKPEAEDSA-N	0	0	285.311	1.214	1	30		CDEFRN
N=C(N)NN=CC(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000045168010	175319372	/nfs/dbraw/zinc/31/93/72/175319372.db2.gz	BCJCXCJVGYRXAD-CPSFFCFKSA-N	0	0	274.111	1.401	1	30		CDEFRN
C=CC(C)(C)c1cc(O)c([C@H](O)[C@H](O)C(C)(C)O)cc1O	ZINC000071297102	176112160	/nfs/dbraw/zinc/11/21/60/176112160.db2.gz	SLKADURYZNKIRG-KBPBESRZSA-N	0	0	296.363	1.727	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@H](C)[C@H]12	ZINC000015059912	560228195	/nfs/dbraw/zinc/22/81/95/560228195.db2.gz	YGMIBVIKXJJQQJ-HJQZPDAVSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
COc1ccc(CNc2nc(C#N)cnc2C#N)cc1	ZINC000095597133	185014889	/nfs/dbraw/zinc/01/48/89/185014889.db2.gz	QWUHTTCWLVCVKQ-UHFFFAOYSA-N	0	0	265.276	1.841	1	30		CDEFRN
O=C1N[C@@H]2CCCC[C@@H]2N=C1CN=Nc1ccccc1	ZINC000103272715	185824498	/nfs/dbraw/zinc/82/44/98/185824498.db2.gz	XGJQSBZLILIUBS-HBWTURNESA-N	0	0	270.336	1.966	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]12	ZINC000195928978	348760714	/nfs/dbraw/zinc/76/07/14/348760714.db2.gz	YGMIBVIKXJJQQJ-KEYSGLPXSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
FC(F)(F)c1ccnc(C#CCn2ccnc2)n1	ZINC000585145349	357582858	/nfs/dbraw/zinc/58/28/58/357582858.db2.gz	OTMJMRLUDWVOLG-UHFFFAOYSA-N	0	0	252.199	1.744	2	30		CDEFRN
COC1=CC(=O)c2c(O)c(C)c(C[C@H](C)O)c(O)c2C1=O	ZINC000006068775	170173800	/nfs/dbraw/zinc/17/38/00/170173800.db2.gz	SSJVITCQKXKAAS-LURJTMIESA-N	0	0	292.287	1.239	1	30		CDEFRN
CCC[C@H]1NC(C#N)(C#N)[C@H](CCC)NC1(C#N)C#N	ZINC000019365705	170777541	/nfs/dbraw/zinc/77/75/41/170777541.db2.gz	BSUVUTZXPNGHHL-TXEJJXNPSA-N	0	0	270.340	1.089	1	30		CDEFRN
Cc1cccc([C@@H]2O[C@H]2S(=O)(=O)N2CCOCC2)c1	ZINC000026294781	171479192	/nfs/dbraw/zinc/47/91/92/171479192.db2.gz	UNKVGIKEAKWBKV-STQMWFEESA-N	0	0	283.349	1.054	1	30		CDEFRN
COC(=O)N=C1N[C@@H](c2ccccc2F)CN1C	ZINC000027707118	171529053	/nfs/dbraw/zinc/52/90/53/171529053.db2.gz	QEDJIZIDCHQYSV-SNVBAGLBSA-N	0	0	251.261	1.524	1	30		CDEFRN
N#Cc1cc(N)cc(-n2nnc(-c3ccccn3)n2)c1	ZINC000028528121	171562572	/nfs/dbraw/zinc/56/25/72/171562572.db2.gz	AWXVABIRNCPSRZ-UHFFFAOYSA-N	0	0	263.264	1.178	1	30		CDEFRN
Cc1ccccc1CN1CCC=C(CCC(=O)NO)C1=O	ZINC000028955203	171581544	/nfs/dbraw/zinc/58/15/44/171581544.db2.gz	SVAGJGYWVRJTDF-UHFFFAOYSA-N	0	0	288.347	1.939	1	30		CDEFRN
CC(C)C[C@H](C(=O)NO)C(=O)NCc1ccc(F)cc1	ZINC000035276495	172096859	/nfs/dbraw/zinc/09/68/59/172096859.db2.gz	GMLIKAZJCGOHNA-LBPRGKRZSA-N	0	0	282.315	1.610	1	30		CDEFRN
C=C1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H](O)[C@@]2(C)CC[C@@H]1O2	ZINC000015164217	574413840	/nfs/dbraw/zinc/41/38/40/574413840.db2.gz	XJRRUWSFQFWDFM-VDVLUQLZSA-N	0	0	266.337	1.813	1	30	endogenous,in-man	CDEFRN
COC1=CC(=O)c2sc(COC(C)=O)cc2C1=O	ZINC000096923213	185130942	/nfs/dbraw/zinc/13/09/42/185130942.db2.gz	GSYWQWDCSWGBBH-UHFFFAOYSA-N	0	0	266.274	1.721	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C)[C@H](O)C[C@H]12	ZINC000005566224	170114199	/nfs/dbraw/zinc/11/41/99/170114199.db2.gz	RZUCCKARTVHQBW-OKSPISFVSA-N	0	0	264.321	1.733	1	30		CDEFRN
CCOC(=O)CO/N=C\C1=CC(=O)[C@@H]2C[C@H]1C2(C)C	ZINC000005843358	170146790	/nfs/dbraw/zinc/14/67/90/170146790.db2.gz	KLTWOVVNRHJQKX-WPBQSACWSA-N	0	0	265.309	1.723	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1[C@H](O)CC(=O)[C@@]21C	ZINC000006037680	170170176	/nfs/dbraw/zinc/17/01/76/170170176.db2.gz	WFMZXKFPRCNRAW-ICJWCHSRSA-N	0	0	264.321	1.470	1	30		CDEFRN
O=C(NO)[C@@H]1COC(c2ccc(Br)cc2)=N1	ZINC000013474927	170554279	/nfs/dbraw/zinc/55/42/79/170554279.db2.gz	UWNPCBMUACWJFQ-QMMMGPOBSA-N	0	0	285.097	1.100	1	30		CDEFRN
COC(=O)C=C1N=C(N(C)N=Cc2ccccc2)NC1=O	ZINC000018211999	170748539	/nfs/dbraw/zinc/74/85/39/170748539.db2.gz	GBPRBSSPNZHULF-UMPOCWKLSA-N	0	0	286.291	1.335	1	30		CDEFRN
C=CCN1C[C@@H](c2nc(-c3cnn(C)c3)c(C)[nH]2)CC1=O	ZINC000020601718	171266821	/nfs/dbraw/zinc/26/68/21/171266821.db2.gz	RBXJZJKQNLVRAT-NSHDSACASA-N	0	0	285.351	1.621	1	30		CDEFRN
CCCNC(=O)[C@H](CC)NC(=O)c1ccc(C#N)cc1	ZINC000036389111	172629401	/nfs/dbraw/zinc/62/94/01/172629401.db2.gz	CYIBTEYFZHWLNA-ZDUSSCGKSA-N	0	0	273.336	1.593	3	30		CDEFRN
N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	ZINC000040423243	174258305	/nfs/dbraw/zinc/25/83/05/174258305.db2.gz	WVOUFENWNXMARZ-UHFFFAOYSA-N	0	0	299.236	1.923	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(C=CC(=O)O1)[C@@]2(C)O	ZINC000072106694	176316624	/nfs/dbraw/zinc/31/66/24/176316624.db2.gz	CGZLTZGSGDYFIY-JISBIHODSA-N	0	0	278.304	1.117	1	30		CDEFRN
C(#Cc1cccnc1)CCN1CCN(c2ncccn2)CC1	ZINC000052604070	518368846	/nfs/dbraw/zinc/36/88/46/518368846.db2.gz	RMIQBLNIGZBTHS-UHFFFAOYSA-N	0	0	293.374	1.435	1	30		CDEFRN
NC(=S)N/N=C/c1nc2ccccc2c2ncccc12	ZINC000049113407	527110270	/nfs/dbraw/zinc/11/02/70/527110270.db2.gz	GKYBIJPQKYVPPY-CAOOACKPSA-N	0	0	281.344	1.950	1	30		CDEFRN
C=CCNC(=O)[C@@H]1CC(c2cnn(CC)c2C)=NO1	ZINC000006804885	170245218	/nfs/dbraw/zinc/24/52/18/170245218.db2.gz	GVZCFODRNDXIQY-LBPRGKRZSA-N	0	0	262.313	1.007	1	30		CDEFRN
O=c1ccc2cnc(Nc3ccccc3)nc2n1C[C@@H]1CO1	ZINC000013835439	170603305	/nfs/dbraw/zinc/60/33/05/170603305.db2.gz	WCVKOGFMMGNKBV-CYBMUJFWSA-N	0	0	294.314	1.934	1	30		CDEFRN
CC(=O)Nc1cc(-c2ccccc2)oc1C(=O)N=C(N)N	ZINC000028822462	171576633	/nfs/dbraw/zinc/57/66/33/171576633.db2.gz	HYFCQUGITIVIQB-UHFFFAOYSA-N	0	0	286.291	1.319	1	30		CDEFRN
C=CC(C)(C)c1cc(O)c([C@@H](O)[C@@H](O)C(C)(C)O)cc1O	ZINC000071297105	176112259	/nfs/dbraw/zinc/11/22/59/176112259.db2.gz	SLKADURYZNKIRG-ZIAGYGMSSA-N	0	0	296.363	1.727	1	30		CDEFRN
O=C(CCCc1cc(C(=O)NO)no1)Nc1ccccc1	ZINC000064553485	526454894	/nfs/dbraw/zinc/45/48/94/526454894.db2.gz	IHMBJSABRCKDDJ-UHFFFAOYSA-N	0	0	289.291	1.755	1	30		CDEFRN
CCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O	ZINC000095589697	185013837	/nfs/dbraw/zinc/01/38/37/185013837.db2.gz	APIANRWBTKJTPG-UHFFFAOYSA-N	0	0	267.329	1.455	1	30		CDEFRN
N#Cc1ccc(CC(=O)c2cc3n(n2)CCCC3)nc1	ZINC000096911174	185129549	/nfs/dbraw/zinc/12/95/49/185129549.db2.gz	YCQQYUXBJLMANV-UHFFFAOYSA-N	0	0	266.304	1.911	1	30		CDEFRN
FC(F)(F)c1cc(C#CCn2ccnc2)ncn1	ZINC000585145327	358211777	/nfs/dbraw/zinc/21/17/77/358211777.db2.gz	NOIHBANHSWFVIO-UHFFFAOYSA-N	0	0	252.199	1.744	2	30		CDEFRN
CC(=NC#N)N[C@@H]1c2cc(C#N)ccc2C(=O)C(C)(C)[C@H]1O	ZINC000013832190	170601912	/nfs/dbraw/zinc/60/19/12/170601912.db2.gz	IDHFTAWKYOITOJ-HIFRSBDPSA-N	0	0	296.330	1.672	1	30		CDEFRN
N#Cc1cccc(CC(=O)Nc2sccc2C(N)=O)c1	ZINC000071316550	176122114	/nfs/dbraw/zinc/12/21/14/176122114.db2.gz	GMBDAYLHSGIEMI-UHFFFAOYSA-N	0	0	285.328	1.900	1	30		CDEFRN
C=CCN=C1NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C	ZINC000072109216	176316875	/nfs/dbraw/zinc/31/68/75/176316875.db2.gz	ZXBILXRDKWZLIW-XFFZJAGNSA-N	0	0	285.303	1.360	1	30		CDEFRN
CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)sc2C1	ZINC000096933613	185132974	/nfs/dbraw/zinc/13/29/74/185132974.db2.gz	FCDIHRKCLZVPIJ-UHFFFAOYSA-N	0	0	282.365	1.798	1	30		CDEFRN
C[C@@H](NNC(=S)N1CCCC1)c1cccnn1	ZINC000006480635	170204374	/nfs/dbraw/zinc/20/43/74/170204374.db2.gz	DJDXBVMBBMELRK-SECBINFHSA-N	0	0	251.359	1.424	1	30		CDEFRN
CCCCCCCCO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	ZINC000044387507	175170241	/nfs/dbraw/zinc/17/02/41/175170241.db2.gz	YZTAWEJTVSMTRO-SYQHCUMBSA-N	0	0	276.373	1.193	1	30		CDEFRN
CC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H]1O[C@]1(CO)CC[C@@H]2O	ZINC000072111187	176317891	/nfs/dbraw/zinc/31/78/91/176317891.db2.gz	WAYKLJZCQJLECB-DBWOOVFOSA-N	0	0	254.370	1.960	1	30		CDEFRN
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)[C@@H](O)CC1=O	ZINC000015057684	571729633	/nfs/dbraw/zinc/72/96/33/571729633.db2.gz	RARZBOWMYCHUMB-RUXCEOOXSA-N	0	0	264.321	1.614	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@@H]12	ZINC000005766688	571690403	/nfs/dbraw/zinc/69/04/03/571690403.db2.gz	QPXLDBMZJNDASA-PBLBJHRBSA-N	0	0	262.305	1.535	1	30	endogenous,in-man	CDEFRN
O=C1C=C(N2CCCC2)C(=O)c2c(CO)c3n(c21)CCC3	ZINC000013556180	170561925	/nfs/dbraw/zinc/56/19/25/170561925.db2.gz	PONQSYFACZOQKA-UHFFFAOYSA-N	0	0	286.331	1.285	1	30		CDEFRN
CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1	ZINC000029123819	171586613	/nfs/dbraw/zinc/58/66/13/171586613.db2.gz	NRQIPDCRWJKDSJ-UHFFFAOYSA-N	0	0	257.314	1.885	1	30		CDEFRN
CC/C=C\C[C@@H]1C(=O)C(C(=O)OC)=C[C@@H]1CC(=O)OC	ZINC000040860715	174425481	/nfs/dbraw/zinc/42/54/81/174425481.db2.gz	VHJDPWYXHODLTH-MXFLAHGMSA-N	0	0	280.320	1.820	1	30		CDEFRN
COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1	ZINC000045300422	175354805	/nfs/dbraw/zinc/35/48/05/175354805.db2.gz	XIQVXNJSPIMGQQ-UHFFFAOYSA-N	0	0	281.275	1.381	1	30	in-vitro	CDEFRN
CC(=O)C1=CC[C@H](c2ccccc2)N(S(C)(=O)=O)C1	ZINC000072137493	176322965	/nfs/dbraw/zinc/32/29/65/176322965.db2.gz	DBNSPAYKRCNJFB-CQSZACIVSA-N	0	0	279.361	1.908	3	30		CDEFRN
C=C(C(=O)OCCO)[C@@H](O)c1ccc2ccccc2c1	ZINC000072178875	176334604	/nfs/dbraw/zinc/33/46/04/176334604.db2.gz	YDIFTELBSOWOIU-OAHLLOKOSA-N	0	0	272.300	1.965	1	30		CDEFRN
N=C(NCCc1c[nH]c2ccccc12)c1cnccn1	ZINC000049112279	526800844	/nfs/dbraw/zinc/80/08/44/526800844.db2.gz	RFHBFLKHUXPMEI-UHFFFAOYSA-N	0	0	265.320	1.906	1	30		CDEFRN
Cc1cc(=O)[nH]c(SCCCCCC(=O)NO)n1	ZINC000028527251	581092567	/nfs/dbraw/zinc/09/25/67/581092567.db2.gz	JSBDOLNLHFTQBT-UHFFFAOYSA-N	0	0	271.342	1.236	1	30		CDEFRN
O=C(CCCCCCNC(=O)c1ccc[nH]1)NO	ZINC000013490041	581101996	/nfs/dbraw/zinc/10/19/96/581101996.db2.gz	ZOFCVTKBZCTOHM-UHFFFAOYSA-N	0	0	253.302	1.200	1	30		CDEFRN
CC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N	ZINC000014971204	827387225	/nfs/dbraw/zinc/38/72/25/827387225.db2.gz	MSRWDLHUZQLUCC-QMMMGPOBSA-N	0	0	251.252	1.193	1	30		CDEFRN
C#Cc1cccc(NC(=O)c2cn(CC(=O)OCC)nn2)c1	ZINC000095594216	185014500	/nfs/dbraw/zinc/01/45/00/185014500.db2.gz	DRLIJRZAQKQGGD-UHFFFAOYSA-N	0	0	298.302	1.075	1	30		CDEFRN
COc1ccc(CNC=C2C(=O)CNC2=O)cc1OC	ZINC000101766446	185758158	/nfs/dbraw/zinc/75/81/58/185758158.db2.gz	LIXZVRCNFSNMKO-VIZOYTHASA-N	0	0	276.292	1.217	1	30		CDEFRN
C=C1[C@@H]2CC(=O)[C@@H](C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H]1O	ZINC000095912246	290820436	/nfs/dbraw/zinc/82/04/36/290820436.db2.gz	MUROMQNYCWNWFJ-NNDJVZAJSA-N	0	0	264.321	1.326	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)C(N2CC2)=C(C2CCCCC2)C(=O)C1N1CC1	ZINC000169320078	188657845	/nfs/dbraw/zinc/65/78/45/188657845.db2.gz	MNLVPCJZXQXYHT-UHFFFAOYSA-N	0	0	286.375	1.878	1	30		CDEFRN
CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N1CCC[C@@H](O)C1	ZINC000169324510	188658505	/nfs/dbraw/zinc/65/85/05/188658505.db2.gz	OUGVSGBLLKXVBW-PVSLALABSA-N	0	0	293.327	1.174	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	ZINC000169329410	188658899	/nfs/dbraw/zinc/65/88/99/188658899.db2.gz	LLQCRTZROWMVOL-MCLGGCLGSA-N	0	0	262.305	1.390	1	30		CDEFRN
C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C(=O)C[C@H]2c2ccccc21	ZINC000004719417	170004733	/nfs/dbraw/zinc/00/47/33/170004733.db2.gz	JWJDDPODSRGNFT-MXAVVETBSA-N	0	0	281.311	1.627	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)[C@](C)(O)CC[C@@H]3O	ZINC000004900022	170038113	/nfs/dbraw/zinc/03/81/13/170038113.db2.gz	PHYFACKULSRHQU-OYFKMHTJSA-N	0	0	266.337	1.406	1	30		CDEFRN
CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1C#N	ZINC000095565846	185010246	/nfs/dbraw/zinc/01/02/46/185010246.db2.gz	KPYQTDDDXREZJU-ZDUSSCGKSA-N	0	0	271.320	1.185	1	30		CDEFRN
O=C(CCC1=CCN(Cc2ccc(Cl)cc2)C1=O)NO	ZINC000095575044	185011319	/nfs/dbraw/zinc/01/13/19/185011319.db2.gz	PDAXHSRKKCOFPG-UHFFFAOYSA-N	0	0	294.738	1.894	1	30		CDEFRN
CC(C)(C)c1ccc(C#CCN2CCCC2=O)nn1	ZINC000585145353	357583026	/nfs/dbraw/zinc/58/30/26/357583026.db2.gz	OXKQQMFWFWHCFB-UHFFFAOYSA-N	0	0	257.337	1.748	2	30		CDEFRN
Cc1ccc([C@]2(CO)CO2)c(OC(=O)C(C)C)c1	ZINC000238743655	189901004	/nfs/dbraw/zinc/90/10/04/189901004.db2.gz	KMAYBLLHYMRCCG-AWEZNQCLSA-N	0	0	250.294	1.774	1	30		CDEFRN
Cc1c(C#N)c2nnn(C)c(=O)n2c1-c1ccccc1	ZINC000001862651	169761293	/nfs/dbraw/zinc/76/12/93/169761293.db2.gz	XWPAERWARDJSEV-UHFFFAOYSA-N	0	0	265.276	1.275	1	30		CDEFRN
C=CCNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1	ZINC000005830709	170144936	/nfs/dbraw/zinc/14/49/36/170144936.db2.gz	DUTMRHYPLVDOIJ-IZZDOVSWSA-N	0	0	254.271	1.172	1	30		CDEFRN
NC1=CS(=O)(=O)OC12C1CC3CC(C1)CC2C3	ZINC000005839099	170145539	/nfs/dbraw/zinc/14/55/39/170145539.db2.gz	GWRUYMIXZCPUIQ-UHFFFAOYSA-N	0	0	255.339	1.341	1	30		CDEFRN
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	ZINC000006441877	170201922	/nfs/dbraw/zinc/20/19/22/170201922.db2.gz	ZEZFRBHOAWDOET-GZMAELKISA-N	0	0	266.337	1.813	1	30		CDEFRN
NC(N)=NC(=O)c1ccc(-c2c(F)cccc2F)o1	ZINC000013642712	170571831	/nfs/dbraw/zinc/57/18/31/170571831.db2.gz	AUONWCANWHHEEK-UHFFFAOYSA-N	0	0	265.219	1.638	1	30		CDEFRN
C[C@@](O)(C(=O)Nc1ccccc1C#N)C(F)(F)F	ZINC000013808650	170596446	/nfs/dbraw/zinc/59/64/46/170596446.db2.gz	KRMYJAYLHTVWNH-SNVBAGLBSA-N	0	0	258.199	1.810	1	30		CDEFRN
C=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC	ZINC000019552581	170826975	/nfs/dbraw/zinc/82/69/75/170826975.db2.gz	VSFJQBHIIYBOIH-UHFFFAOYSA-N	0	0	275.308	1.500	3	30		CDEFRN
CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@H](O)CCC2=O	ZINC000040879327	174427277	/nfs/dbraw/zinc/42/72/77/174427277.db2.gz	YSFPWLQJKYZZEG-ASEORRQLSA-N	0	0	298.379	1.445	1	30		CDEFRN
N#CCSc1nc2ccccc2c2nc(CCO)nn21	ZINC000071335076	176127184	/nfs/dbraw/zinc/12/71/84/176127184.db2.gz	WDSADTJSZIPOLJ-UHFFFAOYSA-N	0	0	285.332	1.428	1	30		CDEFRN
CC(=O)C1=CC[C@@H](c2ccccc2)N(S(C)(=O)=O)C1	ZINC000072137494	176322893	/nfs/dbraw/zinc/32/28/93/176322893.db2.gz	DBNSPAYKRCNJFB-AWEZNQCLSA-N	0	0	279.361	1.908	3	30		CDEFRN
C=C[C@H]1C[C@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	ZINC000095618162	571797575	/nfs/dbraw/zinc/79/75/75/571797575.db2.gz	MATQAMIEUDKYBO-PSOPSSQASA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
CCCCNC(=S)N/N=C1\C(=O)Nc2ccc(C)cc21	ZINC000006298979	170189509	/nfs/dbraw/zinc/18/95/09/170189509.db2.gz	WDDDPGYJWYITHI-UHFFFAOYSA-N	0	0	290.392	1.915	1	30		CDEFRN
C=C(C)[C@H](O)Cc1c(O)cc(O)c(C(C)=O)c1OC	ZINC000014819107	170646783	/nfs/dbraw/zinc/64/67/83/170646783.db2.gz	SWKMOSGQUUWFRB-SNVBAGLBSA-N	0	0	266.293	1.789	1	30		CDEFRN
C=C1C(=O)C[C@H]2C(=O)[C@](C)(O)CCC=C(C)C(=O)C[C@@H]12	ZINC000031901371	171657094	/nfs/dbraw/zinc/65/70/94/171657094.db2.gz	NGDGGQBNWUIJEF-WUJOJLJJSA-N	0	0	276.332	1.767	1	30		CDEFRN
COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1	ZINC000040423104	174258255	/nfs/dbraw/zinc/25/82/55/174258255.db2.gz	UVQNCTDTAXLPKN-UHFFFAOYSA-N	0	0	284.319	1.252	1	30		CDEFRN
CC(C)=CCCC1=C2C(=O)[C@@H]3O[C@]3(CO)C[C@@H]2OC1=O	ZINC000033833242	560088099	/nfs/dbraw/zinc/08/80/99/560088099.db2.gz	KOAZVDFZCVBRBA-XEGUGMAKSA-N	0	0	278.304	1.058	1	30	biogenic,in-vitro	CDEFRN
C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@H]2C	ZINC000013326737	560105465	/nfs/dbraw/zinc/10/54/65/560105465.db2.gz	ZAPNUFCAIXITRW-DWHUVFLISA-N	0	0	264.321	1.326	1	30	biogenic,in-man	CDEFRN
CC(C)C1=CC2=C(C(=O)C[C@H]2C)[C@@](C)(O)C[C@@H]1O	ZINC000015059726	560228206	/nfs/dbraw/zinc/22/82/06/560228206.db2.gz	WLVFIKBXIVYVEO-DVJZZOLTSA-N	0	0	250.338	1.990	1	30	biogenic,in-vitro	CDEFRN
C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1	ZINC000014859962	571726351	/nfs/dbraw/zinc/72/63/51/571726351.db2.gz	DIVJRNQAZRYCIO-SFDCQRBFSA-N	0	0	272.385	1.367	1	30	endogenous,in-man	CDEFRN
C=C1[C@H](O)C[C@@H]2[C@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1[C@@H](O)C[C@@H]2C	ZINC000100776951	571822966	/nfs/dbraw/zinc/82/29/66/571822966.db2.gz	IBIJTDJAWRYXRF-HMJJGOFASA-N	0	0	266.337	1.118	1	30	endogenous,in-man	CDEFRN
COc1ccc(OC)c2c1C(=O)C=C(S(C)(=O)=O)C2=O	ZINC000095589328	185013636	/nfs/dbraw/zinc/01/36/36/185013636.db2.gz	MLQPGNNABCHRPV-UHFFFAOYSA-N	0	0	296.300	1.011	1	30		CDEFRN
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN([C@H]4O[C@H]42)[C@H]3C1)OCO5	ZINC000084740469	178924058	/nfs/dbraw/zinc/92/40/58/178924058.db2.gz	NBBPSVPAQVFPHA-LTDQNJCQSA-N	0	0	299.326	1.551	1	30		CDEFRN
C[C@]12COS(=O)(=O)CC1=C(c1cccc(F)c1)C(=O)O2	ZINC000169343912	188659975	/nfs/dbraw/zinc/65/99/75/188659975.db2.gz	BRMQGVQRIBSHFD-ZDUSSCGKSA-N	0	0	298.291	1.255	1	30		CDEFRN
C[C@]1(O)C(=O)C2=C3CCCN3CCc3cc4c(c1c32)OCO4	ZINC000006067431	170173731	/nfs/dbraw/zinc/17/37/31/170173731.db2.gz	JIRBNIFNFVADKU-QGZVFWFLSA-N	0	0	299.326	1.569	1	30		CDEFRN
CC(=O)C(=NNc1ccccc1C)N1CCOCC1	ZINC000015974501	170684287	/nfs/dbraw/zinc/68/42/87/170684287.db2.gz	LYJVIKGETNIJGO-PEZBUJJGSA-N	0	0	261.325	1.642	3	30		CDEFRN
CC/C(=C\C(CNC(C)=O)=N\O)[C@H](CC)[N+](=O)[O-]	ZINC000027209026	171510728	/nfs/dbraw/zinc/51/07/28/171510728.db2.gz	TXGHPUOXNPVOJR-XUKSPVKDSA-N	0	0	257.290	1.344	1	30		CDEFRN
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12	ZINC000028004556	171543389	/nfs/dbraw/zinc/54/33/89/171543389.db2.gz	ZVLOPMNVFLSSAA-GSNHZRAGSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
N#Cc1cccc(-n2nnc(-c3cscn3)n2)c1	ZINC000028371024	171557140	/nfs/dbraw/zinc/55/71/40/171557140.db2.gz	GEZRYKSGXUXPIZ-UHFFFAOYSA-N	0	0	254.278	1.657	1	30		CDEFRN
C/N=c1\scc(C)n1/N=C\c1ccc2c(c1)OCO2	ZINC000033410551	171790702	/nfs/dbraw/zinc/79/07/02/171790702.db2.gz	YOZPQVTVHKUPCG-NRUJYXQQSA-N	0	0	275.333	1.999	1	30		CDEFRN
CC(C)C[C@@H](C(=O)NO)C(=O)NCc1ccccc1	ZINC000035276480	172096572	/nfs/dbraw/zinc/09/65/72/172096572.db2.gz	BOQZRPQZGWWCDJ-GFCCVEGCSA-N	0	0	264.325	1.471	1	30	in-vivo	CDEFRN
N#Cc1cc2c(N)n(-c3ccccc3)nc2nc1N	ZINC000042920049	174916935	/nfs/dbraw/zinc/91/69/35/174916935.db2.gz	HEXGNVUHMXBJMK-UHFFFAOYSA-N	0	0	250.265	1.457	1	30		CDEFRN
CCCCCCCCn1c(N)c(N)c(=O)[nH]c1=O	ZINC000043706672	175099658	/nfs/dbraw/zinc/09/96/58/175099658.db2.gz	MYIMLFDRKPUAQT-UHFFFAOYSA-N	0	0	254.334	1.062	1	30		CDEFRN
C=C(C)[C@H]1CC[C@@](C)(O)[C@H]2C[C@H](O)[C@](C)(O)[C@H]2C1	ZINC000085549867	290818264	/nfs/dbraw/zinc/81/82/64/290818264.db2.gz	PSHNMGVOBQLADD-GXYBRJDSSA-N	0	0	254.370	1.862	1	30	biogenic,in-vitro	CDEFRN
CCOC(=O)/C(=N/S(=O)(=O)c1ccc(C)cc1)N(C)C	ZINC000103184894	185813802	/nfs/dbraw/zinc/81/38/02/185813802.db2.gz	KRYOHFKNEHWDIO-OWBHPGMISA-N	0	0	298.364	1.207	1	30		CDEFRN
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnnc1	ZINC000103251570	185820450	/nfs/dbraw/zinc/82/04/50/185820450.db2.gz	LEMVZYKUQHTIBM-JHJVBQTASA-N	0	0	255.277	1.479	1	30		CDEFRN
CC#CC#C/C=C1\C=C[C@@]2(OC=C[C@@H]2OC(C)=O)O1	ZINC000005574969	170115400	/nfs/dbraw/zinc/11/54/00/170115400.db2.gz	XQVRVLVORPSYNU-GEJCVMBQSA-N	0	0	256.257	1.655	1	30	endogenous,in-man	CDEFRN
COc1ccc(N2C(=O)[C@H]3CC4=CC(=O)C[C@H]4[C@H]32)cc1	ZINC000006484374	170205110	/nfs/dbraw/zinc/20/51/10/170205110.db2.gz	RHAFEQMMAZZUSG-QLFBSQMISA-N	0	0	269.300	1.946	1	30		CDEFRN
COCCN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C	ZINC000008682080	170345219	/nfs/dbraw/zinc/34/52/19/170345219.db2.gz	JUJLRAIJNZPEHA-ZDUSSCGKSA-N	0	0	278.308	1.855	3	30		CDEFRN
Cc1nc(C#Cc2cccnc2OS(C)(=O)=O)cs1	ZINC000013680982	170577088	/nfs/dbraw/zinc/57/70/88/170577088.db2.gz	RVBDTECNRILWEN-UHFFFAOYSA-N	0	0	294.357	1.585	1	30		CDEFRN
COc1ccc2c(c1OC)CC/C2=N\NC(N)=S	ZINC000040402111	174253137	/nfs/dbraw/zinc/25/31/37/174253137.db2.gz	LOHBEPYOFTVNEF-NTEUORMPSA-N	0	0	265.338	1.187	1	30		CDEFRN
CCc1ccc(C2=NN(CCC#N)C(=O)CO2)cc1	ZINC000040829050	174411447	/nfs/dbraw/zinc/41/14/47/174411447.db2.gz	YMSTTYVUTYTNQW-UHFFFAOYSA-N	0	0	257.293	1.683	1	30		CDEFRN
CNc1nc(N=NCc2ccc(C=O)cc2)nc(N(C)C)n1	ZINC000040915402	174433382	/nfs/dbraw/zinc/43/33/82/174433382.db2.gz	OZYPOFUTDJQLGG-LZYBPNLTSA-N	0	0	299.338	1.238	1	30		CDEFRN
Cc1oc(-c2cc(C)cc(C)c2)nc1C(=O)N=C(N)N	ZINC000040950758	174438200	/nfs/dbraw/zinc/43/82/00/174438200.db2.gz	BKMQGLVZHPNNMB-UHFFFAOYSA-N	0	0	272.308	1.680	1	30		CDEFRN
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	ZINC000014497976	560222002	/nfs/dbraw/zinc/22/20/02/560222002.db2.gz	LUHMMHZLDLBAKX-HTQYSMPGSA-N	0	0	262.305	1.390	1	30	in-vitro	CDEFRN
COc1ccc(-n2cc(C3(O)C=CC(=O)C=C3)nn2)cc1	ZINC000082156917	177924674	/nfs/dbraw/zinc/92/46/74/177924674.db2.gz	CSOOQBOMPCHVGD-UHFFFAOYSA-N	0	0	283.287	1.159	1	30		CDEFRN
O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1	ZINC000095572167	185010404	/nfs/dbraw/zinc/01/04/04/185010404.db2.gz	RVPIPYSTJHZFRC-CQSZACIVSA-N	0	0	299.330	1.062	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]3[C@]4(C)C[C@@H](O4)[C@]3(O)C(C)=CC[C@@H]12	ZINC000038294796	290819170	/nfs/dbraw/zinc/81/91/70/290819170.db2.gz	LDGHSQJVMCMJNB-OFVCQEMXSA-N	0	0	262.305	1.343	1	30	biogenic,in-vitro	CDEFRN
CC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1	ZINC000005505421	170105337	/nfs/dbraw/zinc/10/53/37/170105337.db2.gz	ZARMHKNYUCZRSD-VGOFMYFVSA-N	0	0	250.327	1.202	3	30		CDEFRN
N#CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000005767697	170138848	/nfs/dbraw/zinc/13/88/48/170138848.db2.gz	HFVVAPGCEBYDEK-UHFFFAOYSA-N	0	0	281.227	1.868	1	30		CDEFRN
COC(=O)N=C1NCC[C@H](c2ccc(OC)cc2)N1	ZINC000027756997	171531904	/nfs/dbraw/zinc/53/19/04/171531904.db2.gz	GWOVHFXBUUVNQP-LLVKDONJSA-N	0	0	263.297	1.442	1	30		CDEFRN
CO[C@H]1CC(=O)C[C@@H]2Oc3ccccc3C(=O)[C@]12C#N	ZINC000028094721	171547355	/nfs/dbraw/zinc/54/73/55/171547355.db2.gz	WDFQLDOBLBWHRD-KCQAQPDRSA-N	0	0	271.272	1.518	1	30		CDEFRN
CC(C)(O)[C@H]1C[C@@]2(O)CC3=C(C[C@@H]2O1)C(=O)CC(C)(C)O3	ZINC000040881222	174427833	/nfs/dbraw/zinc/42/78/33/174427833.db2.gz	SZJDSGYDVCCKMU-ZENOOKHLSA-N	0	0	296.363	1.462	1	30		CDEFRN
Cc1oc(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N	ZINC000040949607	174437950	/nfs/dbraw/zinc/43/79/50/174437950.db2.gz	DAMQWAXXULMMLH-UHFFFAOYSA-N	0	0	278.699	1.717	1	30		CDEFRN
CC(C)OC(=O)[C@H](C)N=CC=CN[C@@H](C)C(=O)OC(C)C	ZINC000045349239	175361853	/nfs/dbraw/zinc/36/18/53/175361853.db2.gz	AMAONMGNNPUCPS-NVHZGOGASA-N	0	0	298.383	1.841	1	30		CDEFRN
COc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1	ZINC000072122821	176320120	/nfs/dbraw/zinc/32/01/20/176320120.db2.gz	ZNPGUOAVCPGMFY-UHFFFAOYSA-N	0	0	287.340	1.742	1	30		CDEFRN
COc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1	ZINC000072124924	176320546	/nfs/dbraw/zinc/32/05/46/176320546.db2.gz	XGMHQWMQPHELII-UHFFFAOYSA-N	0	0	287.340	1.742	1	30		CDEFRN
O=C1C=C2C[C@]3(O)CCc4c(O)c(O)ccc4C3=C2CC1=O	ZINC000064664352	526960552	/nfs/dbraw/zinc/96/05/52/526960552.db2.gz	VEWALYSGQNANFX-QGZVFWFLSA-N	0	0	298.294	1.883	1	30		CDEFRN
C=C(CO)[C@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@H]2C	ZINC000034547129	560087123	/nfs/dbraw/zinc/08/71/23/560087123.db2.gz	FAZOKTVSMLHHMC-TYNCELHUSA-N	0	0	250.338	1.849	1	30	biogenic,in-vitro	CDEFRN
C/C=C/C(=O)OCC1=C[C@H](O)[C@@H](C(C)C)CC1=O	ZINC000096911441	185129584	/nfs/dbraw/zinc/12/95/84/185129584.db2.gz	ZCKJMSMJWXITFC-FVKZJRLBSA-N	0	0	252.310	1.638	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)[C@H](O)C[C@@H]12	ZINC000101572606	185747100	/nfs/dbraw/zinc/74/71/00/185747100.db2.gz	RZUCCKARTVHQBW-ZFDNOKKTSA-N	0	0	264.321	1.733	1	30		CDEFRN
O=C(O[C@]12C=CC(=O)C[C@H]1OCC2)c1ccccc1	ZINC000040392488	174252218	/nfs/dbraw/zinc/25/22/18/174252218.db2.gz	AWTQPQNEEIQTNJ-HIFRSBDPSA-N	0	0	258.273	1.900	1	30		CDEFRN
O=C(/C=C/c1ccccc1)C(=O)NC[C@@H]1CCCO1	ZINC000072170665	176332809	/nfs/dbraw/zinc/33/28/09/176332809.db2.gz	COLUCMPRNOOCFZ-XEHSLEBBSA-N	0	0	259.305	1.564	1	30		CDEFRN
COc1cc([C@@H]2C[C@H]3C(=O)C=C[C@@]34O[C@@]24CO)ccc1O	ZINC000085508694	560074176	/nfs/dbraw/zinc/07/41/76/560074176.db2.gz	YSPZYCRBENTIPL-QMMBQJITSA-N	0	0	288.299	1.143	1	30	biogenic,in-vitro	CDEFRN
C=CCNc1nc(N)c(C(=O)c2cccnc2)s1	ZINC000095920619	185031726	/nfs/dbraw/zinc/03/17/26/185031726.db2.gz	QNNXJIYSLIKTDV-UHFFFAOYSA-N	0	0	260.322	1.949	1	30	in-vitro	CDEFRN
N#Cc1c(C(=O)Cc2ccc(C#N)cn2)nn2c1CCCC2	ZINC000096911179	185129319	/nfs/dbraw/zinc/12/93/19/185129319.db2.gz	ICFDNQVKSYPQHI-UHFFFAOYSA-N	0	0	291.314	1.783	1	30		CDEFRN
CNc1nc(NC2(C#N)CCCCC2)nc(-n2cccn2)n1	ZINC000096924111	185131619	/nfs/dbraw/zinc/13/16/19/185131619.db2.gz	AEKJLTZHFXMSBO-UHFFFAOYSA-N	0	0	298.354	1.737	1	30		CDEFRN
COC(=O)C[C@@]1(O)C=C(OC)C(=O)c2ccccc21	ZINC000005641440	170123515	/nfs/dbraw/zinc/12/35/15/170123515.db2.gz	QHYSWWKPAJDXFR-AWEZNQCLSA-N	0	0	262.261	1.164	1	30		CDEFRN
O=C(CC(=O)NCc1ccc(C(F)(F)F)cc1)NO	ZINC000035275497	172095854	/nfs/dbraw/zinc/09/58/54/172095854.db2.gz	LGYFPSQFHSAHBQ-UHFFFAOYSA-N	0	0	276.214	1.217	1	30		CDEFRN
CCCCCCC[C@@H](O)[C@H](O)[C@@H]1CC(OC)=CC(=O)O1	ZINC000038143845	174134534	/nfs/dbraw/zinc/13/45/34/174134534.db2.gz	QREPBSQFWZLFSS-IPYPFGDCSA-N	0	0	286.368	1.915	1	30		CDEFRN
[O-][n+]1onc2ccc(/C=N/N=C/c3ccc(O)cc3)cc21	ZINC000040379226	174249925	/nfs/dbraw/zinc/24/99/25/174249925.db2.gz	CNKBGCFHUOSASW-BVXMOGEKSA-N	0	0	282.259	1.620	1	30		CDEFRN
O=C(NO)c1cc2ccn(Cc3ccccn3)c2cn1	ZINC000045302414	175355184	/nfs/dbraw/zinc/35/51/84/175355184.db2.gz	VZNXDZCBJCDCAS-UHFFFAOYSA-N	0	0	268.276	1.599	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C[C@@H](O)C(=O)[C@@]21C	ZINC000028964074	517318545	/nfs/dbraw/zinc/31/85/45/517318545.db2.gz	XCOWSXJLBZJEMH-FBRYINLUSA-N	0	0	264.321	1.470	1	30	biogenic	CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](O)[C@@H]12	ZINC000013585407	560219888	/nfs/dbraw/zinc/21/98/88/560219888.db2.gz	NKXCPQWCIOWQOE-NQHOMTGGSA-N	0	0	264.321	1.182	1	30	biogenic,in-vitro	CDEFRN
C[N+](C)(C)CC(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000027874556	717115124	/nfs/dbraw/zinc/11/51/24/717115124.db2.gz	ZZNXGPIEHTUVPR-UHFFFAOYSA-O	0	0	257.335	1.038	1	30		CDEFRN
N#Cc1ccccc1C(=O)OCc1csc(N)n1	ZINC000082157435	177924826	/nfs/dbraw/zinc/92/48/26/177924826.db2.gz	DZAPVDNNWPQNLI-UHFFFAOYSA-N	0	0	259.290	1.954	1	30		CDEFRN
C#Cc1ccc(NC(=O)c2cn(CC(=O)OCC)nn2)cc1	ZINC000095596128	185015285	/nfs/dbraw/zinc/01/52/85/185015285.db2.gz	PCAMBPHJLPLZFQ-UHFFFAOYSA-N	0	0	298.302	1.075	1	30		CDEFRN
C[C@@H]1C/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1	ZINC000005763462	170138383	/nfs/dbraw/zinc/13/83/83/170138383.db2.gz	UCKXWYAPJJITRZ-DLRBJTRDSA-N	0	0	262.261	1.715	1	30		CDEFRN
N#Cc1ccc(Cn2ccnc2)c2occc(=O)c12	ZINC000013861987	170605114	/nfs/dbraw/zinc/60/51/14/170605114.db2.gz	IWRXOKSEHSFWNH-UHFFFAOYSA-N	0	0	251.245	1.909	1	30		CDEFRN
C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)N12	ZINC000027518371	171518689	/nfs/dbraw/zinc/51/86/89/171518689.db2.gz	IBHUWZMXRJUZQD-JWYUURKGSA-N	0	0	297.332	1.040	1	30		CDEFRN
C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)N12	ZINC000027520484	171518955	/nfs/dbraw/zinc/51/89/55/171518955.db2.gz	IBHUWZMXRJUZQD-VHRDEZTHSA-N	0	0	297.332	1.040	1	30		CDEFRN
CCOC(=O)c1ccc(NC(=O)N2C[C@H]2C#N)cc1	ZINC000027561296	171521935	/nfs/dbraw/zinc/52/19/35/171521935.db2.gz	LWTHTLOZGBUMNC-ZVDHGWRTSA-N	0	0	259.265	1.603	1	30		CDEFRN
Cn1c(NN)nc(-c2ccccc2Cl)c(C#N)c1=O	ZINC000072180299	176334483	/nfs/dbraw/zinc/33/44/83/176334483.db2.gz	WCLVTLHAAXFOQR-UHFFFAOYSA-N	0	0	275.699	1.258	1	30		CDEFRN
C/C(COc1ccccc1)=N\N=C1/NC(=O)CS1	ZINC000095578115	185010863	/nfs/dbraw/zinc/01/08/63/185010863.db2.gz	FOAQVLYLTYHFNO-NTEUORMPSA-N	0	0	263.322	1.660	1	30		CDEFRN
CC(C)=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(CO)=CC1=O	ZINC000095589016	185012784	/nfs/dbraw/zinc/01/27/84/185012784.db2.gz	RXDNOEVQPBWPMH-WHOFXGATSA-N	0	0	250.338	1.992	1	30		CDEFRN
C=CCNc1nc(N)c(C(=O)c2ccncc2)s1	ZINC000095920620	185031834	/nfs/dbraw/zinc/03/18/34/185031834.db2.gz	JYLDWTJXERPEGH-UHFFFAOYSA-N	0	0	260.322	1.949	1	30	in-vitro	CDEFRN
Cc1ccc(S(=O)(=O)OCCOCC[18F])cc1	ZINC000103072889	185806660	/nfs/dbraw/zinc/80/66/60/185806660.db2.gz	VQTKDNCYXCDOSB-DWSYCVKZSA-N	0	0	261.305	1.686	1	30		CDEFRN
C[C@@H](CO)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@]3(C)O[C@H]3[C@]12O	ZINC000095911311	290829781	/nfs/dbraw/zinc/82/97/81/290829781.db2.gz	XYSPKAIJKBSRBB-JPVAKHQASA-N	0	0	254.370	1.960	1	30	biogenic,in-vitro	CDEFRN
C[C@H]1C(=O)C2=C(C[C@@](C)(CO)C2)[C@](C)(O)C12CC2	ZINC000038869623	290831836	/nfs/dbraw/zinc/83/18/36/290831836.db2.gz	YGFFPRMOBZCYOE-HERUPUMHSA-N	0	0	250.338	1.825	1	30	biogenic,in-vitro	CDEFRN
CC(=O)NC1=C/C(=N\c2ccc(N(C)C)cc2)C=CC1=O	ZINC000105012759	186037633	/nfs/dbraw/zinc/03/76/33/186037633.db2.gz	LZFVZSSTYAVFGQ-AQTBWJFISA-N	0	0	283.331	1.984	1	30		CDEFRN
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C=O)nn2)O1	ZINC000169353704	188660929	/nfs/dbraw/zinc/66/09/29/188660929.db2.gz	VIUVACJPOBBGRF-KGLIPLIRSA-N	0	0	293.323	1.004	1	30		CDEFRN
N/N=C1/c2ccccc2[C@H]2/C(=N/N)c3ccccc3[C@@H]12	ZINC000005813208	170142447	/nfs/dbraw/zinc/14/24/47/170142447.db2.gz	RXYVGJAAYBZNML-SHRCBQCRSA-N	0	0	262.316	1.907	1	30		CDEFRN
C[C@@]1(O)C(=O)C2=C3CCCN3CCc3cc4c(c1c32)OCO4	ZINC000006032208	170170001	/nfs/dbraw/zinc/17/00/01/170170001.db2.gz	JIRBNIFNFVADKU-KRWDZBQOSA-N	0	0	299.326	1.569	1	30	biogenic,in-vitro	CDEFRN
CC1(C)CC(=O)C(=CNCCN2CCOCC2)C(=O)C1	ZINC000006530811	170210904	/nfs/dbraw/zinc/21/09/04/170210904.db2.gz	ZUWDGGRKDVPAQD-LFIBNONCSA-N	0	0	280.368	1.591	1	30		CDEFRN
COC(=O)N[C@H](c1ccccc1)[C@H](C#N)C(=O)OC	ZINC000007992483	170312763	/nfs/dbraw/zinc/31/27/63/170312763.db2.gz	JTJGABOYGFEXJN-WDEREUQCSA-N	0	0	262.265	1.396	1	30		CDEFRN
CCc1c(O)c2c(cc1OC)C(=O)C(OC)=CC2=O	ZINC000015204999	170659318	/nfs/dbraw/zinc/65/93/18/170659318.db2.gz	KRSHMRFACGPISX-UHFFFAOYSA-N	0	0	262.261	1.873	1	30		CDEFRN
CCOC(=O)N=C1N[C@H](c2cccc(F)c2)CN1C	ZINC000027713703	171529540	/nfs/dbraw/zinc/52/95/40/171529540.db2.gz	ZNWTWSULZXIUOM-NSHDSACASA-N	0	0	265.288	1.914	1	30		CDEFRN
Cn1cc[n+](COCCCc2ccccc2)c1/C=N/[O-]	ZINC000029220747	171589950	/nfs/dbraw/zinc/58/99/50/171589950.db2.gz	SYVBUHCFIUTJIU-UHFFFAOYSA-O	0	0	274.344	1.728	1	30		CDEFRN
Cn1c(N)c(/N=C/C=C/c2ccccc2)c(=O)n(C)c1=O	ZINC000038295425	174138850	/nfs/dbraw/zinc/13/88/50/174138850.db2.gz	JRBCXTRSZYCJQQ-PNTUOKEUSA-N	0	0	284.319	1.082	1	30		CDEFRN
C=CCN1CCOc2ccc(C)cc2S1(=O)=O	ZINC000061949628	175658239	/nfs/dbraw/zinc/65/82/39/175658239.db2.gz	NJNFDWWWVXYAEW-UHFFFAOYSA-N	0	0	253.323	1.564	3	30		CDEFRN
O=C(/C=C/c1ccccc1)C(=O)NCc1ccncc1	ZINC000072172093	176332874	/nfs/dbraw/zinc/33/28/74/176332874.db2.gz	QBXJGZLEUICWMT-VOTSOKGWSA-N	0	0	266.300	1.980	1	30		CDEFRN
C[C@@H](NC(=O)c1ccc(C#CC2CC2)cn1)C(C)(C)O	ZINC000096933594	185132952	/nfs/dbraw/zinc/13/29/52/185132952.db2.gz	XVZFYWJOPRQQCI-LLVKDONJSA-N	0	0	272.348	1.732	1	30		CDEFRN
CCCc1cc(CN2CCNC2=N[N+](=O)[O-])cnc1Cl	ZINC000103200060	185816034	/nfs/dbraw/zinc/81/60/34/185816034.db2.gz	WKVVEBPMLWPZEV-UHFFFAOYSA-N	0	0	297.746	1.640	1	30		CDEFRN
C=CCCCCC/C=C/[C@H](O)C#CC#C[C@@H](O)[C@H](C)O	ZINC000040828532	184550200	/nfs/dbraw/zinc/55/02/00/184550200.db2.gz	BEZRAMBFCSSHHE-MTQUPGJJSA-N	0	0	276.376	1.789	1	30		CDEFRN
CCOC(=O)[C@@]1(C)CCc2sc(N)c(C#N)c21	ZINC000005834663	170145438	/nfs/dbraw/zinc/14/54/38/170145438.db2.gz	ITJDYMOUDAANMI-LBPRGKRZSA-N	0	0	250.323	1.969	1	30		CDEFRN
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@H]([C@@H](C)CO)C[C@@H]12	ZINC000005838890	170145675	/nfs/dbraw/zinc/14/56/75/170145675.db2.gz	YRSSFUSUDSNDDL-HZZBMVKVSA-N	0	0	252.354	1.927	1	30		CDEFRN
CCOC(=O)C(=O)Nc1cccc(Cl)c1C#N	ZINC000027862765	171534940	/nfs/dbraw/zinc/53/49/40/171534940.db2.gz	XZXACSQVABYHCA-UHFFFAOYSA-N	0	0	252.657	1.713	1	30		CDEFRN
CNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	ZINC000029312399	171592988	/nfs/dbraw/zinc/59/29/88/171592988.db2.gz	UVCBSELEAUNBKV-HNNXBMFYSA-N	0	0	284.319	1.020	1	30		CDEFRN
NC(N)=NC(=O)Nc1cc(Cl)c(F)c(Cl)c1	ZINC000045301760	175355090	/nfs/dbraw/zinc/35/50/90/175355090.db2.gz	XAWFCVSWNVTBLS-UHFFFAOYSA-N	0	0	265.075	1.938	1	30		CDEFRN
C/C=C/C(=O)COC(=O)c1c(C)cc(O)cc1O	ZINC000013334476	560214466	/nfs/dbraw/zinc/21/44/66/560214466.db2.gz	KIMBFCFJDPSYCZ-ONEGZZNKSA-N	0	0	250.250	1.708	1	30	in-vitro	CDEFRN
COc1ccc2occ(C=Nc3nc[nH]n3)c(=O)c2c1	ZINC000096901619	185127009	/nfs/dbraw/zinc/12/70/09/185127009.db2.gz	NMNSXKFAOKYIND-RZNTYIFUSA-N	0	0	270.248	1.670	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]1(CCC(=O)O1)[C@@]2(C)O	ZINC000206166070	290674174	/nfs/dbraw/zinc/67/41/74/290674174.db2.gz	IRPFOXRBPHCCTG-DYDIJXKYSA-N	0	0	280.320	1.341	1	30	biogenic	CDEFRN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@@H](O)[C@H](O)[C@@]3(C)C[C@H]12	ZINC000095913982	290819164	/nfs/dbraw/zinc/81/91/64/290819164.db2.gz	ZFCRHGITKWEXDY-MNEKPCMISA-N	0	0	266.337	1.262	1	30	biogenic,in-vitro	CDEFRN
CCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1	ZINC000007991911	170312385	/nfs/dbraw/zinc/31/23/85/170312385.db2.gz	QDENTLMYBDGBCI-PMPSAXMXSA-N	0	0	294.347	1.998	1	30		CDEFRN
CC1=C2[C@@H](CC1=O)[C@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]21	ZINC000040881164	174427518	/nfs/dbraw/zinc/42/75/18/174427518.db2.gz	FUKGETHUQZLZRJ-YIUCUBBLSA-N	0	0	264.321	1.614	1	30		CDEFRN
Oc1csc(NN=Cc2cc(F)ccc2O)n1	ZINC000045370824	175364038	/nfs/dbraw/zinc/36/40/38/175364038.db2.gz	KJZFJLLCNRUWRW-UUILKARUSA-N	0	0	253.258	1.084	1	30		CDEFRN
CN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br	ZINC000061936388	523738815	/nfs/dbraw/zinc/73/88/15/523738815.db2.gz	QQJXKFWLKZAYNV-VXGBXAGGSA-N	0	0	282.137	1.879	3	30		CDEFRN
N#Cc1cnc(C(N)=O)c(NCc2ccccc2)n1	ZINC000095596595	185015033	/nfs/dbraw/zinc/01/50/33/185015033.db2.gz	ARYMQZWKUSIEEH-UHFFFAOYSA-N	0	0	253.265	1.059	1	30		CDEFRN
O=C(C[C@@H](O)c1ccc(Cl)c(Cl)c1)NO	ZINC000096931647	185131754	/nfs/dbraw/zinc/13/17/54/185131754.db2.gz	FLLNJABKBTYQGF-MRVPVSSYSA-N	0	0	250.081	1.922	1	30		CDEFRN
CC1=C2C3=C(C(=O)C[C@@H](C)C3)[C@@H](C)C[C@@]2(O)OC1=O	ZINC000070451212	290824363	/nfs/dbraw/zinc/82/43/63/290824363.db2.gz	GOVDXHQBFLNYLG-VJGMYXETSA-N	0	0	262.305	1.884	1	30	biogenic,in-vitro	CDEFRN
COC(=O)C1=C(C)C(=O)[C@@H]2[C@H]1CCCC[C@@H]2C(=O)OC	ZINC000005757488	170137467	/nfs/dbraw/zinc/13/74/67/170137467.db2.gz	PKCLVAQEGIHWKZ-JBLDHEPKSA-N	0	0	280.320	1.654	1	30		CDEFRN
C[C@@H]1S/C(=N/c2nnc(-c3ccccc3)o2)NC1=O	ZINC000006494557	170206350	/nfs/dbraw/zinc/20/63/50/170206350.db2.gz	OQZPIHYCHYGSJS-ZETCQYMHSA-N	0	0	274.305	1.976	1	30		CDEFRN
C#CCNC(=O)c1cnc2c(cnn2CCCCC)c1N	ZINC000026574595	171492624	/nfs/dbraw/zinc/49/26/24/171492624.db2.gz	VPCRBBMWHURIBC-UHFFFAOYSA-N	0	0	285.351	1.567	1	30		CDEFRN
Cc1ccc2c(n1)C(=O)C(NCCCCO)=CC2=O	ZINC000028642182	171568582	/nfs/dbraw/zinc/56/85/82/171568582.db2.gz	BBMNHUHAYQFCFN-UHFFFAOYSA-N	0	0	260.293	1.015	1	30		CDEFRN
Cn1c(C=C2C(=O)c3ccccc3C2=O)ncc1[N+](=O)[O-]	ZINC000028958633	171582107	/nfs/dbraw/zinc/58/21/07/171582107.db2.gz	BUWBDCKXKLWLFN-UHFFFAOYSA-N	0	0	283.243	1.791	1	30		CDEFRN
CC(C)C[C@@H](C(=O)NO)C(=O)NCc1ccc(F)cc1	ZINC000035276502	172096848	/nfs/dbraw/zinc/09/68/48/172096848.db2.gz	GMLIKAZJCGOHNA-GFCCVEGCSA-N	0	0	282.315	1.610	1	30		CDEFRN
O=C(CC(=O)N1CCC(Cc2ccccc2)CC1)NO	ZINC000035276563	172097010	/nfs/dbraw/zinc/09/70/10/172097010.db2.gz	RTZXDQXWRRIVET-UHFFFAOYSA-N	0	0	276.336	1.363	1	30		CDEFRN
O=C(CC1CCN(C(=O)c2ccccc2)CC1)NO	ZINC000071296429	176112070	/nfs/dbraw/zinc/11/20/70/176112070.db2.gz	YZJUXIDYEAYREY-UHFFFAOYSA-N	0	0	262.309	1.434	1	30		CDEFRN
C#CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	ZINC000072175571	176334016	/nfs/dbraw/zinc/33/40/16/176334016.db2.gz	GANCCPKIMOIKTQ-CQSZACIVSA-N	0	0	298.298	1.066	1	30		CDEFRN
C=C(C)[C@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@H]1O	ZINC000005853722	560203546	/nfs/dbraw/zinc/20/35/46/560203546.db2.gz	XLBAEJKIEVPOMT-ZIAGYGMSSA-N	0	0	256.257	1.656	1	30	biogenic,in-vitro	CDEFRN
C[C@@H](O)/C=C/C=C/C(=O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000013485487	560217500	/nfs/dbraw/zinc/21/75/00/560217500.db2.gz	VCHWCXNWUODMHE-PCVCKRRDSA-N	0	0	295.379	1.272	1	30	biogenic,in-vitro	CDEFRN
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)[C@H](O)CC1=O	ZINC000013321044	574413112	/nfs/dbraw/zinc/41/31/12/574413112.db2.gz	RARZBOWMYCHUMB-DLHYSWTQSA-N	0	0	264.321	1.614	1	30	endogenous,in-man	CDEFRN
C[N+](C)(C)[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]	ZINC000205377733	717159908	/nfs/dbraw/zinc/15/99/08/717159908.db2.gz	ONUNGEJMNLFMAU-ZDUSSCGKSA-O	0	0	263.317	1.575	1	30		CDEFRN
NC(=S)N/N=C1\CCc2ccc(Br)cc21	ZINC000096908468	185128314	/nfs/dbraw/zinc/12/83/14/185128314.db2.gz	FPVCPOKEYCQVSG-UKTHLTGXSA-N	0	0	284.182	1.933	1	30		CDEFRN
C=C1CC[C@@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	ZINC000013486863	290819747	/nfs/dbraw/zinc/81/97/47/290819747.db2.gz	WSGUEAHXLYQKIH-BTQDYEIMSA-N	0	0	264.321	1.676	1	30	biogenic,in-vitro	CDEFRN
CC1=C[C@@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(C)[C@@H](O)C1	ZINC000100257481	290825022	/nfs/dbraw/zinc/82/50/22/290825022.db2.gz	HSKDIWXLQLBLPQ-MXTYMHHPSA-N	0	0	266.337	1.011	1	30	endogenous,in-man	CDEFRN
N#C[C@H]1[C@@H](O)[C@@H](O)c2ccccc2N1C(=O)c1ccccc1	ZINC000012726454	134685179	/nfs/dbraw/zinc/68/51/79/134685179.db2.gz	MLECIHPSKWCZFV-HRCADAONSA-N	0	0	294.310	1.633	3	30		CDEFRN
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C(=O)C[C@H]2c2ccccc21	ZINC000004719416	170004947	/nfs/dbraw/zinc/00/49/47/170004947.db2.gz	JWJDDPODSRGNFT-MHEUCROKSA-N	0	0	281.311	1.627	1	30		CDEFRN
N/N=C1/c2ccccc2[C@@H]2/C(=N/N)c3ccccc3[C@H]12	ZINC000005813207	170142358	/nfs/dbraw/zinc/14/23/58/170142358.db2.gz	RXYVGJAAYBZNML-GSKTZKTLSA-N	0	0	262.316	1.907	1	30		CDEFRN
CNC(=O)N[C@H]1c2cc(C#N)ccc2CC(C)(C)[C@@H]1O	ZINC000026975043	171504642	/nfs/dbraw/zinc/50/46/42/171504642.db2.gz	NSNFPYFHLSAXQT-QWHCGFSZSA-N	0	0	273.336	1.472	1	30		CDEFRN
C=CCNC(=O)C(C)(C)N(CC=C)C(=O)c1cccnc1	ZINC000028953369	171581627	/nfs/dbraw/zinc/58/16/27/171581627.db2.gz	NNUGSXQHVQXYDL-UHFFFAOYSA-N	0	0	287.363	1.791	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@H](O)C[C@H]12	ZINC000031861923	171651003	/nfs/dbraw/zinc/65/10/03/171651003.db2.gz	RZUCCKARTVHQBW-GGLPOPBBSA-N	0	0	264.321	1.733	1	30		CDEFRN
COc1cc(O)c2c(c1)C1=CC(=O)C=C[C@]1(C)OC2=O	ZINC000045340007	175361352	/nfs/dbraw/zinc/36/13/52/175361352.db2.gz	GOCTUYNJNWGQBM-HNNXBMFYSA-N	0	0	272.256	1.852	1	30		CDEFRN
C=CC(C)(C)c1cc(O)c([C@@H](O)[C@H](O)C(C)(C)O)cc1O	ZINC000071297103	176112122	/nfs/dbraw/zinc/11/21/22/176112122.db2.gz	SLKADURYZNKIRG-KGLIPLIRSA-N	0	0	296.363	1.727	1	30		CDEFRN
COC(=O)C1=C(C)C(=O)[C@]2(O)c3ccccc3N(C)[C@@]12C	ZINC000066148406	522863530	/nfs/dbraw/zinc/86/35/30/522863530.db2.gz	HTYPXGHYSDBPHL-JKSUJKDBSA-N	0	0	287.315	1.155	1	30		CDEFRN
N#Cc1ncc(C(N)=O)nc1NC1CCCCCC1	ZINC000066098247	526788188	/nfs/dbraw/zinc/78/81/88/526788188.db2.gz	PSPGOSNTKCWQPU-UHFFFAOYSA-N	0	0	259.313	1.582	1	30		CDEFRN
C[C@H]1C(=O)C[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@H]12	ZINC000070454048	560048696	/nfs/dbraw/zinc/04/86/96/560048696.db2.gz	BWXIELKLUFUGQI-JWHAWATASA-N	0	0	290.315	1.008	1	30	biogenic,in-vitro	CDEFRN
C=CCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C	ZINC000013893855	571704528	/nfs/dbraw/zinc/70/45/28/571704528.db2.gz	WNVDKDQMWFSCPI-GVDBMIGSSA-N	0	0	276.376	1.789	1	30	endogenous,in-man	CDEFRN
N#Cc1cccc(CN2CC=C(CCC(=O)NO)C2=O)c1	ZINC000095576311	185011079	/nfs/dbraw/zinc/01/10/79/185011079.db2.gz	URLUYQGDEGQTIF-UHFFFAOYSA-N	0	0	285.303	1.112	1	30		CDEFRN
CO[C@@]12C[C@@H]3C=CC(=O)[C@H](C)[C@@]3(C)CC1=C(C)C(=O)N2	ZINC000085888756	290827590	/nfs/dbraw/zinc/82/75/90/290827590.db2.gz	WVEFQNOWFOGYOJ-QMMBQJITSA-N	0	0	275.348	1.967	1	30	biogenic,in-vitro	CDEFRN
CC1(C)C[C@@H](O)C2=C(O1)C(=O)c1ncccc1C2=O	ZINC000005741678	170135728	/nfs/dbraw/zinc/13/57/28/170135728.db2.gz	JTPFBOKGRLIYEO-MRVPVSSYSA-N	0	0	259.261	1.275	1	30		CDEFRN
CC[C@H](O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000026481261	171487470	/nfs/dbraw/zinc/48/74/70/171487470.db2.gz	VXVDETBQSTYQNE-VIFPVBQESA-N	0	0	276.288	1.780	1	30		CDEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H]2NC(=O)CO[C@@H]21	ZINC000027523803	171519282	/nfs/dbraw/zinc/51/92/82/171519282.db2.gz	YMPHJZVZIWYDJT-OLZOCXBDSA-N	0	0	258.277	1.285	1	30		CDEFRN
COC(=O)N=C1NCC[C@H](c2ccc(F)cc2)N1	ZINC000027751510	171531451	/nfs/dbraw/zinc/53/14/51/171531451.db2.gz	JUXQCMOOGXPQEP-SNVBAGLBSA-N	0	0	251.261	1.572	1	30		CDEFRN
COC(=O)C=CC(=O)CC(=O)COC(=O)c1ccccc1	ZINC000014448883	560221570	/nfs/dbraw/zinc/22/15/70/560221570.db2.gz	BNIGGIYWRUVJRF-GHYOLMRSSA-N	0	0	290.271	1.584	1	30	biogenic,in-vitro	CDEFRN
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C)[C@@H](O)[C@@H](O)C[C@H]2CO	ZINC000014509736	574413501	/nfs/dbraw/zinc/41/35/01/574413501.db2.gz	NPIIWZCGVADPIE-PMKSJIGOSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)O[C@]13C[C@H]1O[C@@]1(C)[C@H]23	ZINC000095910524	290819714	/nfs/dbraw/zinc/81/97/14/290819714.db2.gz	DQRKUDIDIYSHPH-RDCRAMSYSA-N	0	0	262.305	1.583	1	30	biogenic,in-vitro	CDEFRN
N#Cc1nc(Nc2ccccc2)c(N)c(N2CCOCC2)n1	ZINC000040394749	134858832	/nfs/dbraw/zinc/85/88/32/134858832.db2.gz	YJHCNGVGYSBWMS-UHFFFAOYSA-N	0	0	296.334	1.511	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@H](CC[C@@]3(C)O)C(=C)C(=O)C[C@@H]12	ZINC000005842412	170146162	/nfs/dbraw/zinc/14/61/62/170146162.db2.gz	XIHCVBVVFAUGQX-KHTVDDERSA-N	0	0	262.305	1.390	1	30		CDEFRN
COC(=O)[C@]1(C)C(OC)=CC(=O)[C@H]2[C@@H]3CCC[C@@H]3[C@@H]21	ZINC000006442222	170202230	/nfs/dbraw/zinc/20/22/30/170202230.db2.gz	SHZJQHXFQWSACD-JVSPIZQXSA-N	0	0	264.321	1.941	1	30		CDEFRN
CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	ZINC000008860651	170357708	/nfs/dbraw/zinc/35/77/08/170357708.db2.gz	HTXITPJNLDKYSV-INIZCTEOSA-N	0	0	288.299	1.985	3	30		CDEFRN
N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2C[C@H]3C=C[C@@]12O3	ZINC000036386580	172628563	/nfs/dbraw/zinc/62/85/63/172628563.db2.gz	ULKNHTUXGNRTJP-NYTXWWLZSA-N	0	0	266.300	1.635	3	30		CDEFRN
COC1=C(OC)C(=O)C(Cc2cccnc2)=C(C)C1=O	ZINC000038153628	174134627	/nfs/dbraw/zinc/13/46/27/174134627.db2.gz	AWQQDKNKCFOJAC-UHFFFAOYSA-N	0	0	273.288	1.597	1	30		CDEFRN
COC1=CC(=O)C([C@@H]2COc3cc(O)ccc3C2)=CC1=O	ZINC000001575086	560182489	/nfs/dbraw/zinc/18/24/89/560182489.db2.gz	PDAKXMIQFUHWQC-JTQLQIEISA-N	0	0	286.283	1.552	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13OCO[C@H]1CC(=O)[C@@]23C	ZINC000096888349	185123113	/nfs/dbraw/zinc/12/31/13/185123113.db2.gz	MKFAKRXABWCCBH-AEZQZKAESA-N	0	0	292.331	1.605	1	30		CDEFRN
O=C1N[C@@H]2CCCC[C@H]2N=C1CN=Nc1ccccc1	ZINC000103272713	185824002	/nfs/dbraw/zinc/82/40/02/185824002.db2.gz	XGJQSBZLILIUBS-VYBIZCNCSA-N	0	0	270.336	1.966	1	30		CDEFRN
CCOC(=O)C[C@H]1[C@@]2(C=CC13OCC(C)(C)CO3)CO2	ZINC000005822830	170143932	/nfs/dbraw/zinc/14/39/32/170143932.db2.gz	PHZFFRZLZZWSFO-SMDDNHRTSA-N	0	0	282.336	1.664	1	30		CDEFRN
COc1ccc(O)c(/C(C)=N/NC(=S)N(C)C)c1	ZINC000005842516	170146112	/nfs/dbraw/zinc/14/61/12/170146112.db2.gz	ATUBDQAUSKMLSV-MDWZMJQESA-N	0	0	267.354	1.561	1	30		CDEFRN
CC(C)C[C@H](C(=O)NO)C(=O)NCCc1ccccc1	ZINC000035269428	172092232	/nfs/dbraw/zinc/09/22/32/172092232.db2.gz	WODYKKMWHBZSIB-ZDUSSCGKSA-N	0	0	278.352	1.513	1	30	in-vivo	CDEFRN
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](O)CC=C(C)[C@@H]3[C@@H](O)[C@H]12	ZINC000038526321	174143908	/nfs/dbraw/zinc/14/39/08/174143908.db2.gz	BICYHGOZXYLJIO-JSXSYOHWSA-N	0	0	264.321	1.182	1	30	biogenic	CDEFRN
C#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCC)ncn12	ZINC000040395394	174252671	/nfs/dbraw/zinc/25/26/71/174252671.db2.gz	QOICRVBHAUSMFA-UHFFFAOYSA-N	0	0	295.298	1.344	1	30		CDEFRN
O=C(NO)c1cc2ccn(Cc3ncccc3CO)c2cn1	ZINC000045245799	175336500	/nfs/dbraw/zinc/33/65/00/175336500.db2.gz	WRWVAMAWCDJUIV-UHFFFAOYSA-N	0	0	298.302	1.091	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@H]1CC(=O)[C@H](C)[C@@H]21	ZINC000254169498	333185949	/nfs/dbraw/zinc/18/59/49/333185949.db2.gz	YGMIBVIKXJJQQJ-PSIGREHESA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
N#C[C@]12CC[C@H](O)C3=CO[C@H](Cc4ccc(O)cc41)[C@@H]32	ZINC000096917434	185129893	/nfs/dbraw/zinc/12/98/93/185129893.db2.gz	KRCBOZYHAALRCD-ZJIFWQFVSA-N	0	0	269.300	1.763	1	30		CDEFRN
O=C1NC(N/N=C/c2ccccc2)=N/C1=C\c1ccco1	ZINC000006010011	170168657	/nfs/dbraw/zinc/16/86/57/170168657.db2.gz	JBVSHLLXEPXXIV-XMHXKSDUSA-N	0	0	280.287	1.730	1	30		CDEFRN
O=C(NO)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1	ZINC000013474920	170554090	/nfs/dbraw/zinc/55/40/90/170554090.db2.gz	RGIHLNUBYSKVFT-MRVPVSSYSA-N	0	0	274.198	1.356	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](O)C[C@@H](C)O)=CC[C@@H]12	ZINC000015118881	170658238	/nfs/dbraw/zinc/65/82/38/170658238.db2.gz	TVKYSIIBPQZNFW-YCACICHKSA-N	0	0	266.337	1.572	1	30		CDEFRN
CO[C@@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O	ZINC000029135581	171588236	/nfs/dbraw/zinc/58/82/36/171588236.db2.gz	HCCKKIVPDGYCSX-HUUCEWRRSA-N	0	0	288.299	1.504	1	30		CDEFRN
C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O	ZINC000032296540	171723938	/nfs/dbraw/zinc/72/39/38/171723938.db2.gz	ZFIYHRXIURBIFJ-WXDRJKLISA-N	0	0	262.305	1.390	1	30	biogenic,in-vitro	CDEFRN
CCCCCCCCn1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O	ZINC000043676617	175088244	/nfs/dbraw/zinc/08/82/44/175088244.db2.gz	DJOYGYVCLSYZIJ-UHFFFAOYSA-N	0	0	280.328	1.479	1	30		CDEFRN
C=C(C(=O)OCCO)[C@H](O)c1ccc2ccccc2c1	ZINC000072178874	176334498	/nfs/dbraw/zinc/33/44/98/176334498.db2.gz	YDIFTELBSOWOIU-HNNXBMFYSA-N	0	0	272.300	1.965	1	30		CDEFRN
COC(=O)C#C[C@@H](O/C=C/C(=O)OC)C1CCCCC1	ZINC000049072540	522745988	/nfs/dbraw/zinc/74/59/88/522745988.db2.gz	XERRNKYKQXYGNO-OCHBPSSRSA-N	0	0	280.320	1.815	1	30		CDEFRN
C=C(CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1	ZINC000013377693	571699481	/nfs/dbraw/zinc/69/94/81/571699481.db2.gz	DIVJRNQAZRYCIO-UKTARXLSSA-N	0	0	272.385	1.367	1	30	endogenous,in-man	CDEFRN
CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccco1	ZINC000040401672	581095176	/nfs/dbraw/zinc/09/51/76/581095176.db2.gz	SCKKSARPUHVJHJ-QWRGUYRKSA-N	0	0	279.315	1.567	1	30		CDEFRN
COc1cc(CC[C@H](C(=O)[O-])[N+](C)(C)C)cc(OC)c1O	ZINC000013358115	717107665	/nfs/dbraw/zinc/10/76/65/717107665.db2.gz	CQAXHXITAVOZSM-LLVKDONJSA-O	0	0	298.359	1.501	1	30		CDEFRN
COc1nc(C)nc(/N=C(\C)c2cc(O)ccc2O)n1	ZINC000096932881	185131929	/nfs/dbraw/zinc/13/19/29/185131929.db2.gz	WYZDYBRQCXXZCK-VGOFMYFVSA-N	0	0	274.280	1.741	1	30		CDEFRN
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)[C@@H](O)[C@H](O)[C@@H]12	ZINC000169369334	188660970	/nfs/dbraw/zinc/66/09/70/188660970.db2.gz	NNLKMZXSOLUXBB-OSMRXVJVSA-N	0	0	264.321	1.492	1	30		CDEFRN
Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)n2nccc2n1	ZINC000169347798	188660129	/nfs/dbraw/zinc/66/01/29/188660129.db2.gz	XCERKGRQEGSOMJ-NTUHNPAUSA-N	0	0	286.251	1.985	1	30		CDEFRN
O=C1CCCN1CC#Cc1cc(C(F)(F)F)ncn1	ZINC000585145348	357583074	/nfs/dbraw/zinc/58/30/74/357583074.db2.gz	OTDJNXTVBCRCEL-UHFFFAOYSA-N	0	0	269.226	1.469	2	30		CDEFRN
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@@H]21	ZINC000028537289	296264027	/nfs/dbraw/zinc/26/40/27/296264027.db2.gz	NGPDZEACIWDCKX-JRNUYWEUSA-N	0	0	264.321	1.470	1	30		CDEFRN
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1	ZINC000005539014	170110219	/nfs/dbraw/zinc/11/02/19/170110219.db2.gz	NDVPZBSZQZALOE-IFUGULHKSA-N	0	0	296.319	1.150	1	30		CDEFRN
COC(=O)N[C@@H](c1ccccc1)[C@@H](C#N)C(=O)OC	ZINC000007992486	170312893	/nfs/dbraw/zinc/31/28/93/170312893.db2.gz	JTJGABOYGFEXJN-MNOVXSKESA-N	0	0	262.265	1.396	1	30		CDEFRN
C#CCNC(=O)C1=C[C@@H](C)[C@H](CCCO)[C@@H](OCC)O1	ZINC000012482355	170490583	/nfs/dbraw/zinc/49/05/83/170490583.db2.gz	LBVFVAMICIVAMZ-XUJVJEKNSA-N	0	0	281.352	1.037	3	30		CDEFRN
N#CNC(=N[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(N)nc1	ZINC000013600722	170567800	/nfs/dbraw/zinc/56/78/00/170567800.db2.gz	IGOWUPPVYHMIRR-HOSYDEDBSA-N	0	0	270.340	1.691	1	30		CDEFRN
O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1	ZINC000013638060	170571403	/nfs/dbraw/zinc/57/14/03/170571403.db2.gz	HDMQKADUFHATFZ-LZYBPNLTSA-N	0	0	281.271	1.873	1	30		CDEFRN
CCC(N=NC(=S)N1CCCC1)c1cccnn1	ZINC000026974925	171504390	/nfs/dbraw/zinc/50/43/90/171504390.db2.gz	TYXAXVVRHFQXPY-XNTDXEJSSA-N	0	0	263.370	1.972	1	30		CDEFRN
CNC(=O)C[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000026978681	171504844	/nfs/dbraw/zinc/50/48/44/171504844.db2.gz	QASUAZHMVZXVGM-BXUZGUMPSA-N	0	0	274.320	1.310	1	30		CDEFRN
C=CCNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	ZINC000045347589	175361291	/nfs/dbraw/zinc/36/12/91/175361291.db2.gz	NFOVKKXFAGGXOU-JRWPLQFESA-N	0	0	280.309	1.837	1	30		CDEFRN
CCCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@@H](O)C1=O	ZINC000049877680	520019696	/nfs/dbraw/zinc/01/96/96/520019696.db2.gz	AJVIZOMIDNOVIX-MGPQQGTHSA-N	0	0	287.400	1.052	1	30		CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2[C@@H](C)C(=O)C[C@@H]12	ZINC000100778061	571826476	/nfs/dbraw/zinc/82/64/76/571826476.db2.gz	ZAPNUFCAIXITRW-YQABPPAXSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
COC(=O)[C@]1(c2ccc(C#N)cc2F)CCc2cncn21	ZINC000103231321	185817983	/nfs/dbraw/zinc/81/79/83/185817983.db2.gz	CRLPEWCHUMEPPN-OAHLLOKOSA-N	0	0	285.278	1.757	1	30		CDEFRN
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@@H]21)[C@]3(C)CO	ZINC000034522879	290830163	/nfs/dbraw/zinc/83/01/63/290830163.db2.gz	VLGRNQGKSPLWPJ-ZENKMJSXSA-N	0	0	250.338	1.539	1	30	biogenic,in-vitro	CDEFRN
C[C@@H](CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/[O-]	ZINC000005734796	170135181	/nfs/dbraw/zinc/13/51/81/170135181.db2.gz	PQQFMAKVKNKKRI-NSHDSACASA-O	0	0	254.354	1.920	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@H]1CC[C@@](C)(O)[C@@H]12	ZINC000005842400	170146254	/nfs/dbraw/zinc/14/62/54/170146254.db2.gz	ZYFHDRQNUXIRID-YZDFOLFKSA-N	0	0	264.321	1.182	1	30		CDEFRN
CCOCn1c(Br)c(C#N)c2c1ncnc2N	ZINC000005844930	170146552	/nfs/dbraw/zinc/14/65/52/170146552.db2.gz	HXPRFXPRZSMJLX-UHFFFAOYSA-N	0	0	296.128	1.642	1	30		CDEFRN
C[C@@H](CC=O)Nc1nn2c(nc3ccccc3c2=O)s1	ZINC000006487069	170205509	/nfs/dbraw/zinc/20/55/09/170205509.db2.gz	GBRQTLLEKUOFPZ-QMMMGPOBSA-N	0	0	288.332	1.694	1	30		CDEFRN
C=CCOC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1	ZINC000008689918	170345849	/nfs/dbraw/zinc/34/58/49/170345849.db2.gz	RHGIEPVVQCJBOT-LLVKDONJSA-N	0	0	250.254	1.917	1	30		CDEFRN
Cc1[nH]c(-c2ccccc2Cl)nc1C(=O)N=C(N)N	ZINC000040404793	174254106	/nfs/dbraw/zinc/25/41/06/174254106.db2.gz	BENZMFILMBULPI-UHFFFAOYSA-N	0	0	277.715	1.452	1	30		CDEFRN
CC1(C)C[C@H](O)C2=C(O1)c1ccccc1C(=O)C2=O	ZINC000040576027	174341326	/nfs/dbraw/zinc/34/13/26/174341326.db2.gz	QIUKBJVEYYJXJX-JTQLQIEISA-N	0	0	258.273	1.723	1	30		CDEFRN
C/C(=N/[O-])C(=O)C(CN1CCCCC1)C[NH+]1CCCCC1	ZINC000012379009	275401296	/nfs/dbraw/zinc/40/12/96/275401296.db2.gz	DIOOSUUGLJQHEO-VKAVYKQESA-N	0	0	295.427	1.994	1	30		CDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](O)[C@@H]12	ZINC000100067281	276877105	/nfs/dbraw/zinc/87/71/05/276877105.db2.gz	FGJATCOCAOQTBA-FLEJZSRNSA-N	0	0	264.321	1.492	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC[C@](C)(O)[C@H]21	ZINC000015057761	571729580	/nfs/dbraw/zinc/72/95/80/571729580.db2.gz	LVABKRFKENTQBT-NJGDNLJASA-N	0	0	266.337	1.406	1	30	endogenous,in-man	CDEFRN
CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@]12O	ZINC000095562610	185009247	/nfs/dbraw/zinc/00/92/47/185009247.db2.gz	FJPRABNPMYDAOJ-QHSBEEBCSA-N	0	0	268.353	1.185	1	30		CDEFRN
COc1ccc(CNc2nc(C#N)cnc2C(N)=O)cc1	ZINC000095596388	185015021	/nfs/dbraw/zinc/01/50/21/185015021.db2.gz	RMQDYLOXFZKALR-UHFFFAOYSA-N	0	0	283.291	1.068	1	30		CDEFRN
O=C(CNC(=O)c1ccc(C#Cc2ccccc2)cc1)NO	ZINC000096910095	185128814	/nfs/dbraw/zinc/12/88/14/185128814.db2.gz	CMJSTQSIOWMVCT-UHFFFAOYSA-N	0	0	294.310	1.322	1	30		CDEFRN
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](c2ccccc2)C1	ZINC000103194839	185815628	/nfs/dbraw/zinc/81/56/28/185815628.db2.gz	MEGIFZGAFISGLQ-HPUUJOOBSA-N	0	0	272.264	1.104	1	30		CDEFRN
C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21	ZINC000015414617	374383787	/nfs/dbraw/zinc/38/37/87/374383787.db2.gz	NGPDZEACIWDCKX-HWFUVBANSA-N	0	0	264.321	1.470	1	30		CDEFRN
CN(CCC#N)C(=O)c1nn(C)c2c1COc1ccccc1-2	ZINC000006817515	170245990	/nfs/dbraw/zinc/24/59/90/170245990.db2.gz	BBQGBHZYAZSLAT-UHFFFAOYSA-N	0	0	296.330	1.965	1	30		CDEFRN
CC(=O)NCCNc1nc2c(C)cccc2cc1C#N	ZINC000035289179	172106259	/nfs/dbraw/zinc/10/62/59/172106259.db2.gz	QGTKYQBJYMAFBU-UHFFFAOYSA-N	0	0	268.320	1.963	1	30		CDEFRN
C#CC(=O)Nc1ccc2c(c1)C(=Cc1nc[nH]c1C)C(=O)N2	ZINC000072108868	176317060	/nfs/dbraw/zinc/31/70/60/176317060.db2.gz	FNJRSYMEJOVUCU-GHXNOFRVSA-N	0	0	292.298	1.783	1	30		CDEFRN
CCCCC[C@H](C#CC(=O)OC)O/C=C/C(=O)OC	ZINC000049069770	520296375	/nfs/dbraw/zinc/29/63/75/520296375.db2.gz	LPEWIYOOYMXULY-HCRIHEDKSA-N	0	0	268.309	1.815	1	30		CDEFRN
CC1=CC(=O)C([C@@]2(C)CC(=O)C(C)(C)[C@H]2O)=CC1=O	ZINC000085842613	571789492	/nfs/dbraw/zinc/78/94/92/571789492.db2.gz	KHRRUNIMAKHJPR-UKRRQHHQSA-N	0	0	262.305	1.377	1	30	endogenous,in-man	CDEFRN
C=C[C@@H]1C[C@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	ZINC000095618161	571797578	/nfs/dbraw/zinc/79/75/78/571797578.db2.gz	MATQAMIEUDKYBO-YVLXSGLVSA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
C=C[C@H]1C[C@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	ZINC000095618163	571797619	/nfs/dbraw/zinc/79/76/19/571797619.db2.gz	MATQAMIEUDKYBO-ZBINZKHDSA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
N#Cc1cnc(C#N)c(NCc2cccc([N+](=O)[O-])c2)n1	ZINC000095597683	185015136	/nfs/dbraw/zinc/01/51/36/185015136.db2.gz	MLIRSQLVCZZZFP-UHFFFAOYSA-N	0	0	280.247	1.740	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)C[C@@H](O)[C@@H]12	ZINC000043510955	290819790	/nfs/dbraw/zinc/81/97/90/290819790.db2.gz	DAIIXEWQEXVGNA-GGLPOPBBSA-N	0	0	264.321	1.733	1	30	biogenic	CDEFRN
C#Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1	ZINC000103230819	533343236	/nfs/dbraw/zinc/34/32/36/533343236.db2.gz	OFWSHLLNOKGGBN-UHFFFAOYSA-N	0	0	299.374	1.242	1	30		CDEFRN
Cc1ccc(Cn2c(N)c(C#N)c3c2ncnc3N)cc1	ZINC000005930903	170157309	/nfs/dbraw/zinc/15/73/09/170157309.db2.gz	SATMWZZTBAISQV-UHFFFAOYSA-N	0	0	278.319	1.824	1	30		CDEFRN
CC(=O)OC[C@H]1O[C@@H](C#CC(C)(C)C)C=C[C@@H]1OC(C)=O	ZINC000007991929	170312465	/nfs/dbraw/zinc/31/24/65/170312465.db2.gz	OVHXIQPFJRNNRC-QLFBSQMISA-N	0	0	294.347	1.854	1	30		CDEFRN
O=C(CC(=O)NCCCCc1ccccc1)NO	ZINC000035275938	172096292	/nfs/dbraw/zinc/09/62/92/172096292.db2.gz	KQMYHMXKHYYUDY-UHFFFAOYSA-N	0	0	250.298	1.021	1	30		CDEFRN
NS(=O)(=O)c1ccc(C#Cc2cccc(O)c2)cc1	ZINC000072125979	176320727	/nfs/dbraw/zinc/32/07/27/176320727.db2.gz	ARBNYMQQEDTZTO-UHFFFAOYSA-N	0	0	273.313	1.439	1	30		CDEFRN
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H](C[C@H]12)[C@](C)(O)C[C@@H]3O	ZINC000096929779	185132258	/nfs/dbraw/zinc/13/22/58/185132258.db2.gz	GOEWWYIACSNKQO-BJIWRROBSA-N	0	0	264.321	1.326	1	30		CDEFRN
O=C(C[C@H](O)c1ccc(Cl)c(Cl)c1)NO	ZINC000096931649	185132360	/nfs/dbraw/zinc/13/23/60/185132360.db2.gz	FLLNJABKBTYQGF-QMMMGPOBSA-N	0	0	250.081	1.922	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]3O[C@@](C)([C@@H]3O)[C@@H]12	ZINC000095911313	290819719	/nfs/dbraw/zinc/81/97/19/290819719.db2.gz	YTVDEYRARRBPLE-IIFUIVAFSA-N	0	0	262.305	1.343	1	30	biogenic,in-vitro	CDEFRN
Cc1oc(-c2cc(C)ccc2C)nc1C(=O)N=C(N)N	ZINC000040421118	174258092	/nfs/dbraw/zinc/25/80/92/174258092.db2.gz	RNSYHLGTXQJODN-UHFFFAOYSA-N	0	0	272.308	1.680	1	30		CDEFRN
CC(C)COc1ncccc1/C(=N/O)N1CCC=N1	ZINC000072186183	176335678	/nfs/dbraw/zinc/33/56/78/176335678.db2.gz	HBXVGAXADKJHNR-VBKFSLOCSA-N	0	0	262.313	1.944	1	30		CDEFRN
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@H](OC)C3=C[C@@H](OC3=O)[C@H]12	ZINC000523041668	560029135	/nfs/dbraw/zinc/02/91/35/560029135.db2.gz	CZCWUTMULHZVOE-XSUUGSIKSA-N	0	0	290.315	1.691	1	30	biogenic	CDEFRN
CO[C@@H]1C(=O)CC[C@](O)(C=O)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	ZINC000013525025	560218557	/nfs/dbraw/zinc/21/85/57/560218557.db2.gz	UKNNCBXEELDDCU-SUJAAXHWSA-N	0	0	296.363	1.424	1	30	in-vitro	CDEFRN
C=C(C)[C@H]1CC[C@]2(C)[C@@H]([N+](=O)[O-])CC[C@@]23C(=O)O[C@@H]1[C@@H]3O	ZINC000095588514	185012272	/nfs/dbraw/zinc/01/22/72/185012272.db2.gz	SGPNKIWFJILCCC-YRLDTQBMSA-N	0	0	295.335	1.691	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C)[C@@H](O)C[C@H]12	ZINC000005566223	170114336	/nfs/dbraw/zinc/11/43/36/170114336.db2.gz	RZUCCKARTVHQBW-SGJADOISSA-N	0	0	264.321	1.733	1	30		CDEFRN
Cn1c(NN)nc(-c2ccc(Cl)cc2)c(C#N)c1=O	ZINC000006523618	170209743	/nfs/dbraw/zinc/20/97/43/170209743.db2.gz	RLEQEKFZVMOWIK-UHFFFAOYSA-N	0	0	275.699	1.258	1	30		CDEFRN
CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	ZINC000007997965	170313157	/nfs/dbraw/zinc/31/31/57/170313157.db2.gz	YMUOZXZDDBRJEP-ZVFRIGBMSA-N	0	0	262.305	1.390	1	30		CDEFRN
COC1=CC(=O)c2c(c(COC(C)=O)c(C)n2C)C1=O	ZINC000013556158	170561611	/nfs/dbraw/zinc/56/16/11/170561611.db2.gz	ZEEBSMMITZGRKP-UHFFFAOYSA-N	0	0	277.276	1.306	1	30		CDEFRN
Cc1nc(C#Cc2ccc(OS(C)(=O)=O)nc2)cs1	ZINC000013680968	170576912	/nfs/dbraw/zinc/57/69/12/170576912.db2.gz	IKHDWVPOIDWXRU-UHFFFAOYSA-N	0	0	294.357	1.585	1	30		CDEFRN
CCOc1ccc([C@H](C#N)N2CCOCC2)cc1OC	ZINC000019973736	170957057	/nfs/dbraw/zinc/95/70/57/170957057.db2.gz	WPBSLWOXMNZSTA-ZDUSSCGKSA-N	0	0	276.336	1.991	3	30		CDEFRN
CCn1c(C#Cc2ccccc2)nc2c1ncnc2N	ZINC000029563206	171603732	/nfs/dbraw/zinc/60/37/32/171603732.db2.gz	AXENMZHFYBPHQF-UHFFFAOYSA-N	0	0	263.304	1.828	1	30	in-vivo	CDEFRN
C#C[C@@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	ZINC000072105134	176316294	/nfs/dbraw/zinc/31/62/94/176316294.db2.gz	YQWRMVPHAIGTHC-KCPJHIHWSA-N	0	0	260.289	1.392	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12	ZINC000015059914	560228186	/nfs/dbraw/zinc/22/81/86/560228186.db2.gz	YGMIBVIKXJJQQJ-VZVGFJKFSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
C=CCCCCC[C@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C	ZINC000013893853	571704518	/nfs/dbraw/zinc/70/45/18/571704518.db2.gz	WNVDKDQMWFSCPI-YESZJQIVSA-N	0	0	276.376	1.789	1	30	endogenous,in-man	CDEFRN
N#C[C@]12CC[C@H](O)[C@@H]3CO[C@H](Cc4ccc(O)cc41)[C@@H]32	ZINC000096917438	185130311	/nfs/dbraw/zinc/13/03/11/185130311.db2.gz	UPMBDVVLGJWBKF-RBRCJPGISA-N	0	0	271.316	1.496	1	30		CDEFRN
C=C([C@@H](C)C(C)=O)[C@@]1(OC(C)=O)OC(=O)C=C1OC	ZINC000080929152	177731939	/nfs/dbraw/zinc/73/19/39/177731939.db2.gz	MNZYWYKDSAVJSR-FUXBKTLASA-N	0	0	268.265	1.114	1	30		CDEFRN
CC(C)[C@@H]1Cc2c(C#N)c(=N)n(C)c(S)c2CO1	ZINC000006499146	170207196	/nfs/dbraw/zinc/20/71/96/170207196.db2.gz	JRNAXVFWHUVEKN-NSHDSACASA-N	0	0	263.366	1.762	1	30		CDEFRN
C[C@@H]1CN1C1=CC(=O)c2c(c(CO)c(C3CC3)n2C)C1=O	ZINC000026397773	171482463	/nfs/dbraw/zinc/48/24/63/171482463.db2.gz	CBWQEUKUNAFQAG-XENHGZCFSA-N	0	0	286.331	1.362	1	30		CDEFRN
CC#CCNC(=O)c1cnc2c(cnn2CCCCC)c1N	ZINC000026574655	171492524	/nfs/dbraw/zinc/49/25/24/171492524.db2.gz	MWXFWQNZWIVREY-UHFFFAOYSA-N	0	0	299.378	1.957	1	30		CDEFRN
CCOC(=O)C#C[C@@H](O/C=C/C(=O)OCC)C(C)C	ZINC000034563386	171844175	/nfs/dbraw/zinc/84/41/75/171844175.db2.gz	CCMZNXBJVPHWOE-BZYZDCJZSA-N	0	0	268.309	1.671	1	30		CDEFRN
C#CCN(Cc1ccc(OC)cc1)S(=O)(=O)C=C	ZINC000036382883	172627998	/nfs/dbraw/zinc/62/79/98/172627998.db2.gz	LDBYRJIDJKLQIE-UHFFFAOYSA-N	0	0	265.334	1.604	1	30		CDEFRN
NC(N=O)NN=Cc1c(Cl)ccc(Cl)c1[N+](=O)[O-]	ZINC000040475097	174282322	/nfs/dbraw/zinc/28/23/22/174282322.db2.gz	XAXQIVKSEVJLCD-KGVSQERTSA-N	0	0	292.082	1.739	1	30		CDEFRN
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@]231	ZINC000003979020	560192948	/nfs/dbraw/zinc/19/29/48/560192948.db2.gz	GTDIWCITYRGAKM-OBRHJWQCSA-N	0	0	262.305	1.631	1	30	in-vitro	CDEFRN
COC(=O)C(=O)Nc1nnc(COc2ccccc2)s1	ZINC000004880010	170035256	/nfs/dbraw/zinc/03/52/56/170035256.db2.gz	TYJRMDXGJJZSQA-UHFFFAOYSA-N	0	0	293.304	1.878	3	30		CDEFRN
CCc1ncnc2cc(OC[C@@H]3CO3)c(OC)cc21	ZINC000005706963	170131209	/nfs/dbraw/zinc/13/12/09/170131209.db2.gz	ZTWHHVCHUZUNBI-VIFPVBQESA-N	0	0	260.293	1.978	1	30		CDEFRN
CS(=O)(=O)c1ccc(C#CC(=O)c2ccno2)cc1	ZINC000013683392	170577930	/nfs/dbraw/zinc/57/79/30/170577930.db2.gz	OBFGKECUHKHMMK-UHFFFAOYSA-N	0	0	275.285	1.313	1	30		CDEFRN
Cc1[nH]c(-c2cc(C)cc(C)c2)nc1C(=O)N=C(N)N	ZINC000040392905	174252511	/nfs/dbraw/zinc/25/25/11/174252511.db2.gz	IISDPSBBBWXIPG-UHFFFAOYSA-N	0	0	271.324	1.416	1	30		CDEFRN
CC(=NNC(=N)N)C(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000045167318	175319305	/nfs/dbraw/zinc/31/93/05/175319305.db2.gz	GVDPJKZRQZVJBC-BNCCVWRVSA-N	0	0	288.138	1.791	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@]3(O)[C@H](OC)CC[C@H](C)[C@@]3(C)C[C@]12O	ZINC000049115811	518659004	/nfs/dbraw/zinc/65/90/04/518659004.db2.gz	BWYFZWWPWDWCAY-HFTAAXPDSA-N	0	0	296.363	1.175	1	30		CDEFRN
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@H]21)[C@@H]43	ZINC000100779682	571831714	/nfs/dbraw/zinc/83/17/14/571831714.db2.gz	CJZUKWREGMGONS-AVNXNWIJSA-N	0	0	260.289	1.614	1	30	endogenous,in-man	CDEFRN
CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccccn1	ZINC000040896389	581095174	/nfs/dbraw/zinc/09/51/74/581095174.db2.gz	GSLSWBGMFHKOFM-RYUDHWBXSA-N	0	0	290.342	1.369	1	30		CDEFRN
CC(=O)NC1=CC(=O)c2ccc(-c3cccnc3)nc2C1=O	ZINC000095601496	185015080	/nfs/dbraw/zinc/01/50/80/185015080.db2.gz	UXQPDMXGZMKXNA-UHFFFAOYSA-N	0	0	293.282	1.543	1	30		CDEFRN
O=C1C=C(SCCO)C(=O)c2c(O)cccc21	ZINC000096914781	185129081	/nfs/dbraw/zinc/12/90/81/185129081.db2.gz	AIGQYMVFADNLKH-UHFFFAOYSA-N	0	0	250.275	1.381	1	30		CDEFRN
C=C1CC[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]2[C@]1(O)C=C[C@]2(C)O	ZINC000138767429	290675924	/nfs/dbraw/zinc/67/59/24/290675924.db2.gz	RXOIKFWKDNBHPU-YLHZTVIJSA-N	0	0	264.321	1.182	1	30	biogenic	CDEFRN
CO[C@@]1(/C=C/C(C)(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O	ZINC000084616807	178904932	/nfs/dbraw/zinc/90/49/32/178904932.db2.gz	SUSYENDVAPPHFK-HSOBDRIMSA-N	0	0	296.363	1.341	1	30		CDEFRN
CC(=NNC(=N)NC=NC#N)c1ccc(Cl)cc1	ZINC000103192161	185815201	/nfs/dbraw/zinc/81/52/01/185815201.db2.gz	DNMFSCNJWFVAIV-CAOOACKPSA-N	0	0	262.704	1.478	1	30		CDEFRN
O=C(/C=C/c1ccc(N2CCOCC2)cc1Cl)NO	ZINC000084671519	135034389	/nfs/dbraw/zinc/03/43/89/135034389.db2.gz	UMKSNUNTLTZLMW-DUXPYHPUSA-N	0	0	282.727	1.695	1	30		CDEFRN
C=C1C[C@](C)(Cn2cnc3c2ncnc3Cl)OC1=O	ZINC000005554730	170112928	/nfs/dbraw/zinc/11/29/28/170112928.db2.gz	AKOCSFOHLNTLFS-GFCCVEGCSA-N	0	0	278.699	1.742	1	30		CDEFRN
N/C(=N\O)NN=Cc1ccc(OCc2ccccc2)cc1	ZINC000006575137	170214820	/nfs/dbraw/zinc/21/48/20/170214820.db2.gz	NENKMBCKDXQIFN-LICLKQGHSA-N	0	0	284.319	1.893	1	30		CDEFRN
N#CC[C@H](c1c[nH]c2c1nc(N)[nH]c2=O)c1ccccc1	ZINC000013901197	170606928	/nfs/dbraw/zinc/60/69/28/170606928.db2.gz	XOEJFHLULPTTDD-JTQLQIEISA-N	0	0	279.303	1.879	1	30		CDEFRN
CC(C)c1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O	ZINC000026404106	171483028	/nfs/dbraw/zinc/48/30/28/171483028.db2.gz	SWIDZGJLURRGRG-UHFFFAOYSA-N	0	0	274.320	1.219	1	30		CDEFRN
CN(C)C(=O)C[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026990026	171505239	/nfs/dbraw/zinc/50/52/39/171505239.db2.gz	QIKOWVRMOCHMLP-DOMZBBRYSA-N	0	0	288.347	1.652	1	30		CDEFRN
CC(C)NC(=O)N1N=C(OS(C)(=O)=O)C[C@H]1C(C)C	ZINC000027870548	171535123	/nfs/dbraw/zinc/53/51/23/171535123.db2.gz	MRNUCCCEGWBSNU-VIFPVBQESA-N	0	0	291.373	1.124	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]3[C@@]4(C)C[C@H](O4)[C@]3(O)C(C)=CC[C@@H]12	ZINC000040860891	174425359	/nfs/dbraw/zinc/42/53/59/174425359.db2.gz	LDGHSQJVMCMJNB-MDFWMIKMSA-N	0	0	262.305	1.343	1	30		CDEFRN
C[C@@]12CC(=O)C(=O)C=C1c1cccc(O)c1C(=O)O2	ZINC000045349429	175361575	/nfs/dbraw/zinc/36/15/75/175361575.db2.gz	YXHIINRNTKTBDX-CQSZACIVSA-N	0	0	258.229	1.729	1	30		CDEFRN
CC(=O)C1=C(c2c[nH]c3ccccc32)C(=O)NC1=O	ZINC000072108699	176316840	/nfs/dbraw/zinc/31/68/40/176316840.db2.gz	QRBMJNHZKCHCFI-UHFFFAOYSA-N	0	0	254.245	1.167	1	30		CDEFRN
CCOC(=O)C1=CN(Cc2ccccc2)CCC1=O	ZINC000061942794	520543813	/nfs/dbraw/zinc/54/38/13/520543813.db2.gz	XRKPCKVYJZQCFW-UHFFFAOYSA-N	0	0	259.305	1.908	3	30		CDEFRN
C=C1C(=O)O[C@@H]2CC(=C)[C@@]3(O)CC[C@@](C)(O)[C@@H]3C[C@H]12	ZINC000143604713	560045367	/nfs/dbraw/zinc/04/53/67/560045367.db2.gz	TUXMPYMXQNASGF-AMVBZWJASA-N	0	0	264.321	1.326	1	30	biogenic	CDEFRN
C=C[C@@]1(O)C[C@H](O)[C@@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@@H]1C	ZINC000095912214	560057419	/nfs/dbraw/zinc/05/74/19/560057419.db2.gz	WAYHXKJRUQBYON-TVEOOCRNSA-N	0	0	282.380	1.900	1	30	biogenic,in-vitro	CDEFRN
C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@H](O)[C@@H](C)O	ZINC000085831739	560066708	/nfs/dbraw/zinc/06/67/08/560066708.db2.gz	BEZRAMBFCSSHHE-JHHJVXLJSA-N	0	0	276.376	1.789	1	30	biogenic,in-vitro	CDEFRN
CCO/C=N/n1cnc2c(cnn2Cc2ccccc2)c1=O	ZINC000096913376	185129029	/nfs/dbraw/zinc/12/90/29/185129029.db2.gz	VLACOIUJBLZLAE-WOJGMQOQSA-N	0	0	297.318	1.469	1	30		CDEFRN
NC1=C(Br)C(=O)c2cccnc2C1=O	ZINC000103269685	185823957	/nfs/dbraw/zinc/82/39/57/185823957.db2.gz	HMERIDRZXRVXIZ-UHFFFAOYSA-N	0	0	253.055	1.026	3	30		CDEFRN
Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)n2ccnc2n1	ZINC000169347813	188660237	/nfs/dbraw/zinc/66/02/37/188660237.db2.gz	WEKHBMVTLPDOPV-VGOFMYFVSA-N	0	0	286.251	1.985	1	30		CDEFRN
FC(F)(F)c1ccnc(C#CCn2cccn2)n1	ZINC000585145219	358212038	/nfs/dbraw/zinc/21/20/38/358212038.db2.gz	IGAIYDMSTLZBPL-UHFFFAOYSA-N	0	0	252.199	1.744	2	30		CDEFRN
N#CCCN(CCC#N)C(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2	ZINC000013464443	170551991	/nfs/dbraw/zinc/55/19/91/170551991.db2.gz	QUUQWFYYQPVXQT-AGIUHOORSA-N	0	0	274.393	1.955	1	30		CDEFRN
C[C@H]1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12	ZINC000026490575	171487980	/nfs/dbraw/zinc/48/79/80/171487980.db2.gz	ICKWITMQEROMDG-MFTKWVFRSA-N	0	0	264.321	1.326	1	30		CDEFRN
CC(=O)N/C(C)=N/C(=N/c1ccccc1)N1CCOCC1	ZINC000029336615	171594720	/nfs/dbraw/zinc/59/47/20/171594720.db2.gz	MNSRIWWPXYRICN-UHFFFAOYSA-N	0	0	288.351	1.561	1	30		CDEFRN
C/C(=N\NC(=S)N1CCOCC1)c1ccccn1	ZINC000034827121	171880634	/nfs/dbraw/zinc/88/06/34/171880634.db2.gz	FIGPFUPBRRMVLZ-GXDHUFHOSA-N	0	0	264.354	1.012	1	30		CDEFRN
CC1=C[C@H](O)[C@@]2(Oc3cccc(O)c3C2=O)[C@H](C)C1=O	ZINC000049112274	520887602	/nfs/dbraw/zinc/88/76/02/520887602.db2.gz	XDGKYBXUQOUHSX-SXKNGAHQSA-N	0	0	274.272	1.232	1	30		CDEFRN
CC1=C2[C@H](CC1=O)[C@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]21	ZINC000095486225	560061591	/nfs/dbraw/zinc/06/15/91/560061591.db2.gz	FUKGETHUQZLZRJ-WNLMXZIMSA-N	0	0	264.321	1.614	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(CO)=C/[C@@H](O)[C@H]12	ZINC000004098002	290819205	/nfs/dbraw/zinc/81/92/05/290819205.db2.gz	WMFCEEAYDCXJCA-MRPJSKIDSA-N	0	0	264.321	1.494	1	30	biogenic,in-vitro	CDEFRN
O=C1CCCN1CC#Cc1ncnc2sccc21	ZINC000585145269	358211709	/nfs/dbraw/zinc/21/17/09/358211709.db2.gz	KEQXUJNCXKQWQX-UHFFFAOYSA-N	0	0	257.318	1.665	2	30		CDEFRN
NC(=O)CCSC1=CC(=O)c2ccccc2C1=O	ZINC000001560587	169713933	/nfs/dbraw/zinc/71/39/33/169713933.db2.gz	YNNYCPRGHNXWTE-UHFFFAOYSA-N	0	0	261.302	1.558	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CC(=O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H]12	ZINC000005842418	170145730	/nfs/dbraw/zinc/14/57/30/170145730.db2.gz	XIHCVBVVFAUGQX-KVUDVHCYSA-N	0	0	262.305	1.390	1	30		CDEFRN
O=C1NC(=O)[C@@](CS)(CSCc2ccccc2)N1	ZINC000005889519	170150805	/nfs/dbraw/zinc/15/08/05/170150805.db2.gz	CFYCZWGZPDQOTF-GFCCVEGCSA-N	0	0	282.390	1.428	1	30		CDEFRN
C#CCNC(=O)C1=C[C@H](C)[C@@H](CCCO)[C@H](OCC)O1	ZINC000013656499	170574767	/nfs/dbraw/zinc/57/47/67/170574767.db2.gz	LBVFVAMICIVAMZ-YWPYICTPSA-N	0	0	281.352	1.037	3	30		CDEFRN
CCOC(=O)N=C1N[C@@H](c2ccc(CO)cc2)CN1C	ZINC000027715677	171529873	/nfs/dbraw/zinc/52/98/73/171529873.db2.gz	GLMYHKHVHHEDOK-GFCCVEGCSA-N	0	0	277.324	1.268	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@H]3O[C@](C)([C@H]3O)[C@@H]12	ZINC000040866119	174426345	/nfs/dbraw/zinc/42/63/45/174426345.db2.gz	YTVDEYRARRBPLE-XNIAFVBGSA-N	0	0	262.305	1.343	1	30		CDEFRN
COCCCNC(=S)NN=C(C)c1ccccn1	ZINC000045195256	175326927	/nfs/dbraw/zinc/32/69/27/175326927.db2.gz	NZKLHXYEKHZOEU-XNTDXEJSSA-N	0	0	266.370	1.718	1	30		CDEFRN
COCC#C[C@]1(C)c2cc(O)c(OC)cc2CCN1C	ZINC000045390189	175374878	/nfs/dbraw/zinc/37/48/78/175374878.db2.gz	UXMZTNXAQSPXRR-MRXNPFEDSA-N	0	0	275.348	1.754	1	30		CDEFRN
CCO[P@@]1(=O)O[C@@]2(C)C(=O)C=C[C@@]2(C)[C@@H]1C(=O)OC	ZINC000064436430	520588413	/nfs/dbraw/zinc/58/84/13/520588413.db2.gz	GCURELXYNPGULU-JPDFJYGGSA-N	0	0	288.236	1.692	1	30		CDEFRN
COc1cc(/C=N/O)nc(-c2ccccn2)c1OC	ZINC000013382342	560215943	/nfs/dbraw/zinc/21/59/43/560215943.db2.gz	WZBOHQZLZFLYKP-OVCLIPMQSA-N	0	0	259.265	1.969	1	30	in-vitro	CDEFRN
C=C1[C@H](O)C[C@@H]2[C@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@@H](O)C[C@@H]2C	ZINC000100776957	571823008	/nfs/dbraw/zinc/82/30/08/571823008.db2.gz	IBIJTDJAWRYXRF-UVBMHCHCSA-N	0	0	266.337	1.118	1	30	endogenous,in-man	CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@H]1CC(=O)[C@H]2C	ZINC000257371764	571859267	/nfs/dbraw/zinc/85/92/67/571859267.db2.gz	ZAPNUFCAIXITRW-BJHDDKSPSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
O=C(NCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1	ZINC000095564044	185010058	/nfs/dbraw/zinc/01/00/58/185010058.db2.gz	YEISWMLQPRJWOS-AWEZNQCLSA-N	0	0	299.330	1.733	1	30		CDEFRN
Cn1c2nnc(CC#N)n2c(-c2ccccc2)c(C#N)c1=O	ZINC000096910351	185129394	/nfs/dbraw/zinc/12/93/94/185129394.db2.gz	OBGDHPMJFUKSIV-UHFFFAOYSA-N	0	0	290.286	1.033	1	30		CDEFRN
CNc1nc(C#N)nc(NC2(C#N)CCCCC2)n1	ZINC000096924100	185131480	/nfs/dbraw/zinc/13/14/80/185131480.db2.gz	PBUKNJLUWLFHEJ-UHFFFAOYSA-N	0	0	257.301	1.423	1	30		CDEFRN
C[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O	ZINC000096941755	185133722	/nfs/dbraw/zinc/13/37/22/185133722.db2.gz	QRMNOLRRYBCKNV-AQUOVQTQSA-N	0	0	272.304	1.674	1	30		CDEFRN
Cc1ccnc(C(N)=NNC(=S)N2CCCCC2)c1	ZINC000103237866	185819159	/nfs/dbraw/zinc/81/91/59/185819159.db2.gz	VEFNSJMAXNMXEQ-UHFFFAOYSA-N	0	0	277.397	1.371	1	30		CDEFRN
CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12	ZINC000013116532	170533307	/nfs/dbraw/zinc/53/33/07/170533307.db2.gz	YMUOZXZDDBRJEP-VMOOEMLUSA-N	0	0	262.305	1.390	1	30		CDEFRN
CCC[C@@H](O)C#CCS(=O)(=O)c1ccccc1	ZINC000026671098	171496015	/nfs/dbraw/zinc/49/60/15/171496015.db2.gz	XEUVAZMOWXANJU-GFCCVEGCSA-N	0	0	252.335	1.625	1	30		CDEFRN
CCOC(=O)c1ccc(NC(=O)N2C[C@@H]2C#N)cc1	ZINC000027561294	171521939	/nfs/dbraw/zinc/52/19/39/171521939.db2.gz	LWTHTLOZGBUMNC-CHPOKUKFSA-N	0	0	259.265	1.603	1	30		CDEFRN
N#Cc1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1	ZINC000028002687	171543561	/nfs/dbraw/zinc/54/35/61/171543561.db2.gz	LVZAOOJEXUWYCW-UHFFFAOYSA-N	0	0	273.317	1.555	1	30		CDEFRN
O=C(CCC1=CCN(CCc2cccc(F)c2)C1=O)NO	ZINC000038304184	174139734	/nfs/dbraw/zinc/13/97/34/174139734.db2.gz	FMALPJXNAZBNSC-UHFFFAOYSA-N	0	0	292.310	1.422	1	30		CDEFRN
C[C@@]1(O)COC2=C(Cl)C(=O)C(=O)c3cccc1c32	ZINC000072105979	176316600	/nfs/dbraw/zinc/31/66/00/176316600.db2.gz	IQGOWCHWGZDAAB-CYBMUJFWSA-N	0	0	264.664	1.597	1	30		CDEFRN
C=C[C@@H]1C[C@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	ZINC000095618160	574417051	/nfs/dbraw/zinc/41/70/51/574417051.db2.gz	MATQAMIEUDKYBO-WDBKCZKBSA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
Cc1ccccc1CNC(=O)N[C@@H](CC(C)C)C(=O)NO	ZINC000095590246	185014276	/nfs/dbraw/zinc/01/42/76/185014276.db2.gz	NYPQDKAFBOTHBO-ZDUSSCGKSA-N	0	0	293.367	1.714	1	30		CDEFRN
CNC(=N[N+](=O)[O-])NC[C@@H]1CO[C@H](c2ccccc2)C1	ZINC000103291927	185827443	/nfs/dbraw/zinc/82/74/43/185827443.db2.gz	GRRWWLIPDNDJQV-PWSUYJOCSA-N	0	0	278.312	1.121	1	30		CDEFRN
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	ZINC000005539007	170110278	/nfs/dbraw/zinc/11/02/78/170110278.db2.gz	NDVPZBSZQZALOE-JVLSTEMRSA-N	0	0	296.319	1.150	1	30		CDEFRN
CC1(C)OC2=C(C[C@@H]1O)C(=O)C(=O)c1ccccc12	ZINC000005765492	170138418	/nfs/dbraw/zinc/13/84/18/170138418.db2.gz	MFHPSBRWDZUZHF-NSHDSACASA-N	0	0	258.273	1.723	1	30		CDEFRN
CCOP(=O)(OCC)[C@](C)(CC)NC(=N)NC#N	ZINC000006003019	170167407	/nfs/dbraw/zinc/16/74/07/170167407.db2.gz	VHCXTAABHIDZBZ-SNVBAGLBSA-N	0	0	276.277	1.764	1	30		CDEFRN
N/N=C1/c2ccccc2[C@@H]2/C(=N/N)c3ccccc3[C@@H]12	ZINC000006576644	170214709	/nfs/dbraw/zinc/21/47/09/170214709.db2.gz	RXYVGJAAYBZNML-APFMVPJISA-N	0	0	262.316	1.907	1	30		CDEFRN
COc1cc(CN=Nc2ncnc3n[nH]cc32)ccc1O	ZINC000014946155	170649246	/nfs/dbraw/zinc/64/92/46/170649246.db2.gz	HRLCKXAUZJCJAZ-FZSIALSZSA-N	0	0	284.279	1.513	1	30		CDEFRN
CC(C)(C)c1nnnn1CC#CI	ZINC000027638624	171525957	/nfs/dbraw/zinc/52/59/57/171525957.db2.gz	QYPAGADTCJBPGQ-UHFFFAOYSA-N	0	0	290.108	1.367	1	30		CDEFRN
C=CCNC(=O)[C@H]1C[C@H]2Cn3c4ccccc4nc3[C@@H]2N1C	ZINC000036378231	172626522	/nfs/dbraw/zinc/62/65/22/172626522.db2.gz	FRRADMUJMLHDED-NILFDRSVSA-N	0	0	296.374	1.714	1	30		CDEFRN
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)OC(C)=C1	ZINC000045285182	175353446	/nfs/dbraw/zinc/35/34/46/175353446.db2.gz	GFWTXOGXHJBKBI-HNNXBMFYSA-N	0	0	288.255	1.329	1	30		CDEFRN
CC(C)O[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1	ZINC000071295900	176112074	/nfs/dbraw/zinc/11/20/74/176112074.db2.gz	ACQFQASYGXACRN-NEPJUHHUSA-N	0	0	270.325	1.851	1	30		CDEFRN
C=C[C@H]1C[C@@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	ZINC000100775790	571821102	/nfs/dbraw/zinc/82/11/02/571821102.db2.gz	MATQAMIEUDKYBO-XEGUGMAKSA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
Cc1ccc(CNc2nc(C#N)cnc2C(N)=O)cc1	ZINC000095594650	185014528	/nfs/dbraw/zinc/01/45/28/185014528.db2.gz	BWCYPUJZYMFNOJ-UHFFFAOYSA-N	0	0	267.292	1.368	1	30		CDEFRN
COc1nc(C)nc(/N=C(\C)c2ccc(O)cc2O)n1	ZINC000096932880	185132283	/nfs/dbraw/zinc/13/22/83/185132283.db2.gz	SBVOHDRVGFWNNF-VGOFMYFVSA-N	0	0	274.280	1.741	1	30		CDEFRN
COC1C(=O)C(O)=C2C(=O)C(C(C)=O)=C(C)C(O)=C2C1=O	ZINC000100089149	185704408	/nfs/dbraw/zinc/70/44/08/185704408.db2.gz	HHMBLIVHBTZFJR-UHFFFAOYSA-N	0	0	292.243	1.098	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H]4CC(=O)[C@@]3(CO4)C[C@H]12	ZINC000085530856	290819178	/nfs/dbraw/zinc/81/91/78/290819178.db2.gz	UAYKGHBWLFRCCG-VCHCMMNBSA-N	0	0	262.305	1.488	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@H]2C=C(C)[C@@H]3[C@@H](C[C@@H]12)[C@](C)(O)C[C@@H]3O	ZINC000015059387	290819713	/nfs/dbraw/zinc/81/97/13/290819713.db2.gz	VNPALOJXXXSTCR-WBWNACRCSA-N	0	0	264.321	1.182	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC[C@@]3(C)C[C@@H]3[C@H](O)[C@H]12	ZINC000169370797	188661371	/nfs/dbraw/zinc/66/13/71/188661371.db2.gz	QMSDSSJNVXCRON-NBAZYHTLSA-N	0	0	278.348	1.572	1	30		CDEFRN
Cn1cc[n+](COC/C=C/c2ccccc2)c1/C=N/[O-]	ZINC000005764930	170138596	/nfs/dbraw/zinc/13/85/96/170138596.db2.gz	LOCSPVYGOQOOIN-VMPITWQZSA-O	0	0	272.328	1.808	1	30		CDEFRN
C[C@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@]231	ZINC000008681363	170345188	/nfs/dbraw/zinc/34/51/88/170345188.db2.gz	GTDIWCITYRGAKM-CQSFIRGISA-N	0	0	262.305	1.631	1	30		CDEFRN
C#CC[C@@H](CCC)OC[n+]1ccn(C)c1/C=N/[O-]	ZINC000027560026	171521895	/nfs/dbraw/zinc/52/18/95/171521895.db2.gz	WXAQWLKLTGJRKY-LBPRGKRZSA-O	0	0	250.322	1.287	1	30		CDEFRN
C=C1[C@H](O)C[C@H]2C(=C)CC[C@H]3[C@H](CO)C(=O)O[C@@H]3[C@@H]12	ZINC000038955636	174160568	/nfs/dbraw/zinc/16/05/68/174160568.db2.gz	LVEDRXPCZZIZMQ-GAURVVSWSA-N	0	0	264.321	1.040	1	30		CDEFRN
C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C	ZINC000039079021	174162296	/nfs/dbraw/zinc/16/22/96/174162296.db2.gz	BLDKDCBSDHBTFV-BBIZWXPBSA-N	0	0	250.338	1.846	1	30		CDEFRN
Cc1coc2c1C(=O)C1=C(C)C(=O)C[C@@H](O)[C@]1(C)C2	ZINC000040848649	174420016	/nfs/dbraw/zinc/42/00/16/174420016.db2.gz	FMBVVKHYOPPYEC-ABAIWWIYSA-N	0	0	260.289	1.983	1	30		CDEFRN
CC(=NNC(N)=S)c1nc(-c2ccccc2)[nH]c1C	ZINC000071331278	176124778	/nfs/dbraw/zinc/12/47/78/176124778.db2.gz	RTDUEFFGAPIOCT-RQZCQDPDSA-N	0	0	273.365	1.942	1	30		CDEFRN
CN1CCc2nc(C#Cc3ccccn3)ccc2C1=O	ZINC000071340957	176130524	/nfs/dbraw/zinc/13/05/24/176130524.db2.gz	XAFARXNNTARHCK-UHFFFAOYSA-N	0	0	263.300	1.505	1	30		CDEFRN
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]21	ZINC000169299323	294682294	/nfs/dbraw/zinc/68/22/94/294682294.db2.gz	HQTCRHINASMQOA-VZKILSJISA-N	0	0	264.277	1.239	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CCC(=C)[C@@]21O	ZINC000256408151	574422335	/nfs/dbraw/zinc/42/23/35/574422335.db2.gz	CFUWPZZLCJXNSQ-URFZWBKFSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
N#Cc1cnc(C#N)c(NCc2ccc(N)cc2)n1	ZINC000095594184	185013773	/nfs/dbraw/zinc/01/37/73/185013773.db2.gz	CAQNPUDBKVWUIK-UHFFFAOYSA-N	0	0	250.265	1.414	1	30		CDEFRN
N#C[C@H]1CCC[C@@H]1Nc1ncnc2c1cc[nH]c2=O	ZINC000096935530	185132929	/nfs/dbraw/zinc/13/29/29/185132929.db2.gz	RSGDPBGFGVDKNP-SCZZXKLOSA-N	0	0	255.281	1.422	1	30		CDEFRN
Cn1cc(/N=C/c2ccccc2[N+](=O)[O-])c(C(N)=O)n1	ZINC000000192523	169569976	/nfs/dbraw/zinc/56/99/76/169569976.db2.gz	SHCSLYZYJFTKOQ-MKMNVTDBSA-N	0	0	273.252	1.178	1	30		CDEFRN
COC1=CC(=O)c2c(c(CO)c3n2C[C@@H]2C[C@H]32)C1=O	ZINC000026396960	171481830	/nfs/dbraw/zinc/48/18/30/171481830.db2.gz	JFOGNEWHZPEIPN-BQBZGAKWSA-N	0	0	259.261	1.007	1	30		CDEFRN
CC(C)C(=O)N[C@@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C	ZINC000029390357	171596404	/nfs/dbraw/zinc/59/64/04/171596404.db2.gz	QXLQSJHPUAIFAV-ZIAGYGMSSA-N	0	0	288.347	1.903	1	30		CDEFRN
CN1[C@@H]2CC(OC(=O)c3c[nH]c4ccccc43)C[C@H]1[C@@H]1O[C@@H]12	ZINC000038689567	174152312	/nfs/dbraw/zinc/15/23/12/174152312.db2.gz	NVYPANNIKFKQTB-QAXBPBEHSA-N	0	0	298.342	1.937	1	30		CDEFRN
CCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	ZINC000044404331	175171525	/nfs/dbraw/zinc/17/15/25/175171525.db2.gz	YZTAWEJTVSMTRO-MQYQWHSLSA-N	0	0	276.373	1.193	1	30		CDEFRN
CNc1nc(Cl)nc(NC2(C#N)CCCC2)n1	ZINC000096924115	185130768	/nfs/dbraw/zinc/13/07/68/185130768.db2.gz	BYZJETGAXYFYFP-UHFFFAOYSA-N	0	0	252.709	1.815	1	30		CDEFRN
C=CCN(N=Cc1ccccc1Cl)C(N)=N[N+](=O)[O-]	ZINC000103171362	185812999	/nfs/dbraw/zinc/81/29/99/185812999.db2.gz	BABFRSUYVSWYBU-RIYZIHGNSA-N	0	0	281.703	1.668	1	30		CDEFRN
C=C1[C@H]2[C@@H](CO)C[C@@](C=O)([C@]1(C)C1CCCC1)[C@@]2(O)OC	ZINC000085546459	290820437	/nfs/dbraw/zinc/82/04/37/290820437.db2.gz	APDVYWCYZJTSMI-GWFJUFKTSA-N	0	0	294.391	1.901	1	30	biogenic,in-vitro	CDEFRN
CC(C)=CC(=O)Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017188015	356455667	/nfs/dbraw/zinc/45/56/67/356455667.db2.gz	RWHCYZSDNPZFTA-UHFFFAOYSA-N	0	0	287.275	1.909	1	30		CDEFRN
C=CCNC(=O)N1C[C@H](C)C(=O)Nc2ccccc21	ZINC000001636832	169730213	/nfs/dbraw/zinc/73/02/13/169730213.db2.gz	ZXIBKDQWFZDUMS-JTQLQIEISA-N	0	0	259.309	1.977	1	30		CDEFRN
COCCN1c2ccccc2S[C@@H](CC(=O)NO)C1=O	ZINC000029244226	134754413	/nfs/dbraw/zinc/75/44/13/134754413.db2.gz	OFOKZPXQVSKVGW-NSHDSACASA-N	0	0	296.348	1.036	1	30		CDEFRN
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@@H]([C@H](C)CO)C[C@@H]12	ZINC000005838897	170145551	/nfs/dbraw/zinc/14/55/51/170145551.db2.gz	YRSSFUSUDSNDDL-GCPZOVCVSA-N	0	0	252.354	1.927	1	30		CDEFRN
C=C(C)[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1O	ZINC000005853846	170147149	/nfs/dbraw/zinc/14/71/49/170147149.db2.gz	XLBAEJKIEVPOMT-KBPBESRZSA-N	0	0	256.257	1.656	1	30		CDEFRN
C=C1C[C@H](C[C@@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O	ZINC000257597431	560041679	/nfs/dbraw/zinc/04/16/79/560041679.db2.gz	WGAYVDVJAJUGKO-ZHAHWJHGSA-N	0	0	278.304	1.573	1	30	biogenic	CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O)[C@@H]12	ZINC000033832388	560088405	/nfs/dbraw/zinc/08/84/05/560088405.db2.gz	VHFXPBHLQOPQHJ-ABBQYLIMSA-N	0	0	266.337	1.406	1	30	biogenic,in-vitro	CDEFRN
Cc1cccc(CN2CC=C(CCC(=O)NO)C2=O)c1	ZINC000095575291	185011337	/nfs/dbraw/zinc/01/13/37/185011337.db2.gz	ZKMBAGBVQCKSAY-UHFFFAOYSA-N	0	0	274.320	1.549	1	30		CDEFRN
CO/N=C(\C#N)C(=O)NC1=NO[C@H](C2CCCCC2)C1	ZINC000103181769	185814253	/nfs/dbraw/zinc/81/42/53/185814253.db2.gz	VPNJPXJEMWZQMF-YAFRSCOQSA-N	0	0	278.312	1.311	1	30		CDEFRN
C=CCNC(=S)N/N=C/c1cncc(Br)c1	ZINC000169338349	188659436	/nfs/dbraw/zinc/65/94/36/188659436.db2.gz	JQCXMUAJGXZNNL-MKMNVTDBSA-N	0	0	299.197	1.828	1	30		CDEFRN
CC(=N\N)/C(C)=N/N=C(C)/C(C)=N\N=C(C)\C(C)=N\N	ZINC000195463975	130744442	/nfs/dbraw/zinc/74/44/42/130744442.db2.gz	PXLFHHWLMMHRSA-OKOVOLGZSA-N	0	0	278.364	1.329	1	30		CDEFRN
O=S(=O)(N=C1CCCN1)c1ccc(F)cc1F	ZINC000003211441	169868730	/nfs/dbraw/zinc/86/87/30/169868730.db2.gz	FXUHDBWJJCGUOV-UHFFFAOYSA-N	0	0	260.265	1.435	3	30		CDEFRN
COCC#C[C@@]1(O)CCCC[C@@H]1CC(OC)OC	ZINC000003596959	169899978	/nfs/dbraw/zinc/89/99/78/169899978.db2.gz	VYDZTCXVHTYSLR-OCCSQVGLSA-N	0	0	256.342	1.567	1	30		CDEFRN
COC(=O)N=C1N[C@@H](c2ccc(OC(C)=O)cc2)CN1C	ZINC000027707109	171529040	/nfs/dbraw/zinc/52/90/40/171529040.db2.gz	WPEXIKWYTLEOEV-GFCCVEGCSA-N	0	0	291.307	1.310	1	30		CDEFRN
C=CCNC(=O)COc1ccc(-c2ccc(=O)n(C)c2)cc1	ZINC000028822200	171576443	/nfs/dbraw/zinc/57/64/43/171576443.db2.gz	WIKIZWIITSJUTM-UHFFFAOYSA-N	0	0	298.342	1.733	1	30		CDEFRN
C=CCNC(=O)C(C)(C)N(C(=O)c1cccnc1)C1CC1	ZINC000028953379	171581694	/nfs/dbraw/zinc/58/16/94/171581694.db2.gz	MLGKPXQJSQXANY-UHFFFAOYSA-N	0	0	287.363	1.767	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4C[C@@]3(O)C(C)=CC[C@@H]12	ZINC000036428585	172635865	/nfs/dbraw/zinc/63/58/65/172635865.db2.gz	NGYJYTUCBSUEIL-ABBQYLIMSA-N	0	0	262.305	1.343	1	30	biogenic,in-vitro	CDEFRN
COc1ccccc1CN1CC=C(CCC(=O)NO)C1=O	ZINC000038328961	174139638	/nfs/dbraw/zinc/13/96/38/174139638.db2.gz	QZGWUDDYKCXKMW-UHFFFAOYSA-N	0	0	290.319	1.249	1	30		CDEFRN
Cc1oc(-c2cc(F)ccc2F)nc1C(=O)N=C(N)N	ZINC000040429316	174259358	/nfs/dbraw/zinc/25/93/58/174259358.db2.gz	HARKPOSKNLDNRX-UHFFFAOYSA-N	0	0	280.234	1.342	1	30		CDEFRN
COc1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1	ZINC000040913821	174432754	/nfs/dbraw/zinc/43/27/54/174432754.db2.gz	LZJVVKXGQAMRLH-UHFFFAOYSA-N	0	0	293.282	1.654	1	30		CDEFRN
COCC#C[C@@]1(C)c2cc(O)c(OC)cc2CCN1C	ZINC000045390185	175374833	/nfs/dbraw/zinc/37/48/33/175374833.db2.gz	UXMZTNXAQSPXRR-INIZCTEOSA-N	0	0	275.348	1.754	1	30		CDEFRN
NC(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1	ZINC000072118747	176319270	/nfs/dbraw/zinc/31/92/70/176319270.db2.gz	XSAZHYIAFFWWDQ-SFQUDFHCSA-N	0	0	274.324	1.806	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC(=O)[C@@H]12	ZINC000195488808	534450279	/nfs/dbraw/zinc/45/02/79/534450279.db2.gz	IGDZAGDUPNOYHK-ZJGXCMELSA-N	0	0	262.305	1.941	1	30		CDEFRN
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	ZINC000014498201	571711170	/nfs/dbraw/zinc/71/11/70/571711170.db2.gz	NGPDZEACIWDCKX-OYQLIFBLSA-N	0	0	264.321	1.470	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@H]2CC(=C)[C@@H]3[C@@H](C[C@H]12)[C@](C)(O)C[C@@H]3O	ZINC000096929782	185132119	/nfs/dbraw/zinc/13/21/19/185132119.db2.gz	RBLYUGWIFLXCPD-CDWXYHGHSA-N	0	0	264.321	1.182	1	30		CDEFRN
C#CCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1	ZINC000103270370	185823672	/nfs/dbraw/zinc/82/36/72/185823672.db2.gz	ZARJVZONCZUXPC-UHFFFAOYSA-N	0	0	272.256	1.982	1	30		CDEFRN
CCCCNC(=S)N/N=C/c1cccc(C)n1	ZINC000005782039	170139990	/nfs/dbraw/zinc/13/99/90/170139990.db2.gz	ZIBHAWZAOBJNEG-NTEUORMPSA-N	0	0	250.371	1.988	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(=C)[C@H](O)C[C@@H]1O	ZINC000006032307	170170031	/nfs/dbraw/zinc/17/00/31/170170031.db2.gz	CXFAEUSGWYVIJU-VPLWTHEFSA-N	0	0	264.321	1.182	1	30	biogenic,in-vitro	CDEFRN
CO/N=C/c1c(N)nc(N)nc1OCC1CCCCC1	ZINC000013487068	170555525	/nfs/dbraw/zinc/55/55/25/170555525.db2.gz	HEEHCDPNERVCBP-FRKPEAEDSA-N	0	0	279.344	1.580	1	30		CDEFRN
CS(=O)(=O)c1cc(Cl)ccc1/C=C/C(=O)NO	ZINC000014980474	170651145	/nfs/dbraw/zinc/65/11/45/170651145.db2.gz	ILXSBXNSALESLV-HWKANZROSA-N	0	0	275.713	1.262	1	30		CDEFRN
CC1=CC(=O)[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CO	ZINC000035458671	172207496	/nfs/dbraw/zinc/20/74/96/172207496.db2.gz	QXTBAOJTASJFAD-TZQJONAQSA-N	0	0	252.354	1.927	1	30		CDEFRN
N#Cc1c(-c2ccccc2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	ZINC000040422508	174258400	/nfs/dbraw/zinc/25/84/00/174258400.db2.gz	RKISERQJTKMQIN-UHFFFAOYSA-N	0	0	281.246	1.784	1	30		CDEFRN
CCCCOc1ccc(C=NNC(N)N=O)cc1	ZINC000071411199	176157190	/nfs/dbraw/zinc/15/71/90/176157190.db2.gz	WRBPCGXHAYGXKM-NTEUORMPSA-N	0	0	250.302	1.703	1	30		CDEFRN
Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2	ZINC000013116326	293339556	/nfs/dbraw/zinc/33/95/56/293339556.db2.gz	JPHIFHKNDHNJCW-UHFFFAOYSA-N	0	0	261.325	1.517	3	30		CDEFRN
C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@@H]1CCC(C)=O	ZINC000049112259	518658936	/nfs/dbraw/zinc/65/89/36/518658936.db2.gz	YMBVLYVGHGDKHO-ZLDLUXBVSA-N	0	0	292.331	1.758	1	30		CDEFRN
COC(=O)c1c(O)ccc(O)c1C#Cc1ccccc1O	ZINC000059586417	560082962	/nfs/dbraw/zinc/08/29/62/560082962.db2.gz	YJBSCVZENPBFIM-UHFFFAOYSA-N	0	0	284.267	1.990	1	30	biogenic,in-vitro	CDEFRN
O=C(/C=C/c1ccc(CNC(=O)c2ccccn2)cc1)NO	ZINC000013531623	581101868	/nfs/dbraw/zinc/10/18/68/581101868.db2.gz	YRRNJCQYPSWGAZ-CMDGGOBGSA-N	0	0	297.314	1.530	1	30		CDEFRN
N#Cc1ccc(CN2CC=C(CCC(=O)NO)C2=O)cc1	ZINC000095574424	185010441	/nfs/dbraw/zinc/01/04/41/185010441.db2.gz	LSDMPZMQPSLSBS-UHFFFAOYSA-N	0	0	285.303	1.112	1	30		CDEFRN
CSc1c(C#N)c(N)nc2c(C#N)c(N3CCCC3)nn21	ZINC000096928785	185132236	/nfs/dbraw/zinc/13/22/36/185132236.db2.gz	NZMQWKQZJABUIL-UHFFFAOYSA-N	0	0	299.363	1.377	1	30		CDEFRN
CN1C(=N)N[C@](c2ccccc2)(c2cccc(C#N)c2)C1=O	ZINC000084604238	178902825	/nfs/dbraw/zinc/90/28/25/178902825.db2.gz	OYLIDUDLEDFVAK-QGZVFWFLSA-N	0	0	290.326	1.798	1	30		CDEFRN
COc1cccc(O[C@H](C)/C(C)=N/NC(N)=S)c1	ZINC000103271165	185823840	/nfs/dbraw/zinc/82/38/40/185823840.db2.gz	GQIYLSGOFCKEOS-MBBDXHFBSA-N	0	0	267.354	1.672	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H]12	ZINC000005842388	170146040	/nfs/dbraw/zinc/14/60/40/170146040.db2.gz	ZYFHDRQNUXIRID-MRWSCNBVSA-N	0	0	264.321	1.182	1	30		CDEFRN
C=CCNC1=NS(=O)(=O)c2cc(Cl)ccc2N1	ZINC000013524699	170558195	/nfs/dbraw/zinc/55/81/95/170558195.db2.gz	UEGJHFCJVQDOJO-UHFFFAOYSA-N	0	0	271.729	1.586	1	30		CDEFRN
O=C(CC1CCN(C(=O)Cc2ccccc2)CC1)NO	ZINC000071318861	176122489	/nfs/dbraw/zinc/12/24/89/176122489.db2.gz	GOPJFWZWHGFZNI-UHFFFAOYSA-N	0	0	276.336	1.363	1	30		CDEFRN
NS(=O)(=O)c1ccc(C#Cc2cccc(F)c2)cc1	ZINC000072125980	176320710	/nfs/dbraw/zinc/32/07/10/176320710.db2.gz	JDTYHDTXJXYPHT-UHFFFAOYSA-N	0	0	275.304	1.873	1	30		CDEFRN
C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12	ZINC000013572692	560219929	/nfs/dbraw/zinc/21/99/29/560219929.db2.gz	CYMAWWCMMZZOTB-GSZDYRQJSA-N	0	0	262.305	1.390	3	30	biogenic,in-vitro	CDEFRN
C=C(C)[C@@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O1	ZINC000014825525	560226948	/nfs/dbraw/zinc/22/69/48/560226948.db2.gz	MCXUZKYSWNSOMA-NSHDSACASA-N	0	0	274.272	1.871	1	30	biogenic,in-vitro	CDEFRN
C=CCCCCC[C@@H](O)[C@@H](O)CC#CC#C[C@@H](O)C=C	ZINC000013893850	571704432	/nfs/dbraw/zinc/70/44/32/571704432.db2.gz	WNVDKDQMWFSCPI-BBWFWOEESA-N	0	0	276.376	1.789	1	30	endogenous,in-man	CDEFRN
CCCCCCCNC(=O)n1ccc(=O)[nH]c1=O	ZINC000095590421	185014017	/nfs/dbraw/zinc/01/40/17/185014017.db2.gz	AKNCRBJIXCHIIB-UHFFFAOYSA-N	0	0	253.302	1.065	1	30		CDEFRN
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]2[C@@H](C)C(=O)C[C@@H]12	ZINC000070454393	290820428	/nfs/dbraw/zinc/82/04/28/290820428.db2.gz	ZAPNUFCAIXITRW-CDUHWDNDSA-N	0	0	264.321	1.326	1	30	biogenic,in-vitro	CDEFRN
CC(C)C[C@H](NC(=O)NCc1ccccc1F)C(=O)NO	ZINC000095591851	185013712	/nfs/dbraw/zinc/01/37/12/185013712.db2.gz	JFUPFMYCQHYCQD-LBPRGKRZSA-N	0	0	297.330	1.545	1	30		CDEFRN
NC(=S)N/N=C1\CCSc2c(F)cc(F)cc21	ZINC000084712810	178919268	/nfs/dbraw/zinc/91/92/68/178919268.db2.gz	HFBAOOYRUHUXKJ-RIYZIHGNSA-N	0	0	273.333	1.998	1	30		CDEFRN
N#Cc1ccc(Nc2nc3[nH]cnc3c(=O)[nH]2)cc1	ZINC000005542907	170111377	/nfs/dbraw/zinc/11/13/77/170111377.db2.gz	OKQIYMUIKADXMC-UHFFFAOYSA-N	0	0	252.237	1.261	1	30		CDEFRN
Cc1c(C(=O)/C=C/c2ccco2)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000005810837	170141989	/nfs/dbraw/zinc/14/19/89/170141989.db2.gz	IJDNCNRAXYJMHX-CMDGGOBGSA-N	0	0	296.282	1.904	1	30		CDEFRN
CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc2c1CCO2	ZINC000013555083	170561919	/nfs/dbraw/zinc/56/19/19/170561919.db2.gz	BSKQEHDSFIRYHK-NEPJUHHUSA-N	0	0	273.336	1.161	1	30		CDEFRN
CCCCCCC[C@@H](O)[C@@H](O)[C@@H]1CC(OC)=CC(=O)O1	ZINC000038143847	174134658	/nfs/dbraw/zinc/13/46/58/174134658.db2.gz	QREPBSQFWZLFSS-VNHYZAJKSA-N	0	0	286.368	1.915	1	30		CDEFRN
Cn1c(N)c(/N=C/c2cccc(Cl)c2)c(=O)n(C)c1=O	ZINC000045389594	175374362	/nfs/dbraw/zinc/37/43/62/175374362.db2.gz	OTHVGMWIYREQBE-FRKPEAEDSA-N	0	0	292.726	1.070	1	30		CDEFRN
CN1C=CC(=O)[C@H](O)[C@@H]1c1ccccc1Br	ZINC000072136179	176322284	/nfs/dbraw/zinc/32/22/84/176322284.db2.gz	QQJXKFWLKZAYNV-RYUDHWBXSA-N	0	0	282.137	1.879	1	30		CDEFRN
CC(C)C[C@H](NC(=O)Nc1cccc(O)c1)C(=O)NO	ZINC000095590709	185014570	/nfs/dbraw/zinc/01/45/70/185014570.db2.gz	ZTTSJEMEHNIISK-NSHDSACASA-N	0	0	281.312	1.434	1	30		CDEFRN
CC1=NN(C(N)=S)C(=O)C1=NNc1ccccc1C	ZINC000100150381	185706825	/nfs/dbraw/zinc/70/68/25/185706825.db2.gz	VZILUAMEHJTLPE-GDNBJRDFSA-N	0	0	275.337	1.225	3	30		CDEFRN
CCCC=NN(Cc1ccc(Cl)nc1)C(N)=N[N+](=O)[O-]	ZINC000103175558	185813147	/nfs/dbraw/zinc/81/31/47/185813147.db2.gz	IGTJTDNFQPSKJJ-GIDUJCDVSA-N	0	0	298.734	1.829	1	30		CDEFRN
COc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1OC	ZINC000013642685	170571946	/nfs/dbraw/zinc/57/19/46/170571946.db2.gz	FXQJXLBJHQMISO-UHFFFAOYSA-N	0	0	289.291	1.377	1	30		CDEFRN
CCOc1nc(C#N)nc2cc(OC)c(OC)cc21	ZINC000026391593	171481979	/nfs/dbraw/zinc/48/19/79/171481979.db2.gz	KXZXRFJSBXRCMA-UHFFFAOYSA-N	0	0	259.265	1.917	1	30		CDEFRN
COC(=O)N=C1NC[C@H](c2cccc(Br)c2)N1	ZINC000027707397	171529701	/nfs/dbraw/zinc/52/97/01/171529701.db2.gz	RTYJWDZSWWGYNI-SECBINFHSA-N	0	0	298.140	1.805	1	30		CDEFRN
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2O[C@H]21	ZINC000038222472	174137576	/nfs/dbraw/zinc/13/75/76/174137576.db2.gz	STGAGSZHQWTSQD-ZIAGYGMSSA-N	0	0	256.257	1.896	1	30		CDEFRN
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(C)=C/[C@@H](O)[C@H]12	ZINC000004098033	560195183	/nfs/dbraw/zinc/19/51/83/560195183.db2.gz	OFUAVIXDDSZNME-BRWWALNOSA-N	0	0	264.321	1.492	1	30	biogenic,in-vitro	CDEFRN
C=CCn1c2cncnc2n(-c2ccc3c(c2)OCO3)c1=O	ZINC000169320944	188658203	/nfs/dbraw/zinc/65/82/03/188658203.db2.gz	WTAIXCYYFNRUKY-UHFFFAOYSA-N	0	0	296.286	1.497	1	30		CDEFRN
CC1=C(NC(=O)CC(C)C)OC(=O)N2CCC[C@@H]2C1=O	ZINC000005497425	170104776	/nfs/dbraw/zinc/10/47/76/170104776.db2.gz	OOVIDZVWKLFZSZ-SNVBAGLBSA-N	0	0	280.324	1.564	1	30		CDEFRN
Cc1ccnc2c1C(=O)C1=C(OC(C)(C)C[C@H]1O)C2=O	ZINC000005822631	170143894	/nfs/dbraw/zinc/14/38/94/170143894.db2.gz	ZFWMBDFXZOAQEP-MRVPVSSYSA-N	0	0	273.288	1.583	1	30		CDEFRN
COC(=O)[C@]1(C)C(OC)=CC(=O)[C@H]2[C@@H]3CCC[C@@H]3[C@H]21	ZINC000006442212	170201955	/nfs/dbraw/zinc/20/19/55/170201955.db2.gz	SHZJQHXFQWSACD-AOVDCTNGSA-N	0	0	264.321	1.941	1	30		CDEFRN
C#CCCCn1ncc2c1nc(C)c(C(=O)OCC)c2N	ZINC000026571847	171492193	/nfs/dbraw/zinc/49/21/93/171492193.db2.gz	BNWNSVFBDMBIOJ-UHFFFAOYSA-N	0	0	286.335	1.912	1	30		CDEFRN
CNC(=O)N[C@H]1c2cc(C#N)ccc2CC(C)(C)[C@H]1O	ZINC000026975059	171504576	/nfs/dbraw/zinc/50/45/76/171504576.db2.gz	NSNFPYFHLSAXQT-STQMWFEESA-N	0	0	273.336	1.472	1	30		CDEFRN
CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)C1=CCCCO1	ZINC000026970264	171504741	/nfs/dbraw/zinc/50/47/41/171504741.db2.gz	RDRNNJUYAZRIDC-LLVKDONJSA-N	0	0	295.335	1.194	1	30		CDEFRN
O=C(O/N=C/c1ccc(F)cc1)N1CCOCC1	ZINC000040576564	174341828	/nfs/dbraw/zinc/34/18/28/174341828.db2.gz	YSRIMHIUIIHZRX-NTEUORMPSA-N	0	0	252.245	1.628	1	30		CDEFRN
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	ZINC000014497979	560221987	/nfs/dbraw/zinc/22/19/87/560221987.db2.gz	LUHMMHZLDLBAKX-OEAYZANCSA-N	0	0	262.305	1.390	1	30	in-vitro	CDEFRN
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)[C@H](O)[C@@H](O)C[C@H]2CO	ZINC000100771988	571814850	/nfs/dbraw/zinc/81/48/50/571814850.db2.gz	NPIIWZCGVADPIE-WCBJTDJXSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	ZINC000000002242	169503690	/nfs/dbraw/zinc/50/36/90/169503690.db2.gz	NGPDZEACIWDCKX-IUYSZMJMSA-N	0	0	264.321	1.470	1	30	in-man	CDEFRN
CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO	ZINC000005766804	170138891	/nfs/dbraw/zinc/13/88/91/170138891.db2.gz	VVTJHIHLGAFNHR-GZCFXPHUSA-N	0	0	252.354	1.927	1	30		CDEFRN
C=C[C@H](O)C#CC#C[C@@H](O)/C=C\[C@@H](O)CCCCCC	ZINC000028085866	171546971	/nfs/dbraw/zinc/54/69/71/171546971.db2.gz	VAHRGQLBSHWDKX-QJHLUKSHSA-N	0	0	276.376	1.789	1	30		CDEFRN
C=CC[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC	ZINC000036389118	172629442	/nfs/dbraw/zinc/62/94/42/172629442.db2.gz	YGCXUOYWJHSAQY-CQSZACIVSA-N	0	0	285.347	1.759	3	30		CDEFRN
C=C(C)[C@H](O)Cc1cc(C(=O)OC)cc(O)c1O	ZINC000040424794	174259160	/nfs/dbraw/zinc/25/91/60/174259160.db2.gz	KVDSAANFJMQAKH-SNVBAGLBSA-N	0	0	252.266	1.364	1	30		CDEFRN
CC1=CC(=O)C([C@@]2(C)[C@H](O)CC(=O)C2(C)C)=CC1=O	ZINC000044418464	175173246	/nfs/dbraw/zinc/17/32/46/175173246.db2.gz	DBTMIHPJDPGOCQ-HIFRSBDPSA-N	0	0	262.305	1.377	1	30		CDEFRN
CCO[P@]1(=O)O[C@@]2(C)C(=O)C=C[C@@]2(C)[C@@H]1C(=O)OC	ZINC000064436428	520589224	/nfs/dbraw/zinc/58/92/24/520589224.db2.gz	GCURELXYNPGULU-XHQFPGHLSA-N	0	0	288.236	1.692	1	30		CDEFRN
C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C\[C@H](O)[C@@H]12	ZINC000005816883	574412613	/nfs/dbraw/zinc/41/26/13/574412613.db2.gz	KNEQPJSDSYNUHP-OYMVKDHSSA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@@H]21)[C@H]43	ZINC000014586972	574413525	/nfs/dbraw/zinc/41/35/25/574413525.db2.gz	CJZUKWREGMGONS-ADGXKJENSA-N	0	0	260.289	1.614	1	30	endogenous,in-man	CDEFRN
CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@H](O)/C(C)=C\C1=O	ZINC000095589581	185014140	/nfs/dbraw/zinc/01/41/40/185014140.db2.gz	AGMVUQMPIYDZOG-LSLMRWIDSA-N	0	0	268.353	1.495	1	30		CDEFRN
CNc1nc(NC2(C#N)CCCCC2)nc(-n2cncn2)n1	ZINC000096924112	185131099	/nfs/dbraw/zinc/13/10/99/185131099.db2.gz	JYONLQUZAOWQDR-UHFFFAOYSA-N	0	0	299.342	1.132	1	30		CDEFRN
CC(=O)c1nnc2c(C#N)c(N3CCCCC3)nn2c1C	ZINC000096928498	185131794	/nfs/dbraw/zinc/13/17/94/185131794.db2.gz	ABOIUHDXMKAPIB-UHFFFAOYSA-N	0	0	284.323	1.497	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CC(=O)C(=C)[C@H]1CC[C@@](C)(O)[C@@H]12	ZINC000005842426	170145754	/nfs/dbraw/zinc/14/57/54/170145754.db2.gz	XIHCVBVVFAUGQX-LAEDSOSDSA-N	0	0	262.305	1.390	1	30		CDEFRN
C=C(C(=O)C(C)(C)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000008689820	170345798	/nfs/dbraw/zinc/34/57/98/170345798.db2.gz	IIWFPRAATTUHHE-LLVKDONJSA-N	0	0	265.265	1.524	1	30		CDEFRN
CC#CC[C@@]1(C(=O)OC)C(=O)NC[C@H]1c1ccccc1	ZINC000008860389	170357927	/nfs/dbraw/zinc/35/79/27/170357927.db2.gz	VDWAGNJFVLEVLC-BBRMVZONSA-N	0	0	271.316	1.473	1	30		CDEFRN
C=CCCOc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1	ZINC000013474888	170553858	/nfs/dbraw/zinc/55/38/58/170553858.db2.gz	VZQLTAPRNYDQJD-GFCCVEGCSA-N	0	0	276.292	1.292	1	30		CDEFRN
CCNC1=C(NC(=O)CC)C(=O)c2ccccc2C1=O	ZINC000031852977	171650375	/nfs/dbraw/zinc/65/03/75/171650375.db2.gz	DQAVXMSCTHLEHQ-UHFFFAOYSA-N	0	0	272.304	1.413	1	30		CDEFRN
C=CCCn1c(Br)nc2c1ncnc2N	ZINC000040845060	174418842	/nfs/dbraw/zinc/41/88/42/174418842.db2.gz	PZPGDJLTSOBNOR-UHFFFAOYSA-N	0	0	268.118	1.747	1	30	in-vivo	CDEFRN
N#Cc1cncn(-c2nc3ccccc3s2)c1=O	ZINC000045285596	175353657	/nfs/dbraw/zinc/35/36/57/175353657.db2.gz	LMORKNQYUAWJBJ-UHFFFAOYSA-N	0	0	254.274	1.714	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@@]3(C)C[C@H]12	ZINC000064403867	175691025	/nfs/dbraw/zinc/69/10/25/175691025.db2.gz	JPWMRQZYTCWJHW-SAPLOEGBSA-N	0	0	264.321	1.614	1	30	biogenic	CDEFRN
CC(=O)C=Cc1c(=O)[nH]cnc1Oc1ccc(O)cc1	ZINC000072142538	176323584	/nfs/dbraw/zinc/32/35/84/176323584.db2.gz	RPORAAHQTOQTLS-FARCUNLSSA-N	0	0	272.260	1.870	1	30		CDEFRN
O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CC1)C2)NO	ZINC000072177995	176334112	/nfs/dbraw/zinc/33/41/12/176334112.db2.gz	ZSARJEABDOHZLN-QHHAFSJGSA-N	0	0	272.304	1.457	1	30		CDEFRN
Cc1[n-]n(C2=[NH+]CCS2)c(=O)c1N=Nc1ccccc1	ZINC000100584706	278510582	/nfs/dbraw/zinc/51/05/82/278510582.db2.gz	FFISKORZNOUWTB-LFIBNONCSA-N	0	0	287.348	1.775	3	30		CDEFRN
N#Cc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1	ZINC000013680669	279509445	/nfs/dbraw/zinc/50/94/45/279509445.db2.gz	NLPPSTKAYIYYEI-UITAMQMPSA-N	0	0	261.331	1.633	1	30		CDEFRN
CC(C)=C1Oc2c(ccc(C[C@H](C)O)c2CO)C1=O	ZINC000048920746	519393373	/nfs/dbraw/zinc/39/33/73/519393373.db2.gz	FYUKKVDWTSHXKN-VIFPVBQESA-N	0	0	262.305	1.971	1	30		CDEFRN
C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C	ZINC000013585448	560102980	/nfs/dbraw/zinc/10/29/80/560102980.db2.gz	SPZKJZJNPQNEKT-BMIGLBTASA-N	0	0	260.289	1.456	1	30	biogenic	CDEFRN
C=C1C(=O)O[C@@H]2CC(=C)[C@@H](O)CC/C(C)=C\[C@H](O)[C@H]12	ZINC000015058795	571729955	/nfs/dbraw/zinc/72/99/55/571729955.db2.gz	KNEQPJSDSYNUHP-PAMXPMJESA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
Cc1ccsc1CNc1cc2nc(N)[nH]c(=O)c2[nH]1	ZINC000027758278	581093665	/nfs/dbraw/zinc/09/36/65/581093665.db2.gz	CXJSIFRXZHWNNH-UHFFFAOYSA-N	0	0	275.337	1.289	1	30		CDEFRN
C[C@@H]1N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2OC1=O	ZINC000096941757	185134006	/nfs/dbraw/zinc/13/40/06/185134006.db2.gz	QRMNOLRRYBCKNV-CKLFPEKLSA-N	0	0	272.304	1.674	1	30		CDEFRN
O=C1O[C@H](Cc2ccccn2)C(=O)C1=C1NCCCCN1	ZINC000101638074	185750927	/nfs/dbraw/zinc/75/09/27/185750927.db2.gz	RHNGUVLVJDGYDM-LLVKDONJSA-N	0	0	287.319	1.144	1	30		CDEFRN
C/C(=N\NC(=S)NCc1cccnc1)c1ccccn1	ZINC000169320561	188658072	/nfs/dbraw/zinc/65/80/72/188658072.db2.gz	QZSPVICCIUBJHD-WOJGMQOQSA-N	0	0	285.376	1.865	1	30		CDEFRN
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	ZINC000005539018	170110461	/nfs/dbraw/zinc/11/04/61/170110461.db2.gz	NDVPZBSZQZALOE-ITDIGPHOSA-N	0	0	296.319	1.150	1	30		CDEFRN
Cc1cccc(Cn2c(N)c(C#N)c3c2ncnc3N)c1	ZINC000005931229	170156944	/nfs/dbraw/zinc/15/69/44/170156944.db2.gz	VTOARTRQNFSDPQ-UHFFFAOYSA-N	0	0	278.319	1.824	1	30		CDEFRN
CCOC(=O)C1=C(N2CCCC2)C(=O)[C@H](C(=O)OCC)C1	ZINC000006002863	170167372	/nfs/dbraw/zinc/16/73/72/170167372.db2.gz	XKEOTYLWAPSOPX-LLVKDONJSA-N	0	0	295.335	1.052	1	30		CDEFRN
C=CCOC(=O)[C@@H](C(C)=O)[C@H](NC(=O)OC)c1ccco1	ZINC000007992343	170312499	/nfs/dbraw/zinc/31/24/99/170312499.db2.gz	LAYPJHIPFXOLEU-NWDGAFQWSA-N	0	0	295.291	1.611	1	30		CDEFRN
CCOC(=O)[C@H]1CC(=O)C=C(OC(=O)C2CC2)C1	ZINC000013836350	170602988	/nfs/dbraw/zinc/60/29/88/170602988.db2.gz	LTAQEJVORRDKTA-VIFPVBQESA-N	0	0	252.266	1.366	1	30		CDEFRN
Cc1cc(C)n(CC#CI)n1	ZINC000027636374	171525339	/nfs/dbraw/zinc/52/53/39/171525339.db2.gz	GPPAYGFBHDERRO-UHFFFAOYSA-N	0	0	260.078	1.896	1	30		CDEFRN
CC(C)C[C@H](C(=O)NO)C(=O)NC1Cc2ccccc2C1	ZINC000035275044	172095138	/nfs/dbraw/zinc/09/51/38/172095138.db2.gz	BFRPSBATVVQKHH-AWEZNQCLSA-N	0	0	290.363	1.438	1	30		CDEFRN
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3[C@@H](O)[C@H]12	ZINC000038526323	174144171	/nfs/dbraw/zinc/14/41/71/174144171.db2.gz	BICYHGOZXYLJIO-XFKURJONSA-N	0	0	264.321	1.182	1	30		CDEFRN
CO[C@H]1C(=O)[C@@]2(CO2)CC[C@@H]1OC(=O)c1ccccc1	ZINC000040430254	174259896	/nfs/dbraw/zinc/25/98/96/174259896.db2.gz	YMTZFQJOKWQORI-ZOWXZIJZSA-N	0	0	276.288	1.359	1	30		CDEFRN
CCCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O	ZINC000044351003	175166279	/nfs/dbraw/zinc/16/62/79/175166279.db2.gz	AJVIZOMIDNOVIX-MCIONIFRSA-N	0	0	287.400	1.052	1	30		CDEFRN
CCCCCCCCCN(N)CC(=O)N[C@H]1CCOC1=O	ZINC000071317123	176122262	/nfs/dbraw/zinc/12/22/62/176122262.db2.gz	WLQCIHJFFWWQNZ-ZDUSSCGKSA-N	0	0	299.415	1.344	1	30		CDEFRN
C=C(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@]23C(=O)O[C@@H]1[C@@H]3O	ZINC000031415956	560089605	/nfs/dbraw/zinc/08/96/05/560089605.db2.gz	ZWKJYFGQYZANRE-YRLDTQBMSA-N	0	0	266.337	1.406	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@H]12	ZINC000015056016	571729557	/nfs/dbraw/zinc/72/95/57/571729557.db2.gz	VRHFGDDYTIJYIX-NEQUNRTCSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C)[C@H](O)[C@@H](O)C[C@H]2CO	ZINC000014509742	574413515	/nfs/dbraw/zinc/41/35/15/574413515.db2.gz	NPIIWZCGVADPIE-JLZCTACVSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
O=C(CCC1=CCN(Cc2ccc(F)cc2)C1=O)NO	ZINC000095573314	185010064	/nfs/dbraw/zinc/01/00/64/185010064.db2.gz	OZIMHLQNMLFRMT-UHFFFAOYSA-N	0	0	278.283	1.380	1	30		CDEFRN
CC(=O)NC1=CC(=O)c2ccc(-c3ccc[nH]3)nc2C1=O	ZINC000095602929	185015477	/nfs/dbraw/zinc/01/54/77/185015477.db2.gz	MUVQGKXKPAEUHO-UHFFFAOYSA-N	0	0	281.271	1.476	1	30		CDEFRN
COc1nc(C)nc(/N=C/c2cccc([N+](=O)[O-])c2)n1	ZINC000096932894	185132101	/nfs/dbraw/zinc/13/21/01/185132101.db2.gz	YZBMQFPFLUGFMX-NTUHNPAUSA-N	0	0	273.252	1.847	1	30		CDEFRN
COC(=O)c1ccccc1C#CCCCOS(C)(=O)=O	ZINC000001638816	169730796	/nfs/dbraw/zinc/73/07/96/169730796.db2.gz	SSJDDZFPOKBJIG-UHFFFAOYSA-N	0	0	296.344	1.581	1	30		CDEFRN
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccsc1	ZINC000005822925	170143999	/nfs/dbraw/zinc/14/39/99/170143999.db2.gz	WYTYPKMIHOQZKL-GJLKUPSMSA-N	0	0	259.290	1.682	1	30		CDEFRN
COc1ccc(C2=NO[C@H](C(=O)CS)C2)cc1	ZINC000013491367	170555735	/nfs/dbraw/zinc/55/57/35/170555735.db2.gz	CKBXWCRDYIPREJ-LBPRGKRZSA-N	0	0	251.307	1.687	1	30		CDEFRN
CCOC(=O)C(=O)Nc1cccc(Br)c1C#N	ZINC000027848936	171533791	/nfs/dbraw/zinc/53/37/91/171533791.db2.gz	ZDMFPSWWPXMUMT-UHFFFAOYSA-N	0	0	297.108	1.822	1	30		CDEFRN
CCOC(=O)c1cn(C[C@H]2CO2)c2c(F)cccc2c1=O	ZINC000096909270	185127923	/nfs/dbraw/zinc/12/79/23/185127923.db2.gz	ACZNVLRBCVZREA-VIFPVBQESA-N	0	0	291.278	1.716	1	30		CDEFRN
N#Cc1cnn2c1nc(-c1ccc(F)cc1)cc2N	ZINC000084706762	178918039	/nfs/dbraw/zinc/91/80/39/178918039.db2.gz	MSGQJJJSDMXGKE-UHFFFAOYSA-N	0	0	253.240	1.989	1	30		CDEFRN
CC(C)(C)NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1	ZINC000008510507	170338409	/nfs/dbraw/zinc/33/84/09/170338409.db2.gz	MITWAIGBOWSBSH-IZZDOVSWSA-N	0	0	270.314	1.784	1	30		CDEFRN
COC(=O)N=C1NC[C@@H](c2cc(OC)cc(OC)c2)N1	ZINC000027657936	171528286	/nfs/dbraw/zinc/52/82/86/171528286.db2.gz	HAAZHULWKKXGNT-NSHDSACASA-N	0	0	279.296	1.060	1	30		CDEFRN
C[C@]12CC(=O)C(=O)C=C1c1cccc(O)c1C(=O)O2	ZINC000045349432	175361612	/nfs/dbraw/zinc/36/16/12/175361612.db2.gz	YXHIINRNTKTBDX-AWEZNQCLSA-N	0	0	258.229	1.729	1	30		CDEFRN
C=CC(C)(C)c1cc(O)c([C@H](O)[C@@H](O)C(C)(C)O)cc1O	ZINC000071297104	176112240	/nfs/dbraw/zinc/11/22/40/176112240.db2.gz	SLKADURYZNKIRG-UONOGXRCSA-N	0	0	296.363	1.727	1	30		CDEFRN
C=C1CO[C@@H]2Oc3ccc(CCC(=O)OC)c(O)c3[C@H]12	ZINC000013480278	560217231	/nfs/dbraw/zinc/21/72/31/560217231.db2.gz	SJXYACLNLKSVSV-SWLSCSKDSA-N	0	0	276.288	1.886	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@@H]12	ZINC000014497896	571710965	/nfs/dbraw/zinc/71/09/65/571710965.db2.gz	QPXLDBMZJNDASA-GVAXYQGFSA-N	0	0	262.305	1.535	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OC)CC(=O)[C@@]21C	ZINC000096902367	185127747	/nfs/dbraw/zinc/12/77/47/185127747.db2.gz	YQPGRDGHKOAGHH-RJWJSIIYSA-N	0	0	294.347	1.239	1	30		CDEFRN
CCOC(=O)CCc1c(/C=N/O)[nH]cc1CC(=O)OCC	ZINC000000173788	169563984	/nfs/dbraw/zinc/56/39/84/169563984.db2.gz	YLTJAIDCLNBPHP-CXUHLZMHSA-N	0	0	296.323	1.424	1	30		CDEFRN
O=C1Nc2nc[nH]c2[C@@](C#CC2CC2)(C(F)(F)F)N1	ZINC000027644732	171526245	/nfs/dbraw/zinc/52/62/45/171526245.db2.gz	PWALRJKMUNJVPI-JTQLQIEISA-N	0	0	270.214	1.716	1	30		CDEFRN
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccc(OC)cc1	ZINC000031905019	171657362	/nfs/dbraw/zinc/65/73/62/171657362.db2.gz	ZDMDZPQMOOBVIE-VFGUOTHHSA-N	0	0	283.287	1.629	3	30		CDEFRN
O=C(O/N=C/c1cc(F)ccc1F)N1CCOCC1	ZINC000038276976	174138158	/nfs/dbraw/zinc/13/81/58/174138158.db2.gz	MIKYPTDDTGWVDJ-OVCLIPMQSA-N	0	0	270.235	1.768	1	30		CDEFRN
COC(=O)[C@@]1(C)CC(C)(C)[C@@H]2[C@@H](O)C[C@@H](C)[C@H](C=O)[C@@]21O	ZINC000040404424	174253552	/nfs/dbraw/zinc/25/35/52/174253552.db2.gz	RSSBVGMNANJWQY-UGWIWPNDSA-N	0	0	298.379	1.159	1	30		CDEFRN
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@@H]3[C@@H](O)[C@H]12	ZINC000040881078	174427566	/nfs/dbraw/zinc/42/75/66/174427566.db2.gz	XUTVRCGEUDNRBV-XFKURJONSA-N	0	0	264.321	1.182	1	30		CDEFRN
CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O	ZINC000072107981	176316948	/nfs/dbraw/zinc/31/69/48/176316948.db2.gz	TWKHNBDRVSLZKI-UHFFFAOYSA-N	0	0	268.272	1.177	1	30		CDEFRN
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccco1)[n+]2[O-]	ZINC000058609278	526214722	/nfs/dbraw/zinc/21/47/22/526214722.db2.gz	KNWKXMUKWKXJIS-UHFFFAOYSA-N	0	0	267.244	1.547	1	30		CDEFRN
CC(=O)/N=C1\SCCN1C[C@H](O)c1cccc(C)c1	ZINC000169314209	188656700	/nfs/dbraw/zinc/65/67/00/188656700.db2.gz	JHDOJIBKGRRBMR-YCPJBFQXSA-N	0	0	278.377	1.980	1	30		CDEFRN
COC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)on2)C[C@H]1C	ZINC000000021828	169507235	/nfs/dbraw/zinc/50/72/35/169507235.db2.gz	KFZKITJXGGBKPM-KRTXAFLBSA-N	0	0	264.281	1.677	1	30		CDEFRN
CCNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	ZINC000029312393	171592929	/nfs/dbraw/zinc/59/29/29/171592929.db2.gz	IBVGYNMSQPJFQM-MRXNPFEDSA-N	0	0	298.346	1.410	1	30		CDEFRN
COC[C@@H](C)N/C(=N\O)c1cccnc1OCC(C)C	ZINC000072101489	176315975	/nfs/dbraw/zinc/31/59/75/176315975.db2.gz	DTPAYEWTBNDGLR-LLVKDONJSA-N	0	0	281.356	1.877	1	30		CDEFRN
C#CCO[P@](C)(=O)O[C@H](C(=O)OC)C(F)(F)F	ZINC000073402732	176470556	/nfs/dbraw/zinc/47/05/56/176470556.db2.gz	OEFVRNNHTUIANX-DDNLTXGXSA-N	0	0	274.131	1.580	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4C[C@@]3(O)C(=C)CC[C@@H]12	ZINC000032302859	560089211	/nfs/dbraw/zinc/08/92/11/560089211.db2.gz	GTYNDQRBXAYMIR-ABBQYLIMSA-N	0	0	262.305	1.343	1	30	biogenic,in-vitro	CDEFRN
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3CC[C@@]2(C)[C@@H](O)CC1=O	ZINC000015057690	571729541	/nfs/dbraw/zinc/72/95/41/571729541.db2.gz	RARZBOWMYCHUMB-RKDJDTAZSA-N	0	0	264.321	1.614	1	30	endogenous,in-man	CDEFRN
CCOC(=O)[C@@]12CCC(=O)C=C1[C@@H](C)C(=O)CC2	ZINC000001633437	169730078	/nfs/dbraw/zinc/73/00/78/169730078.db2.gz	OQOBRHHHMIBADZ-YMTOWFKASA-N	0	0	250.294	1.824	1	30		CDEFRN
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1cccs1	ZINC000001860511	169760831	/nfs/dbraw/zinc/76/08/31/169760831.db2.gz	RYSJCJPSPUEFAQ-ZLVUKYOOSA-N	0	0	259.290	1.682	1	30		CDEFRN
CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12	ZINC000009212384	170366586	/nfs/dbraw/zinc/36/65/86/170366586.db2.gz	YMUOZXZDDBRJEP-YKMKITBRSA-N	0	0	262.305	1.390	1	30	biogenic,in-vitro	CDEFRN
[N-]=[N+]=Nc1nccc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000029218846	171590298	/nfs/dbraw/zinc/59/02/98/171590298.db2.gz	JWLAIVKYAVXDES-DJLDLDEBSA-N	0	0	276.256	1.014	1	30		CDEFRN
CCC[C@@]1(C(=O)OC)C=C2C(=C(C)C(=O)[C@@H]2C)CN1	ZINC000033913707	171826387	/nfs/dbraw/zinc/82/63/87/171826387.db2.gz	HPZHUUGTFAHAEA-PSLIRLAXSA-N	0	0	263.337	1.763	1	30		CDEFRN
C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3[C@H](O)[C@@H]12	ZINC000040879582	174427461	/nfs/dbraw/zinc/42/74/61/174427461.db2.gz	JEPPTGUOOWLKBL-XKKYHAADSA-N	0	0	266.337	1.262	1	30		CDEFRN
N#Cc1ccc(CC(=O)Nc2sccc2C(N)=O)cc1	ZINC000071329085	176123844	/nfs/dbraw/zinc/12/38/44/176123844.db2.gz	VVMAZRMTDBEEOZ-UHFFFAOYSA-N	0	0	285.328	1.900	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	ZINC000026489607	560091826	/nfs/dbraw/zinc/09/18/26/560091826.db2.gz	LLQCRTZROWMVOL-DYDIJXKYSA-N	0	0	262.305	1.390	1	30	biogenic	CDEFRN
C=CCCCCC[C@H](O)[C@H](O)CC#CC#C[C@H](O)C=C	ZINC000033831425	574414104	/nfs/dbraw/zinc/41/41/04/574414104.db2.gz	WNVDKDQMWFSCPI-IXDOHACOSA-N	0	0	276.376	1.789	1	30	endogenous,in-man	CDEFRN
COC1=CC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]3[C@@H]2C1=O	ZINC000103011023	185803563	/nfs/dbraw/zinc/80/35/63/185803563.db2.gz	QKAJQOCEXLULNU-PUPMMZHASA-N	0	0	254.285	1.871	1	30		CDEFRN
C[C@@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2	ZINC000032302225	290829780	/nfs/dbraw/zinc/82/97/80/290829780.db2.gz	YGFFPRMOBZCYOE-FZQKWOKYSA-N	0	0	250.338	1.825	1	30	biogenic,in-vitro	CDEFRN
C=C(C)[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O	ZINC000001637807	169731085	/nfs/dbraw/zinc/73/10/85/169731085.db2.gz	HFRCGCXKKFUADN-NSHDSACASA-N	0	0	259.261	1.400	1	30		CDEFRN
Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1CS	ZINC000005497450	170104850	/nfs/dbraw/zinc/10/48/50/170104850.db2.gz	CLYHYZJTLDJJSP-UHFFFAOYSA-N	0	0	263.322	1.545	1	30		CDEFRN
O=C1NC(NN=Cc2cccs2)=NC1=Cc1ccco1	ZINC000006009787	170168663	/nfs/dbraw/zinc/16/86/63/170168663.db2.gz	PJHSHEKNGQKUIX-WIFBXHMDSA-N	0	0	286.316	1.792	1	30		CDEFRN
[N-]=[N+]=Nc1cncc(Cn2cc[nH]c2=N[N+](=O)[O-])c1	ZINC000013474379	170554429	/nfs/dbraw/zinc/55/44/29/170554429.db2.gz	QMZUWLNQEVJGKX-UHFFFAOYSA-N	0	0	260.217	1.294	1	30		CDEFRN
CC1(C)Nc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@@H]1O	ZINC000026975670	171504540	/nfs/dbraw/zinc/50/45/40/171504540.db2.gz	BFAJIYCXJZWXMB-GJZGRUSLSA-N	0	0	285.347	1.787	1	30		CDEFRN
[N-]=[N+]=Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1F	ZINC000027523725	171519091	/nfs/dbraw/zinc/51/90/91/171519091.db2.gz	RWFNWWAXGHHLIS-DGAHNEANSA-N	0	0	279.235	1.386	1	30		CDEFRN
Cc1ccc(CCN2CC=C(CCC(=O)NO)C2=O)cc1	ZINC000038341277	174140150	/nfs/dbraw/zinc/14/01/50/174140150.db2.gz	BPYPLZHEGIAUQG-UHFFFAOYSA-N	0	0	288.347	1.592	1	30		CDEFRN
C[C@]12O[C@H]1C(=O)[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)[C@H]2CO	ZINC000040393117	174252213	/nfs/dbraw/zinc/25/22/13/174252213.db2.gz	YPCORLCLAAQRFS-ZZHPKZEWSA-N	0	0	268.353	1.139	1	30		CDEFRN
CCOC(=O)/C=C/C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000040504316	174301047	/nfs/dbraw/zinc/30/10/47/174301047.db2.gz	UOSFJFSHCHADTN-ZZXKWVIFSA-N	0	0	288.255	1.523	1	30		CDEFRN
C#CCN1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)OC	ZINC000073166014	176457979	/nfs/dbraw/zinc/45/79/79/176457979.db2.gz	MTDSQUFNQXBRPP-OAHLLOKOSA-N	0	0	268.316	1.701	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)[C@@H](O)CCC(=C)[C@]21O	ZINC000015056175	571729614	/nfs/dbraw/zinc/72/96/14/571729614.db2.gz	CFUWPZZLCJXNSQ-MIBAYGRRSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
CC[C@H]1O[C@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	ZINC000086004128	571793415	/nfs/dbraw/zinc/79/34/15/571793415.db2.gz	FRIBCHAVILXSND-CMKQMZPSSA-N	0	0	274.272	1.829	1	30	endogenous,in-man	CDEFRN
C=C1CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H](O)[C@@]2(C)CC[C@@H]1O2	ZINC000015164221	574413839	/nfs/dbraw/zinc/41/38/39/574413839.db2.gz	XJRRUWSFQFWDFM-GPVWGEJLSA-N	0	0	266.337	1.813	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@]3(CO)C[C@H]12	ZINC000005706957	290819165	/nfs/dbraw/zinc/81/91/65/290819165.db2.gz	MRKDDZNWFZRYRN-DGAUTFDNSA-N	0	0	266.337	1.264	1	30	biogenic	CDEFRN
C=C1[C@H]2[C@@H](CO)C[C@@H]([C@]1(C)CCC=O)[C@]2(O)OC	ZINC000085546487	290820429	/nfs/dbraw/zinc/82/04/29/290820429.db2.gz	AAFSBWJDHHAFFN-HTOAHKCRSA-N	0	0	254.326	1.121	1	30	biogenic,in-vitro	CDEFRN
COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)CC(C)(C)O1	ZINC000005541592	170110811	/nfs/dbraw/zinc/11/08/11/170110811.db2.gz	KHFQDZMHUKNPEI-SECBINFHSA-N	0	0	288.299	1.888	1	30		CDEFRN
C=CCNC(=O)N1C[C@@H](C)C(=O)Nc2ccccc21	ZINC000005854123	170147460	/nfs/dbraw/zinc/14/74/60/170147460.db2.gz	ZXIBKDQWFZDUMS-SNVBAGLBSA-N	0	0	259.309	1.977	1	30		CDEFRN
CC#CC[C@]1(C(=O)OC)C(=O)NC[C@H]1c1ccccc1	ZINC000008860390	170357941	/nfs/dbraw/zinc/35/79/41/170357941.db2.gz	VDWAGNJFVLEVLC-XJKSGUPXSA-N	0	0	271.316	1.473	1	30		CDEFRN
C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000013325403	170543991	/nfs/dbraw/zinc/54/39/91/170543991.db2.gz	OXQNNDVRKSCCAV-YZDFOLFKSA-N	0	0	264.321	1.182	1	30		CDEFRN
C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)/C(=N\O)[C@@H](C)C1	ZINC000013557413	170562210	/nfs/dbraw/zinc/56/22/10/170562210.db2.gz	MRCRUQMZUROFCW-TZHPJOJBSA-N	0	0	296.367	1.303	1	30		CDEFRN
C=CCOc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1	ZINC000027216658	171511201	/nfs/dbraw/zinc/51/12/01/171511201.db2.gz	KPKCWPGVULBBCG-UWVGGRQHSA-N	0	0	276.296	1.061	1	30		CDEFRN
CCO/C(=N\OC(=O)N1CCOCC1)c1ccccc1	ZINC000040753426	174395725	/nfs/dbraw/zinc/39/57/25/174395725.db2.gz	DYFNUQQZAJYWFD-SQFISAMPSA-N	0	0	278.308	1.854	1	30		CDEFRN
O=C(CCCCONC(=O)Nc1ccccc1)NO	ZINC000095593506	185013824	/nfs/dbraw/zinc/01/38/24/185013824.db2.gz	FXWUGUUJGKSWNB-UHFFFAOYSA-N	0	0	267.285	1.415	1	30		CDEFRN
O=C(NO)c1cccc(C(=O)NCCc2cccnc2)c1	ZINC000096906301	185127998	/nfs/dbraw/zinc/12/79/98/185127998.db2.gz	AJBSMEZQBMAOOG-UHFFFAOYSA-N	0	0	285.303	1.173	1	30		CDEFRN
CCOC(=O)c1cn(C[C@@H]2CO2)c2ccc(F)cc2c1=O	ZINC000096909065	185128404	/nfs/dbraw/zinc/12/84/04/185128404.db2.gz	NDJZCUCMBZYPEB-SNVBAGLBSA-N	0	0	291.278	1.716	1	30		CDEFRN
COc1ccc([C@H]2[C@H](C#N)[C@@H](C#N)N3CCCN23)cc1	ZINC000019172056	286380485	/nfs/dbraw/zinc/38/04/85/286380485.db2.gz	KRVXHTQCDABARS-KFWWJZLASA-N	0	0	268.320	1.705	1	30		CDEFRN
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1ccco1	ZINC000007992344	170312396	/nfs/dbraw/zinc/31/23/96/170312396.db2.gz	LAYPJHIPFXOLEU-VXGBXAGGSA-N	0	0	295.291	1.611	1	30		CDEFRN
NC(N)=NC(=O)c1ccc(-c2cccc(F)c2F)o1	ZINC000013642681	170572106	/nfs/dbraw/zinc/57/21/06/170572106.db2.gz	OKIOHFAQTHIZLS-UHFFFAOYSA-N	0	0	265.219	1.638	1	30		CDEFRN
CCCCCCCCNS(=O)(=O)N[C@@H]1CCOC1=O	ZINC000044146007	175146412	/nfs/dbraw/zinc/14/64/12/175146412.db2.gz	ROLJQVHWYDKSAF-LLVKDONJSA-N	0	0	292.401	1.086	1	30		CDEFRN
N#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)[nH]c(=O)c12	ZINC000045300692	175355065	/nfs/dbraw/zinc/35/50/65/175355065.db2.gz	SOPOWFQUDKOYQT-UHFFFAOYSA-N	0	0	279.259	1.185	1	30		CDEFRN
C=C1C(=O)O[C@@H]2CC(=C)[C@@H](O)CC/C(C)=C\[C@@H](O)[C@H]12	ZINC000015058794	571729952	/nfs/dbraw/zinc/72/99/52/571729952.db2.gz	KNEQPJSDSYNUHP-PKJRVYOXSA-N	0	0	264.321	1.492	1	30	endogenous,in-man	CDEFRN
N/N=C1/c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000095594318	185014354	/nfs/dbraw/zinc/01/43/54/185014354.db2.gz	KFLRMERNDLPGLI-AQTBWJFISA-N	0	0	262.272	1.410	1	30		CDEFRN
CCOC(=O)NC(=S)NN(C)C1=NCC(C)(C)S1	ZINC000006385551	170197386	/nfs/dbraw/zinc/19/73/86/170197386.db2.gz	JLJRKLQSICAXDV-UHFFFAOYSA-N	0	0	290.414	1.747	1	30		CDEFRN
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@]231	ZINC000013783673	170593519	/nfs/dbraw/zinc/59/35/19/170593519.db2.gz	GTDIWCITYRGAKM-NDDSNABOSA-N	0	0	262.305	1.631	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@@]1(C)[C@@H]2O	ZINC000040380611	174250592	/nfs/dbraw/zinc/25/05/92/174250592.db2.gz	BIURAVISNLIZHC-NMAMFNKQSA-N	0	0	266.337	1.406	1	30		CDEFRN
COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2F)N1C	ZINC000040953795	174438647	/nfs/dbraw/zinc/43/86/47/174438647.db2.gz	JCFSTRYXSJKBKG-JIMOISOXSA-N	0	0	262.284	1.884	1	30		CDEFRN
CCCCCCCCCCNS(=O)(=O)NO	ZINC000043482038	175056001	/nfs/dbraw/zinc/05/60/01/175056001.db2.gz	XPDNQZKXFDWIGQ-UHFFFAOYSA-N	0	0	252.380	1.940	1	30		CDEFRN
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@]1(O)C=CC(=O)[C@@]21C	ZINC000033831882	560088724	/nfs/dbraw/zinc/08/87/24/560088724.db2.gz	OYBKYXUMZIXQDT-PXKFQOSKSA-N	0	0	264.321	1.470	1	30	biogenic,in-vitro	CDEFRN
CC(=O)/C=C/C=C/[C@@H](O)CC/C=C/C(=O)NCC(C)(C)O	ZINC000013485489	560217471	/nfs/dbraw/zinc/21/74/71/560217471.db2.gz	VCRNTFWOWYDPLY-STJARYEUSA-N	0	0	295.379	1.272	1	30	biogenic,in-vitro	CDEFRN
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	ZINC000014498203	571711055	/nfs/dbraw/zinc/71/10/55/571711055.db2.gz	NGPDZEACIWDCKX-RSFNDTQVSA-N	0	0	264.321	1.470	1	30	endogenous,in-man	CDEFRN
O=C(NO)c1ccc(C(=O)NCCc2ccncc2)cc1	ZINC000095590940	185014674	/nfs/dbraw/zinc/01/46/74/185014674.db2.gz	XJUUYALJVALNFT-UHFFFAOYSA-N	0	0	285.303	1.173	1	30		CDEFRN
CCOC(=O)c1cn(C[C@H]2CO2)c2ccc(C)cc2c1=O	ZINC000096909064	185128343	/nfs/dbraw/zinc/12/83/43/185128343.db2.gz	PQGPLKJECKQENX-NSHDSACASA-N	0	0	287.315	1.885	1	30		CDEFRN
Cn1cc[n+](COCC2CCCCC2)c1/C=N/[O-]	ZINC000005764934	170138509	/nfs/dbraw/zinc/13/85/09/170138509.db2.gz	TZWZRRWSJYZVDA-UHFFFAOYSA-O	0	0	252.338	1.675	1	30		CDEFRN
CCOC(=O)[C@]1(C)CCc2sc(N)c(C#N)c21	ZINC000005832089	170144884	/nfs/dbraw/zinc/14/48/84/170144884.db2.gz	ITJDYMOUDAANMI-GFCCVEGCSA-N	0	0	250.323	1.969	1	30		CDEFRN
CCCNC(=O)[C@@H](CC)NC(=O)c1ccc(C#N)cc1	ZINC000036389110	172629160	/nfs/dbraw/zinc/62/91/60/172629160.db2.gz	CYIBTEYFZHWLNA-CYBMUJFWSA-N	0	0	273.336	1.593	3	30		CDEFRN
C[C@@H]1C(=O)C=C2[C@]13CC(=O)O[C@H](C3)[C@@H](C)[C@@]2(C)CO	ZINC000040430199	174259954	/nfs/dbraw/zinc/25/99/54/174259954.db2.gz	OZYHJADBOXHPLS-LVSZHXFLSA-N	0	0	264.321	1.472	1	30	biogenic,in-vitro	CDEFRN
O=C(CC(=O)NCCNc1cccc2ccccc21)NO	ZINC000040576713	174341926	/nfs/dbraw/zinc/34/19/26/174341926.db2.gz	IZALZSOMVBBDTI-UHFFFAOYSA-N	0	0	287.319	1.263	1	30		CDEFRN
CC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=CC1=O	ZINC000071295475	176112293	/nfs/dbraw/zinc/11/22/93/176112293.db2.gz	IRSBJHKEWHQTNC-OLZOCXBDSA-N	0	0	256.298	1.462	1	30		CDEFRN
C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	ZINC000033955567	560087674	/nfs/dbraw/zinc/08/76/74/560087674.db2.gz	LLPYDSMSNNUQCD-XBYDQYMBSA-N	0	0	266.337	1.572	1	30	biogenic	CDEFRN
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@H]21)[C@H]43	ZINC000014586976	571712983	/nfs/dbraw/zinc/71/29/83/571712983.db2.gz	CJZUKWREGMGONS-XDYICZGBSA-N	0	0	260.289	1.614	1	30	endogenous,in-man	CDEFRN
C=C[C@H]1C[C@@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	ZINC000100775793	571821034	/nfs/dbraw/zinc/82/10/34/571821034.db2.gz	MATQAMIEUDKYBO-VZJVUDMVSA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
C[C@@]12C[C@@H](NC(NC#N)=N1)c1cc(Cl)ccc1O2	ZINC000103175308	185813621	/nfs/dbraw/zinc/81/36/21/185813621.db2.gz	CHBOCPVISOIXBY-BXKDBHETSA-N	0	0	262.700	1.910	1	30		CDEFRN
COC(=O)N[C@H](c1ccccc1)[C@@H](C#N)C(=O)OC	ZINC000007992484	170312723	/nfs/dbraw/zinc/31/27/23/170312723.db2.gz	JTJGABOYGFEXJN-GHMZBOCLSA-N	0	0	262.265	1.396	1	30		CDEFRN
C=CCn1c(=O)c2nc(CC)[nH]c2n(CCCC)c1=O	ZINC000013553787	170561136	/nfs/dbraw/zinc/56/11/36/170561136.db2.gz	OFDAGTNNTLWADD-UHFFFAOYSA-N	0	0	276.340	1.435	1	30		CDEFRN
COc1ccccc1-c1ccc(C(=O)N=C(N)N)o1	ZINC000013642635	170571872	/nfs/dbraw/zinc/57/18/72/170571872.db2.gz	YYDRXURXUXPSGT-UHFFFAOYSA-N	0	0	259.265	1.369	1	30		CDEFRN
Cc1cn(Cc2ccc(CCC#N)cc2)c(=O)[nH]c1=O	ZINC000028473125	171559524	/nfs/dbraw/zinc/55/95/24/171559524.db2.gz	RJGDAEZGHFNQQE-UHFFFAOYSA-N	0	0	269.304	1.350	1	30		CDEFRN
COc1ccc(OC)c2c1C(=O)C=C([S@@](C)=O)C2=O	ZINC000095592348	185013897	/nfs/dbraw/zinc/01/38/97/185013897.db2.gz	LQRFLPJRSIXNRJ-IBGZPJMESA-N	0	0	280.301	1.345	1	30		CDEFRN
N#Cc1cnc(C(N)=O)c(NCc2ccc(Cl)cc2)n1	ZINC000095593120	185014502	/nfs/dbraw/zinc/01/45/02/185014502.db2.gz	BGOLBDSWAFTSPX-UHFFFAOYSA-N	0	0	287.710	1.713	1	30		CDEFRN
C=CCN1CCN(c2nc3ncccc3cc2C#N)CC1	ZINC000028387380	136464711	/nfs/dbraw/zinc/46/47/11/136464711.db2.gz	FKVCNNHUDPBWCT-UHFFFAOYSA-N	0	0	279.347	1.809	1	30		CDEFRN
C[C@H](CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/[O-]	ZINC000005751161	170137139	/nfs/dbraw/zinc/13/71/39/170137139.db2.gz	PQQFMAKVKNKKRI-LLVKDONJSA-O	0	0	254.354	1.920	1	30		CDEFRN
COC1=C(N)C(=O)c2c(ccnc2-c2ccccc2)C1=O	ZINC000029550410	171602677	/nfs/dbraw/zinc/60/26/77/171602677.db2.gz	GVEBURUYAUZPNF-UHFFFAOYSA-N	0	0	280.283	1.944	1	30		CDEFRN
NS(=O)(=O)c1cccc(C#Cc2cccc(F)c2)c1	ZINC000072124925	176320401	/nfs/dbraw/zinc/32/04/01/176320401.db2.gz	MDKUJRWFTKRVGI-UHFFFAOYSA-N	0	0	275.304	1.873	1	30		CDEFRN
CC1CC(=O)C(=O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@]12O	ZINC000014783266	560226228	/nfs/dbraw/zinc/22/62/28/560226228.db2.gz	NYNFUJAJEKSDTJ-UEEZHKSASA-N	0	0	268.353	1.185	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CCC(=C)[C@]21O	ZINC000015056172	571729466	/nfs/dbraw/zinc/72/94/66/571729466.db2.gz	CFUWPZZLCJXNSQ-OBORUHMCSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
Cc1ccc(/C(=N\NC(N)=S)c2ccccn2)cc1	ZINC000095594177	185014263	/nfs/dbraw/zinc/01/42/63/185014263.db2.gz	KMIWLEQWHCJESK-GHRIWEEISA-N	0	0	270.361	1.976	1	30		CDEFRN
Cc1ccc(C2=C3CS(=O)(=O)OC[C@]3(C)OC2=O)cc1	ZINC000169343892	188659983	/nfs/dbraw/zinc/65/99/83/188659983.db2.gz	BZLODSAURQMJTR-AWEZNQCLSA-N	0	0	294.328	1.424	1	30		CDEFRN
C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@H]12	ZINC000005480234	170103666	/nfs/dbraw/zinc/10/36/66/170103666.db2.gz	KNEQPJSDSYNUHP-RFPYWGSLSA-N	0	0	264.321	1.492	1	30	in-vitro	CDEFRN
O=C(CC(=O)NCc1cccc(-c2ccccc2)c1)NO	ZINC000035276466	172096404	/nfs/dbraw/zinc/09/64/04/172096404.db2.gz	FKVBZDLUQPPZNE-UHFFFAOYSA-N	0	0	284.315	1.865	1	30	in-vivo	CDEFRN
C/C=C/C(=O)C1=C(OC)O[C@](C)(/C=C/C=C/[C@@H](C)O)C1=O	ZINC000044360018	175167235	/nfs/dbraw/zinc/16/72/35/175167235.db2.gz	SDJFAZYNJXZUJT-CWDPGWFBSA-N	0	0	292.331	1.841	1	30	in-vivo	CDEFRN
C=CCOS(=O)(=O)OC/C=C/SCC=C	ZINC000070455098	560047606	/nfs/dbraw/zinc/04/76/06/560047606.db2.gz	LRKSHTQJEZSHGG-WEVVVXLNSA-N	0	0	250.341	1.883	1	30	endogenous,in-man	CDEFRN
C=C[C@@]1(O)C[C@@H](O)[C@@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@@H]1C	ZINC000095912213	560057553	/nfs/dbraw/zinc/05/75/53/560057553.db2.gz	WAYHXKJRUQBYON-GXQKSWCCSA-N	0	0	282.380	1.900	1	30	biogenic,in-vitro	CDEFRN
C=C1C[C@H](O)[C@H]2[C@H](OC(=O)[C@H]2C)[C@@H]2[C@@H](C)C(=O)C[C@H]12	ZINC000257371767	571859249	/nfs/dbraw/zinc/85/92/49/571859249.db2.gz	ZAPNUFCAIXITRW-VXKHTLSXSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C=C(CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1	ZINC000013377692	574413221	/nfs/dbraw/zinc/41/32/21/574413221.db2.gz	DIVJRNQAZRYCIO-OSFYFWSMSA-N	0	0	272.385	1.367	1	30	endogenous,in-man	CDEFRN
O=CO/N=C1\c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000095595842	185015458	/nfs/dbraw/zinc/01/54/58/185015458.db2.gz	DSCUKLZBKZISKU-NBVRZTHBSA-N	0	0	291.266	1.625	1	30		CDEFRN
C=C[C@H]1CC[C@]2(O)[C@@]3(O)C=C[C@@H](O)C[C@@]3(O)C[C@@]2(C=C)C1	ZINC000169370810	188661185	/nfs/dbraw/zinc/66/11/85/188661185.db2.gz	PTICJLVVHGYEPQ-XXJXLTMMSA-N	0	0	292.375	1.063	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12	ZINC000013585411	170566045	/nfs/dbraw/zinc/56/60/45/170566045.db2.gz	IQFFYNSHANWLIR-FJKOOJNLSA-N	0	0	260.289	1.551	1	30	biogenic,in-vivo	CDEFRN
COc1ccc(OC)c2c1C(=O)C=C([C@@H](C)O)C2=O	ZINC000026485264	171487681	/nfs/dbraw/zinc/48/76/81/171487681.db2.gz	ICLQMDYRRGIFRS-SSDOTTSWSA-N	0	0	262.261	1.390	1	30		CDEFRN
Cc1cc(C)n(N2C(=O)c3ccccc3C2=O)c(=O)c1C#N	ZINC000072118362	176319333	/nfs/dbraw/zinc/31/93/33/176319333.db2.gz	YDSBJDXTSCPTLV-UHFFFAOYSA-N	0	0	293.282	1.269	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12	ZINC000005766683	560203150	/nfs/dbraw/zinc/20/31/50/560203150.db2.gz	QPXLDBMZJNDASA-PWXJCGIASA-N	0	0	262.305	1.535	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	ZINC000014500939	560222008	/nfs/dbraw/zinc/22/20/08/560222008.db2.gz	ZVLOPMNVFLSSAA-SWBUGFQSSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](O)CC[C@](C)(O)[C@H]21	ZINC000015057757	571729622	/nfs/dbraw/zinc/72/96/22/571729622.db2.gz	LVABKRFKENTQBT-SONOJGRGSA-N	0	0	266.337	1.406	1	30	endogenous,in-man	CDEFRN
C=CCCCCC[C@H](O)[C@@H](O)CC#CC#C[C@@H](O)C=C	ZINC000013893847	571704236	/nfs/dbraw/zinc/70/42/36/571704236.db2.gz	WNVDKDQMWFSCPI-ULQDDVLXSA-N	0	0	276.376	1.789	1	30	endogenous,in-man	CDEFRN
CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(C)c2C)C1=O	ZINC000095588541	185011778	/nfs/dbraw/zinc/01/17/78/185011778.db2.gz	YCHGNEQMLQYDBA-MDWZMJQESA-N	0	0	288.347	1.992	1	30		CDEFRN
C[C@@H]1CCC(=O)[C@@H](C)[C@@H]2C(=O)C(C(C)(C)O)=C[C@]21O	ZINC000084713493	178919742	/nfs/dbraw/zinc/91/97/42/178919742.db2.gz	WTUUXOKSFWSVCT-YGDJUROISA-N	0	0	266.337	1.249	1	30		CDEFRN
C[C@@H]1C(=O)C2=C(C[C@@](C)(CO)C2)[C@](C)(O)C12CC2	ZINC000038313921	290829785	/nfs/dbraw/zinc/82/97/85/290829785.db2.gz	YGFFPRMOBZCYOE-IIMNLJJBSA-N	0	0	250.338	1.825	1	30	biogenic,in-vitro	CDEFRN
C/C(=N\NC(=S)N1CCCCCC1)c1cccc[n+]1[O-]	ZINC000005496044	170104354	/nfs/dbraw/zinc/10/43/54/170104354.db2.gz	QHUHDNIUDOEKGY-NTCAYCPXSA-N	0	0	292.408	1.795	1	30		CDEFRN
C[C@H]1S/C(=N/c2nnc(-c3ccccc3)o2)NC1=O	ZINC000006487770	170205485	/nfs/dbraw/zinc/20/54/85/170205485.db2.gz	OQZPIHYCHYGSJS-SSDOTTSWSA-N	0	0	274.305	1.976	1	30		CDEFRN
C=CCNC(=O)Nc1c[nH]c2ccc(F)cc2c1=O	ZINC000006748335	170239864	/nfs/dbraw/zinc/23/98/64/170239864.db2.gz	CTLOFBHIFVHTSF-UHFFFAOYSA-N	0	0	261.256	1.975	1	30		CDEFRN
O=C(NO)[C@H]1COC(c2ccc(OC(F)(F)F)cc2)=N1	ZINC000013474883	170554347	/nfs/dbraw/zinc/55/43/47/170554347.db2.gz	XVBNJCBVZHHANI-MRVPVSSYSA-N	0	0	290.197	1.236	1	30		CDEFRN
CC#CCCn1ncc2c1ncc(C(=O)NCCC)c2N	ZINC000026575527	171492645	/nfs/dbraw/zinc/49/26/45/171492645.db2.gz	ACDHPPFWSPYZTH-UHFFFAOYSA-N	0	0	285.351	1.567	1	30		CDEFRN
C=CCn1cc(CN2C(=O)c3ccccc3C2=O)nn1	ZINC000029127935	171587408	/nfs/dbraw/zinc/58/74/08/171587408.db2.gz	QRFCRCIXNKXZQD-UHFFFAOYSA-N	0	0	268.276	1.260	1	30		CDEFRN
COC(=O)C#C[C@H](O/C=C/C(=O)OC)C(C)(C)C	ZINC000049069414	522745768	/nfs/dbraw/zinc/74/57/68/522745768.db2.gz	GLIULNJTXUROMD-DDXVTDLHSA-N	0	0	254.282	1.281	1	30		CDEFRN
CC(=O)NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O	ZINC000095602966	185015134	/nfs/dbraw/zinc/01/51/34/185015134.db2.gz	KJDFEXMMIOTILQ-UHFFFAOYSA-N	0	0	293.282	1.543	1	30		CDEFRN
C/C(=N\NC(N)=S)[C@@H](C)Oc1ccc(F)cc1	ZINC000103271176	185824132	/nfs/dbraw/zinc/82/41/32/185824132.db2.gz	TUWOSXFKXVXAHS-WPIAHNSYSA-N	0	0	255.318	1.802	1	30		CDEFRN
C[C@@]12C=CC=C3CO[C@@H](C4=C(C1)C(=O)C=CC4=O)[C@H]32	ZINC000085836977	290831376	/nfs/dbraw/zinc/83/13/76/290831376.db2.gz	FFYSUPXTAIBNCU-HRCADAONSA-N	0	0	254.285	1.912	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]12	ZINC000105113580	186042629	/nfs/dbraw/zinc/04/26/29/186042629.db2.gz	ZVLOPMNVFLSSAA-AAQDCDBASA-N	0	0	262.305	1.246	1	30		CDEFRN
O=C1C=C2C[C@]3(O)COc4cc(O)ccc4C3=C2CC1=O	ZINC000009302292	170370682	/nfs/dbraw/zinc/37/06/82/170370682.db2.gz	MLWIYODOURBGPI-INIZCTEOSA-N	0	0	284.267	1.624	1	30		CDEFRN
NNC(=S)[C@]1(c2cccnc2)CCCC[S@@]1=O	ZINC000013651016	170573849	/nfs/dbraw/zinc/57/38/49/170573849.db2.gz	MMRIWUCGOFDKRH-PIGZYNQJSA-N	0	0	269.395	1.412	1	30		CDEFRN
CS(=O)(=O)c1cccc(C#Cc2ccccn2)c1	ZINC000029123897	171586807	/nfs/dbraw/zinc/58/68/07/171586807.db2.gz	HEAFZXABQFXKMB-UHFFFAOYSA-N	0	0	257.314	1.885	1	30		CDEFRN
Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N	ZINC000040423713	174258278	/nfs/dbraw/zinc/25/82/78/174258278.db2.gz	FENAMOYSVKRFJD-UHFFFAOYSA-N	0	0	278.699	1.717	1	30		CDEFRN
CC(C)=C1C(=O)O[C@@H]2C[C@@H](C)[C@]3(O)C=CC(=O)[C@@H]3C[C@H]12	ZINC000040835393	174418070	/nfs/dbraw/zinc/41/80/70/174418070.db2.gz	QMFRSSALBDGNOE-NYIRASJQSA-N	0	0	276.332	1.781	1	30		CDEFRN
C=CCOC(=O)N1Cc2cnnn2-c2ccccc2C1	ZINC000061924058	518975940	/nfs/dbraw/zinc/97/59/40/518975940.db2.gz	YGLJRUFBIHEUNG-UHFFFAOYSA-N	0	0	270.292	1.906	3	30		CDEFRN
CCOc1nc(C(=O)NCc2ccncc2)cc(N)c1C#N	ZINC000063298519	521601444	/nfs/dbraw/zinc/60/14/44/521601444.db2.gz	GPVFWBNYDOWIIQ-UHFFFAOYSA-N	0	0	297.318	1.259	1	30		CDEFRN
NC(=S)N/N=C1\CCSc2ccc([N+](=O)[O-])cc21	ZINC000084727029	178921711	/nfs/dbraw/zinc/92/17/11/178921711.db2.gz	HLQINIDBYFCJAK-XYOKQWHBSA-N	0	0	282.350	1.628	1	30		CDEFRN
C[C@@H](NC1=NC(=O)N(C)C(=O)/C1=N\O)c1ccccc1	ZINC000102418835	185776551	/nfs/dbraw/zinc/77/65/51/185776551.db2.gz	PIQPBDQJAIZNDS-GUVSKROPSA-N	0	0	274.280	1.158	1	30		CDEFRN
O=C1CCCN1CC#Cc1ncnc2ccsc21	ZINC000585145334	358211886	/nfs/dbraw/zinc/21/18/86/358211886.db2.gz	NYIWDCNUURAAIK-UHFFFAOYSA-N	0	0	257.318	1.665	2	30		CDEFRN
O=C1C=C(c2ccc[n+]([O-])c2)S(=O)(=O)c2ccccc21	ZINC000027188317	171509497	/nfs/dbraw/zinc/50/94/97/171509497.db2.gz	YKWJMMLEICAOCE-UHFFFAOYSA-N	0	0	287.296	1.331	1	30		CDEFRN
NS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1	ZINC000029124035	171586621	/nfs/dbraw/zinc/58/66/21/171586621.db2.gz	GZRBQSAJFPOMOT-UHFFFAOYSA-N	0	0	258.302	1.129	1	30	in-vivo	CDEFRN
NC(N)=NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1	ZINC000045230292	175334029	/nfs/dbraw/zinc/33/40/29/175334029.db2.gz	ZHQRXXFOCKGXRV-UHFFFAOYSA-N	0	0	257.637	1.054	1	30		CDEFRN
Clc1cc(C=NNC2=NCCN2)cc(Cl)n1	ZINC000061688118	526924860	/nfs/dbraw/zinc/92/48/60/526924860.db2.gz	CLJRHBJTNCVLCV-RZNTYIFUSA-N	0	0	258.112	1.271	3	30		CDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@H]12	ZINC000014497902	571710988	/nfs/dbraw/zinc/71/09/88/571710988.db2.gz	QPXLDBMZJNDASA-XECBFPEOSA-N	0	0	262.305	1.535	1	30	endogenous,in-man	CDEFRN
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@@H]21)[C@@H]43	ZINC000169664690	571852278	/nfs/dbraw/zinc/85/22/78/571852278.db2.gz	CJZUKWREGMGONS-CKRXIKOQSA-N	0	0	260.289	1.614	1	30	endogenous,in-man	CDEFRN
C/C(=N\NC(N)=S)[C@H](C)Oc1ccc([N+](=O)[O-])cc1	ZINC000103271167	185823816	/nfs/dbraw/zinc/82/38/16/185823816.db2.gz	MDENCHIATQUVIS-MTDSNMTDSA-N	0	0	282.325	1.571	1	30		CDEFRN
COC(=O)N[C@@H](c1ccccc1)[C@H](C#N)C(=O)OC	ZINC000007992485	170312679	/nfs/dbraw/zinc/31/26/79/170312679.db2.gz	JTJGABOYGFEXJN-QWRGUYRKSA-N	0	0	262.265	1.396	1	30		CDEFRN
O=[N+]([O-])N=C1NCCCN1Cc1ccc(Cl)nc1	ZINC000034022223	171829590	/nfs/dbraw/zinc/82/95/90/171829590.db2.gz	XZODFQRTNMIPJZ-UHFFFAOYSA-N	0	0	269.692	1.078	1	30		CDEFRN
CC(C)C[C@@H](C(=O)NO)C(=O)NC1Cc2ccccc2C1	ZINC000035275048	172095971	/nfs/dbraw/zinc/09/59/71/172095971.db2.gz	BFRPSBATVVQKHH-CQSZACIVSA-N	0	0	290.363	1.438	1	30		CDEFRN
NS(=O)(=O)c1ccc(C/N=C/c2ccc(O)cc2)cc1	ZINC000045245096	175336270	/nfs/dbraw/zinc/33/62/70/175336270.db2.gz	IIGZDWCFZBLSSI-CXUHLZMHSA-N	0	0	290.344	1.659	1	30		CDEFRN
CC(C)COc1ncccc1/C(=N/O)n1ccnc1	ZINC000072102132	176315785	/nfs/dbraw/zinc/31/57/85/176315785.db2.gz	QPXZSBVZIFLCDS-VBKFSLOCSA-N	0	0	260.297	1.997	1	30		CDEFRN
O=C(CCCCCONC(=O)Nc1ccc(F)cc1)NO	ZINC000095595857	185015102	/nfs/dbraw/zinc/01/51/02/185015102.db2.gz	VCSVLHLRETUNCH-UHFFFAOYSA-N	0	0	299.302	1.945	1	30		CDEFRN
CC1=C2[C@H](CC1=O)[C@@H](C)C[C@H]1OC(=O)[C@H](C)[C@H]1[C@@H]2O	ZINC000006038016	290825006	/nfs/dbraw/zinc/82/50/06/290825006.db2.gz	BFWXQSLJSDLIAA-IHVHESTJSA-N	0	0	264.321	1.470	1	30	biogenic,in-vitro	CDEFRN
CCOC(=O)[C@@H](Sc1ncc(C#N)c(N)n1)C(C)C	ZINC000000415286	169634810	/nfs/dbraw/zinc/63/48/10/169634810.db2.gz	WKUKAYUIRIZZPI-VIFPVBQESA-N	0	0	280.353	1.610	3	30		CDEFRN
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccco1	ZINC000001860305	169760724	/nfs/dbraw/zinc/76/07/24/169760724.db2.gz	HATJQKCDDMXVDT-XNTDXEJSSA-N	0	0	268.276	1.637	1	30		CDEFRN
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H]1O	ZINC000031861917	171650735	/nfs/dbraw/zinc/65/07/35/171650735.db2.gz	ZEZFRBHOAWDOET-KPTTVTOMSA-N	0	0	266.337	1.813	1	30		CDEFRN
C#Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21	ZINC000036270523	172564951	/nfs/dbraw/zinc/56/49/51/172564951.db2.gz	NJEJBZZKHLSYTJ-NSHDSACASA-N	0	0	280.249	1.787	1	30		CDEFRN
C=C1[C@@H](C)CN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO	ZINC000061943336	518667657	/nfs/dbraw/zinc/66/76/57/518667657.db2.gz	FRVMWYYPMJAJKS-GXSJLCMTSA-N	0	0	261.387	1.374	3	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@H](C)O)=CC[C@H]12	ZINC000238769934	534448716	/nfs/dbraw/zinc/44/87/16/534448716.db2.gz	TVKYSIIBPQZNFW-PWHOCRISSA-N	0	0	266.337	1.572	1	30		CDEFRN
CC[C@@H]1O[C@@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	ZINC000014884851	571727052	/nfs/dbraw/zinc/72/70/52/571727052.db2.gz	FRIBCHAVILXSND-JXPDKPABSA-N	0	0	274.272	1.829	1	30	endogenous,in-man	CDEFRN
O=[N+]([O-])c1cccc(C#Cc2nnn3c2CCCC3)c1	ZINC000096908065	185127506	/nfs/dbraw/zinc/12/75/06/185127506.db2.gz	CKUUDRQLINGOOM-UHFFFAOYSA-N	0	0	268.276	1.922	1	30		CDEFRN
O=[N+]([O-])/N=C1\OCC[C@H]1Cc1ccc(Cl)nc1	ZINC000103192794	185815277	/nfs/dbraw/zinc/81/52/77/185815277.db2.gz	JQONSHDGWOXKDJ-JPPCOQANSA-N	0	0	255.661	1.904	1	30		CDEFRN
NC(=O)c1cccc2c1O/C(=C\c1cc(O)ccc1O)C2=O	ZINC000169348808	188660242	/nfs/dbraw/zinc/66/02/42/188660242.db2.gz	OCFXNBBOIIKDFP-QPEQYQDCSA-N	0	0	297.266	1.813	1	30		CDEFRN
O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1O	ZINC000084710451	135034287	/nfs/dbraw/zinc/03/42/87/135034287.db2.gz	HXRJLYQLUFXROP-UHFFFAOYSA-N	0	0	298.298	1.662	1	30		CDEFRN
C=C1C(=O)C[C@H]2C(=O)[C@](C)(O)CCC=C(C)C(=O)C[C@@H]12	ZINC000005831602	170145057	/nfs/dbraw/zinc/14/50/57/170145057.db2.gz	NGDGGQBNWUIJEF-QAJOPUKQSA-N	0	0	276.332	1.767	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)C[C@H]12	ZINC000006038023	170170493	/nfs/dbraw/zinc/17/04/93/170170493.db2.gz	HSNYUOAAQCCKRP-UGKIOTTESA-N	0	0	264.321	1.470	1	30	in-vitro	CDEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cnccc2=O)[C@@H]1O	ZINC000027555968	171521129	/nfs/dbraw/zinc/52/11/29/171521129.db2.gz	SUKBRBMBAABVIV-CABCVRRESA-N	0	0	297.314	1.236	1	30		CDEFRN
NC(N=O)NN=Cc1c(Cl)cccc1[N+](=O)[O-]	ZINC000040475023	174282269	/nfs/dbraw/zinc/28/22/69/174282269.db2.gz	OYHJXHILNUZEDN-NYYWCZLTSA-N	0	0	257.637	1.085	1	30		CDEFRN
COC[C@H](C)N/C(=N\O)c1cccnc1OCC(C)C	ZINC000072101488	176315934	/nfs/dbraw/zinc/31/59/34/176315934.db2.gz	DTPAYEWTBNDGLR-NSHDSACASA-N	0	0	281.356	1.877	1	30		CDEFRN
O=C1NCCc2nc(C#Cc3ccccc3)sc21	ZINC000072315046	176368693	/nfs/dbraw/zinc/36/86/93/176368693.db2.gz	WZLVLKNPYINXHX-UHFFFAOYSA-N	0	0	254.314	1.829	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@H](C)[C@H]12	ZINC000254169501	333185987	/nfs/dbraw/zinc/18/59/87/333185987.db2.gz	YGMIBVIKXJJQQJ-XMWOZEQCSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
C=C(C)[C@@H](O)Cc1c(O)cc(O)c(C(C)=O)c1OC	ZINC000014819109	560226696	/nfs/dbraw/zinc/22/66/96/560226696.db2.gz	SWKMOSGQUUWFRB-JTQLQIEISA-N	0	0	266.293	1.789	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@H]12	ZINC000015056013	571729539	/nfs/dbraw/zinc/72/95/39/571729539.db2.gz	VRHFGDDYTIJYIX-MMRBFQBLSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C=C[C@@H]1C[C@@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	ZINC000230071924	571852779	/nfs/dbraw/zinc/85/27/79/571852779.db2.gz	MATQAMIEUDKYBO-DGFSRKRXSA-N	0	0	264.321	1.575	1	30	endogenous,in-man	CDEFRN
N#Cc1cnc(C(N)=O)c(NCc2cccc(Cl)c2)n1	ZINC000095594122	185013532	/nfs/dbraw/zinc/01/35/32/185013532.db2.gz	WFVRILKOSKDYCG-UHFFFAOYSA-N	0	0	287.710	1.713	1	30		CDEFRN
Cn1cccc1C(=O)NCc1ccc(C(=O)NO)s1	ZINC000096933272	185132052	/nfs/dbraw/zinc/13/20/52/185132052.db2.gz	HARZCYIDFDWVOI-UHFFFAOYSA-N	0	0	279.321	1.136	1	30		CDEFRN
C=CCCCCC(=O)N[C@H]1CN(C(=O)CCCC=C)C1=O	ZINC000169325302	188658703	/nfs/dbraw/zinc/65/87/03/188658703.db2.gz	YKLUESUCWBMDKS-ZDUSSCGKSA-N	0	0	292.379	1.943	1	30		CDEFRN
COC(=O)[C@@]12C=CC(=O)[C@H]3C[C@@H]([C@@H](C(C)C)C1)[C@]32OC	ZINC000005733566	170134937	/nfs/dbraw/zinc/13/49/37/170134937.db2.gz	ICECGOWDKVFHTF-LKWSVKKZSA-N	0	0	278.348	1.982	1	30		CDEFRN
N#Cc1c(N)nc2n[nH]c(N)c2c1-c1ccccc1	ZINC000005974722	170164837	/nfs/dbraw/zinc/16/48/37/170164837.db2.gz	CLVVBNMTYMKNAP-UHFFFAOYSA-N	0	0	250.265	1.661	1	30		CDEFRN
CN(C)c1c(/C=C/C(=O)c2ccccc2)cnn(C)c1=O	ZINC000028568893	171564148	/nfs/dbraw/zinc/56/41/48/171564148.db2.gz	IKCNFZJTRSJIQJ-MDZDMXLPSA-N	0	0	283.331	1.742	1	30		CDEFRN
CO[C@@]12[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@]1(CO)CC[C@H]2O	ZINC000040575467	174341430	/nfs/dbraw/zinc/34/14/30/174341430.db2.gz	AGOSTXQIBMVBEZ-XMEMRUQMSA-N	0	0	282.380	1.649	1	30		CDEFRN
COC(=O)N=C1N[C@H]2C=CC(C(=O)c3ccccc3)=C[C@@H]2N1	ZINC000029318290	517996427	/nfs/dbraw/zinc/99/64/27/517996427.db2.gz	JDAQAJZGRORFPQ-STQMWFEESA-N	0	0	297.314	1.418	1	30		CDEFRN
CC1(C)C=CC(=O)[C@@]23C(=O)O[C@@H]4OCC(=CC[C@H]21)[C@H]43	ZINC000014586978	571712798	/nfs/dbraw/zinc/71/27/98/571712798.db2.gz	CJZUKWREGMGONS-LIBKGXAOSA-N	0	0	260.289	1.614	1	30	endogenous,in-man	CDEFRN
CC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000095587668	185011934	/nfs/dbraw/zinc/01/19/34/185011934.db2.gz	LEWRTVJGJKPUPC-HXUWFJFHSA-N	0	0	294.328	1.735	1	30		CDEFRN
C=C1C(=O)O[C@H]2C=C([C@@H](O)C[C@@H](C)O)[C@@H](C)CC[C@@H]12	ZINC000016955909	290674780	/nfs/dbraw/zinc/67/47/80/290674780.db2.gz	VIFBXKZSTOPKMA-CLLIJAQVSA-N	0	0	266.337	1.572	1	30	biogenic	CDEFRN
CCOC(=O)c1cn(C2=CC(=O)c3ccccc3C2=O)nn1	ZINC000084616466	178904829	/nfs/dbraw/zinc/90/48/29/178904829.db2.gz	GMJCQWVIXYTWNV-UHFFFAOYSA-N	0	0	297.270	1.375	1	30		CDEFRN
C/C(=N\NC(N)=S)c1ccc(-n2ccnc2)cc1	ZINC000004864487	170032723	/nfs/dbraw/zinc/03/27/23/170032723.db2.gz	ZOILVMKKLKIFCL-OQLLNIDSSA-N	0	0	259.338	1.430	3	30		CDEFRN
COC(=O)N=C1NCC(c2ccccc2Cl)CN1	ZINC000027757394	171531974	/nfs/dbraw/zinc/53/19/74/171531974.db2.gz	FUUDDYOMUSUIQA-UHFFFAOYSA-N	0	0	267.716	1.943	1	30		CDEFRN
CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	ZINC000040379019	174249599	/nfs/dbraw/zinc/24/95/99/174249599.db2.gz	SNIFBMIPCYBVSS-LMVZTGKYSA-N	0	0	262.305	1.392	1	30	in-vitro	CDEFRN
C=C(CO)[C@]1(O)CC[C@@]2(C)C[C@@H](O)CC(=C)[C@@H]2C1	ZINC000040391349	174252304	/nfs/dbraw/zinc/25/23/04/174252304.db2.gz	FWFIRFWQECUTFI-AJNGGQMLSA-N	0	0	252.354	1.783	1	30		CDEFRN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	ZINC000014500942	560221989	/nfs/dbraw/zinc/22/19/89/560221989.db2.gz	ZVLOPMNVFLSSAA-YYLUNNCBSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
C=C1[C@H](O)C[C@@H]2[C@H]1[C@@H]1OC(=O)[C@@H](C)[C@@H]1[C@@H](O)C[C@@H]2C	ZINC000100776960	571823062	/nfs/dbraw/zinc/82/30/62/571823062.db2.gz	IBIJTDJAWRYXRF-UGRNJJEXSA-N	0	0	266.337	1.118	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CCC(=C)[C@@]21O	ZINC000256408140	571857370	/nfs/dbraw/zinc/85/73/70/571857370.db2.gz	CFUWPZZLCJXNSQ-BUONHZGMSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
CCOC(=O)c1cn(C[C@H]2CO2)c2ccc(F)cc2c1=O	ZINC000096909066	185128104	/nfs/dbraw/zinc/12/81/04/185128104.db2.gz	NDJZCUCMBZYPEB-JTQLQIEISA-N	0	0	291.278	1.716	1	30		CDEFRN
CC1=CC(=O)C2=C(C)C[C@@H](O)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12	ZINC000105297979	186050091	/nfs/dbraw/zinc/05/00/91/186050091.db2.gz	YMUOZXZDDBRJEP-YWIKUWRNSA-N	0	0	262.305	1.390	1	30		CDEFRN
C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1F	ZINC000004985397	170049053	/nfs/dbraw/zinc/04/90/53/170049053.db2.gz	ULFGVMXZKMCIBM-UHFFFAOYSA-N	0	0	296.309	1.762	3	30		CDEFRN
CCOC(=O)C(=O)Nc1cc(N(C)C)ccc1C#N	ZINC000027848739	171533781	/nfs/dbraw/zinc/53/37/81/171533781.db2.gz	XBROBAOMOVHXAH-UHFFFAOYSA-N	0	0	261.281	1.126	1	30		CDEFRN
N#Cc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1	ZINC000028528734	171563145	/nfs/dbraw/zinc/56/31/45/171563145.db2.gz	CMJKPYFVGQXQCW-UHFFFAOYSA-N	0	0	273.259	1.468	1	30		CDEFRN
C=C1C(=O)O[C@H]2[C@H]3[C@@]4(C)C[C@H](O4)[C@]3(O)C(=C)CC[C@@H]12	ZINC000040392994	174252335	/nfs/dbraw/zinc/25/23/35/174252335.db2.gz	UTQNDJBAYYDNTJ-MDFWMIKMSA-N	0	0	262.305	1.343	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1[C@H]1C[C@@]1(C)[C@@H]1CC(=O)[C@H](C)[C@]21O	ZINC000042887777	174902012	/nfs/dbraw/zinc/90/20/12/174902012.db2.gz	RBVWZZVWXSRAIP-MNFJMAJKSA-N	0	0	262.305	1.080	1	30	biogenic	CDEFRN
CCc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1	ZINC000045253602	175336898	/nfs/dbraw/zinc/33/68/98/175336898.db2.gz	PAYQGGFGXZXZHC-UHFFFAOYSA-N	0	0	279.303	1.934	1	30		CDEFRN
N#Cc1c(N)c(C(=O)Nc2ccc(O)cc2)n2c1CCC2	ZINC000045254389	175336926	/nfs/dbraw/zinc/33/69/26/175336926.db2.gz	BWRWWRIEYJPUMG-UHFFFAOYSA-N	0	0	282.303	1.846	1	30		CDEFRN
N/C(=N\O)c1cccnc1OCc1cccc(F)c1	ZINC000072180173	176334694	/nfs/dbraw/zinc/33/46/94/176334694.db2.gz	DLUMNKIYCWXDIZ-UHFFFAOYSA-N	0	0	261.256	1.894	1	30		CDEFRN
CC[C@@H]1O[C@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	ZINC000014884855	571726945	/nfs/dbraw/zinc/72/69/45/571726945.db2.gz	FRIBCHAVILXSND-WTOLDRAOSA-N	0	0	274.272	1.829	1	30	endogenous,in-man	CDEFRN
CC[C@H]1O[C@@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	ZINC000014884853	571727094	/nfs/dbraw/zinc/72/70/94/571727094.db2.gz	FRIBCHAVILXSND-XCFRLPKDSA-N	0	0	274.272	1.829	1	30	endogenous,in-man	CDEFRN
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C)[C@@H](O)[C@@H](O)C[C@H]2CO	ZINC000100771984	571814863	/nfs/dbraw/zinc/81/48/63/571814863.db2.gz	NPIIWZCGVADPIE-GXYBRJDSSA-N	0	0	254.370	1.719	1	30	endogenous,in-man	CDEFRN
O=C(C[C@H](O)c1cc(Cl)cc(Cl)c1O)NO	ZINC000096931661	185131878	/nfs/dbraw/zinc/13/18/78/185131878.db2.gz	JUEDDYGDNNQQSN-ZETCQYMHSA-N	0	0	266.080	1.628	1	30		CDEFRN
N#C[C@@H]1CCC[C@@H]1Nc1ncnc2c1cc[nH]c2=O	ZINC000096935531	185133235	/nfs/dbraw/zinc/13/32/35/185133235.db2.gz	RSGDPBGFGVDKNP-WPRPVWTQSA-N	0	0	255.281	1.422	1	30		CDEFRN
O=C1CC(=O)[C@H](n2cncn2)[C@H](c2ccc3c(c2)OCO3)C1	ZINC000101653151	185752687	/nfs/dbraw/zinc/75/26/87/185752687.db2.gz	NKLXQSXGCPFUTE-XHDPSFHLSA-N	0	0	299.286	1.746	1	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)[C@@H]3[C@@H](C)CC[C@@H]12	ZINC000085493138	290819772	/nfs/dbraw/zinc/81/97/72/290819772.db2.gz	WMKHBRYARYNFOY-VMDABNKWSA-N	0	0	262.305	1.248	1	30	biogenic,in-vitro	CDEFRN
CCCC#Cc1c2ccccc2n2c1C(=O)NC[C@@H](O)C2	ZINC000169352573	188660702	/nfs/dbraw/zinc/66/07/02/188660702.db2.gz	SAESSZXHSCMJBL-GFCCVEGCSA-N	0	0	282.343	1.897	1	30		CDEFRN
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(C)CC1=O	ZINC000005757734	170137640	/nfs/dbraw/zinc/13/76/40/170137640.db2.gz	BURHPZJXARNGQY-LACSLYJWSA-N	0	0	264.321	1.219	1	30		CDEFRN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C=C(C)OC3	ZINC000005767718	170138680	/nfs/dbraw/zinc/13/86/80/170138680.db2.gz	ZFYMKRBESCDJHI-UHFFFAOYSA-N	0	0	288.255	1.898	1	30	biogenic,in-vitro	CDEFRN
CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	ZINC000008860650	170357671	/nfs/dbraw/zinc/35/76/71/170357671.db2.gz	HTXITPJNLDKYSV-MRXNPFEDSA-N	0	0	288.299	1.985	3	30		CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@]21C	ZINC000014500873	170636345	/nfs/dbraw/zinc/63/63/45/170636345.db2.gz	LLQCRTZROWMVOL-JIMHZFRISA-N	0	0	262.305	1.390	1	30	biogenic,in-vitro	CDEFRN
CCCc1nnnn1CC#CI	ZINC000027638618	171525852	/nfs/dbraw/zinc/52/58/52/171525852.db2.gz	BJVJWDRDNFYZSQ-UHFFFAOYSA-N	0	0	276.081	1.022	1	30		CDEFRN
N#Cc1cccc(-n2nnc(-c3nccs3)n2)c1	ZINC000028394790	171557922	/nfs/dbraw/zinc/55/79/22/171557922.db2.gz	UUMQZMFEQAZTLV-UHFFFAOYSA-N	0	0	254.278	1.657	1	30		CDEFRN
COc1ccc(C=NNC(=N)c2ccncc2)c(O)c1	ZINC000028570335	171564776	/nfs/dbraw/zinc/56/47/76/171564776.db2.gz	HKQYUQLGADEQLW-RQZCQDPDSA-N	0	0	270.292	1.535	1	30		CDEFRN
C=C(C)[C@@H](O)Cc1cc(C(=O)OC)cc(O)c1O	ZINC000040424796	174259026	/nfs/dbraw/zinc/25/90/26/174259026.db2.gz	KVDSAANFJMQAKH-JTQLQIEISA-N	0	0	252.266	1.364	1	30		CDEFRN
O=C1NOC(=O)C12Cc1cccc3cccc(c31)C2	ZINC000040737625	174389677	/nfs/dbraw/zinc/38/96/77/174389677.db2.gz	PMUJEDWAWPXDHB-UHFFFAOYSA-N	0	0	253.257	1.513	1	30		CDEFRN
CC(C)(C)c1ccc(/C=N/CCS(N)(=O)=O)cc1	ZINC000045301086	175354826	/nfs/dbraw/zinc/35/48/26/175354826.db2.gz	KYYQVPLISNAOAE-XNTDXEJSSA-N	0	0	268.382	1.692	1	30	in-vivo	CDEFRN
CCCCCCCCCSC[C@H]1NC(=O)[C@H](O)[C@@H]1O	ZINC000072114455	176318129	/nfs/dbraw/zinc/31/81/29/176318129.db2.gz	CKGATFRHRBEGNE-JHJVBQTASA-N	0	0	289.441	1.690	1	30		CDEFRN
CCCn1c(=O)c(C#N)nn(-c2cccc(C(C)C)c2)c1=O	ZINC000049014359	521616032	/nfs/dbraw/zinc/61/60/32/521616032.db2.gz	QKDACBKIFDQPPU-UHFFFAOYSA-N	0	0	298.346	1.799	1	30		CDEFRN
O=C(C=Cc1cc(O)cc(O)c1)C1=CC(O)COC1=O	ZINC000103585589	560051417	/nfs/dbraw/zinc/05/14/17/560051417.db2.gz	QTRTXOAPDVHYMO-UDSFMNFJSA-N	0	0	276.244	1.643	1	30	biogenic,in-vitro	CDEFRN
C=C1CC[C@@H]2[C@@H](OC(=O)[C@H]2C)[C@H](O)[C@@]2(C)CC[C@@H]1O2	ZINC000015164219	574413850	/nfs/dbraw/zinc/41/38/50/574413850.db2.gz	XJRRUWSFQFWDFM-QBOXMOKDSA-N	0	0	266.337	1.813	1	30	endogenous,in-man	CDEFRN
CC(C)(C)C(=O)N1CCc2sc(C(=O)NO)cc2C1	ZINC000096933616	185133154	/nfs/dbraw/zinc/13/31/54/185133154.db2.gz	YTBGWLMWKANIBG-UHFFFAOYSA-N	0	0	282.365	1.798	1	30		CDEFRN
C=C(CO)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC	ZINC000095909272	290818208	/nfs/dbraw/zinc/81/82/08/290818208.db2.gz	MCRPKFMBAQSGDE-KGLIPLIRSA-N	0	0	264.277	1.592	1	30	biogenic,in-vitro	CDEFRN
C=C1C(=O)O[C@H]2CC(C)=C(CCCO)[C@@H](C)[C@@H](O)[C@H]12	ZINC000105870288	186081098	/nfs/dbraw/zinc/08/10/98/186081098.db2.gz	SAAUSGDGZGFSKS-GJQVQUKXSA-N	0	0	266.337	1.574	1	30		CDEFRN
CCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1	ZINC000003594047	169900168	/nfs/dbraw/zinc/90/01/68/169900168.db2.gz	MRFGQANJIDOYAH-UHFFFAOYSA-N	0	0	259.283	1.590	1	30		CDEFRN
COC1=CC(=O)[C@H]2[C@H](C1=O)[C@@H]1c3ccccc3C[C@@H]12	ZINC000006385299	170196642	/nfs/dbraw/zinc/19/66/42/170196642.db2.gz	QKAJQOCEXLULNU-OADPDTJPSA-N	0	0	254.285	1.871	1	30		CDEFRN
OCC1(CO)CSC(Nc2ccc(F)c(F)c2F)=N1	ZINC000038286197	174138936	/nfs/dbraw/zinc/13/89/36/174138936.db2.gz	PLVDAABQUWKALT-UHFFFAOYSA-N	0	0	292.282	1.151	1	30		CDEFRN
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)OC(C)=C1	ZINC000045285180	175353496	/nfs/dbraw/zinc/35/34/96/175353496.db2.gz	GFWTXOGXHJBKBI-OAHLLOKOSA-N	0	0	288.255	1.329	1	30		CDEFRN
C=C1CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)C)[C@H](O)[C@@H]12	ZINC000071296000	176112168	/nfs/dbraw/zinc/11/21/68/176112168.db2.gz	CUHWMIOLJCBKOH-ARILJUKYSA-N	0	0	254.370	1.862	1	30	in-vitro	CDEFRN
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@H]1CC(=O)[C@@H](C)[C@@H]21	ZINC000254169496	333185994	/nfs/dbraw/zinc/18/59/94/333185994.db2.gz	YGMIBVIKXJJQQJ-IJLDVWHRSA-N	0	0	262.305	1.246	1	30	in-vitro	CDEFRN
C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@@H](O)[C@H](C)O	ZINC000066263251	518697390	/nfs/dbraw/zinc/69/73/90/518697390.db2.gz	BEZRAMBFCSSHHE-YSTOOBKUSA-N	0	0	276.376	1.789	1	30		CDEFRN
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@@H]12	ZINC000015056007	571729566	/nfs/dbraw/zinc/72/95/66/571729566.db2.gz	VRHFGDDYTIJYIX-QGJZQDQRSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C[C@]1([C@]2(C)C=C[C@](C)(O)CC2)CC(=O)C=C1CO	ZINC000014768824	574413659	/nfs/dbraw/zinc/41/36/59/574413659.db2.gz	MKMOUQVTTUPKSO-ILXRZTDVSA-N	0	0	250.338	1.992	1	30	endogenous,in-man	CDEFRN
O=C(NO)/C(=C\c1ccccc1)C(=O)NCc1ccncc1	ZINC000095579101	185011112	/nfs/dbraw/zinc/01/11/12/185011112.db2.gz	AARPXDCRBCEZAI-UVTDQMKNSA-N	0	0	297.314	1.287	1	30		CDEFRN
C#CC(CC)(CC)Nc1nc(NC)nc(-n2cncn2)n1	ZINC000096923746	185130711	/nfs/dbraw/zinc/13/07/11/185130711.db2.gz	YHYGQUYCAYBNIH-UHFFFAOYSA-N	0	0	286.343	1.098	1	30		CDEFRN
C#CC(=O)N1[C@H](C(=O)OCC)CS[C@H]1c1ccccc1	ZINC000084741483	178924313	/nfs/dbraw/zinc/92/43/13/178924313.db2.gz	VYDZOJXGXGQPPY-JSGCOSHPSA-N	0	0	289.356	1.826	1	30		CDEFRN
C/C(=N/NC(=S)N1C[C@@H](C)O[C@H](C)C1)c1ccccn1	ZINC000135949869	187857672	/nfs/dbraw/zinc/85/76/72/187857672.db2.gz	RWDZMWWQVLVBPD-MQMXVKAKSA-N	0	0	292.408	1.789	1	30		CDEFRN
COC1=CC(=O)[C@H]2[C@H](C1=O)[C@@H]1c3ccccc3OC[C@H]21	ZINC000006385295	170196969	/nfs/dbraw/zinc/19/69/69/170196969.db2.gz	YTIXKXBJSQXELS-FESTWEEDSA-N	0	0	270.284	1.707	1	30		CDEFRN
C=CCO/N=C/C(=O)NCC1=NO[C@H](C(C)(C)C)C1	ZINC000026158238	171473589	/nfs/dbraw/zinc/47/35/89/171473589.db2.gz	RXOUYVGCWFCDKU-ZRRZQRFHSA-N	0	0	267.329	1.482	1	30		CDEFRN
COC(=O)c1c2c(n(C)c1C1CC1)C(=O)C=C(OC)C2=O	ZINC000026404150	171482948	/nfs/dbraw/zinc/48/29/48/171482948.db2.gz	LFLGYZQPYVBVNF-UHFFFAOYSA-N	0	0	289.287	1.598	1	30		CDEFRN
CCCC=C=CC(=O)[C@H](CO)NC(=O)OC(C)(C)C	ZINC000040430117	174259288	/nfs/dbraw/zinc/25/92/88/174259288.db2.gz	NQOWPBGKCRRCKH-NSHDSACASA-N	0	0	269.341	1.635	1	30		CDEFRN
COc1cc(O)c2c(c1)C1=CC(=O)C=C[C@@]1(C)OC2=O	ZINC000045340005	175361083	/nfs/dbraw/zinc/36/10/83/175361083.db2.gz	GOCTUYNJNWGQBM-OAHLLOKOSA-N	0	0	272.256	1.852	1	30		CDEFRN
COCC#C[C@@H]1c2cc(O)c(OC)cc2CCN1C	ZINC000045347199	175361309	/nfs/dbraw/zinc/36/13/09/175361309.db2.gz	BURMEHSWUGTTOX-CYBMUJFWSA-N	0	0	261.321	1.580	1	30		CDEFRN
C=CCOC(=O)N[C@@H](C[N+](=O)[O-])c1ccccc1	ZINC000072139930	176322869	/nfs/dbraw/zinc/32/28/69/176322869.db2.gz	RHGIEPVVQCJBOT-NSHDSACASA-N	0	0	250.254	1.917	1	30		CDEFRN
COC(=O)C#C[C@@H](CC(C)C)O/C=C/C(=O)OC	ZINC000049126048	522744481	/nfs/dbraw/zinc/74/44/81/522744481.db2.gz	SAVHZGQUYXDZFV-AEZGRPFRSA-N	0	0	254.282	1.281	1	30		CDEFRN
CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@@](C)(O)[C@H]3C=C12	ZINC000059589091	560082565	/nfs/dbraw/zinc/08/25/65/560082565.db2.gz	HVINNDCIJNSDHR-WBIUFABUSA-N	0	0	260.289	1.455	1	30	biogenic,in-vitro	CDEFRN
C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@]12O	ZINC000013143501	571696075	/nfs/dbraw/zinc/69/60/75/571696075.db2.gz	CJLHTKGWEUGORV-XFWGRBSCSA-N	0	0	266.337	1.406	1	30	endogenous,in-man	CDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CCC(=C)[C@]21O	ZINC000015056169	571729599	/nfs/dbraw/zinc/72/95/99/571729599.db2.gz	CFUWPZZLCJXNSQ-QIRZIZBZSA-N	0	0	264.321	1.326	1	30	endogenous,in-man	CDEFRN
C[C@]1([C@@]2(C)C=C[C@](C)(O)CC2)CC(=O)C=C1CO	ZINC000014768818	574413661	/nfs/dbraw/zinc/41/36/61/574413661.db2.gz	MKMOUQVTTUPKSO-KKUMJFAQSA-N	0	0	250.338	1.992	1	30	endogenous,in-man	CDEFRN
CS(=O)(=O)c1ccccc1C#Cc1ccncc1	ZINC000029123899	581100157	/nfs/dbraw/zinc/10/01/57/581100157.db2.gz	VNELCQYKANNPCF-UHFFFAOYSA-N	0	0	257.314	1.885	1	30		CDEFRN
N=C(NN=Cc1ccco1)C(=N)NN=Cc1ccco1	ZINC000001678966	169740207	/nfs/dbraw/zinc/74/02/07/169740207.db2.gz	SHDKECCKJNMFKT-BGPOSVGRSA-N	0	0	272.268	1.165	1	30		CDEFRN
O=C1CS(=O)(=O)OC12C1CC3CC(C1)CC2C3	ZINC000005839107	170145680	/nfs/dbraw/zinc/14/56/80/170145680.db2.gz	LJMSEAJYSJINEY-UHFFFAOYSA-N	0	0	256.323	1.110	1	30		CDEFRN
C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-]	ZINC000005892492	170150908	/nfs/dbraw/zinc/15/09/08/170150908.db2.gz	YTGXBYYEGSUPKD-KAMYIIQDSA-N	0	0	291.332	1.023	1	30		CDEFRN
O=C1c2ccccc2C(=O)C1=CNCCN1CCOCC1	ZINC000006530925	170210721	/nfs/dbraw/zinc/21/07/21/170210721.db2.gz	PHJKZVXWGTUNPK-GZTJUZNOSA-N	0	0	286.331	1.555	1	30		CDEFRN
O=C1C=C(c2cc[n+]([O-])cc2)S(=O)(=O)c2ccccc21	ZINC000027192198	171509478	/nfs/dbraw/zinc/50/94/78/171509478.db2.gz	DEJHSRXKZAXUKS-UHFFFAOYSA-N	0	0	287.296	1.331	1	30		CDEFRN
NC(N=O)NN=Cc1ccccc1Br	ZINC000034584599	171845292	/nfs/dbraw/zinc/84/52/92/171845292.db2.gz	YTKHTXPKWQFITI-VZUCSPMQSA-N	0	0	257.091	1.286	1	30		CDEFRN
CCCCCCCn1c(=O)c2nsnc2n(C)c1=O	ZINC000043443320	175047006	/nfs/dbraw/zinc/04/70/06/175047006.db2.gz	UDRIBVJSKTWRAU-UHFFFAOYSA-N	0	0	282.369	1.522	1	30		CDEFRN
CC#CC[C@]1(C(=O)OC)C(=O)NC[C@@H]1c1ccccc1	ZINC000072136473	176322378	/nfs/dbraw/zinc/32/23/78/176322378.db2.gz	VDWAGNJFVLEVLC-CZUORRHYSA-N	0	0	271.316	1.473	1	30		CDEFRN
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	ZINC000014497974	560221991	/nfs/dbraw/zinc/22/19/91/560221991.db2.gz	LUHMMHZLDLBAKX-ATYMOLOSSA-N	0	0	262.305	1.390	1	30	in-vitro	CDEFRN
CC(=O)NC1=C(NCC(C)C)C(=O)c2ccccc2C1=O	ZINC000005501028	170105219	/nfs/dbraw/zinc/10/52/19/170105219.db2.gz	DIARTZFBGMDPCR-UHFFFAOYSA-N	0	0	286.331	1.659	1	30		CDEFRN
CO/N=C\c1nc2c3ccccc3nc(SCC#N)n2n1	ZINC000071331835	176125382	/nfs/dbraw/zinc/12/53/82/176125382.db2.gz	KNANSZJJGZAEOO-NVNXTCNLSA-N	0	0	298.331	1.873	1	30		CDEFRN
N#CCSc1nc2ccccc2c2nc(CO)nn21	ZINC000071341178	176130453	/nfs/dbraw/zinc/13/04/53/176130453.db2.gz	QLAXUCOQMRWZTF-UHFFFAOYSA-N	0	0	271.305	1.385	1	30		CDEFRN