smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1cc2n(c1/N=C\N(C)C)-c1ccccc1C2=O	ZINC000015919467	182024409	/nfs/dbraw/zinc/02/44/09/182024409.db2.gz	ICNYQYGZWUGUFF-ZDLGFXPLSA-N	0	0	311.341	2.420	1	30		DEEFRN
CCCNC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189320	182079191	/nfs/dbraw/zinc/07/91/91/182079191.db2.gz	YMNILTLTTOXQKX-PGUWXCKSSA-N	0	0	305.418	2.381	1	30		DEEFRN
Cn1nc(OC2=CC(C)(C)Oc3ccc(C#N)cc32)ccc1=O	ZINC000026665128	182449255	/nfs/dbraw/zinc/44/92/55/182449255.db2.gz	XZQALKFJVMYPGF-UHFFFAOYSA-N	0	0	309.325	2.243	1	30		DEEFRN
C[C@H](NNC(=S)N1CC2CCC(CC2)C1)c1cccnn1	ZINC000026971928	182460077	/nfs/dbraw/zinc/46/00/77/182460077.db2.gz	KYEXFPHODZIKBC-HIFPTAJRSA-N	0	0	305.451	2.450	1	30		DEEFRN
COc1cccc([C@@H]2O[C@@H]2C(=O)c2cc3c(cc2N)OCO3)c1	ZINC000027756628	182489979	/nfs/dbraw/zinc/48/99/79/182489979.db2.gz	GEPVMKPIQWLROH-DLBZAZTESA-N	0	0	313.309	2.329	1	30		DEEFRN
CO[C@@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@H]2CC(=O)O[C@H]21	ZINC000058576512	184123060	/nfs/dbraw/zinc/12/30/60/184123060.db2.gz	CEQRNWQUBHZVDF-VPSJLMRDSA-N	0	0	314.337	2.322	1	30		DEEFRN
N#Cc1cc2cccnc2nc1N1CCN(c2ccccn2)CC1	ZINC000028385332	1078181636	/nfs/dbraw/zinc/18/16/36/1078181636.db2.gz	UHYQMSHIOPZJEE-UHFFFAOYSA-N	0	0	316.368	2.223	1	30		DEEFRN
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](Cn3ccnc3)[C@@H]2CC1	ZINC000096910783	185390952	/nfs/dbraw/zinc/39/09/52/185390952.db2.gz	ZAVCUGXSKMXEDX-LQEUCBJPSA-N	0	0	314.385	2.329	1	30		DEEFRN
COc1ccc(C#Cc2ccc(C(=O)N[C@H](C)CO)cc2)cc1	ZINC000096927980	185391923	/nfs/dbraw/zinc/39/19/23/185391923.db2.gz	OHUQFKZXWBLNNQ-CQSZACIVSA-N	0	0	309.365	2.206	1	30		DEEFRN
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1cccc(F)c1	ZINC000007992460	190629897	/nfs/dbraw/zinc/62/98/97/190629897.db2.gz	VEOISNCOJUMUBA-ZIAGYGMSSA-N	0	0	323.320	2.157	1	30		DEEFRN
O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CCCC1)C2)NO	ZINC000072176364	191070894	/nfs/dbraw/zinc/07/08/94/191070894.db2.gz	LGXIGTNAOSHSRA-SOFGYWHQSA-N	0	0	300.358	2.238	1	30		DEEFRN
C[C@@H](NC1=CC(=O)c2cccnc2C1=O)[C@@H](O)c1ccccc1	ZINC000005503542	181250593	/nfs/dbraw/zinc/25/05/93/181250593.db2.gz	BOVPOLASCBFBRX-PIGZYNQJSA-N	0	0	308.337	2.056	3	30		DEEFRN
N#C[C@H](c1cccnc1)N1CCN(C(=O)c2ccccc2)CC1	ZINC000013728956	181885255	/nfs/dbraw/zinc/88/52/55/181885255.db2.gz	OPNOEPXPOXEJAS-QGZVFWFLSA-N	0	0	306.369	2.104	1	30		DEEFRN
CO[C@@H]1CC2=C(C(=O)C[C@H](c3ccccc3)O2)[C@H]2CC(=O)O[C@H]21	ZINC000064373012	184295793	/nfs/dbraw/zinc/29/57/93/184295793.db2.gz	CEQRNWQUBHZVDF-VBVJRUAFSA-N	0	0	314.337	2.322	1	30		DEEFRN
O=C(CCC1=CCN(CCc2ccc3ccccc3c2)C1=O)NO	ZINC000066074697	184386826	/nfs/dbraw/zinc/38/68/26/184386826.db2.gz	PJBHOBZVDNVQHI-UHFFFAOYSA-N	0	0	324.380	2.437	1	30		DEEFRN
COC(=O)c1sc2cc(C#Cc3cccnc3)cnc2c1N	ZINC000066101705	184389780	/nfs/dbraw/zinc/38/97/80/184389780.db2.gz	WONTVDYTLNFZGJ-UHFFFAOYSA-N	0	0	309.350	2.460	1	30		DEEFRN
CC(=O)Nc1ccc(/C=N\N2C(=O)c3ccccc3C2=O)cc1	ZINC000031840335	278189959	/nfs/dbraw/zinc/18/99/59/278189959.db2.gz	ILCRETRYCYBSOE-ZDLGFXPLSA-N	0	0	307.309	2.275	1	30		DEEFRN
N#Cc1cnc(C(N)=O)c(NCc2ccc(Cl)c(Cl)c2)n1	ZINC000095597920	185382273	/nfs/dbraw/zinc/38/22/73/185382273.db2.gz	OOZFDUWAPWDFOV-UHFFFAOYSA-N	0	0	322.155	2.366	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCC)CC(=O)[C@@]21C	ZINC000096903886	185390769	/nfs/dbraw/zinc/39/07/69/185390769.db2.gz	MPXBWDAIAYPXRX-BWMHYJNESA-N	0	0	322.401	2.020	1	30		DEEFRN
C=C1c2ccccc2Oc2nc3nc(N)c(C#N)c(N)c3c(N)c21	ZINC000005601217	181262208	/nfs/dbraw/zinc/26/22/08/181262208.db2.gz	ZTRIFJNWXISFBS-UHFFFAOYSA-N	0	0	316.324	2.415	1	30		DEEFRN
C=C(C)c1c(OC)cc(Cc2cnc(N)nc2N)cc1OC	ZINC000005853867	181289732	/nfs/dbraw/zinc/28/97/32/181289732.db2.gz	KRRCOZZNVSJYJA-UHFFFAOYSA-N	0	0	300.362	2.282	1	30		DEEFRN
O=C(N/C=C1\C(=O)Oc2ccccc2C1=O)Nc1ccccc1	ZINC000006575423	181356418	/nfs/dbraw/zinc/35/64/18/181356418.db2.gz	YJZQZNRLIQNNIA-RAXLEYEMSA-N	0	0	308.293	2.494	1	30		DEEFRN
CC=CC(=O)C[C@H]1C(=O)C=C[C@@]1(O)CCCC[C@@H]1CCC(=O)O1	ZINC000040848163	183141231	/nfs/dbraw/zinc/14/12/31/183141231.db2.gz	OKGIACCGHKKYEE-UFJAJOHRSA-N	0	0	320.385	2.274	1	30		DEEFRN
COC1=C[C@@]23CCC[N@@H+]2CCc2cc4c(cc2[C@H]3C1=O)OCO4	ZINC000085490182	560075430	/nfs/dbraw/zinc/07/54/30/560075430.db2.gz	VMMVTEUUDORRJX-FUHWJXTLSA-N	0	0	313.353	2.003	1	30	biogenic,in-vitro	DEEFRN
CC(C)CCN1c2ccccc2S[C@@H](CC(=O)NO)C1=O	ZINC000029244987	581092643	/nfs/dbraw/zinc/09/26/43/581092643.db2.gz	JGRZCAWQCVDBTJ-ZDUSSCGKSA-N	0	0	308.403	2.436	1	30		DEEFRN
O=c1c2cnn(Cc3ccccc3)c2ncn1/N=C/c1ccco1	ZINC000096913374	185391208	/nfs/dbraw/zinc/39/12/08/185391208.db2.gz	NHZGYVKMCLIJMG-DJKKODMXSA-N	0	0	319.324	2.117	1	30		DEEFRN
C#CCN1C(C)=CC(=O)[C@H](O)[C@@H]1c1ccccc1Br	ZINC000072135976	191047014	/nfs/dbraw/zinc/04/70/14/191047014.db2.gz	NUSKFUBZSMGZNX-GJZGRUSLSA-N	0	0	320.186	2.273	1	30		DEEFRN
C[C@H]1C/C=C\[C@@H](O)CC=CC(=O)Cc2cccc(O)c2C(=O)O1	ZINC000148973922	186047264	/nfs/dbraw/zinc/04/72/64/186047264.db2.gz	NIMIQOAJWDUION-GSDDCAEISA-N	0	0	316.353	2.316	1	30		DEEFRN
CCOP(=O)(OCC)[C@H]1C[C@@H](O)CN1OC(=O)C(C)(C)C	ZINC000005840866	181288257	/nfs/dbraw/zinc/28/82/57/181288257.db2.gz	XIOIUFNCQUYPHK-MNOVXSKESA-N	0	0	323.326	2.150	1	30		DEEFRN
C/C(=N\NC(=S)N/N=C(\C)c1ccccn1)c1ccccn1	ZINC000006005800	181305133	/nfs/dbraw/zinc/30/51/33/181305133.db2.gz	UBBOXIBGRVPYES-GDAWTGGTSA-N	0	0	312.402	2.089	1	30		DEEFRN
COc1cccc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)c1	ZINC000015986231	182028258	/nfs/dbraw/zinc/02/82/58/182028258.db2.gz	DFOZGTXMYWQLLJ-NVNXTCNLSA-N	0	0	314.374	2.156	1	30		DEEFRN
CCOc1ccc2nc(NCCNC(=O)CC)c(C#N)cc2c1	ZINC000019499287	182126132	/nfs/dbraw/zinc/12/61/32/182126132.db2.gz	SBIFELRMHSAINV-UHFFFAOYSA-N	0	0	312.373	2.443	3	30		DEEFRN
COC1=CC(=O)c2c(c(COc3cccnc3)c(C)n2C)C1=O	ZINC000028864339	182542179	/nfs/dbraw/zinc/54/21/79/182542179.db2.gz	ORZFFPYPKUWSQQ-UHFFFAOYSA-N	0	0	312.325	2.217	1	30		DEEFRN
COc1ccc2c(c1)OC[C@]1(O)CC3=CC(=O)C(OC)=CC3=C21	ZINC000045365356	183501688	/nfs/dbraw/zinc/50/16/88/183501688.db2.gz	GYNIMFONDCIFFY-GOSISDBHSA-N	0	0	312.321	2.015	1	30		DEEFRN
C=C(C)C(=O)Cc1c(OC)c2cccc(OC)c2n(C)c1=O	ZINC000014819694	560226683	/nfs/dbraw/zinc/22/66/83/560226683.db2.gz	BMCQLKYNTFQTRN-UHFFFAOYSA-N	0	0	301.342	2.243	1	30	biogenic,in-vitro	DEEFRN
CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO	ZINC000095587041	185381452	/nfs/dbraw/zinc/38/14/52/185381452.db2.gz	GMYGHFKIKOTHED-LBPRGKRZSA-N	0	0	313.785	2.059	1	30		DEEFRN
CN(C)c1nc2c(s1)Cc1cc(/C=C/C(=O)NO)ccc1-2	ZINC000096923433	185391598	/nfs/dbraw/zinc/39/15/98/185391598.db2.gz	BEBXWUBALVESLU-GQCTYLIASA-N	0	0	301.371	2.299	1	30		DEEFRN
Fc1cccc(C=NN2C(=S)N=NC2c2cnccn2)c1	ZINC000103226610	185439556	/nfs/dbraw/zinc/43/95/56/185439556.db2.gz	DDKVBLAQOCHBOU-REZTVBANSA-N	0	0	300.322	2.045	1	30		DEEFRN
C#CC(=O)Nc1ccc2c(c1)C(=Cc1nc(CC)[nH]c1C)C(=O)N2	ZINC000072108869	191038174	/nfs/dbraw/zinc/03/81/74/191038174.db2.gz	ORKOHXAJFGRZCL-LCYFTJDESA-N	0	0	320.352	2.345	1	30		DEEFRN
C[C@H](NC1=CC(=O)c2cccnc2C1=O)[C@@H](O)c1ccccc1	ZINC000005503427	181250468	/nfs/dbraw/zinc/25/04/68/181250468.db2.gz	BOVPOLASCBFBRX-APPDUMDISA-N	0	0	308.337	2.056	3	30		DEEFRN
C=CCNC(=O)[C@@H]1C[C@@H]2Cn3c4cc(C)c(C)cc4nc3[C@@H]2N1C	ZINC000013660756	181874923	/nfs/dbraw/zinc/87/49/23/181874923.db2.gz	NVAUTMJSGYSUQQ-XOKHGSTOSA-N	0	0	324.428	2.330	3	30		DEEFRN
C=C1C(=O)O[C@H]2C=C(CCC(C)=O)[C@H](C)[C@H](OC(C)=O)C[C@@H]12	ZINC000017106241	182074627	/nfs/dbraw/zinc/07/46/27/182074627.db2.gz	HDGJZUYCLFNJBX-LTTZEQNMSA-N	0	0	306.358	2.351	1	30		DEEFRN
CO[C@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@@H]2CC(=O)O[C@@H]21	ZINC000058582415	184123406	/nfs/dbraw/zinc/12/34/06/184123406.db2.gz	CEQRNWQUBHZVDF-QCRGFSPQSA-N	0	0	314.337	2.322	1	30		DEEFRN
COC(=O)[C@@H]1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O	ZINC000061942727	184197289	/nfs/dbraw/zinc/19/72/89/184197289.db2.gz	NONXBNLPMDAPFH-CQSZACIVSA-N	0	0	313.353	2.215	3	30		DEEFRN
CCCCNC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026579652	190652832	/nfs/dbraw/zinc/65/28/32/190652832.db2.gz	YAMBEIBALXPMOS-CABCVRRESA-N	0	0	317.389	2.231	1	30		DEEFRN
COC(=O)[C@@]12C=CC(=O)C(=O)C1CC=C(C)[C@@H]2C/C=C(\C)CO	ZINC000103237203	185440033	/nfs/dbraw/zinc/44/00/33/185440033.db2.gz	ZJSAEWCRECWWPU-LWBXKXHNSA-N	0	0	318.369	2.392	1	30		DEEFRN
O=C(NO)[C@@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1	ZINC000073314829	191303955	/nfs/dbraw/zinc/30/39/55/191303955.db2.gz	UNZVEKIWWIPTLX-INIZCTEOSA-N	0	0	310.353	2.350	1	30		DEEFRN
C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@@H](C)[C@@H](O)[C@@H]12	ZINC000004731141	181143984	/nfs/dbraw/zinc/14/39/84/181143984.db2.gz	QKVABRCMWRXFAF-HGGPSHQYSA-N	0	0	308.374	2.145	1	30		DEEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCC2=O)[C@@H]1O	ZINC000026283803	182435855	/nfs/dbraw/zinc/43/58/55/182435855.db2.gz	IEKDJVUNXSQUHG-CVEARBPZSA-N	0	0	300.358	2.144	1	30		DEEFRN
CC(C)[C@@H](Nc1cccc(C#N)c1)C(=O)N1CCCCN1C#N	ZINC000040822942	183137420	/nfs/dbraw/zinc/13/74/20/183137420.db2.gz	VCOJPMHZVSQSKW-MRXNPFEDSA-N	0	0	311.389	2.315	1	30		DEEFRN
CC(/C=C/C(=O)NO)=C\[C@H](C)S(=O)(=O)c1ccc(C)cc1	ZINC000066112320	184390808	/nfs/dbraw/zinc/39/08/08/184390808.db2.gz	JUBNSJKTRSAWBY-NFTJQFCYSA-N	0	0	309.387	2.165	1	30		DEEFRN
O=C(CCC1=CCCN(CCCCc2ccccc2)C1=O)NO	ZINC000028645167	581101877	/nfs/dbraw/zinc/10/18/77/581101877.db2.gz	IQKQOGJGXHVVNI-UHFFFAOYSA-N	0	0	316.401	2.454	1	30		DEEFRN
C=C1C(=O)C=C(C(C)C)C(=O)C1=NCc1ccc(O)c(O)c1O	ZINC000096908823	185390932	/nfs/dbraw/zinc/39/09/32/185390932.db2.gz	GWCMFSHEFXWYFE-CNHKJKLMSA-N	0	0	315.325	2.231	1	30		DEEFRN
C=C(C(=O)OC)[C@H]1C[C@H]2C(C)=CC[C@@H](O)[C@]2(C)C[C@H]1OC(C)=O	ZINC000095911947	290899778	/nfs/dbraw/zinc/89/97/78/290899778.db2.gz	JNQCIRWNUNNIAF-ORDFZIBCSA-N	0	0	322.401	2.391	1	30	biogenic,in-vitro	DEEFRN
C=CCCCCO[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1	ZINC000005664134	181269209	/nfs/dbraw/zinc/26/92/09/181269209.db2.gz	ICSXSSIMJYVWET-ARFHVFGLSA-N	0	0	312.362	2.135	1	30		DEEFRN
N#C[C@@H](C(=O)C(=NN)[C@@H](C#N)c1ccccc1)c1ccccc1	ZINC000005722096	181276953	/nfs/dbraw/zinc/27/69/53/181276953.db2.gz	WPAFLQXYBZWZOR-VFWWHICCSA-N	0	0	302.337	2.485	1	30		DEEFRN
C=CCOc1ncnc2c1ncn2[C@H]1COc2ccccc2CO1	ZINC000040980472	183154464	/nfs/dbraw/zinc/15/44/64/183154464.db2.gz	CTXNBWXVFBZYHD-CQSZACIVSA-N	0	0	324.340	2.499	1	30		DEEFRN
CCOC(=O)[C@H]1C(=O)C=C(NC(=O)c2ccc(C)cc2)C[C@H]1C	ZINC000040872988	183145345	/nfs/dbraw/zinc/14/53/45/183145345.db2.gz	PKNXAYWIXPCTBX-MLGOLLRUSA-N	0	0	315.369	2.397	1	30		DEEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n(CCCCCCCC)c1=O	ZINC000043871882	183388604	/nfs/dbraw/zinc/38/86/04/183388604.db2.gz	BPGBXIWNXCGRFG-UHFFFAOYSA-N	0	0	319.409	2.015	1	30		DEEFRN
CCOC(=O)C1=C(Br)C(=O)c2ccccc2C1=O	ZINC000045315346	183497323	/nfs/dbraw/zinc/49/73/23/183497323.db2.gz	KLVDJLYDFGAEMD-UHFFFAOYSA-N	0	0	309.115	2.278	1	30		DEEFRN
N#C[C@@]12c3ccccc3C(=O)N1Cc1cnnn1-c1ccccc12	ZINC000072140874	191049528	/nfs/dbraw/zinc/04/95/28/191049528.db2.gz	JDVUAZVEHMIIDS-SFHVURJKSA-N	0	0	313.320	2.004	3	30		DEEFRN
Cn1c(Cl)cn2c1c(C#N)c(=O)c1nc3ccccc3nc12	ZINC000001634462	180881379	/nfs/dbraw/zinc/88/13/79/180881379.db2.gz	JGUIYULTVARHJF-UHFFFAOYSA-O	0	0	310.724	2.091	1	30		DEEFRN
C=C1C(=O)O[C@H]2C=C(CCC(C)=O)[C@@H](C)[C@H](OC(C)=O)C[C@@H]12	ZINC000017106243	182075092	/nfs/dbraw/zinc/07/50/92/182075092.db2.gz	HDGJZUYCLFNJBX-NWLYGAKOSA-N	0	0	306.358	2.351	1	30		DEEFRN
CC(C)(C)NC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026642577	182447936	/nfs/dbraw/zinc/44/79/36/182447936.db2.gz	HBPGGEVRIDUWDK-KBPBESRZSA-N	0	0	317.389	2.229	1	30		DEEFRN
COC1=CC(=O)c2c(COc3ccccn3)c(C)n(C)c2C1=O	ZINC000028864333	182542376	/nfs/dbraw/zinc/54/23/76/182542376.db2.gz	GHBKQRJYCDDGTJ-UHFFFAOYSA-N	0	0	312.325	2.217	1	30		DEEFRN
CS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1	ZINC000040412986	183063156	/nfs/dbraw/zinc/06/31/56/183063156.db2.gz	NJUWUIVNANIRAU-UHFFFAOYSA-N	0	0	323.320	2.047	1	30		DEEFRN
C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(C#N)cc1	ZINC000040845161	183141354	/nfs/dbraw/zinc/14/13/54/183141354.db2.gz	IKSONMUBGCYHJA-MGPLVRAMSA-N	0	0	317.414	2.368	1	30		DEEFRN
CC(=O)Nc1nn(C)c2nc(N)c(C#N)c(-c3ccccc3)c12	ZINC000043018906	183328480	/nfs/dbraw/zinc/32/84/80/183328480.db2.gz	GGEMRXAHDNGWQR-UHFFFAOYSA-N	0	0	306.329	2.048	1	30		DEEFRN
CCOC(=O)[C@]1(C)CCCN(C(=O)c2cc(C#N)cs2)C1	ZINC000061908073	184194746	/nfs/dbraw/zinc/19/47/46/184194746.db2.gz	JWQBLSXJIJODIY-OAHLLOKOSA-N	0	0	306.387	2.425	3	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=C[C@@H](OC(=O)CC)C(=O)[C@]12C	ZINC000072107791	191037852	/nfs/dbraw/zinc/03/78/52/191037852.db2.gz	RPAIFBPKXFWFIR-OLAHQHRWSA-N	0	0	318.369	2.351	1	30		DEEFRN
C#CCN1C(C)=CC(=O)[C@@H](O)[C@@H]1c1ccccc1Br	ZINC000072135977	191045960	/nfs/dbraw/zinc/04/59/60/191045960.db2.gz	NUSKFUBZSMGZNX-LSDHHAIUSA-N	0	0	320.186	2.273	1	30		DEEFRN
O/N=C(/c1cccnc1Oc1ccc(F)cc1)N1CCOCC1	ZINC000072186359	191073522	/nfs/dbraw/zinc/07/35/22/191073522.db2.gz	SCCNXEICXZKVSG-CYVLTUHYSA-N	0	0	317.320	2.481	1	30		DEEFRN
COC1=CC(=O)[C@]2(O[C@H]2C)C(=O)C1C(=O)C=Cc1ccccc1	ZINC000073162174	191286792	/nfs/dbraw/zinc/28/67/92/191286792.db2.gz	DOERRLYNDRSYTM-FTDMNTQRSA-N	0	0	312.321	2.352	1	30		DEEFRN
O=C(O[C@@H]1C#CCSCC#C/C=C/1)c1cnc2ccccc2n1	ZINC000006576574	181356157	/nfs/dbraw/zinc/35/61/57/181356157.db2.gz	OIIBRQOUIVXAIM-NOYTZHBZSA-N	0	0	320.373	2.465	1	30		DEEFRN
Cn1c2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc2[nH]c1=O	ZINC000008600756	181567920	/nfs/dbraw/zinc/56/79/20/181567920.db2.gz	LDGVRHQBJISXGG-UHFFFAOYSA-N	0	0	317.308	2.455	1	30		DEEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(/C)C[C@@H](O)[C@@H]12	ZINC000033843945	290673542	/nfs/dbraw/zinc/67/35/42/290673542.db2.gz	UYVDDCCDZKMLBM-XELBTBDISA-N	0	0	306.358	2.063	1	30	biogenic	DEEFRN
COC1=CC(=O)[C@]2(O[C@@H]2C)C(=O)C1C(=O)C=Cc1ccccc1	ZINC000073162170	191286819	/nfs/dbraw/zinc/28/68/19/191286819.db2.gz	DOERRLYNDRSYTM-KAJCRUQXSA-N	0	0	312.321	2.352	1	30		DEEFRN
O=C(O[C@@H]1C#CCSCC#C/C=C\1)c1cnc2ccccc2n1	ZINC000005955907	181300611	/nfs/dbraw/zinc/30/06/11/181300611.db2.gz	OIIBRQOUIVXAIM-JTZYOFSOSA-N	0	0	320.373	2.465	1	30		DEEFRN
N#Cc1cnn2c1nc(N1CCCC1)nc2Nc1ccccc1	ZINC000028707954	182536055	/nfs/dbraw/zinc/53/60/55/182536055.db2.gz	SJAZOVPDQBKWPC-UHFFFAOYSA-N	0	0	305.345	2.340	1	30		DEEFRN
CSC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	ZINC000029306551	182559256	/nfs/dbraw/zinc/55/92/56/182559256.db2.gz	XWCOGCLVJZIJCI-HNNXBMFYSA-N	0	0	301.371	2.163	1	30		DEEFRN
C=CCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cccs1	ZINC000101837346	193844044	/nfs/dbraw/zinc/84/40/44/193844044.db2.gz	HIAZNOMGUDCTMX-KPMWUXBGSA-N	0	0	303.347	2.402	1	30		DEEFRN
COc1c(O)c(O)cc2c1CCC[C@]21C=CC(=O)C(OC)=C1	ZINC000014713680	560224679	/nfs/dbraw/zinc/22/46/79/560224679.db2.gz	OJQQUUXGNPFNEZ-QGZVFWFLSA-N	0	0	302.326	2.350	1	30	biogenic,in-vitro	DEEFRN
COc1cc(N)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	ZINC000014956045	190640219	/nfs/dbraw/zinc/64/02/19/190640219.db2.gz	DHDDCOYIWRLEJG-UHFFFAOYSA-N	0	0	318.724	2.236	1	30		DEEFRN
CC(C)(C)NC(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	ZINC000000004583	180668571	/nfs/dbraw/zinc/66/85/71/180668571.db2.gz	JYSPPCOMVLMJDO-UONOGXRCSA-N	0	0	317.389	2.229	1	30		DEEFRN
Cc1ccc(C=C2N=C(NN=Cc3ccccc3)NC2=O)cc1	ZINC000001650119	180884399	/nfs/dbraw/zinc/88/43/99/180884399.db2.gz	KEHWABRYEMPSBL-DPYYQBSUSA-N	0	0	304.353	2.445	1	30		DEEFRN
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)[C@H](OC(C)=O)C[C@@H]12	ZINC000195456256	201391947	/nfs/dbraw/zinc/39/19/47/201391947.db2.gz	QMKVWBGFFNUWNW-LLLKQUQISA-N	0	0	306.358	2.304	1	30		DEEFRN
CC1=C2[C@H](O)[C@H]([C@@H](C)C(=O)NC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189332	182079475	/nfs/dbraw/zinc/07/94/75/182079475.db2.gz	LCOFFGDUWOVHTJ-PGUWXCKSSA-N	0	0	305.418	2.380	1	30		DEEFRN
C=C1C(=O)O[C@H]2C=C(CCC(C)=O)[C@@H](C)[C@@H](OC(C)=O)C[C@@H]12	ZINC000017106240	182074682	/nfs/dbraw/zinc/07/46/82/182074682.db2.gz	HDGJZUYCLFNJBX-BWAGICSOSA-N	0	0	306.358	2.351	1	30		DEEFRN
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C)[C@@H](OC(C)=O)C[C@@H]12	ZINC000017106790	182074699	/nfs/dbraw/zinc/07/46/99/182074699.db2.gz	QMKVWBGFFNUWNW-RUUMNXECSA-N	0	0	306.358	2.304	1	30		DEEFRN
Cn1cc[n+](COC[C@H]2CCCc3ccccc32)c1/C=N/[O-]	ZINC000027557810	182477448	/nfs/dbraw/zinc/47/74/48/182477448.db2.gz	HOSCJRGANCGYJR-OAHLLOKOSA-O	0	0	300.382	2.215	1	30		DEEFRN
COC(=O)N=C1NCC[C@@H](c2ccccc2C(F)(F)F)N1	ZINC000027757021	182490227	/nfs/dbraw/zinc/49/02/27/182490227.db2.gz	GTPPYVINDJHCQS-JTQLQIEISA-N	0	0	301.268	2.452	1	30		DEEFRN
O=C1NC(=O)N(N=Cc2ccc(-c3ccc(F)cc3)o2)[C@H]1O	ZINC000038796605	183010599	/nfs/dbraw/zinc/01/05/99/183010599.db2.gz	NJJHXFCHUUJRIV-HFVKVNHUSA-N	0	0	303.249	2.130	1	30		DEEFRN
C=C(C)[C@H](O)C=C1C(=O)c2cccc(OC)c2C(=O)C1OC	ZINC000040835783	183140208	/nfs/dbraw/zinc/14/02/08/183140208.db2.gz	QZJGWBYRONMDNW-GFCCVEGCSA-N	0	0	302.326	2.302	1	30		DEEFRN
C[NH+](C)CCCCCCCCCC(=O)N(O)CCC(=O)[O-]	ZINC000058568899	184122828	/nfs/dbraw/zinc/12/28/28/184122828.db2.gz	DVNBGNMELYLFAD-UHFFFAOYSA-N	0	0	302.415	2.361	1	30		DEEFRN
N#C[C@H]1N[C@H](CO)[C@H]1c1ccc(C#Cc2ccccc2F)cc1	ZINC000095599650	185382522	/nfs/dbraw/zinc/38/25/22/185382522.db2.gz	BQRBXGWYUGGWQF-QRVBRYPASA-N	0	0	306.340	2.165	1	30		DEEFRN
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@H]2C[C@@H]1C[C@H]3O	ZINC000096888414	185390268	/nfs/dbraw/zinc/39/02/68/185390268.db2.gz	SFPJDANZIPLSTD-TWPJJVAPSA-N	0	0	304.386	2.418	1	30		DEEFRN
O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)c2cccnc21	ZINC000084710597	192459417	/nfs/dbraw/zinc/45/94/17/192459417.db2.gz	ZFOONXIBICYIKV-UHFFFAOYSA-N	0	0	319.364	2.167	1	30		DEEFRN
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@@H](OC(C)=O)[C@H]12	ZINC000004098172	181072394	/nfs/dbraw/zinc/07/23/94/181072394.db2.gz	JJMLQAVFDJXJAL-AWZCNKNJSA-N	0	0	306.358	2.304	1	30	biogenic,in-vitro	DEEFRN
C[C@@H](NC1=CC(=O)c2ncccc2C1=O)[C@H](O)c1ccccc1	ZINC000005503535	181250727	/nfs/dbraw/zinc/25/07/27/181250727.db2.gz	QGPJZWANENWRKK-DIFFPNOSSA-N	0	0	308.337	2.056	1	30		DEEFRN
N#CC1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1	ZINC000006738627	181380674	/nfs/dbraw/zinc/38/06/74/181380674.db2.gz	WQLJJUXACQSOHV-UHFFFAOYSA-N	0	0	322.368	2.205	1	30		DEEFRN
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C)[C@H](OC(C)=O)C[C@@H]12	ZINC000017106788	182074662	/nfs/dbraw/zinc/07/46/62/182074662.db2.gz	QMKVWBGFFNUWNW-OBHPNHRTSA-N	0	0	306.358	2.304	1	30		DEEFRN
CC(/C=C/C(=O)NO)=C\[C@@]1(C)Oc2cc(N(C)C)ccc2C1=O	ZINC000040423587	183065364	/nfs/dbraw/zinc/06/53/64/183065364.db2.gz	HNSZFWDZBXBLIV-QRIXCDROSA-N	0	0	316.357	2.094	1	30		DEEFRN
C=C1[C@H]2[C@H](CO)C[C@@](C=O)([C@]1(C)C1CCCCC1)[C@@]2(O)OC	ZINC000085546454	560070624	/nfs/dbraw/zinc/07/06/24/560070624.db2.gz	ZBALPMUEDXBPTP-FUJDEKNSSA-N	0	0	308.418	2.292	1	30	biogenic,in-vitro	DEEFRN
O=C(NO)c1cccc(-c2cn(CCc3ccccc3)nn2)c1	ZINC000095577975	185380770	/nfs/dbraw/zinc/38/07/70/185380770.db2.gz	HWLOIPFPGVBJBC-UHFFFAOYSA-N	0	0	308.341	2.307	1	30		DEEFRN
N#C[C@]12CC=CC3=CO[C@H](Cc4cc(C#CCCO)c(O)cc41)[C@@H]32	ZINC000096917428	185391368	/nfs/dbraw/zinc/39/13/68/185391368.db2.gz	MDCKZSJROKCAGG-VAMGGRTRSA-N	0	0	319.360	2.302	1	30		DEEFRN
Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1	ZINC000096934286	185392667	/nfs/dbraw/zinc/39/26/67/185392667.db2.gz	MDTWRJDWPUJHKT-CSKARUKUSA-N	0	0	321.336	2.213	1	30		DEEFRN
CCOC(=O)c1nn(C)c(-c2cccc(Cl)c2)c1C#CCO	ZINC000084618852	192448267	/nfs/dbraw/zinc/44/82/67/192448267.db2.gz	MNSWIRDWTAIWCP-UHFFFAOYSA-N	0	0	318.760	2.261	1	30		DEEFRN
C=CCOC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)OC	ZINC000073142396	191282610	/nfs/dbraw/zinc/28/26/10/191282610.db2.gz	YXNZBFJOOQLJCP-OAHLLOKOSA-N	0	0	314.341	2.390	1	30		DEEFRN
COC1=C[C@]2(Oc3ccc(Cl)cc3C2=O)C(OC)=CC1=O	ZINC000073166586	191288047	/nfs/dbraw/zinc/28/80/47/191288047.db2.gz	YHHZFEZIIXYWNE-HNNXBMFYSA-N	0	0	306.701	2.297	1	30		DEEFRN
COc1cccc(/C=N\NS(=O)(=O)c2ccccc2)c1OC	ZINC000015997716	182028534	/nfs/dbraw/zinc/02/85/34/182028534.db2.gz	NREKWUSSKKIKRO-WJDWOHSUSA-N	0	0	320.370	2.016	3	30		DEEFRN
CC1(C)Oc2cc(C#N)ccc2[C@@H](N2CCCCC2=O)[C@@H]1O	ZINC000026825850	182454281	/nfs/dbraw/zinc/45/42/81/182454281.db2.gz	LOHXKGIOVBYLBU-CVEARBPZSA-N	0	0	300.358	2.144	1	30		DEEFRN
CC1=C(C)C(=O)c2c(nc(CC3([N+](=O)[O-])CCCC3)n2C)C1=O	ZINC000040380160	183058625	/nfs/dbraw/zinc/05/86/25/183058625.db2.gz	BYMGSZMSGWIWNT-UHFFFAOYSA-N	0	0	317.345	2.268	1	30		DEEFRN
CC(/C=C/C(=O)NO)=C\[C@]1(C)Oc2cc(N(C)C)ccc2C1=O	ZINC000040423588	183065299	/nfs/dbraw/zinc/06/52/99/183065299.db2.gz	HNSZFWDZBXBLIV-GKIDXNPNSA-N	0	0	316.357	2.094	1	30		DEEFRN
Cc1[nH]c(-c2cccc(Cl)c2Cl)nc1C(=O)N=C(N)N	ZINC000040898689	183146932	/nfs/dbraw/zinc/14/69/32/183146932.db2.gz	JLVCNWRITJODJA-UHFFFAOYSA-N	0	0	312.160	2.106	1	30		DEEFRN
N#Cc1cccc2c1C=Cc1ncc(N3CCOCC3)cc1[C@H]2O	ZINC000038782055	134707174	/nfs/dbraw/zinc/70/71/74/134707174.db2.gz	QFTMHHOLGICHDO-IBGZPJMESA-N	0	0	319.364	2.355	1	30		DEEFRN
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1ccccc1	ZINC000007992281	190629667	/nfs/dbraw/zinc/62/96/67/190629667.db2.gz	DQZXLTGWFHYSDY-ZIAGYGMSSA-N	0	0	305.330	2.018	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(OC(=O)CC)C=CC(=O)[C@@]21C	ZINC000072107895	191037311	/nfs/dbraw/zinc/03/73/11/191037311.db2.gz	PPVAIKFOTQRXAQ-WOWSFRMASA-N	0	0	318.369	2.351	1	30		DEEFRN
C=C1C(=O)O[C@H]2[C@H]1C/C=C(\C)[C@@H](O)CCC(=C)[C@H]2OC(C)=O	ZINC000144840274	186035719	/nfs/dbraw/zinc/03/57/19/186035719.db2.gz	IUNWNPFOQLQMNV-HYYNLOLMSA-N	0	0	306.358	2.063	1	30		DEEFRN
CC(C)[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1	ZINC000072316564	191120670	/nfs/dbraw/zinc/12/06/70/191120670.db2.gz	NUZFXTFLVQPQAA-ZDUSSCGKSA-N	0	0	315.402	2.479	1	30		DEEFRN
Cc1c(Cl)cccc1NN=C(C(N)=S)C(=O)N1CCCC1	ZINC000004468959	181111501	/nfs/dbraw/zinc/11/15/01/181111501.db2.gz	WUYYFYLBQBPFJY-PDGQHHTCSA-N	0	0	324.837	2.325	2	30		DEEFRN
O=C(O/N=C1/CCS(=O)(=O)c2sccc21)c1ccccc1	ZINC000008672061	181571889	/nfs/dbraw/zinc/57/18/89/181571889.db2.gz	SFPXTFGHYXTMNY-QINSGFPZSA-N	0	0	321.379	2.487	1	30		DEEFRN
COc1ccc(-n2nc(C(N)=NO)c3ccc4n[nH]cc4c32)cc1	ZINC000014945838	181977351	/nfs/dbraw/zinc/97/73/51/181977351.db2.gz	SWPRJSLHHHBABO-UHFFFAOYSA-N	0	0	322.328	2.005	1	30		DEEFRN
CCCn1c([O-])c(C#N)c(C)c(C[N@@H+]2CCC[C@@H](C)C2)c1=O	ZINC000019973693	182172010	/nfs/dbraw/zinc/17/20/10/182172010.db2.gz	QCHBOQHRGXSTIX-GFCCVEGCSA-N	0	0	303.406	2.376	1	30		DEEFRN
CCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	ZINC000036338393	182817318	/nfs/dbraw/zinc/81/73/18/182817318.db2.gz	XTVXDGYXZNQKRA-UHFFFAOYSA-N	0	0	315.391	2.396	1	30	in-vivo	DEEFRN
CCCCCCCCC[C@]1(C)OC[C@@H](COS(N)(=O)=O)O1	ZINC000043439843	183364514	/nfs/dbraw/zinc/36/45/14/183364514.db2.gz	WKNPIAIRBPGEIY-UONOGXRCSA-N	0	0	323.455	2.479	1	30		DEEFRN
Cc1ccc(/C(=N/O)NC(C)C)c(OCc2ccccn2)n1	ZINC000072185623	191073072	/nfs/dbraw/zinc/07/30/72/191073072.db2.gz	IKLHRYPGXGVTOU-UHFFFAOYSA-N	0	0	300.362	2.498	1	30		DEEFRN
C#CCCCC(=O)N(C(=O)C[S@](=O)CC)c1ccccc1	ZINC000001863582	180900146	/nfs/dbraw/zinc/90/01/46/180900146.db2.gz	MLQCCTKUHOODMG-NRFANRHFSA-N	0	0	305.399	2.118	1	30		DEEFRN
COc1ccc(C2=NO[C@@H](C(=O)NO)C2)cc1OC1CCCC1	ZINC000003812216	181046129	/nfs/dbraw/zinc/04/61/29/181046129.db2.gz	OBZABHIWBRSMRC-OAHLLOKOSA-N	0	0	320.345	2.015	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)C[C@@H](OC(C)=O)[C@@H]12	ZINC000005410510	181240402	/nfs/dbraw/zinc/24/04/02/181240402.db2.gz	ODYJJNFWFYUXSS-UMCWRFCTSA-N	0	0	306.358	2.304	1	30		DEEFRN
CO[C@@]1(C)Cc2c(c(C)c(O)c3c2C(=O)C=C(Cl)C3=O)O1	ZINC000005810102	181285477	/nfs/dbraw/zinc/28/54/77/181285477.db2.gz	HJXSUKIKUHSBNY-OAHLLOKOSA-N	0	0	308.717	2.500	1	30		DEEFRN
N#Cc1c(N)n(-c2ccccc2)c2c1C(=O)c1cccnc1C2=O	ZINC000040981094	183154353	/nfs/dbraw/zinc/15/43/53/183154353.db2.gz	DGOTUAFQOOHORD-UHFFFAOYSA-N	0	0	314.304	2.102	1	30		DEEFRN
CO[C@@]12C=CC(=O)C=C1C(=O)c1cc(Br)ccc1O2	ZINC000073160809	191287062	/nfs/dbraw/zinc/28/70/62/191287062.db2.gz	ZVMSMLXSDOAWGY-CQSZACIVSA-N	0	0	321.126	2.432	1	30		DEEFRN
CCO/C(=N/S(=O)(=O)C(F)(F)F)N(C(C)C)C(C)C	ZINC000006009949	181305516	/nfs/dbraw/zinc/30/55/16/181305516.db2.gz	MSDQFYOZKKTPEN-NTEUORMPSA-N	0	0	304.334	2.347	1	30		DEEFRN
CCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189323	182079228	/nfs/dbraw/zinc/07/92/28/182079228.db2.gz	YMNILTLTTOXQKX-QLYPKJEUSA-N	0	0	305.418	2.381	1	30		DEEFRN
COc1ccc(Br)c(NN=C2CCCNC2=O)c1	ZINC000017193338	182079546	/nfs/dbraw/zinc/07/95/46/182079546.db2.gz	IKADOQVFXLZHOR-XNTDXEJSSA-N	0	0	312.167	2.136	1	30		DEEFRN
C[C@H](NC1=NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccc(C#N)cc1	ZINC000040845160	183141448	/nfs/dbraw/zinc/14/14/48/183141448.db2.gz	IKSONMUBGCYHJA-QFYYESIMSA-N	0	0	317.414	2.368	1	30		DEEFRN
CCOC(=O)[C@H]1C(=O)C=C(NC(=O)c2ccc(C)cc2)C[C@@H]1C	ZINC000040872992	183145290	/nfs/dbraw/zinc/14/52/90/183145290.db2.gz	PKNXAYWIXPCTBX-BLLLJJGKSA-N	0	0	315.369	2.397	1	30		DEEFRN
O=C(CCC1=CCCN(CCc2ccc(Cl)cc2)C1=O)NO	ZINC000064539325	184299321	/nfs/dbraw/zinc/29/93/21/184299321.db2.gz	KRZNWKYLYVWYDQ-UHFFFAOYSA-N	0	0	322.792	2.327	1	30		DEEFRN
COC1=CC(=O)[C@@](O)(CC(C)=O)c2ccc3cc(O)ccc3c21	ZINC000014817140	560226523	/nfs/dbraw/zinc/22/65/23/560226523.db2.gz	SWSOAHKDNLMNLA-GOSISDBHSA-N	0	0	312.321	2.282	1	30	biogenic,in-vitro	DEEFRN
O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1/N=C\c1cccc2ccccc12	ZINC000004742793	181145908	/nfs/dbraw/zinc/14/59/08/181145908.db2.gz	SYFNHMPPJCTHLW-JOBMMYMQSA-N	0	0	318.332	2.112	1	30		DEEFRN
COc1ccc([C@@H]2[C@@H](C)[C@@H]3C(=O)C=C(OC)C(=O)[C@H]23)cc1OC	ZINC000017216904	182079851	/nfs/dbraw/zinc/07/98/51/182079851.db2.gz	RWEAKXVIDIGXGD-BBAHRVQJSA-N	0	0	316.353	2.352	1	30		DEEFRN
C=CCNC(=O)[C@](C)(C(C)C)N(C(=O)c1cccnc1)C1CC1	ZINC000028953359	182547070	/nfs/dbraw/zinc/54/70/70/182547070.db2.gz	QRYRSVDNNGPOCP-SFHVURJKSA-N	0	0	315.417	2.403	1	30		DEEFRN
CCCCNC1=CC(=O)c2c(C(=O)OC)c(C)nc(C)c2C1=O	ZINC000040431146	183066187	/nfs/dbraw/zinc/06/61/87/183066187.db2.gz	BFCFIXIERSDBKQ-UHFFFAOYSA-N	0	0	316.357	2.138	1	30		DEEFRN
COc1cc(C(=O)/C=C/c2nccn2C)cc(OC)c1OC	ZINC000057737399	184050345	/nfs/dbraw/zinc/05/03/45/184050345.db2.gz	QKHQSCZXAOTYIV-AATRIKPKSA-N	0	0	302.330	2.342	1	30		DEEFRN
COC(=O)c1sc2cc(C#Cc3ccccn3)cnc2c1N	ZINC000066077103	184386869	/nfs/dbraw/zinc/38/68/69/184386869.db2.gz	XLNOKSQYWXEZBT-UHFFFAOYSA-N	0	0	309.350	2.460	1	30		DEEFRN
O=C(Nc1ccc(F)cc1)N[C@H](C(=O)NO)c1ccccc1	ZINC000095561367	185379973	/nfs/dbraw/zinc/37/99/73/185379973.db2.gz	TZGBHKOCVKUVJD-ZDUSSCGKSA-N	0	0	303.293	2.194	1	30		DEEFRN
COc1ccc(C#Cc2ccc(C(=O)N3CC[C@@H](O)C3)cc2)cc1	ZINC000096927982	185392069	/nfs/dbraw/zinc/39/20/69/185392069.db2.gz	OCZFAEDWUJAIGZ-GOSISDBHSA-N	0	0	321.376	2.302	1	30		DEEFRN
CC(C)[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O	ZINC000096941753	185393212	/nfs/dbraw/zinc/39/32/12/185393212.db2.gz	IKORTLLVHLYTSZ-SOUVJXGZSA-N	0	0	300.358	2.310	1	30		DEEFRN
O=C1C=C2OC[C@@](O)(Cc3ccccc3)c3cccc(c32)C1=O	ZINC000072108491	191037604	/nfs/dbraw/zinc/03/76/04/191037604.db2.gz	GWIAICGWVZLAEW-IBGZPJMESA-N	0	0	306.317	2.253	1	30		DEEFRN
C[C@H](NC1=CC(=O)c2ncccc2C1=O)[C@H](O)c1ccccc1	ZINC000005503421	181250880	/nfs/dbraw/zinc/25/08/80/181250880.db2.gz	QGPJZWANENWRKK-GTNSWQLSSA-N	0	0	308.337	2.056	1	30		DEEFRN
C[C@@H](Nc1c(Nc2ccc(C#N)cc2O)c(=O)c1=O)C(C)(C)C	ZINC000013806482	181899349	/nfs/dbraw/zinc/89/93/49/181899349.db2.gz	CKLRVRUXJIDDFW-BARMFCDJSA-N	0	0	313.357	2.118	1	30		DEEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccccc2=O)[C@]1(C)O	ZINC000013825231	181903082	/nfs/dbraw/zinc/90/30/82/181903082.db2.gz	MENJPWFNZDJJDR-AEFFLSMTSA-N	0	0	310.353	2.231	1	30		DEEFRN
C/C=C(/C)C(=O)OCc1nccc2c1C(=O)C(OC)=C(C)C2=O	ZINC000014685418	181965418	/nfs/dbraw/zinc/96/54/18/181965418.db2.gz	JGSPEFLRDJUZIE-UITAMQMPSA-N	0	0	315.325	2.390	1	30		DEEFRN
COC(=O)[C@H]1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O	ZINC000061942729	184198141	/nfs/dbraw/zinc/19/81/41/184198141.db2.gz	NONXBNLPMDAPFH-AWEZNQCLSA-N	0	0	313.353	2.215	3	30		DEEFRN
O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NO	ZINC000028527909	581101723	/nfs/dbraw/zinc/10/17/23/581101723.db2.gz	VNUHFKHIYWNVCQ-VQHVLOKHSA-N	0	0	322.320	2.001	1	30		DEEFRN
CC(C)[C@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/[O-]	ZINC000027561573	182479088	/nfs/dbraw/zinc/47/90/88/182479088.db2.gz	DQWACTSZKIYABE-KRWDZBQOSA-O	0	0	312.393	2.171	1	30		DEEFRN
COc1ccc(C[C@H]2/C(=N/O)CCN2C(=O)[C@@H](C)CS)cc1	ZINC000043013780	183327692	/nfs/dbraw/zinc/32/76/92/183327692.db2.gz	MLDDNCAPYNCRSS-BIJSYOGQSA-N	0	0	322.430	2.235	1	30		DEEFRN
CCOC(=O)CSc1c(C#N)c2c(c3nncn31)CCCC2	ZINC000066112644	184390474	/nfs/dbraw/zinc/39/04/74/184390474.db2.gz	PANUCSFNYBJTGQ-UHFFFAOYSA-N	0	0	316.386	2.135	1	30		DEEFRN
CC(=NNC(=S)N1CCCCC1)c1nc2cccnc2[nH]1	ZINC000017257669	190643218	/nfs/dbraw/zinc/64/32/18/190643218.db2.gz	SHVJLVNFRUBXIW-VCHYOVAHSA-N	0	0	302.407	2.042	1	30		DEEFRN
COC1=CC(=O)[C@@]2(O[C@H]2C)C(=O)C1C(=O)C=Cc1ccccc1	ZINC000073162167	191287104	/nfs/dbraw/zinc/28/71/04/191287104.db2.gz	DOERRLYNDRSYTM-JLJODREXSA-N	0	0	312.321	2.352	1	30		DEEFRN
Cc1nc2cnc(Oc3ccccc3)nc2n(CCC#N)c1=O	ZINC000004238364	181086960	/nfs/dbraw/zinc/08/69/60/181086960.db2.gz	WMKCYNXSPKVKFA-UHFFFAOYSA-N	0	0	307.313	2.201	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@H](OC(C)=O)C[C@@H]12	ZINC000006004805	181305110	/nfs/dbraw/zinc/30/51/10/181305110.db2.gz	QMKVWBGFFNUWNW-GWNGARBMSA-N	0	0	306.358	2.304	1	30		DEEFRN
CC1=C(c2ccc(C#N)c(Cl)c2C)C(=O)N2CC[C@H](O)[C@@H]12	ZINC000014967255	181979838	/nfs/dbraw/zinc/97/98/38/181979838.db2.gz	NEHDVDXRTNOXMK-SWLSCSKDSA-N	0	0	302.761	2.269	1	30		DEEFRN
CCCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189316	182079387	/nfs/dbraw/zinc/07/93/87/182079387.db2.gz	YMNILTLTTOXQKX-DGYNHUQFSA-N	0	0	305.418	2.381	1	30		DEEFRN
C=CCNC(=O)[C@@](C)(C(C)C)N(C(=O)c1cccnc1)C1CC1	ZINC000028953357	182546491	/nfs/dbraw/zinc/54/64/91/182546491.db2.gz	QRYRSVDNNGPOCP-GOSISDBHSA-N	0	0	315.417	2.403	1	30		DEEFRN
CC[C@@H](CCO)/C(=C/C(=O)CCc1ccc(O)c(OC)c1)CO	ZINC000085625216	560069440	/nfs/dbraw/zinc/06/94/40/560069440.db2.gz	WEPCDYGCEIOPPE-AYYGCFCKSA-N	0	0	322.401	2.230	1	30	biogenic,in-vitro	DEEFRN
Cc1cccc2c1[C@@H]1O[C@@H](C)[C@@H](C(=O)[C@@H]3OC3(C)C)[C@H]1C(=O)O2	ZINC000095486057	290904521	/nfs/dbraw/zinc/90/45/21/290904521.db2.gz	WFKRAFSBECAXFR-OFQRWPDDSA-N	0	0	316.353	2.353	1	30	biogenic,in-vitro	DEEFRN
CC(=O)NC1=C(NCCC(C)C)C(=O)c2ccccc2C1=O	ZINC000005501025	181250790	/nfs/dbraw/zinc/25/07/90/181250790.db2.gz	FYPXXCIMZZLZSR-UHFFFAOYSA-N	0	0	300.358	2.049	1	30		DEEFRN
Cc1cccc(/C=N/NC(=S)N(C)CCc2ccccn2)n1	ZINC000005579664	181259499	/nfs/dbraw/zinc/25/94/99/181259499.db2.gz	VXLQGSTWRCRJRA-LDADJPATSA-N	0	0	313.430	2.168	1	30		DEEFRN
CC(C)N(C(C)C)S(=O)(=O)C[C@@]12CC[C@@H](C/C1=N\O)C2	ZINC000006009894	181305601	/nfs/dbraw/zinc/30/56/01/181305601.db2.gz	NJYVNOMRLMLSSH-OJFADLDKSA-N	0	0	302.440	2.455	1	30		DEEFRN
COCCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C	ZINC000013816561	181900830	/nfs/dbraw/zinc/90/08/30/181900830.db2.gz	LZANLGMZKRTCTL-HNNXBMFYSA-N	0	0	306.337	2.401	3	30		DEEFRN
NS(=O)(=O)Oc1ccc(C(=O)/C=C/c2ccccc2)cc1	ZINC000026573185	182445890	/nfs/dbraw/zinc/44/58/90/182445890.db2.gz	OHRKDOLDPKANJQ-IZZDOVSWSA-N	0	0	303.339	2.165	1	30		DEEFRN
CN(CC#CC#CC(C)(C)C)c1cccc2c1C[C@H](O)C(=O)N2	ZINC000029228945	182556843	/nfs/dbraw/zinc/55/68/43/182556843.db2.gz	TUMYKOFWDQYFIV-KRWDZBQOSA-N	0	0	310.397	2.031	1	30		DEEFRN
COc1ccc(-c2c(C#N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1	ZINC000040834583	183140381	/nfs/dbraw/zinc/14/03/81/183140381.db2.gz	URCQAJSVONHCLU-UHFFFAOYSA-N	0	0	321.336	2.271	1	30		DEEFRN
CCCCCCCCC[C@]1(C)OC[C@H](COS(N)(=O)=O)O1	ZINC000043439840	183364018	/nfs/dbraw/zinc/36/40/18/183364018.db2.gz	WKNPIAIRBPGEIY-ZIAGYGMSSA-N	0	0	323.455	2.479	1	30		DEEFRN
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12	ZINC000096903539	185390498	/nfs/dbraw/zinc/39/04/98/185390498.db2.gz	NEBROCOVJBQSTF-IUPKNAOTSA-N	0	0	304.342	2.105	1	30		DEEFRN
CCOC(=O)[C@H]1[C@@]2(C)C=CC(=O)[C@@]2(C)O[P@@]1(=O)OCC	ZINC000169363004	197746033	/nfs/dbraw/zinc/74/60/33/197746033.db2.gz	RHNFMTDDUWQFAO-YBQGDOTASA-N	0	0	302.263	2.082	1	30		DEEFRN
C#CCN(C)Cc1coc(-c2cc(OC)c(OC)c(OC)c2)n1	ZINC000072182737	191071899	/nfs/dbraw/zinc/07/18/99/191071899.db2.gz	RIBHCJRDJIFWMG-UHFFFAOYSA-N	0	0	316.357	2.432	1	30		DEEFRN
Cc1cccc2c1[C@@H]1O[C@H](C)[C@@H](C(=O)[C@@H]3OC3(C)C)[C@H]1C(=O)O2	ZINC000095486058	290904515	/nfs/dbraw/zinc/90/45/15/290904515.db2.gz	WFKRAFSBECAXFR-CEMKBHKYSA-N	0	0	316.353	2.353	1	30	biogenic,in-vitro	DEEFRN
CCCCCCCCCCOC1C(=O)C(=O)O[C@@H]1[C@H](O)CO	ZINC000043219396	183344896	/nfs/dbraw/zinc/34/48/96/183344896.db2.gz	KLLFMDSXSMALCD-TZMCWYRMSA-N	0	0	316.394	2.192	1	30		DEEFRN
CCOC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C#N)cc2)C1	ZINC000061927455	184196267	/nfs/dbraw/zinc/19/62/67/184196267.db2.gz	ZYTUDIVNVPCWJC-KRWDZBQOSA-N	0	0	300.358	2.364	3	30		DEEFRN
Cc1nc2cnc(Nc3ccccc3)nc2n(CCC#N)c1=O	ZINC000004238746	181086836	/nfs/dbraw/zinc/08/68/36/181086836.db2.gz	YNZDABWAIVAJLW-UHFFFAOYSA-N	0	0	306.329	2.152	1	30		DEEFRN
C=C(CN1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C)C(=O)OCC	ZINC000006385558	181336275	/nfs/dbraw/zinc/33/62/75/181336275.db2.gz	BGNNXDORPMXXML-LBPRGKRZSA-N	0	0	315.373	2.065	1	30		DEEFRN
CCC(/C=C/C(=O)N[C@@H](C)C=O)=C\c1ccc2c(c1)OCO2	ZINC000040914419	183148334	/nfs/dbraw/zinc/14/83/34/183148334.db2.gz	UZBLDLKIJWHYQF-TYQJYRSQSA-N	0	0	301.342	2.469	1	30		DEEFRN
O=C1c2cccc3c2C(=NS3(=O)=O)C=C1Nc1ccccc1	ZINC000096908202	185390706	/nfs/dbraw/zinc/39/07/06/185390706.db2.gz	XNWOABLRFSOLOR-UHFFFAOYSA-N	0	0	310.334	2.370	1	30		DEEFRN
C[C@H]1C/C=C/[C@@H](O)CC=CC(=O)Cc2cccc(O)c2C(=O)O1	ZINC000169369894	197746277	/nfs/dbraw/zinc/74/62/77/197746277.db2.gz	NIMIQOAJWDUION-ZQODNUGNSA-N	0	0	316.353	2.316	1	30		DEEFRN
CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1	ZINC000004238630	181087131	/nfs/dbraw/zinc/08/71/31/181087131.db2.gz	IIMTYLBOCNUWKQ-UHFFFAOYSA-N	0	0	320.356	2.199	1	30		DEEFRN
c1nn(-c2ccccn2)c2ncnc(N=NCc3ccncc3)c12	ZINC000014946173	181977046	/nfs/dbraw/zinc/97/70/46/181977046.db2.gz	KQBDDQCIJKJHMD-ZVBGSRNCSA-N	0	0	316.328	2.052	1	30		DEEFRN
N#C[C@@H]1[C@H](c2ccc(Br)cc2)N2CCCN2[C@@H]1C#N	ZINC000019172021	182106865	/nfs/dbraw/zinc/10/68/65/182106865.db2.gz	MHPZYQNZVBZTQQ-MJBXVCDLSA-N	0	0	317.190	2.458	1	30		DEEFRN
CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC=C3[C@H]12	ZINC000100091096	193794333	/nfs/dbraw/zinc/79/43/33/193794333.db2.gz	MZMGICPQNSXAGE-SRSSHDMCSA-N	0	0	316.353	2.477	1	30	in-vitro	DEEFRN
COc1ccc(C[C@H](C(=O)[O-])[N+](C)(C)C)cc1Br	ZINC000013346947	717108039	/nfs/dbraw/zinc/10/80/39/717108039.db2.gz	MXBSPECGIOXMBV-LLVKDONJSA-O	0	0	317.203	2.160	1	30		DEEFRN
CC(=O)OC[C@H]1O[C@@H](C#CC2=CCCCC2)C=C[C@@H]1OC(C)=O	ZINC000007992116	190629489	/nfs/dbraw/zinc/62/94/89/190629489.db2.gz	GTZYQUOYZHVAFZ-OKZBNKHCSA-N	0	0	318.369	2.309	1	30		DEEFRN
O=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1	ZINC000197618119	539722459	/nfs/dbraw/zinc/72/24/59/539722459.db2.gz	LJYNSIUTUVNOQT-UHFFFAOYSA-N	0	0	322.368	2.164	1	30		DEEFRN
CN(C)C(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1	ZINC000072118279	191038706	/nfs/dbraw/zinc/03/87/06/191038706.db2.gz	RXIFJZIBHKXFSA-NBVRZTHBSA-N	0	0	302.378	2.409	1	30		DEEFRN
C#CCNc1nc(CC)nc2c1nnn2Cc1ccccc1F	ZINC000004985454	181185147	/nfs/dbraw/zinc/18/51/47/181185147.db2.gz	UKBRVJKWGPYFBD-UHFFFAOYSA-N	0	0	310.336	2.016	3	30		DEEFRN
CCOc1nc(NC(=O)Cc2ccc(C)cc2)cc(N)c1C#N	ZINC000014960051	181978804	/nfs/dbraw/zinc/97/88/04/181978804.db2.gz	OCGXTBFQADYTFI-UHFFFAOYSA-N	0	0	310.357	2.424	1	30		DEEFRN
C=CCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189392	182079171	/nfs/dbraw/zinc/07/91/71/182079171.db2.gz	DPQGNKKFTGNMBY-QLYPKJEUSA-N	0	0	303.402	2.157	1	30		DEEFRN
O=C[C@@H](Cc1ccccc1)[NH2+][C@H](CCc1ccccc1)C(=O)[O-]	ZINC000027644603	182484981	/nfs/dbraw/zinc/48/49/81/182484981.db2.gz	MFDOLMVGTJHCAM-QZTJIDSGSA-N	0	0	311.381	2.472	1	30		DEEFRN
CC(C)NC(=S)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	ZINC000029395696	182563950	/nfs/dbraw/zinc/56/39/50/182563950.db2.gz	IFMVUMNMUOWNLF-UONOGXRCSA-N	0	0	319.430	2.415	1	30		DEEFRN
C=C(C)[C@@H](O)C=C1C(=O)c2cccc(OC)c2C(=O)C1OC	ZINC000040835785	183140441	/nfs/dbraw/zinc/14/04/41/183140441.db2.gz	QZJGWBYRONMDNW-LBPRGKRZSA-N	0	0	302.326	2.302	1	30		DEEFRN
C=CCOc1ncnc2c1ncn2[C@@H]1COc2ccccc2CO1	ZINC000040980470	183154182	/nfs/dbraw/zinc/15/41/82/183154182.db2.gz	CTXNBWXVFBZYHD-AWEZNQCLSA-N	0	0	324.340	2.499	1	30		DEEFRN
N#Cc1ccc([C@@]23OCCN2CCn2nc4ccccc4c23)cc1	ZINC000061947779	184198060	/nfs/dbraw/zinc/19/80/60/184198060.db2.gz	TUTKDGOJBIHQJD-IBGZPJMESA-N	0	0	316.364	2.455	3	30		DEEFRN
COc1ccc(C#Cc2ccc(C(=O)N3CC[C@H](O)C3)cc2)cc1	ZINC000096927981	185392061	/nfs/dbraw/zinc/39/20/61/185392061.db2.gz	OCZFAEDWUJAIGZ-SFHVURJKSA-N	0	0	321.376	2.302	1	30		DEEFRN
COC1=C[C@]2(OC)Oc3ccc(Cl)cc3C(=O)C2=CC1=O	ZINC000073196492	191290269	/nfs/dbraw/zinc/29/02/69/191290269.db2.gz	KLQHQYKMBVBSBQ-HNNXBMFYSA-N	0	0	306.701	2.297	1	30		DEEFRN
COc1ccc(C2CC(=O)C(=CNCCO)C(=O)C2)cc1OC	ZINC000004179994	181082461	/nfs/dbraw/zinc/08/24/61/181082461.db2.gz	WIILKWZZLQTHRN-SGEFVQMOSA-N	0	0	319.357	2.026	1	30		DEEFRN
N#CCCN1C(=O)N[C@H](Cc2cccc(C(F)(F)F)c2)C1=O	ZINC000027524970	182475245	/nfs/dbraw/zinc/47/52/45/182475245.db2.gz	ANBNRKJUWGNONY-LLVKDONJSA-N	0	0	311.263	2.082	1	30		DEEFRN
CCc1cc(C#N)ccc1CNc1c(NC(C)(C)C)c(=O)c1=O	ZINC000028225750	182513309	/nfs/dbraw/zinc/51/33/09/182513309.db2.gz	ZZWDDJYAFMGCNU-SIBCGJTDSA-N	0	0	311.385	2.208	1	30		DEEFRN
O=C1NC(=O)N(N=Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]1O	ZINC000038796603	183010387	/nfs/dbraw/zinc/01/03/87/183010387.db2.gz	NJJHXFCHUUJRIV-DFWYYUMKSA-N	0	0	303.249	2.130	1	30		DEEFRN
N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	ZINC000044416857	183408569	/nfs/dbraw/zinc/40/85/69/183408569.db2.gz	LJAHJUUIGGXDGY-UHFFFAOYSA-N	0	0	315.691	2.438	1	30		DEEFRN
C[C@]1(COC2=CC(=O)[C@H]3C(=O)c4ccccc4O[C@@H]3C2)CO1	ZINC000064475021	184298022	/nfs/dbraw/zinc/29/80/22/184298022.db2.gz	CTMKYRAEIMUWMJ-INMHGKMJSA-N	0	0	300.310	2.391	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12	ZINC000005492612	560110067	/nfs/dbraw/zinc/11/00/67/560110067.db2.gz	QMKVWBGFFNUWNW-ZUNXVODXSA-N	0	0	306.358	2.304	1	30	biogenic	DEEFRN
C=C(C(=O)OC)[C@H]1C[C@H]2C(=C)CC[C@@H](O)[C@]2(C)C[C@H]1OC(C)=O	ZINC000013486499	560217621	/nfs/dbraw/zinc/21/76/21/560217621.db2.gz	QXAZGXBDPJWAEF-ORDFZIBCSA-N	0	0	322.401	2.391	1	30	biogenic,in-vitro	DEEFRN
COc1ncc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)cn1	ZINC000067723152	640631621	/nfs/dbraw/zinc/63/16/21/640631621.db2.gz	XGLAYJGKCIFQJV-UHFFFAOYSA-N	0	0	306.329	2.007	1	30		DEEFRN
CC[C@H](C)[C@H](NC(=O)NCCCCc1ccccc1)C(=O)NO	ZINC000095563448	185380098	/nfs/dbraw/zinc/38/00/98/185380098.db2.gz	NDTZCIHIGLGCTF-ZFWWWQNUSA-N	0	0	321.421	2.229	1	30		DEEFRN
N#Cc1cc(-c2cc(=O)[nH]c(N)n2)ccc1OCc1ccccc1	ZINC000095585084	185381817	/nfs/dbraw/zinc/38/18/17/185381817.db2.gz	MSDGRKBLXXNAMF-UHFFFAOYSA-N	0	0	318.336	2.470	1	30		DEEFRN
NC(N)=N/N=C/c1c(-c2ccccc2)nc2sc(Cl)cn12	ZINC000073140733	191282325	/nfs/dbraw/zinc/28/23/25/191282325.db2.gz	RKVBISYCPBJKBQ-UBKPWBPPSA-N	0	0	318.793	2.324	1	30		DEEFRN
N#C[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21	ZINC000004475365	181112266	/nfs/dbraw/zinc/11/22/66/181112266.db2.gz	LMDBIYXDSSGXSI-CQSZACIVSA-N	0	0	308.337	2.369	1	30		DEEFRN
CCc1cc2c(o1)c(OC)ncc2C(=O)Nc1ncncc1C#N	ZINC000013437951	181850147	/nfs/dbraw/zinc/85/01/47/181850147.db2.gz	CMQJWHDXTPYSNM-UHFFFAOYSA-N	0	0	323.312	2.313	1	30		DEEFRN
O=C1Nc2ccccc2/C1=N/NC(=S)Nc1cccc(F)c1	ZINC000040141382	183039100	/nfs/dbraw/zinc/03/91/00/183039100.db2.gz	IAHVOMJTWFYQJH-UHFFFAOYSA-N	0	0	314.345	2.469	1	30		DEEFRN
Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(F)cc1)c(C#N)[n+]2[O-]	ZINC000040835564	183140018	/nfs/dbraw/zinc/14/00/18/183140018.db2.gz	CHGOQGQJJITGCQ-UHFFFAOYSA-N	0	0	309.300	2.401	1	30		DEEFRN
COc1ccc2c(c1)occ(C#CCOC(=O)C(C)C)c2=O	ZINC000064560595	184299941	/nfs/dbraw/zinc/29/99/41/184299941.db2.gz	BESRYIHWHIQVQD-UHFFFAOYSA-N	0	0	300.310	2.352	1	30		DEEFRN
Cc1nnc(N=NCc2ccc(-c3ccccc3F)o2)n1N	ZINC000015961587	526355026	/nfs/dbraw/zinc/35/50/26/526355026.db2.gz	BPJNKCPJNVFKCE-IUXPMGMMSA-N	0	0	300.297	2.145	1	30		DEEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(CC[C@H](C)OC(C)=O)O[C@@H]3C[C@H]12	ZINC000095909174	560059946	/nfs/dbraw/zinc/05/99/46/560059946.db2.gz	XYXSSTQSUDGMMV-GVNLXRRGSA-N	0	0	308.374	2.384	1	30	biogenic,in-vitro	DEEFRN
C[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cn1)C(C)(C)O	ZINC000096933581	185392805	/nfs/dbraw/zinc/39/28/05/185392805.db2.gz	FWSSNZRHTAACBP-CQSZACIVSA-N	0	0	308.381	2.371	1	30		DEEFRN
C/C(=N\NC(N)=S)[C@@H](C)Oc1cccc(Br)c1	ZINC000103271200	185443151	/nfs/dbraw/zinc/44/31/51/185443151.db2.gz	OBDYZZDJCNBRKM-WPIAHNSYSA-N	0	0	316.224	2.426	1	30		DEEFRN
C=CCn1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21	ZINC000005832671	181287885	/nfs/dbraw/zinc/28/78/85/181287885.db2.gz	GSOZKFOQLRTMTO-UHFFFAOYSA-N	0	0	305.337	2.348	1	30		DEEFRN
Cc1c(Cl)c(C#N)ccc1N1C(=O)N2CC[C@H](O)[C@H]2[C@H]1C	ZINC000014967221	181979666	/nfs/dbraw/zinc/97/96/66/181979666.db2.gz	CISLHASSAIGRLX-LJWDBELGSA-N	0	0	305.765	2.284	1	30		DEEFRN
C[C@@H](NNC(=S)N1CC2CCC(CC2)C1)c1cccnn1	ZINC000026971920	182460135	/nfs/dbraw/zinc/46/01/35/182460135.db2.gz	KYEXFPHODZIKBC-PNESKVBLSA-N	0	0	305.451	2.450	1	30		DEEFRN
O=C1C=C2c3c4c(c5c(c3N=C2CC1)N=C1C=CCCC=51)=CN=C4	ZINC000029056452	182550855	/nfs/dbraw/zinc/55/08/55/182550855.db2.gz	PHDKVGDOQAPEIU-UHFFFAOYSA-N	0	0	311.344	2.276	1	30		DEEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C	ZINC000040936180	183148777	/nfs/dbraw/zinc/14/87/77/183148777.db2.gz	KAWBOPKLHZHXET-JSGCOSHPSA-N	0	0	324.446	2.232	1	30		DEEFRN
COc1ccc(CN=Nc2nc(N)cc(Cl)n2)cc1OC	ZINC000004595698	523446995	/nfs/dbraw/zinc/44/69/95/523446995.db2.gz	RRMPYZNGEFRHNU-FRKPEAEDSA-N	0	0	307.741	2.175	3	30		DEEFRN
COc1ccc([C@@H]2[C@@H](C)[C@H]3C(=O)C=C(OC)C(=O)[C@H]23)cc1OC	ZINC000095551267	185379226	/nfs/dbraw/zinc/37/92/26/185379226.db2.gz	RWEAKXVIDIGXGD-GASVACMRSA-N	0	0	316.353	2.352	1	30		DEEFRN
C=CC[C@@]12OC[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O	ZINC000095586097	185381574	/nfs/dbraw/zinc/38/15/74/185381574.db2.gz	WSCCRZWUYZCJAZ-GTXVLXIYSA-N	0	0	324.332	2.196	1	30		DEEFRN
COCCN1CCc2nc(C#Cc3ccccc3)sc2C1=O	ZINC000072315044	191121113	/nfs/dbraw/zinc/12/11/13/191121113.db2.gz	YEGGTYXKNVWGDJ-UHFFFAOYSA-N	0	0	312.394	2.188	1	30		DEEFRN
COC(=O)c1c2cc(OC)ccn2c2c1C(=O)C(C)=C(C)C2=O	ZINC000073221237	191294474	/nfs/dbraw/zinc/29/44/74/191294474.db2.gz	KOPOEZGPPPRBLQ-UHFFFAOYSA-N	0	0	313.309	2.450	1	30		DEEFRN
CCn1cc(C(=O)NO)c(=O)c2ccc(-c3ccncc3)cc21	ZINC000005848315	181289358	/nfs/dbraw/zinc/28/93/58/181289358.db2.gz	FOUGVWDLFAGGLY-UHFFFAOYSA-N	0	0	309.325	2.202	1	30		DEEFRN
CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C/C1=N\O)C2	ZINC000005962876	181301263	/nfs/dbraw/zinc/30/12/63/181301263.db2.gz	NJYVNOMRLMLSSH-QVAJCFKASA-N	0	0	302.440	2.455	1	30		DEEFRN
Cc1cccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)c1	ZINC000013612585	181869081	/nfs/dbraw/zinc/86/90/81/181869081.db2.gz	QUEUOMCGRMRSNU-UHFFFAOYSA-N	0	0	310.382	2.467	1	30		DEEFRN
COc1ccc(C=NN=c2cc(N(C)C)[nH]c(N(C)C)n2)cc1	ZINC000033395645	182708990	/nfs/dbraw/zinc/70/89/90/182708990.db2.gz	KDHMYSSPRFRNGI-BOPFTXTBSA-N	0	0	314.393	2.063	1	30		DEEFRN
CCN(CC)C(=S)NN=C(c1ccccn1)c1ccccn1	ZINC000095563726	185380314	/nfs/dbraw/zinc/38/03/14/185380314.db2.gz	REOBCIJTXRJSDY-UHFFFAOYSA-N	0	0	313.430	2.445	1	30		DEEFRN
COc1ccc(/C(=N\NC(=S)N(C)C)c2ccccn2)cc1	ZINC000095598102	185382302	/nfs/dbraw/zinc/38/23/02/185382302.db2.gz	FQJKXZHJSPMEBB-OBGWFSINSA-N	0	0	314.414	2.279	1	30		DEEFRN
C/C(=N\N(C)C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1	ZINC000005385655	181237353	/nfs/dbraw/zinc/23/73/53/181237353.db2.gz	WCIOANJIAQWFFW-DNTJNYDQSA-N	0	0	304.785	2.247	1	30		DEEFRN
N#C[C@@H](C(=NN)C(=O)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000005722094	181277373	/nfs/dbraw/zinc/27/73/73/181277373.db2.gz	WPAFLQXYBZWZOR-ZEBKQRNQSA-N	0	0	302.337	2.485	1	30		DEEFRN
CCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC	ZINC000036389069	182822060	/nfs/dbraw/zinc/82/20/60/182822060.db2.gz	MFOLPHUUACDQIU-HNNXBMFYSA-N	0	0	301.390	2.373	3	30		DEEFRN
C=CCN1C[C@H]2C(=O)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040951712	183150785	/nfs/dbraw/zinc/15/07/85/183150785.db2.gz	LEUQJCVFQIUAOG-WBVHZDCISA-N	0	0	300.402	2.099	1	30		DEEFRN
O=C(CCC1=CCCN(CCc2ccccc2Cl)C1=O)NO	ZINC000064539324	184299328	/nfs/dbraw/zinc/29/93/28/184299328.db2.gz	IUGHUHZABVJDBM-UHFFFAOYSA-N	0	0	322.792	2.327	1	30		DEEFRN
N#Cc1c2c(sc1N1C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C1=O)CCC2	ZINC000018007430	294867946	/nfs/dbraw/zinc/86/79/46/294867946.db2.gz	CLCLLWZMEUUPMJ-WAYYCVMKSA-N	0	0	310.378	2.420	2	30		DEEFRN
O=C1C(=O)C(c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21	ZINC000095486352	560061503	/nfs/dbraw/zinc/06/15/03/560061503.db2.gz	UMXYMLMBQKTCNB-UHFFFAOYSA-N	0	0	300.266	2.217	1	30	biogenic,in-vitro	DEEFRN
CC(C)C[C@H](NC(=O)NCc1cccc(Cl)c1)C(=O)NO	ZINC000095587681	185381610	/nfs/dbraw/zinc/38/16/10/185381610.db2.gz	RWIGPNFZQZONOD-LBPRGKRZSA-N	0	0	313.785	2.059	1	30		DEEFRN
CO[C@]12C=CC(=O)C=C1C(=O)c1cc(Br)ccc1O2	ZINC000073160812	191287294	/nfs/dbraw/zinc/28/72/94/191287294.db2.gz	ZVMSMLXSDOAWGY-AWEZNQCLSA-N	0	0	321.126	2.432	1	30		DEEFRN
C=C1C(=O)O[C@H]2C[C@@H](COC(C)=O)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12	ZINC000073156562	191285984	/nfs/dbraw/zinc/28/59/84/191285984.db2.gz	UGZPAZLOJSSVQY-WLZFUECHSA-N	0	0	306.358	2.043	1	30	in-vitro	DEEFRN
Cc1cc(C)cc(NC(=O)NOCCCCCC(=O)NO)c1	ZINC000095593791	193446698	/nfs/dbraw/zinc/44/66/98/193446698.db2.gz	XNOOCDIKLNJTAY-UHFFFAOYSA-N	0	0	309.366	2.422	1	30		DEEFRN
Nc1cc2c(cc1C(=O)[C@H]1O[C@@H]1c1ccccc1F)OCO2	ZINC000027747069	182490273	/nfs/dbraw/zinc/49/02/73/182490273.db2.gz	PXPCORBDHOKKDU-HZPDHXFCSA-N	0	0	301.273	2.459	1	30		DEEFRN
Cn1cc(-c2ccc3c(c2)CCN/C3=N\O)c(-c2ccncc2)n1	ZINC000040974452	183153908	/nfs/dbraw/zinc/15/39/08/183153908.db2.gz	OHZUFQGNOLPVKE-UHFFFAOYSA-N	0	0	319.368	2.431	1	30		DEEFRN
C=C(C)[C@@H](O)Cc1c(OC)c2cccc(OC)c2n(C)c1=O	ZINC000033830531	560088849	/nfs/dbraw/zinc/08/88/49/560088849.db2.gz	BIJMYZRFCGRNCV-ZDUSSCGKSA-N	0	0	303.358	2.035	1	30	biogenic,in-vitro	DEEFRN
C#Cc1cccc(N2C(=O)Cc3cc(OC)cc(OC)c3C2=O)c1	ZINC000096929801	185392177	/nfs/dbraw/zinc/39/21/77/185392177.db2.gz	WWAAKCMDIHKQCL-UHFFFAOYSA-N	0	0	321.332	2.415	1	30		DEEFRN
Cc1nnc(N=Cc2c([O-])[o+]nn2-c2ccc(Cl)cc2)s1	ZINC000103286694	185444465	/nfs/dbraw/zinc/44/44/65/185444465.db2.gz	QTXHGFKLWFJLMM-UHFFFAOYSA-O	0	0	322.757	2.221	1	30		DEEFRN
O=C(/C=C/c1ccc2c(c1)CN(C(=O)Cc1ccccc1)C2)NO	ZINC000072176235	191071276	/nfs/dbraw/zinc/07/12/76/191071276.db2.gz	WUGRYAJUCLYESW-VQHVLOKHSA-N	0	0	322.364	2.290	1	30		DEEFRN
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12	ZINC000013324595	290899785	/nfs/dbraw/zinc/89/97/85/290899785.db2.gz	OSFQXWBKJKNDSB-YXAFHOACSA-N	0	0	306.358	2.065	1	30	biogenic	DEEFRN
O=C(/C=C/c1ccco1)c1ccc(NC(=O)CO[N+](=O)[O-])cc1	ZINC000073197325	191291672	/nfs/dbraw/zinc/29/16/72/191291672.db2.gz	OCSKOLDCWKRZRX-BQYQJAHWSA-N	0	0	316.269	2.323	1	30		DEEFRN
C[C@]12CCC(=O)[C@@H](CCC3=CC(=O)C=CC3=O)[C@@H]1CCC2=O	ZINC000073257548	191296767	/nfs/dbraw/zinc/29/67/67/191296767.db2.gz	VYZCIPDDACPAQS-DEYYWGMASA-N	0	0	300.354	2.366	1	30		DEEFRN
C=CCN1Cc2c(C(=O)OCC)ncn2-c2ccccc2C1=O	ZINC000013828192	181904646	/nfs/dbraw/zinc/90/46/46/181904646.db2.gz	FSICLUCUDPWJEQ-UHFFFAOYSA-N	0	0	311.341	2.191	1	30		DEEFRN
C[C@]1(CF)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1	ZINC000026404547	182440737	/nfs/dbraw/zinc/44/07/37/182440737.db2.gz	BQDKJLPXNCMOPC-OAHLLOKOSA-N	0	0	319.292	2.129	1	30		DEEFRN
O=C(/C=C/c1ccc2c(c1)CN(Cc1ccccc1)C2=O)NO	ZINC000029133075	182553893	/nfs/dbraw/zinc/55/38/93/182553893.db2.gz	YUVKTEHMLHTXMT-VQHVLOKHSA-N	0	0	308.337	2.361	1	30		DEEFRN
CCOC(=O)[C@@H]1C(=O)C=C(NC(=O)c2ccc(C)cc2)C[C@H]1C	ZINC000040872990	183145107	/nfs/dbraw/zinc/14/51/07/183145107.db2.gz	PKNXAYWIXPCTBX-WBMJQRKESA-N	0	0	315.369	2.397	1	30		DEEFRN
O=C(NO)c1cc2c(s1)CCN(C(=O)C1CCCCC1)C2	ZINC000096933617	185392770	/nfs/dbraw/zinc/39/27/70/185392770.db2.gz	DVCYFDNJHMXXGW-UHFFFAOYSA-N	0	0	308.403	2.332	1	30		DEEFRN
CCOC(=O)Cc1csc(N=NC(C)c2ccccn2)n1	ZINC000096937538	185393071	/nfs/dbraw/zinc/39/30/71/185393071.db2.gz	IOEMKPCIYUVUTA-LICLKQGHSA-N	0	0	304.375	2.480	1	30		DEEFRN
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\[C@@H](OC(C)=O)[C@@H]12	ZINC000169338479	197743623	/nfs/dbraw/zinc/74/36/23/197743623.db2.gz	JJMLQAVFDJXJAL-SMHCZLNCSA-N	0	0	306.358	2.304	1	30		DEEFRN
CCCCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	ZINC000103208475	185438462	/nfs/dbraw/zinc/43/84/62/185438462.db2.gz	ALLCBYIAIIAJMW-DTQAZKPQSA-N	0	0	311.773	2.200	1	30		DEEFRN
CCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C	ZINC000013816558	181901133	/nfs/dbraw/zinc/90/11/33/181901133.db2.gz	NJWTYHMBSYUXHF-AWEZNQCLSA-N	0	0	322.386	2.241	3	30		DEEFRN
N#Cc1cccc(-c2nc3c(ncnc3NC(=O)C3CC3)[nH]2)c1	ZINC000058638816	184125692	/nfs/dbraw/zinc/12/56/92/184125692.db2.gz	PNNMFSLFIVLTJQ-UHFFFAOYSA-N	0	0	304.313	2.240	1	30		DEEFRN
C#CCN1C(C)=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br	ZINC000061936370	184196711	/nfs/dbraw/zinc/19/67/11/184196711.db2.gz	NUSKFUBZSMGZNX-HUUCEWRRSA-N	0	0	320.186	2.273	3	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C)[C@H](OC(C)=O)C[C@@H]12	ZINC000005566222	190621847	/nfs/dbraw/zinc/62/18/47/190621847.db2.gz	QMKVWBGFFNUWNW-CHUBONQASA-N	0	0	306.358	2.304	1	30		DEEFRN
C=CCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC)c1ccccc1	ZINC000007992283	190629594	/nfs/dbraw/zinc/62/95/94/190629594.db2.gz	DQZXLTGWFHYSDY-KGLIPLIRSA-N	0	0	305.330	2.018	1	30		DEEFRN
CO[C@H]1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O	ZINC000072172237	191069970	/nfs/dbraw/zinc/06/99/70/191069970.db2.gz	XMKUGXAKXMFOJS-VNQQYTOKSA-N	0	0	300.310	2.309	1	30		DEEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](O)[C@@H]12	ZINC000013323888	290899824	/nfs/dbraw/zinc/89/98/24/290899824.db2.gz	UYVDDCCDZKMLBM-UWFGVEKUSA-N	0	0	306.358	2.063	1	30	biogenic,in-vitro	DEEFRN
CCc1cc(Nc2cc(=O)n(CCCC#N)c(=O)[nH]2)ccc1C	ZINC000013674955	181876806	/nfs/dbraw/zinc/87/68/06/181876806.db2.gz	XXHQGFXAJLKZCX-UHFFFAOYSA-N	0	0	312.373	2.455	1	30		DEEFRN
CCCCC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026579650	182447275	/nfs/dbraw/zinc/44/72/75/182447275.db2.gz	UTVCYTBERFPQTF-CVEARBPZSA-N	0	0	302.374	2.438	1	30		DEEFRN
N#Cc1ccc(N(Cc2ccc(O)c(F)c2)n2cnnc2)cc1	ZINC000028701906	182535080	/nfs/dbraw/zinc/53/50/80/182535080.db2.gz	QCOMWBBGCHFWFR-UHFFFAOYSA-N	0	0	309.304	2.464	1	30		DEEFRN
CN(C)c1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1	ZINC000029132093	182553760	/nfs/dbraw/zinc/55/37/60/182553760.db2.gz	YSDJBKAMQOFRPG-GZTJUZNOSA-N	0	0	303.387	2.151	1	30		DEEFRN
Cc1ccnc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])o2)c1	ZINC000040913847	183148025	/nfs/dbraw/zinc/14/80/25/183148025.db2.gz	GYAVOVVQDBQYKO-VGOFMYFVSA-N	0	0	305.319	2.212	1	30		DEEFRN
Cc1c(C(=O)NCCC#N)sc(=O)n1Cc1ccccc1F	ZINC000061906711	184194659	/nfs/dbraw/zinc/19/46/59/184194659.db2.gz	IAKNFCQRCXLCKO-UHFFFAOYSA-N	0	0	319.361	2.049	3	30		DEEFRN
CC(=O)O/N=C1\c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000095597225	185382404	/nfs/dbraw/zinc/38/24/04/185382404.db2.gz	ARBZISUBTILUQS-XDJHFCHBSA-N	0	0	305.293	2.015	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)C1=C[C@H](OC(=O)CC)C(=O)[C@]12C	ZINC000072107564	191038074	/nfs/dbraw/zinc/03/80/74/191038074.db2.gz	RPAIFBPKXFWFIR-LYJMGXGMSA-N	0	0	318.369	2.351	1	30		DEEFRN
COc1cccc(OC)c1Oc1nc[nH]c(=O)c1C=CC(C)=O	ZINC000072142733	191049433	/nfs/dbraw/zinc/04/94/33/191049433.db2.gz	DVKXVIMUJBFBLN-BQYQJAHWSA-N	0	0	316.313	2.182	1	30		DEEFRN
C=CCn1c2c3ccccc3sc2c(=O)n(CCOC)c1=O	ZINC000005035580	181194601	/nfs/dbraw/zinc/19/46/01/181194601.db2.gz	JBSKHSQORPHOAK-UHFFFAOYSA-N	0	0	316.382	2.210	3	30	aggregator	DEEFRN
C=CCOC(=O)[C@@H](C(C)=O)[C@H](NC(=O)OC)c1ccccc1	ZINC000007992280	181516615	/nfs/dbraw/zinc/51/66/15/181516615.db2.gz	DQZXLTGWFHYSDY-UONOGXRCSA-N	0	0	305.330	2.018	1	30		DEEFRN
O=C1C[C@H]2OC3(CCCC3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1	ZINC000040827942	183138499	/nfs/dbraw/zinc/13/84/99/183138499.db2.gz	XCZHOTOHALTCOW-XIKOKIGWSA-N	0	0	324.332	2.389	1	30		DEEFRN
CS(=O)(=O)c1ccccc1C#Cc1ccc(=O)n(C(F)F)c1	ZINC000040919147	183148664	/nfs/dbraw/zinc/14/86/64/183148664.db2.gz	BSBRFVFAOXGWNY-UHFFFAOYSA-N	0	0	323.320	2.047	1	30		DEEFRN
C=C1C(=O)O[C@H]2C[C@@H](C)C([C@H](CC(C)=O)OC(C)=O)=CC[C@@H]12	ZINC000085541993	560071414	/nfs/dbraw/zinc/07/14/14/560071414.db2.gz	DPSCQKGSAHTWSP-VVKQEJOYSA-N	0	0	306.358	2.351	1	30	biogenic,in-vitro	DEEFRN
COC[C@H](C)Nc1ccnc(-n2cnc3ccc(C#N)cc32)n1	ZINC000035327998	581097667	/nfs/dbraw/zinc/09/76/67/581097667.db2.gz	KAMXIOXHEJUOEK-NSHDSACASA-N	0	0	308.345	2.134	1	30		DEEFRN
CCc1nn(C)c(C(=O)NCc2ccc(C#N)cc2)c1Cl	ZINC000103196450	185437938	/nfs/dbraw/zinc/43/79/38/185437938.db2.gz	ZKSYXRJZXUBWKW-UHFFFAOYSA-N	0	0	302.765	2.438	1	30		DEEFRN
O=C(CS)Nc1csc2c1C(=O)c1ccccc1C2=O	ZINC000072108515	191037644	/nfs/dbraw/zinc/03/76/44/191037644.db2.gz	PKKRYILGUFDSCS-UHFFFAOYSA-N	0	0	303.364	2.392	1	30		DEEFRN
COC1=C[C@@]2(Oc3ccc(Cl)cc3C2=O)C(OC)=CC1=O	ZINC000073166589	191288081	/nfs/dbraw/zinc/28/80/81/191288081.db2.gz	YHHZFEZIIXYWNE-OAHLLOKOSA-N	0	0	306.701	2.297	1	30		DEEFRN
CCCN(C(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026579052	182447116	/nfs/dbraw/zinc/44/71/16/182447116.db2.gz	CDZRQIMEBBQSBW-HOTGVXAUSA-N	0	0	302.374	2.390	1	30		DEEFRN
CC(C)Cc1nc2cc(CCC(=O)NO)ccc2n1CCCO	ZINC000040393255	183060614	/nfs/dbraw/zinc/06/06/14/183060614.db2.gz	SGAZDZWXGBEXMI-UHFFFAOYSA-N	0	0	319.405	2.055	1	30		DEEFRN
COc1cc2ccc3c(c2c(OC)c1O)C(=O)C(OC)=CC3=O	ZINC000042921749	183318041	/nfs/dbraw/zinc/31/80/41/183318041.db2.gz	NLLWAXZZCLBWDL-UHFFFAOYSA-N	0	0	314.293	2.472	1	30		DEEFRN
COc1ccc(C[C@H]2/C(=N/O)CCN2C(=O)[C@H](C)CS)cc1	ZINC000043013782	183327558	/nfs/dbraw/zinc/32/75/58/183327558.db2.gz	MLDDNCAPYNCRSS-ADKBPHHOSA-N	0	0	322.430	2.235	1	30		DEEFRN
COc1ccc(C[C@@H]2/C(=N/O)CCN2C(=O)[C@@H](C)CS)cc1	ZINC000043013784	183327813	/nfs/dbraw/zinc/32/78/13/183327813.db2.gz	MLDDNCAPYNCRSS-BDRYMBINSA-N	0	0	322.430	2.235	1	30		DEEFRN
CCCCCCCCCCOC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO	ZINC000044117758	183394934	/nfs/dbraw/zinc/39/49/34/183394934.db2.gz	KLLFMDSXSMALCD-GXTWGEPZSA-N	0	0	316.394	2.192	1	30		DEEFRN
COc1ccc(OC)c([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1	ZINC000045286452	183494919	/nfs/dbraw/zinc/49/49/19/183494919.db2.gz	SNSXAUHNYLILPV-JTQLQIEISA-N	0	0	312.373	2.122	1	30		DEEFRN
CCCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O	ZINC000064549432	184299597	/nfs/dbraw/zinc/29/95/97/184299597.db2.gz	RSDUMDRATOMGDA-UHFFFAOYSA-N	0	0	300.310	2.496	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@H](CC)O[C@H]1CC(=O)[C@@]23C	ZINC000096903590	185390383	/nfs/dbraw/zinc/39/03/83/185390383.db2.gz	IUWTVHJONPNCGC-ATXAALICSA-N	0	0	320.385	2.384	1	30		DEEFRN
Cc1nc2ccc(/C=C/C(=O)NO)cc2c(=O)n1-c1ccccc1	ZINC000096934285	185392788	/nfs/dbraw/zinc/39/27/88/185392788.db2.gz	JNOVVOHLHNGPOH-CSKARUKUSA-N	0	0	321.336	2.213	1	30		DEEFRN
CC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1	ZINC000096933559	185392792	/nfs/dbraw/zinc/39/27/92/185392792.db2.gz	PMJDGBOMLSAHKE-UHFFFAOYSA-N	0	0	312.344	2.121	1	30		DEEFRN
COc1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)c(OC)c1OC	ZINC000072170879	191069735	/nfs/dbraw/zinc/06/97/35/191069735.db2.gz	JWKJRGLOWHNOCY-VQHVLOKHSA-N	0	0	321.373	2.209	1	30		DEEFRN
COc1ccc2nc(NC(=O)CCCCC(=O)NO)sc2c1	ZINC000073162041	191287258	/nfs/dbraw/zinc/28/72/58/191287258.db2.gz	WCTDSKLDVQWZKK-UHFFFAOYSA-N	0	0	323.374	2.309	1	30		DEEFRN
CCC[C@@H](C)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O	ZINC000005501846	181250435	/nfs/dbraw/zinc/25/04/35/181250435.db2.gz	GSCFWULWWCZLND-SNVBAGLBSA-N	0	0	300.358	2.192	1	30		DEEFRN
C[C@@H](Nc1c(Nc2ccc(C#N)c(O)c2)c(=O)c1=O)C(C)(C)C	ZINC000028225190	182512344	/nfs/dbraw/zinc/51/23/44/182512344.db2.gz	NHNNPBKFKYQOIH-BARMFCDJSA-N	0	0	313.357	2.118	1	30		DEEFRN
CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1F	ZINC000034948925	182745860	/nfs/dbraw/zinc/74/58/60/182745860.db2.gz	PALDPPQXEQQEEN-UHFFFAOYSA-N	0	0	307.350	2.464	1	30		DEEFRN
COc1cc(OC)cc(Oc2ccccc2C=NNC(=N)N)c1	ZINC000040955598	183151602	/nfs/dbraw/zinc/15/16/02/183151602.db2.gz	TZYTYLSZLVGHQD-VXLYETTFSA-N	0	0	314.345	2.313	1	30		DEEFRN
CCOC(=O)[C@@H]1C(=O)C=C(NC(=O)c2ccc(C)cc2)C[C@@H]1C	ZINC000040872994	183145588	/nfs/dbraw/zinc/14/55/88/183145588.db2.gz	PKNXAYWIXPCTBX-LRDDRELGSA-N	0	0	315.369	2.397	1	30		DEEFRN
O=[N+]([O-])c1ccc(C=NNc2cc(Cl)nc3nccn32)o1	ZINC000169347811	197744612	/nfs/dbraw/zinc/74/46/12/197744612.db2.gz	WMXWUPZZXVXOBL-MKMNVTDBSA-N	0	0	306.669	2.330	1	30		DEEFRN
C=C(C(=O)Oc1ccccc1C(=O)OC)[C@@H](O)c1cccnc1	ZINC000072176474	191071292	/nfs/dbraw/zinc/07/12/92/191071292.db2.gz	NWOCWDUHYCCCOU-OAHLLOKOSA-N	0	0	313.309	2.063	1	30		DEEFRN
C[C@H]1CCN(C(=O)CC#N)C[C@@H]1c1ncc2cnc3[nH]ccc3n21	ZINC000073313561	191304011	/nfs/dbraw/zinc/30/40/11/191304011.db2.gz	FHIVNWJIENRJBH-AAEUAGOBSA-N	0	0	322.372	2.076	1	30		DEEFRN
O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C\c1cccc2ccccc12	ZINC000004742794	181146252	/nfs/dbraw/zinc/14/62/52/181146252.db2.gz	SYFNHMPPJCTHLW-MEFCQUHMSA-N	0	0	318.332	2.112	1	30		DEEFRN
CN(/N=C/c1ccncc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000029322294	182560338	/nfs/dbraw/zinc/56/03/38/182560338.db2.gz	ZTLSJLSSCQBXHQ-MHWRWJLKSA-N	0	0	309.778	2.390	1	30		DEEFRN
C=CCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[nH]1	ZINC000039243752	183015463	/nfs/dbraw/zinc/01/54/63/183015463.db2.gz	IZSAXSKPGGVDKQ-UHFFFAOYSA-N	0	0	300.314	2.178	1	30		DEEFRN
C=CCN1C[C@@H]2C(=O)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040977148	183154429	/nfs/dbraw/zinc/15/44/29/183154429.db2.gz	LEUQJCVFQIUAOG-DOTOQJQBSA-N	0	0	300.402	2.099	1	30		DEEFRN
C=CCNC(=S)N/N=C/C=C/C=C/c1ccc([N+](=O)[O-])o1	ZINC000045394255	183504320	/nfs/dbraw/zinc/50/43/20/183504320.db2.gz	BGCUXIGTJFSEAB-WNNXUVENSA-N	0	0	306.347	2.393	1	30		DEEFRN
O=C(CCC1=CCCN(Cc2cccc(Cl)c2)C1=O)NO	ZINC000064436401	184296711	/nfs/dbraw/zinc/29/67/11/184296711.db2.gz	OGQRTHVZDQLINT-UHFFFAOYSA-N	0	0	308.765	2.284	1	30		DEEFRN
O=C1C=C(SCCO)C(=O)c2c(F)c(F)c(F)c(F)c21	ZINC000066157056	184393512	/nfs/dbraw/zinc/39/35/12/184393512.db2.gz	DJYZPGNDENEUOB-UHFFFAOYSA-N	0	0	306.236	2.231	1	30		DEEFRN
CNC(=S)N/N=C(/c1ccc(OC)cc1)c1cccc(C)n1	ZINC000095590432	185382140	/nfs/dbraw/zinc/38/21/40/185382140.db2.gz	HXZCYCAVCWQFFJ-CYVLTUHYSA-N	0	0	314.414	2.245	1	30		DEEFRN
COc1cccc(OC)c1C=NNc1nc2ccccc2[nH]c1=O	ZINC000096933303	185392573	/nfs/dbraw/zinc/39/25/73/185392573.db2.gz	OYBAAGZPHIQLRE-VCHYOVAHSA-N	0	0	324.340	2.386	1	30		DEEFRN
C=CCN1c2cccn2S(=O)(=O)N(Cc2ccccc2)C1=O	ZINC000096937936	185393051	/nfs/dbraw/zinc/39/30/51/185393051.db2.gz	NIXNBDVLDNABDW-UHFFFAOYSA-N	0	0	317.370	2.209	1	30		DEEFRN
N#CCCNC(=NS(=O)(=O)c1ccccc1)c1ccccc1	ZINC000005226815	181219285	/nfs/dbraw/zinc/21/92/85/181219285.db2.gz	ORGYBKYQQLOGLO-UHFFFAOYSA-N	0	0	313.382	2.325	3	30		DEEFRN
Cn1c(C#CCCO)nc2c1ncnc2Sc1ccccc1	ZINC000013608666	181868233	/nfs/dbraw/zinc/86/82/33/181868233.db2.gz	LINFBNFQPDCUAZ-UHFFFAOYSA-N	0	0	310.382	2.248	1	30		DEEFRN
C=CCNC(=O)[C@H]1C[C@@H]2Cn3c4cc(C)c(C)cc4nc3[C@@H]2N1C	ZINC000013660754	181874960	/nfs/dbraw/zinc/87/49/60/181874960.db2.gz	NVAUTMJSGYSUQQ-KBRIMQKVSA-N	0	0	324.428	2.330	1	30		DEEFRN
COc1ccc(S(=O)(=O)N/N=C\c2ccccc2F)cc1	ZINC000015854272	182021946	/nfs/dbraw/zinc/02/19/46/182021946.db2.gz	QIWGPSOGHBGJTG-YBEGLDIGSA-N	0	0	308.334	2.147	3	30		DEEFRN
CC[C@H](CC#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/[O-]	ZINC000027561592	182478492	/nfs/dbraw/zinc/47/84/92/182478492.db2.gz	LSLOTDABAMJLNX-QGZVFWFLSA-O	0	0	312.393	2.315	1	30		DEEFRN
Nc1cc2c(cc1C(=O)[C@H]1O[C@H]1c1ccccc1F)OCO2	ZINC000027747091	182490188	/nfs/dbraw/zinc/49/01/88/182490188.db2.gz	PXPCORBDHOKKDU-JKSUJKDBSA-N	0	0	301.273	2.459	1	30		DEEFRN
CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNCCO)C1=O	ZINC000101673176	193834854	/nfs/dbraw/zinc/83/48/54/193834854.db2.gz	IRBGQOUNIAQKQW-GIJQJNRQSA-N	0	0	315.325	2.296	1	30		DEEFRN
Cc1ccc(S(=O)(=O)N[C@H](CC=O)Cc2ccccc2)cc1	ZINC000040875499	183145509	/nfs/dbraw/zinc/14/55/09/183145509.db2.gz	PGPZGZIUHWZLRT-MRXNPFEDSA-N	0	0	317.410	2.474	1	30		DEEFRN
COc1ccc(C[C@@H]2/C(=N/O)CCN2C(=O)[C@H](C)CS)cc1	ZINC000043013786	183327744	/nfs/dbraw/zinc/32/77/44/183327744.db2.gz	MLDDNCAPYNCRSS-QEGSVBITSA-N	0	0	322.430	2.235	1	30		DEEFRN
N#Cc1c(-c2cccs2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	ZINC000058599571	184124496	/nfs/dbraw/zinc/12/44/96/184124496.db2.gz	JKSRTOOKBIYYAA-UHFFFAOYSA-N	0	0	303.730	2.360	1	30		DEEFRN
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(C)c3)[C@]21C#N	ZINC000020058458	286009051	/nfs/dbraw/zinc/00/90/51/286009051.db2.gz	PZQOZGDLZLQNMT-DJIMGWMZSA-N	0	0	324.384	2.210	1	30		DEEFRN
Cc1ccc2c3c1/C(=N/NC(N)=S)C(=O)N3C(C)(C)C=C2C	ZINC000101583866	292381649	/nfs/dbraw/zinc/38/16/49/292381649.db2.gz	MZDFJUAHPXGZDK-PDGQHHTCSA-N	0	0	314.414	2.074	3	30		DEEFRN
COc1c(O)cc2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2	ZINC000006041768	560204882	/nfs/dbraw/zinc/20/48/82/560204882.db2.gz	XBKVYKNZOWKIBD-UXBLZVDNSA-N	0	0	314.293	2.471	1	30	biogenic,in-vitro	DEEFRN
C=CCNc1cccc2c1S(=O)(=O)N[C@H](CC(C)C)CO2	ZINC000072136488	191047049	/nfs/dbraw/zinc/04/70/49/191047049.db2.gz	LYQOMYAHVGUCLD-GFCCVEGCSA-N	0	0	310.419	2.370	3	30		DEEFRN
CCOC(=O)c1cc(C(C)(C)C)nc(OC(=O)N(C)C)c1C#N	ZINC000000075868	180685044	/nfs/dbraw/zinc/68/50/44/180685044.db2.gz	WKTGXTAKDNLDDA-UHFFFAOYSA-N	0	0	319.361	2.488	1	30		DEEFRN
CC[C@@H](C)CNC1=C(NC(C)=O)C(=O)c2ccccc2C1=O	ZINC000005502258	181250872	/nfs/dbraw/zinc/25/08/72/181250872.db2.gz	NNJDASHKHNFVIN-SNVBAGLBSA-N	0	0	300.358	2.049	1	30		DEEFRN
C[C@H]1CN1C1=CC(=O)c2c(c(CO)c(-c3ccccc3)n2C)C1=O	ZINC000005752073	181280777	/nfs/dbraw/zinc/28/07/77/181280777.db2.gz	RQFCSAVLOHDQNB-QHIQZGGMSA-N	0	0	322.364	2.151	1	30		DEEFRN
C=C1C(=O)O[C@]23C[C@H]1CCC(COC(C)=O)=C2C(=O)C=C3C	ZINC000013585450	181865575	/nfs/dbraw/zinc/86/55/75/181865575.db2.gz	RNGYXFAKOSLTQT-PXAZEXFGSA-N	0	0	302.326	2.027	1	30		DEEFRN
CC1=C2[C@H](O)[C@H]([C@H](C)C(=O)NC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189329	182079478	/nfs/dbraw/zinc/07/94/78/182079478.db2.gz	LCOFFGDUWOVHTJ-DGYNHUQFSA-N	0	0	305.418	2.380	1	30		DEEFRN
C=C1C(=O)O[C@H]2C=C(CCC(C)=O)[C@H](C)[C@@H](OC(C)=O)C[C@@H]12	ZINC000017106238	182075159	/nfs/dbraw/zinc/07/51/59/182075159.db2.gz	HDGJZUYCLFNJBX-MVWHLILJSA-N	0	0	306.358	2.351	1	30		DEEFRN
CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O	ZINC000040424758	183065166	/nfs/dbraw/zinc/06/51/66/183065166.db2.gz	AWQDEPOBZKVDQV-IUUKEHGRSA-N	0	0	312.321	2.245	1	30		DEEFRN
C[C@]12CC=NN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O	ZINC000040584171	183105318	/nfs/dbraw/zinc/10/53/18/183105318.db2.gz	VTKAMJXVWNEJPM-CYBMUJFWSA-N	0	0	322.246	2.494	1	30		DEEFRN
CCC(/C=C/C(=O)N[C@H](C)C=O)=C\c1ccc2c(c1)OCO2	ZINC000040914421	183148022	/nfs/dbraw/zinc/14/80/22/183148022.db2.gz	UZBLDLKIJWHYQF-YSDKKOMNSA-N	0	0	301.342	2.469	1	30		DEEFRN
CCCCCCC#Cc1cc2cn(COCCO)c(=O)nc2o1	ZINC000044018485	183392841	/nfs/dbraw/zinc/39/28/41/183392841.db2.gz	SGGAFEXNYXTOSU-UHFFFAOYSA-N	0	0	318.373	2.278	1	30		DEEFRN
CC1(CNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1	ZINC000096933564	185392753	/nfs/dbraw/zinc/39/27/53/185392753.db2.gz	MZEPXQVBTLRNCM-UHFFFAOYSA-N	0	0	324.355	2.387	1	30		DEEFRN
O/N=C(/c1cccnc1Oc1ccccc1F)N1CCOCC1	ZINC000072185796	191073375	/nfs/dbraw/zinc/07/33/75/191073375.db2.gz	CWFIDHMKWNWOOO-CYVLTUHYSA-N	0	0	317.320	2.481	1	30		DEEFRN
CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccs1	ZINC000004649770	181132102	/nfs/dbraw/zinc/13/21/02/181132102.db2.gz	QQBHUTOWKTYCKI-CYBMUJFWSA-N	0	0	309.387	2.459	3	30		DEEFRN
CCOC(=O)C(Cc1cccn1C(=O)OC(C)(C)C)[N+](=O)[O-]	ZINC000006403331	181338069	/nfs/dbraw/zinc/33/80/69/181338069.db2.gz	TVQICTGPWJLMRC-LLVKDONJSA-N	0	0	312.322	2.022	1	30		DEEFRN
CC(=O)Nc1ccc2c(c1)-c1nc(NC(=N)N)sc1CS2	ZINC000026988809	182460817	/nfs/dbraw/zinc/46/08/17/182460817.db2.gz	BSAPZXXDUCVUEL-UHFFFAOYSA-N	0	0	319.415	2.279	1	30		DEEFRN
C=CC(=O)CCC(=O)OC[C@@H](O)COc1ccc(Cl)cc1	ZINC000028650819	182533405	/nfs/dbraw/zinc/53/34/05/182533405.db2.gz	SAMZWWPWICDUER-ZDUSSCGKSA-N	0	0	312.749	2.158	1	30		DEEFRN
C=CCOC(=O)[C@@H](C(C)=O)[C@@H](NC(=O)OC)c1cccc(C)c1	ZINC000007992404	190629754	/nfs/dbraw/zinc/62/97/54/190629754.db2.gz	JQARYSUJAQJJES-GJZGRUSLSA-N	0	0	319.357	2.327	1	30		DEEFRN
C[C@H]1C/C=C\[C@@H](O)CC=CC(=O)Cc2cccc(O)c2C(=O)O1	ZINC000169369895	197745952	/nfs/dbraw/zinc/74/59/52/197745952.db2.gz	NIMIQOAJWDUION-OOHMFBGGSA-N	0	0	316.353	2.316	1	30		DEEFRN
C=CCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189386	182079226	/nfs/dbraw/zinc/07/92/26/182079226.db2.gz	DPQGNKKFTGNMBY-DGYNHUQFSA-N	0	0	303.402	2.157	1	30		DEEFRN
CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO	ZINC000040402213	183061595	/nfs/dbraw/zinc/06/15/95/183061595.db2.gz	JULWPKHLNCZYBQ-FNORWQNLSA-N	0	0	303.362	2.061	1	30		DEEFRN
Cn1cc(-c2ccc3c(c2)CN/C3=N\O)c(-c2ccncc2)n1	ZINC000040974450	183153823	/nfs/dbraw/zinc/15/38/23/183153823.db2.gz	RXOAUTDNEHGRQR-UHFFFAOYSA-N	0	0	305.341	2.388	1	30		DEEFRN
O=C(NO)/C(=C\c1ccc(F)cc1)C(=O)NCc1ccccc1	ZINC000095579112	185380819	/nfs/dbraw/zinc/38/08/19/185380819.db2.gz	HBAHBNBSTKMKLS-GDNBJRDFSA-N	0	0	314.316	2.031	1	30		DEEFRN
COC(=O)CCCCOc1ccc2cc(C#N)c(=O)oc2c1	ZINC000169340391	197743056	/nfs/dbraw/zinc/74/30/56/197743056.db2.gz	KHSBQXRVWURNOJ-UHFFFAOYSA-N	0	0	301.298	2.387	1	30		DEEFRN
COc1cccc(C=Nn2c(=O)[nH]nc2Cc2ccccc2)c1	ZINC000001860343	180899209	/nfs/dbraw/zinc/89/92/09/180899209.db2.gz	OLRONPQDUJKJJR-LDADJPATSA-N	0	0	308.341	2.053	1	30		DEEFRN
C[C@@H](NC1=CC(=O)c2ncccc2C1=O)[C@@H](O)c1ccccc1	ZINC000005503540	181250596	/nfs/dbraw/zinc/25/05/96/181250596.db2.gz	QGPJZWANENWRKK-PIGZYNQJSA-N	0	0	308.337	2.056	1	30		DEEFRN
CCCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1	ZINC000015974472	182027337	/nfs/dbraw/zinc/02/73/37/182027337.db2.gz	SFOWVXGRGNFIHI-UHFFFAOYSA-N	0	0	312.377	2.055	3	30		DEEFRN
CC[C@@H](CC#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/[O-]	ZINC000027561590	182479082	/nfs/dbraw/zinc/47/90/82/182479082.db2.gz	LSLOTDABAMJLNX-KRWDZBQOSA-O	0	0	312.393	2.315	1	30		DEEFRN
COc1cccc([C@@H]2O[C@H]2C(=O)c2cc3c(cc2N)OCO3)c1	ZINC000027756646	182490213	/nfs/dbraw/zinc/49/02/13/182490213.db2.gz	GEPVMKPIQWLROH-IRXDYDNUSA-N	0	0	313.309	2.329	1	30		DEEFRN
CCOC(=O)CN1C(=O)N[C@H](c2ccccc2)C(C(C)=O)=C1C	ZINC000036379260	182820722	/nfs/dbraw/zinc/82/07/22/182820722.db2.gz	ZUUOXMJIHIQNJN-MRXNPFEDSA-N	0	0	316.357	2.179	1	30		DEEFRN
C[C@@]12CC=NN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O	ZINC000040584169	183105157	/nfs/dbraw/zinc/10/51/57/183105157.db2.gz	VTKAMJXVWNEJPM-ZDUSSCGKSA-N	0	0	322.246	2.494	1	30		DEEFRN
C=C[C@@H](c1ccc(OC)c(O)c1)C1=CC(=O)C(OC)=CC1=O	ZINC000059729625	184140035	/nfs/dbraw/zinc/14/00/35/184140035.db2.gz	BJJFYNLYABNPSS-NSHDSACASA-N	0	0	300.310	2.279	1	30		DEEFRN
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(C)=C/[C@@H](OC(C)=O)[C@H]12	ZINC000210762986	290674806	/nfs/dbraw/zinc/67/48/06/290674806.db2.gz	OGFQQIJCCUSVDB-UWFGVEKUSA-N	0	0	306.358	2.063	1	30	biogenic	DEEFRN
CC(=O)c1c2n(c(=N)c3c(F)c(C#N)c(F)c(F)c13)CCN2	ZINC000102826250	185422618	/nfs/dbraw/zinc/42/26/18/185422618.db2.gz	KJDXJIDGJQTJSX-UHFFFAOYSA-N	0	0	306.247	2.038	1	30		DEEFRN
CO[C@@H]1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O	ZINC000072172236	191069704	/nfs/dbraw/zinc/06/97/04/191069704.db2.gz	XMKUGXAKXMFOJS-SIXIKZCJSA-N	0	0	300.310	2.309	1	30		DEEFRN
NC(=S)C(=NNc1cccc(Cl)c1)C(=O)N1CCCC1	ZINC000004477711	181112194	/nfs/dbraw/zinc/11/21/94/181112194.db2.gz	SGIXSZJRCMTDKT-GZTJUZNOSA-N	0	0	310.810	2.016	2	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)[C@H](OC(C)=O)C[C@H]12	ZINC000006004808	181305189	/nfs/dbraw/zinc/30/51/89/181305189.db2.gz	QMKVWBGFFNUWNW-WQROVURFSA-N	0	0	306.358	2.304	1	30		DEEFRN
Cc1ccc2c(n1)C(=O)C(NC(=O)CCc1ccccc1)=CC2=O	ZINC000028957897	182547292	/nfs/dbraw/zinc/54/72/92/182547292.db2.gz	ZZRNURLMNSFHLP-UHFFFAOYSA-N	0	0	320.348	2.402	1	30		DEEFRN
CC1(C)CC(=O)C(=CNn2cnc3ccccc3c2=O)C(=O)C1	ZINC000101834374	193843896	/nfs/dbraw/zinc/84/38/96/193843896.db2.gz	MJVTYYBXVIFQLG-DJKKODMXSA-N	0	0	311.341	2.432	1	30		DEEFRN
O=C(NO)c1ccc(CCCS(=O)(=O)c2ccccc2)cc1	ZINC000043022710	183330339	/nfs/dbraw/zinc/33/03/39/183330339.db2.gz	AODHHUCBDOFHHG-UHFFFAOYSA-N	0	0	319.382	2.212	1	30		DEEFRN
C=C(C)Cn1c2ccc(NC(=O)CCOCC)cc2c(=O)n1C	ZINC000061896010	184193173	/nfs/dbraw/zinc/19/31/73/184193173.db2.gz	OULZHFZMMIWTMT-UHFFFAOYSA-N	0	0	317.389	2.281	3	30		DEEFRN
N#C[C@]12c3ccccc3C(=O)N1Cc1cnnn1-c1ccccc12	ZINC000072140875	191050220	/nfs/dbraw/zinc/05/02/20/191050220.db2.gz	JDVUAZVEHMIIDS-GOSISDBHSA-N	0	0	313.320	2.004	3	30		DEEFRN
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(O)ccc41)[C@@H]32	ZINC000073165911	191288243	/nfs/dbraw/zinc/28/82/43/191288243.db2.gz	MQCRYWDZHHAQLJ-BRWVUGGUSA-N	0	0	311.337	2.145	1	30		DEEFRN
CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccs1	ZINC000004391716	181106724	/nfs/dbraw/zinc/10/67/24/181106724.db2.gz	QQBHUTOWKTYCKI-ZDUSSCGKSA-N	0	0	309.387	2.459	3	30		DEEFRN
C=C1CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21	ZINC000013661119	181875022	/nfs/dbraw/zinc/87/50/22/181875022.db2.gz	SSSFJPMLEMOLRG-OAHLLOKOSA-N	0	0	323.414	2.292	3	30		DEEFRN
C=CCNC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189389	182079294	/nfs/dbraw/zinc/07/92/94/182079294.db2.gz	DPQGNKKFTGNMBY-PGUWXCKSSA-N	0	0	303.402	2.157	1	30		DEEFRN
Oc1ccc(/C=N/NC(=S)Nc2ccccc2)c(O)c1O	ZINC000098082436	193783550	/nfs/dbraw/zinc/78/35/50/193783550.db2.gz	KTUUVZLUUJHEMA-OVCLIPMQSA-N	0	0	303.343	2.124	1	30		DEEFRN
C[C@H](NC1=CC(=O)c2cccnc2C1=O)[C@H](O)c1ccccc1	ZINC000100566747	193801516	/nfs/dbraw/zinc/80/15/16/193801516.db2.gz	BOVPOLASCBFBRX-GTNSWQLSSA-N	0	0	308.337	2.056	3	30		DEEFRN
CC(=O)ON(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1	ZINC000040701215	183119653	/nfs/dbraw/zinc/11/96/53/183119653.db2.gz	GYRJLTWCZFAIOI-UHFFFAOYSA-N	0	0	315.347	2.091	1	30		DEEFRN
Cc1oc(-c2cc(Cl)ccc2Cl)nc1C(=O)N=C(N)N	ZINC000040836427	183141317	/nfs/dbraw/zinc/14/13/17/183141317.db2.gz	DNFILHYTVSUSID-UHFFFAOYSA-N	0	0	313.144	2.370	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@H](OC(C)=O)[C@@H]12	ZINC000103579531	560051798	/nfs/dbraw/zinc/05/17/98/560051798.db2.gz	ODYJJNFWFYUXSS-BMILHWIYSA-N	0	0	306.358	2.304	1	30	biogenic,in-vitro	DEEFRN
COc1ccc([C@@H]2[C@@H](C)[C@@H]3C(=O)C=C(OC)C(=O)[C@@H]23)cc1OC	ZINC000103128658	185433885	/nfs/dbraw/zinc/43/38/85/185433885.db2.gz	RWEAKXVIDIGXGD-RPFZSJAISA-N	0	0	316.353	2.352	1	30		DEEFRN
C=C1[C@H]2CCN3C(=O)N[C@@H](c4ccccc4)[C@]1(C(=O)OCC)[C@@H]23	ZINC000072120509	191040904	/nfs/dbraw/zinc/04/09/04/191040904.db2.gz	SQAKUGBYOUGLMV-FSZRXZPDSA-N	0	0	312.369	2.261	1	30		DEEFRN
COc1cccc(-c2nc(SC)n(C)c(=O)c2C#N)c1OC	ZINC000072177959	191070607	/nfs/dbraw/zinc/07/06/07/191070607.db2.gz	UXGYQGMBDJTNFC-UHFFFAOYSA-N	0	0	317.370	2.058	1	30		DEEFRN
O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO	ZINC000003873252	181050878	/nfs/dbraw/zinc/05/08/78/181050878.db2.gz	XPHVJIKSPLGZRT-DHZHZOJOSA-N	0	0	318.354	2.006	1	30		DEEFRN
C[C@H]1CCN(C(=O)CC#N)C[C@H]1c1ncc2cnc3[nH]ccc3n21	ZINC000073313569	191303462	/nfs/dbraw/zinc/30/34/62/191303462.db2.gz	FHIVNWJIENRJBH-WCQYABFASA-N	0	0	322.372	2.076	1	30		DEEFRN
Cc1nnc(-c2cccc(C#N)c2)n1[C@@H]1CCN(C2CC2)C1=O	ZINC000089736153	192853998	/nfs/dbraw/zinc/85/39/98/192853998.db2.gz	GYEQGCHPVZQVPI-OAHLLOKOSA-N	0	0	307.357	2.061	1	30		DEEFRN
CCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	ZINC000026380755	182439093	/nfs/dbraw/zinc/43/90/93/182439093.db2.gz	YNBXKOUBBQCQSG-RQZCQDPDSA-N	0	0	303.314	2.400	1	30		DEEFRN
O=C(CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)NO	ZINC000028526080	182527479	/nfs/dbraw/zinc/52/74/79/182527479.db2.gz	QIPPGXSZCVCOPS-UHFFFAOYSA-N	0	0	320.732	2.368	1	30		DEEFRN
CCCCCCCCC[C@@]1(C)OC[C@@H](COS(N)(=O)=O)O1	ZINC000043439845	183364080	/nfs/dbraw/zinc/36/40/80/183364080.db2.gz	WKNPIAIRBPGEIY-KBPBESRZSA-N	0	0	323.455	2.479	1	30		DEEFRN
CCN(CC)c1c(Cl)c2nc(N)nc(N)c2c(F)c1C#N	ZINC000058534713	184121427	/nfs/dbraw/zinc/12/14/27/184121427.db2.gz	UIZFKDJRNIYXNC-UHFFFAOYSA-N	0	0	308.748	2.305	1	30		DEEFRN
C=CCN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br	ZINC000061936387	184196970	/nfs/dbraw/zinc/19/69/70/184196970.db2.gz	XHTFWTIYULSMDE-ZIAGYGMSSA-N	0	0	308.175	2.436	3	30		DEEFRN
CC1=C(OCCN2c3ccccc3C(=O)C2=O)[C@H](C)SC1=O	ZINC000071318163	190957479	/nfs/dbraw/zinc/95/74/79/190957479.db2.gz	UOUYJUDHJWIDOG-JTQLQIEISA-N	0	0	317.366	2.168	1	30		DEEFRN
C=C(C(=O)Oc1ccccc1C(=O)OC)[C@H](O)c1ccncc1	ZINC000072176546	191070948	/nfs/dbraw/zinc/07/09/48/191070948.db2.gz	FTCNULCKKATVHL-HNNXBMFYSA-N	0	0	313.309	2.063	1	30		DEEFRN
O=C(NO)c1cc2ccn(Cc3ccc(F)cc3F)c2cn1	ZINC000003818593	181046817	/nfs/dbraw/zinc/04/68/17/181046817.db2.gz	GBDSVYWUZNYVHK-UHFFFAOYSA-N	0	0	303.268	2.482	1	30		DEEFRN
CC1=C2C(=O)c3ccccc3C(O)=C2C[C@@H](N2CCCC2=O)O1	ZINC000005964349	181301583	/nfs/dbraw/zinc/30/15/83/181301583.db2.gz	QBTPDHGFSIKMSX-ZFWWWQNUSA-N	0	0	311.337	2.325	1	30		DEEFRN
CCOC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C#N)cs2)C1	ZINC000061908074	184194736	/nfs/dbraw/zinc/19/47/36/184194736.db2.gz	JWQBLSXJIJODIY-HNNXBMFYSA-N	0	0	306.387	2.425	3	30		DEEFRN
C[C@@]1(COC2=CC(=O)[C@H]3C(=O)c4ccccc4O[C@@H]3C2)CO1	ZINC000064475022	184298227	/nfs/dbraw/zinc/29/82/27/184298227.db2.gz	CTMKYRAEIMUWMJ-BFYDXBDKSA-N	0	0	300.310	2.391	1	30		DEEFRN
CNc1nc(NC2(C#N)CCCCC2)nc(N2CCCC2)n1	ZINC000096924108	185391793	/nfs/dbraw/zinc/39/17/93/185391793.db2.gz	JSWCESCWOFLNEZ-UHFFFAOYSA-N	0	0	301.398	2.152	1	30		DEEFRN
C=CCCCCO[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1	ZINC000005664289	181269600	/nfs/dbraw/zinc/26/96/00/181269600.db2.gz	ICSXSSIMJYVWET-HRCADAONSA-N	0	0	312.362	2.135	1	30		DEEFRN
C[C@@H]1CN1C1=CC(=O)c2c(c(CO)c(-c3ccccc3)n2C)C1=O	ZINC000005735798	181278774	/nfs/dbraw/zinc/27/87/74/181278774.db2.gz	RQFCSAVLOHDQNB-ZIFPNCEFSA-N	0	0	322.364	2.151	1	30	in-vivo	DEEFRN
COc1cc2ccc3c(c2c(O)c1OC)C(=O)C(OC)=CC3=O	ZINC000040896547	183147005	/nfs/dbraw/zinc/14/70/05/183147005.db2.gz	SSUYXMUVFIRPDJ-UHFFFAOYSA-N	0	0	314.293	2.472	1	30		DEEFRN
CN1CC(=O)NC1=NC(=O)Nc1cccc(Br)c1	ZINC000049937608	183764145	/nfs/dbraw/zinc/76/41/45/183764145.db2.gz	GUCKTQWFKFEVTN-UHFFFAOYSA-N	0	0	311.139	2.239	1	30		DEEFRN
C=C(CN1CO[C@H]2CC[C@@H](C(C)(C)C)C[C@@H]21)S(C)(=O)=O	ZINC000058482458	184120176	/nfs/dbraw/zinc/12/01/76/184120176.db2.gz	CDOLUXGRZHZNMP-RDBSUJKOSA-N	0	0	301.452	2.418	1	30		DEEFRN
Cc1c(C(=O)NCCC#N)sc(=O)n1Cc1ccccc1C	ZINC000061908944	184194564	/nfs/dbraw/zinc/19/45/64/184194564.db2.gz	CZXHAYHYQAJOHL-UHFFFAOYSA-N	0	0	315.398	2.218	3	30		DEEFRN
C(=NNC1=NCCCN1)c1ccc(-c2cn3ccccc3n2)cc1	ZINC000027430977	190654935	/nfs/dbraw/zinc/65/49/35/190654935.db2.gz	CKIQHRFWFSOPND-CIAFOILYSA-N	0	0	318.384	2.274	1	30		DEEFRN
C/C(=N\NC(N)=S)[C@H](C)Oc1ccc(Br)cc1	ZINC000103271191	185443079	/nfs/dbraw/zinc/44/30/79/185443079.db2.gz	LXGMCJQHIYKVTE-QZNXTOQNSA-N	0	0	316.224	2.426	1	30		DEEFRN
C=CCNc1cccc2c1S(=O)(=O)N[C@@H](CC(C)C)CO2	ZINC000072136489	191046370	/nfs/dbraw/zinc/04/63/70/191046370.db2.gz	LYQOMYAHVGUCLD-LBPRGKRZSA-N	0	0	310.419	2.370	3	30		DEEFRN
Cc1c2ccccc2oc(=O)c1-c1nc(N)c(C#N)c(N)c1C#N	ZINC000005832867	181287605	/nfs/dbraw/zinc/28/76/05/181287605.db2.gz	ZRGSDHVMPKJNSF-UHFFFAOYSA-N	0	0	317.308	2.071	1	30		DEEFRN
CCCNC(=O)[C@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189326	182079280	/nfs/dbraw/zinc/07/92/80/182079280.db2.gz	YMNILTLTTOXQKX-LGQWNILFSA-N	0	0	305.418	2.381	1	30		DEEFRN
CCCCNC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000026579651	182447227	/nfs/dbraw/zinc/44/72/27/182447227.db2.gz	YAMBEIBALXPMOS-GJZGRUSLSA-N	0	0	317.389	2.231	1	30		DEEFRN
CC(/C=C/C(=O)NO)=C\[C@@H](C)S(=O)(=O)c1ccc(C)cc1	ZINC000066112321	184390568	/nfs/dbraw/zinc/39/05/68/184390568.db2.gz	JUBNSJKTRSAWBY-QHCIGFELSA-N	0	0	309.387	2.165	1	30		DEEFRN
C=CCn1c2[nH]c(C3CCCCC3)nc2c(=O)n(CC=C)c1=O	ZINC000013546075	560219611	/nfs/dbraw/zinc/21/96/11/560219611.db2.gz	JPIQZRAYPNKFEI-UHFFFAOYSA-N	0	0	314.389	2.306	1	30	in-vitro	DEEFRN
O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2	ZINC000096933602	185392758	/nfs/dbraw/zinc/39/27/58/185392758.db2.gz	LXCIPBCRZQIKLP-UHFFFAOYSA-N	0	0	302.374	2.271	1	30		DEEFRN
CCC[C@H](C)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O	ZINC000005501852	181250388	/nfs/dbraw/zinc/25/03/88/181250388.db2.gz	GSCFWULWWCZLND-JTQLQIEISA-N	0	0	300.358	2.192	1	30		DEEFRN
CCC(C)(C)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O	ZINC000005501572	181250852	/nfs/dbraw/zinc/25/08/52/181250852.db2.gz	XZYFVEOUCGADCL-UHFFFAOYSA-N	0	0	300.358	2.192	1	30		DEEFRN
O=C(Nc1cccnc1)[C@@H]1CCCCCC[C@@H](CS)C(=O)N1	ZINC000013834118	181905140	/nfs/dbraw/zinc/90/51/40/181905140.db2.gz	HDRHTJBSELJCLW-JSGCOSHPSA-N	0	0	321.446	2.405	1	30		DEEFRN
C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1	ZINC000015894613	182024030	/nfs/dbraw/zinc/02/40/30/182024030.db2.gz	KHGDZUXBYFGCCV-YBEGLDIGSA-N	0	0	309.778	2.438	3	30		DEEFRN
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccccc1	ZINC000028463812	182524963	/nfs/dbraw/zinc/52/49/63/182524963.db2.gz	WZSIJQVGGWKVBP-WSTZPKSXSA-N	0	0	305.377	2.414	1	30		DEEFRN
C(=NNC1=NCCCN1)c1ccc2nc(-c3ccccc3)cn2c1	ZINC000040492480	183080704	/nfs/dbraw/zinc/08/07/04/183080704.db2.gz	HXHFKPJUWGMHPG-NHDPSOOVSA-N	0	0	318.384	2.274	1	30		DEEFRN
CCCCCCCc1cc2cn(COCCO)c(=O)nc2[nH]1	ZINC000044018407	183393034	/nfs/dbraw/zinc/39/30/34/183393034.db2.gz	WODHORDXAOPQGX-UHFFFAOYSA-N	0	0	307.394	2.204	1	30		DEEFRN
CCCCCCCCCCOC1C(=O)C(=O)O[C@H]1[C@H](O)CO	ZINC000044117753	183394937	/nfs/dbraw/zinc/39/49/37/183394937.db2.gz	KLLFMDSXSMALCD-OCCSQVGLSA-N	0	0	316.394	2.192	1	30		DEEFRN
O=C(CCC1=CCN(Cc2ccc3ccccc3c2)C1=O)NO	ZINC000066098840	184389276	/nfs/dbraw/zinc/38/92/76/184389276.db2.gz	PACVCVNJOYWIQO-UHFFFAOYSA-N	0	0	310.353	2.394	1	30		DEEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\COC(C)=O)C[C@@H](O)[C@@H]12	ZINC000004098164	560195429	/nfs/dbraw/zinc/19/54/29/560195429.db2.gz	XFJQSSRNKXJHCG-KZTFHYRBSA-N	0	0	306.358	2.065	1	30	biogenic,in-vitro	DEEFRN
O=C(NO)c1cc2c(s1)CN(C(=O)C1CCCCC1)CC2	ZINC000096933614	185392798	/nfs/dbraw/zinc/39/27/98/185392798.db2.gz	OSSSURYMDNZIQS-UHFFFAOYSA-N	0	0	308.403	2.332	1	30		DEEFRN
C=C1[C@H]2CCN3C(=O)N[C@H](c4ccccc4)[C@@]1(C(=O)OCC)[C@@H]23	ZINC000072120512	191040687	/nfs/dbraw/zinc/04/06/87/191040687.db2.gz	SQAKUGBYOUGLMV-ATNYBXOESA-N	0	0	312.369	2.261	1	30		DEEFRN
C=C1[C@H]2CCN3C(=O)N[C@@H](c4ccccc4)[C@@]1(C(=O)OCC)[C@@H]23	ZINC000072120510	191040930	/nfs/dbraw/zinc/04/09/30/191040930.db2.gz	SQAKUGBYOUGLMV-BASYENTBSA-N	0	0	312.369	2.261	1	30		DEEFRN
CCOC(=O)c1c(NC(=O)OC)c(C#N)c2n1CCCCC2	ZINC000003597191	181038494	/nfs/dbraw/zinc/03/84/94/181038494.db2.gz	ZYPIMMQXRPFYAF-UHFFFAOYSA-N	0	0	305.334	2.441	1	30		DEEFRN
C[C@@H]1CCN(C(=O)CC#N)C[C@H]1c1ncc2cnc3[nH]ccc3n21	ZINC000073313565	191303911	/nfs/dbraw/zinc/30/39/11/191303911.db2.gz	FHIVNWJIENRJBH-DGCLKSJQSA-N	0	0	322.372	2.076	1	30		DEEFRN
CO[C@H]1CC2=C(C(=O)C[C@@H](c3ccccc3)O2)[C@H]2CC(=O)O[C@H]21	ZINC000058576475	184122808	/nfs/dbraw/zinc/12/28/08/184122808.db2.gz	CEQRNWQUBHZVDF-MTKHPJAWSA-N	0	0	314.337	2.322	1	30		DEEFRN
C=C(C)[C@H](O)Cc1c(OC)c2cccc(OC)c2n(C)c1=O	ZINC000033830530	560088766	/nfs/dbraw/zinc/08/87/66/560088766.db2.gz	BIJMYZRFCGRNCV-CYBMUJFWSA-N	0	0	303.358	2.035	1	30	biogenic,in-vitro	DEEFRN
COC(=O)[C@]12C=CC(=O)C(=O)C1CC=C(C)[C@H]2C/C=C(\C)CO	ZINC000103237196	185440181	/nfs/dbraw/zinc/44/01/81/185440181.db2.gz	ZJSAEWCRECWWPU-NZGXCVGRSA-N	0	0	318.369	2.392	1	30		DEEFRN
N#C[C@H](Cc1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21	ZINC000004475364	181112282	/nfs/dbraw/zinc/11/22/82/181112282.db2.gz	LMDBIYXDSSGXSI-AWEZNQCLSA-N	0	0	308.337	2.369	1	30		DEEFRN
O=C(O[C@H]1C#CCSCC#C/C=C/1)c1cnc2ccccc2n1	ZINC000006576573	181356478	/nfs/dbraw/zinc/35/64/78/181356478.db2.gz	OIIBRQOUIVXAIM-VXTUICGHSA-N	0	0	320.373	2.465	1	30		DEEFRN
CCOC(=O)/C=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	ZINC000040640854	183113559	/nfs/dbraw/zinc/11/35/59/183113559.db2.gz	GKUYTFXRFIUHDS-VMPITWQZSA-N	0	0	316.309	2.215	1	30		DEEFRN
N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1	ZINC000043199600	183344579	/nfs/dbraw/zinc/34/45/79/183344579.db2.gz	SSTGJZVDCOEUFG-UHFFFAOYSA-N	0	0	302.359	2.418	1	30	in-vitro	DEEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12	ZINC000004098141	277812060	/nfs/dbraw/zinc/81/20/60/277812060.db2.gz	ODYJJNFWFYUXSS-WQROVURFSA-N	0	0	306.358	2.304	1	30	biogenic,in-vitro	DEEFRN
CC(C)(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	ZINC000096910098	185391060	/nfs/dbraw/zinc/39/10/60/185391060.db2.gz	JZMXLAMQTYLHKD-UHFFFAOYSA-N	0	0	322.364	2.100	1	30		DEEFRN
C=C1[C@H]2CCN3C(=O)N[C@H](c4ccccc4)[C@]1(C(=O)OCC)[C@@H]23	ZINC000072120511	191040292	/nfs/dbraw/zinc/04/02/92/191040292.db2.gz	SQAKUGBYOUGLMV-ADAWSYLGSA-N	0	0	312.369	2.261	1	30		DEEFRN
CCOP(=O)(OCC)[C@H]1C[C@H](O)CN1OC(=O)C(C)(C)C	ZINC000005840861	181288266	/nfs/dbraw/zinc/28/82/66/181288266.db2.gz	XIOIUFNCQUYPHK-QWRGUYRKSA-N	0	0	323.326	2.150	1	30		DEEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCSC2=O)[C@@H]1O	ZINC000026278133	182436050	/nfs/dbraw/zinc/43/60/50/182436050.db2.gz	SUZKWFIXTCBNPY-STQMWFEESA-N	0	0	304.371	2.300	1	30		DEEFRN
N#Cc1nc(NCC(F)F)nc(Nc2cc(F)cc(F)c2)n1	ZINC000036379275	182820892	/nfs/dbraw/zinc/82/08/92/182820892.db2.gz	VCHWTZGSALOUAW-UHFFFAOYSA-N	0	0	312.230	2.442	3	30		DEEFRN
CCOC(=O)C[C@@H]1CC2=C(CO1)C(=O)c1ccccc1C2=O	ZINC000040981083	183154365	/nfs/dbraw/zinc/15/43/65/183154365.db2.gz	QDAJBHYGJJMYMW-JTQLQIEISA-N	0	0	300.310	2.104	1	30		DEEFRN
CO[C@H]1c2c(O)ccc(O)c2[C@@H]2OC(=O)[C@@]3(CC/C=C/1C)O[C@@H]23	ZINC000095910131	560059033	/nfs/dbraw/zinc/05/90/33/560059033.db2.gz	XUGGQABLNRQZCH-NQCISATRSA-N	0	0	318.325	2.261	1	30	biogenic,in-vitro	DEEFRN
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21	ZINC000095577749	185380797	/nfs/dbraw/zinc/38/07/97/185380797.db2.gz	SZWULWDUCCLMJA-RISCZKNCSA-N	0	0	322.372	2.236	1	30		DEEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@@H](CC)O[C@H]1CC(=O)[C@@]23C	ZINC000096903591	185390544	/nfs/dbraw/zinc/39/05/44/185390544.db2.gz	IUWTVHJONPNCGC-MTGDNXJSSA-N	0	0	320.385	2.384	1	30		DEEFRN
CCCCCC[C@H]1O[C@H](OC)C=C(CN2CCOCC2)C1=O	ZINC000103191470	185437780	/nfs/dbraw/zinc/43/77/80/185437780.db2.gz	MLWLIOFGPYUZSU-CVEARBPZSA-N	0	0	311.422	2.156	1	30		DEEFRN
C#CCN1C/C(=C\Br)OC(=O)[C@H]1c1ccccc1	ZINC000084742336	192466190	/nfs/dbraw/zinc/46/61/90/192466190.db2.gz	VNLILBLOCIJTDN-CNELAYHGSA-N	0	0	306.159	2.456	1	30		DEEFRN
C=CCOC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)OC	ZINC000073157537	191286116	/nfs/dbraw/zinc/28/61/16/191286116.db2.gz	YXNZBFJOOQLJCP-HNNXBMFYSA-N	0	0	314.341	2.390	1	30		DEEFRN
CCOP(=O)(OCC)[C@@H]1C[C@H](O)CN1OC(=O)C(C)(C)C	ZINC000005840856	181288736	/nfs/dbraw/zinc/28/87/36/181288736.db2.gz	XIOIUFNCQUYPHK-WDEREUQCSA-N	0	0	323.326	2.150	1	30		DEEFRN
C=CC[C@H]1C(=O)[C@H](C(=O)OC)N2CCc3c4ccccc4[nH]c3[C@H]12	ZINC000031841506	182625276	/nfs/dbraw/zinc/62/52/76/182625276.db2.gz	UNYOSZHECOEITR-XOKHGSTOSA-N	0	0	324.380	2.384	1	30		DEEFRN
C=C1C(=O)O[C@H]2[C@H]1C/C=C(/C)[C@@H](O)CCC(=C)[C@H]2OC(C)=O	ZINC000040861100	183143692	/nfs/dbraw/zinc/14/36/92/183143692.db2.gz	IUNWNPFOQLQMNV-VHOZIYFXSA-N	0	0	306.358	2.063	1	30		DEEFRN
NC(=S)N/N=C1\CCSc2ccc(Br)cc21	ZINC000059185504	184135337	/nfs/dbraw/zinc/13/53/37/184135337.db2.gz	LKVHNQCLMDNZFP-MDWZMJQESA-N	0	0	316.249	2.482	1	30		DEEFRN
COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(OC)c1)C2	ZINC000103287305	185444454	/nfs/dbraw/zinc/44/44/54/185444454.db2.gz	QTDNCWWHRMDXCC-HWWDLCQESA-N	0	0	315.369	2.171	1	30		DEEFRN
C=C1C[C@]23C=CC(=O)[C@@](C)(CCC(=O)OC)[C@@H]2C[C@H]1[C@@H](O)C3	ZINC000071317479	190957557	/nfs/dbraw/zinc/95/75/57/190957557.db2.gz	YNZQBHPCQCEONI-AVKRCAIGSA-N	0	0	304.386	2.418	1	30		DEEFRN
COC1=CC(=O)[C@@]2(O[C@@H]2C)C(=O)C1C(=O)C=Cc1ccccc1	ZINC000073162165	191286876	/nfs/dbraw/zinc/28/68/76/191286876.db2.gz	DOERRLYNDRSYTM-INXIGZMVSA-N	0	0	312.321	2.352	1	30		DEEFRN
CCC(CC)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O	ZINC000005501578	181250802	/nfs/dbraw/zinc/25/08/02/181250802.db2.gz	NLGZBVOCUVGDLH-UHFFFAOYSA-N	0	0	300.358	2.192	1	30		DEEFRN
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	ZINC000006031576	181306833	/nfs/dbraw/zinc/30/68/33/181306833.db2.gz	JCDZXDWMCKMXFF-MMLVVLEOSA-N	0	0	306.358	2.041	1	30	biogenic,in-vitro	DEEFRN
Cc1ccc(/C=C/C(=O)c2c(=O)o[n-][n+]2-c2ccccc2)cc1	ZINC000006487038	181345174	/nfs/dbraw/zinc/34/51/74/181345174.db2.gz	FDOOEFSONRUFMB-VAWYXSNFSA-O	0	0	307.329	2.449	1	30		DEEFRN
COc1ccc(OC)c(C#Cc2cccc3nc(N)nc(N)c23)c1	ZINC000013740539	181887443	/nfs/dbraw/zinc/88/74/43/181887443.db2.gz	ZWXNKEWDCSTSQI-UHFFFAOYSA-N	0	0	320.352	2.211	1	30		DEEFRN
CCCn1c([O-])c(C#N)c(C)c(C[N@@H+]2CCC[C@H](C)C2)c1=O	ZINC000019973694	182172033	/nfs/dbraw/zinc/17/20/33/182172033.db2.gz	QCHBOQHRGXSTIX-LBPRGKRZSA-N	0	0	303.406	2.376	1	30		DEEFRN
C#CCCCCn1ncc2c1nc(C)c(C(=O)OCC=C)c2N	ZINC000026574627	182446361	/nfs/dbraw/zinc/44/63/61/182446361.db2.gz	YQAQYVUEHYXLPQ-UHFFFAOYSA-N	0	0	312.373	2.468	1	30		DEEFRN
C(=NNC1=NCCCN1)c1ccc(-c2cn3ccccc3n2)cc1	ZINC000040496582	183081054	/nfs/dbraw/zinc/08/10/54/183081054.db2.gz	CKIQHRFWFSOPND-MTJSOVHGSA-N	0	0	318.384	2.274	1	30		DEEFRN
Cc1oc(-c2cc(Cl)cc(Cl)c2)nc1C(=O)N=C(N)N	ZINC000040949576	183150635	/nfs/dbraw/zinc/15/06/35/183150635.db2.gz	OQNILBWMLAKZDW-UHFFFAOYSA-N	0	0	313.144	2.370	1	30		DEEFRN
CCOC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C#N)cc2)C1	ZINC000061927454	184196201	/nfs/dbraw/zinc/19/62/01/184196201.db2.gz	ZYTUDIVNVPCWJC-QGZVFWFLSA-N	0	0	300.358	2.364	3	30		DEEFRN
N#Cc1ccc([C@]23OCCN2CCn2nc4ccccc4c23)cc1	ZINC000061947777	184197835	/nfs/dbraw/zinc/19/78/35/184197835.db2.gz	TUTKDGOJBIHQJD-LJQANCHMSA-N	0	0	316.364	2.455	3	30		DEEFRN
N#Cc1cccnc1SC1=NS(=O)(=O)c2ccccc21	ZINC000064469046	184298302	/nfs/dbraw/zinc/29/83/02/184298302.db2.gz	HNFFGLRPZDNLJO-UHFFFAOYSA-N	0	0	301.352	2.194	1	30		DEEFRN
O=c1ccn(CC(=NNc2ccccc2)c2ccccc2)c(=O)[nH]1	ZINC000103173542	185436951	/nfs/dbraw/zinc/43/69/51/185436951.db2.gz	ZBIDGEDKSIMIHG-PGMHBOJBSA-N	0	0	320.352	2.053	1	30		DEEFRN
C=C(C(=O)Oc1ccccc1C(=O)OC)[C@@H](O)c1ccncc1	ZINC000072176547	191070992	/nfs/dbraw/zinc/07/09/92/191070992.db2.gz	FTCNULCKKATVHL-OAHLLOKOSA-N	0	0	313.309	2.063	1	30		DEEFRN
Cc1cn2c(/C=N\N=C(N)N)c(-c3ccc(F)cc3)nc2s1	ZINC000073140765	191282333	/nfs/dbraw/zinc/28/23/33/191282333.db2.gz	BMIJOLMGBAUKDY-FXBPXSCXSA-N	0	0	316.365	2.118	1	30		DEEFRN
C[C@H](NC1=CC(=O)c2ncccc2C1=O)[C@@H](O)c1ccccc1	ZINC000005503426	181250882	/nfs/dbraw/zinc/25/08/82/181250882.db2.gz	QGPJZWANENWRKK-APPDUMDISA-N	0	0	308.337	2.056	1	30		DEEFRN
C=C(CN1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C)C(=O)OCC	ZINC000006385559	181336593	/nfs/dbraw/zinc/33/65/93/181336593.db2.gz	BGNNXDORPMXXML-GFCCVEGCSA-N	0	0	315.373	2.065	1	30		DEEFRN
COc1ccc(CNC(=S)N/N=C(\C)c2ccccn2)cc1	ZINC000008044473	181522500	/nfs/dbraw/zinc/52/25/00/181522500.db2.gz	BVESPICPRBPEBO-XDHOZWIPSA-N	0	0	314.414	2.479	1	30		DEEFRN
N#C[C@@H](c1cccnc1)N1CCN(C(=O)c2ccccc2)CC1	ZINC000013728953	181885162	/nfs/dbraw/zinc/88/51/62/181885162.db2.gz	OPNOEPXPOXEJAS-KRWDZBQOSA-N	0	0	306.369	2.104	1	30		DEEFRN
CC1=C2[C@H](O)[C@@H]([C@@H](C)C(=O)NC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189338	182079277	/nfs/dbraw/zinc/07/92/77/182079277.db2.gz	LCOFFGDUWOVHTJ-LGQWNILFSA-N	0	0	305.418	2.380	1	30		DEEFRN
C=CCNC(=O)[C@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	ZINC000017189395	182079473	/nfs/dbraw/zinc/07/94/73/182079473.db2.gz	DPQGNKKFTGNMBY-LGQWNILFSA-N	0	0	303.402	2.157	1	30		DEEFRN
C=CCOC(=O)c1c(C)nc2c(cnn2CCC2CC2)c1N	ZINC000026575509	182446326	/nfs/dbraw/zinc/44/63/26/182446326.db2.gz	WYWHPGVGWKOHPL-UHFFFAOYSA-N	0	0	300.362	2.465	1	30		DEEFRN
Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1ccccn1)C3=CC2=O	ZINC000027655967	182486776	/nfs/dbraw/zinc/48/67/76/182486776.db2.gz	IIJKPSUXIPRLHU-ZMZPIMSZSA-N	0	0	305.337	2.212	1	30		DEEFRN
CCCCCCCCCCOC1C(=O)C(=O)O[C@H]1[C@@H](O)CO	ZINC000044117763	183395103	/nfs/dbraw/zinc/39/51/03/183395103.db2.gz	KLLFMDSXSMALCD-JSGCOSHPSA-N	0	0	316.394	2.192	1	30		DEEFRN
C[C@@]1(COC2=CC(=O)[C@H]3C(=O)c4ccccc4O[C@H]3C2)CO1	ZINC000064475025	184298327	/nfs/dbraw/zinc/29/83/27/184298327.db2.gz	CTMKYRAEIMUWMJ-ZMSDIMECSA-N	0	0	300.310	2.391	1	30		DEEFRN
CCOC(=O)C=Cc1c(Oc2cccc(C#N)c2)nc[nH]c1=O	ZINC000072175191	191070968	/nfs/dbraw/zinc/07/09/68/191070968.db2.gz	AEHISJUBNFIIOW-VOTSOKGWSA-N	0	0	311.297	2.010	1	30		DEEFRN
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1N=Cc1ccco1	ZINC000001860309	180899264	/nfs/dbraw/zinc/89/92/64/180899264.db2.gz	XNASOMWPYMBKJQ-CXUHLZMHSA-N	0	0	302.721	2.291	1	30		DEEFRN
CC(=O)N1CCC2(CN(C(=O)Nc3cccc(C#N)c3)C2)CC1	ZINC000003955804	181059048	/nfs/dbraw/zinc/05/90/48/181059048.db2.gz	QWZROIRDCJALCB-UHFFFAOYSA-N	0	0	312.373	2.034	1	30		DEEFRN
O=C(NO)[C@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1	ZINC000073295510	191300951	/nfs/dbraw/zinc/30/09/51/191300951.db2.gz	UNZVEKIWWIPTLX-MRXNPFEDSA-N	0	0	310.353	2.350	1	30		DEEFRN
N#CCN1CCN(c2nc3cccc(F)c3n3cccc23)CC1	ZINC000013801545	134516358	/nfs/dbraw/zinc/51/63/58/134516358.db2.gz	HDCVWZBKLNSXBH-UHFFFAOYSA-N	0	0	309.348	2.272	1	30		DEEFRN
C=C(C)[C@@H](O)Cc1c(OC)nc2c3c(ccc2c1OC)OCO3	ZINC000015119311	560228528	/nfs/dbraw/zinc/22/85/28/560228528.db2.gz	WSGNACAVADSXNC-LBPRGKRZSA-N	0	0	317.341	2.460	1	30	biogenic,in-vitro	DEEFRN
CCOC(=O)Cc1csc(N=NC(C)c2cccnc2)n1	ZINC000096937539	185392992	/nfs/dbraw/zinc/39/29/92/185392992.db2.gz	DDNNZKRMRHKNQS-LICLKQGHSA-N	0	0	304.375	2.480	1	30		DEEFRN
CC(C)[C@@H]1N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2OC1=O	ZINC000096941752	185393153	/nfs/dbraw/zinc/39/31/53/185393153.db2.gz	IKORTLLVHLYTSZ-ZNMIVQPWSA-N	0	0	300.358	2.310	1	30		DEEFRN
Cc1cc(Nc2nc(C#N)cn3c(-c4cn[nH]c4)cnc23)sn1	ZINC000072109721	191037516	/nfs/dbraw/zinc/03/75/16/191037516.db2.gz	UCKMYULEGLLJLE-UHFFFAOYSA-N	0	0	322.357	2.500	1	30		DEEFRN
O=C1C=C2OC[C@](O)(Cc3ccccc3)c3cccc(c32)C1=O	ZINC000072108492	191037770	/nfs/dbraw/zinc/03/77/70/191037770.db2.gz	GWIAICGWVZLAEW-LJQANCHMSA-N	0	0	306.317	2.253	1	30		DEEFRN
NC(=S)C(=NNc1ccc(Cl)cc1)C(=O)N1CCCC1	ZINC000004468953	181111388	/nfs/dbraw/zinc/11/13/88/181111388.db2.gz	NGOQAHDARRJWDN-BOPFTXTBSA-N	0	0	310.810	2.016	2	30		DEEFRN
COc1ccc(C[C@@H](C(=O)[O-])[N+](C)(C)C)cc1Br	ZINC000013346943	181845234	/nfs/dbraw/zinc/84/52/34/181845234.db2.gz	MXBSPECGIOXMBV-NSHDSACASA-O	0	0	317.203	2.160	1	30		DEEFRN
COc1ccc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc1	ZINC000015987727	182027963	/nfs/dbraw/zinc/02/79/63/182027963.db2.gz	UUWXAAWKRGMANU-NVNXTCNLSA-N	0	0	314.374	2.156	1	30		DEEFRN
N#C[C@H]1N[C@H](CO)[C@H]1c1ccc(C#Cc2ccc(F)cc2)cc1	ZINC000095599467	185382469	/nfs/dbraw/zinc/38/24/69/185382469.db2.gz	AWLRXVURXXVLBP-QRVBRYPASA-N	0	0	306.340	2.165	1	30		DEEFRN
COc1ccc(C2=NN(c3ccccc3)[C@H](/C(N)=N/O)C2)cc1	ZINC000096914446	185391309	/nfs/dbraw/zinc/39/13/09/185391309.db2.gz	XLSBQIQJFJWIQE-INIZCTEOSA-N	0	0	310.357	2.425	1	30		DEEFRN
COc1ccc(/C(=N/O)N(C(=O)C(C)C)C(=O)C(C)C)cc1	ZINC000072181335	191072091	/nfs/dbraw/zinc/07/20/91/191072091.db2.gz	HXIUTMGVJRIVBJ-VKAVYKQESA-N	0	0	306.362	2.498	1	30		DEEFRN
CCOC(=O)c1nnc2c(C#N)c(-c3ccccc3)c(C)n2c1N	ZINC000001662915	180884993	/nfs/dbraw/zinc/88/49/93/180884993.db2.gz	MFIUNBTYFAKQCM-UHFFFAOYSA-N	0	0	321.340	2.335	1	30		DEEFRN
O=C(N/C=C1\C(=O)Oc2ccccc2C1=O)Oc1ccccc1	ZINC000006575459	181356367	/nfs/dbraw/zinc/35/63/67/181356367.db2.gz	JADBIRHJQJSXRF-RAXLEYEMSA-N	0	0	309.277	2.461	1	30		DEEFRN
CC(C)[C@H](Nc1cccc(C#N)c1)C(=O)N1CCCCN1C#N	ZINC000040822939	183137325	/nfs/dbraw/zinc/13/73/25/183137325.db2.gz	VCOJPMHZVSQSKW-INIZCTEOSA-N	0	0	311.389	2.315	1	30		DEEFRN
COc1ccc(OC)c(Oc2ccccc2C=NNC(=N)N)c1	ZINC000040954881	183151408	/nfs/dbraw/zinc/15/14/08/183151408.db2.gz	UQWUNLYRLXZACF-VXLYETTFSA-N	0	0	314.345	2.313	1	30		DEEFRN
N#Cc1c(-c2ccco2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	ZINC000058487783	184120233	/nfs/dbraw/zinc/12/02/33/184120233.db2.gz	VAPCLPUGILPLCX-UHFFFAOYSA-N	0	0	321.214	2.257	1	30		DEEFRN
C[C@]1(COC2=CC(=O)[C@H]3C(=O)c4ccccc4O[C@H]3C2)CO1	ZINC000064475024	184298266	/nfs/dbraw/zinc/29/82/66/184298266.db2.gz	CTMKYRAEIMUWMJ-UXLLHSPISA-N	0	0	300.310	2.391	1	30		DEEFRN
Cc1cc(=O)[nH]c(NN=Cc2ccc(Br)s2)n1	ZINC000013132904	278623483	/nfs/dbraw/zinc/62/34/83/278623483.db2.gz	FEGSLDKUUMSUKO-XGICHPGQSA-N	0	0	313.180	2.348	1	30		DEEFRN
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(C)c3)[C@]21C#N	ZINC000020058460	521638392	/nfs/dbraw/zinc/63/83/92/521638392.db2.gz	PZQOZGDLZLQNMT-USXIJHARSA-N	0	0	324.384	2.210	1	30		DEEFRN
N#Cc1cccc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)c1	ZINC000095599088	185382431	/nfs/dbraw/zinc/38/24/31/185382431.db2.gz	PERZBZUBDTWLMI-UHFFFAOYSA-N	0	0	319.364	2.090	3	30		DEEFRN
CCOC(=O)c1cn(C[C@@H]2CO2)c2cc(Cl)ccc2c1=O	ZINC000096909069	185391090	/nfs/dbraw/zinc/39/10/90/185391090.db2.gz	PMMAUEOEJFQJIT-SNVBAGLBSA-N	0	0	307.733	2.230	1	30		DEEFRN
N#Cc1c2n[nH]c(=S)n2c(=S)[nH]c1-c1ccc(F)cc1	ZINC000096932749	185392563	/nfs/dbraw/zinc/39/25/63/185392563.db2.gz	UYIHRLBHYFZWAK-UHFFFAOYSA-N	0	0	303.347	2.379	1	30		DEEFRN
Cc1nc2c(/C=C/C(=O)NO)cccc2c(=O)n1-c1ccccc1	ZINC000096934287	185392856	/nfs/dbraw/zinc/39/28/56/185392856.db2.gz	STSNTVHQAOSMDW-ZHACJKMWSA-N	0	0	321.336	2.213	1	30		DEEFRN
CC(C)[C@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O	ZINC000096941754	185393138	/nfs/dbraw/zinc/39/31/38/185393138.db2.gz	IKORTLLVHLYTSZ-QLFBSQMISA-N	0	0	300.358	2.310	1	30		DEEFRN
COc1cccc(OC)c1/C=N\N1C(=O)c2ccccc2C1=O	ZINC000005808387	181285660	/nfs/dbraw/zinc/28/56/60/181285660.db2.gz	BWCUFLBFNPNEBB-ZDLGFXPLSA-N	0	0	310.309	2.334	1	30		DEEFRN
CC1=C2[C@H](O)[C@@H]([C@H](C)C(=O)NC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189335	182079344	/nfs/dbraw/zinc/07/93/44/182079344.db2.gz	LCOFFGDUWOVHTJ-QLYPKJEUSA-N	0	0	305.418	2.380	1	30		DEEFRN
O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1cccc2ccccc12	ZINC000017322319	182083426	/nfs/dbraw/zinc/08/34/26/182083426.db2.gz	SYFNHMPPJCTHLW-DMXIDZGASA-N	0	0	318.332	2.112	1	30		DEEFRN
CCOC(=O)N=C1NC[C@@H](c2cccc(Br)c2)N1	ZINC000027704467	182488373	/nfs/dbraw/zinc/48/83/73/182488373.db2.gz	WOYOLYXAIJIZMA-JTQLQIEISA-N	0	0	312.167	2.196	1	30		DEEFRN
COc1cccc([O-])c1-c1cc([C@@H]2CCC[NH2+]C2)c(C#N)c(N)n1	ZINC000028365376	182521865	/nfs/dbraw/zinc/52/18/65/182521865.db2.gz	DABRFLSFDBXABL-LLVKDONJSA-N	0	0	324.384	2.384	1	30		DEEFRN
C=CCNC(=O)[C@H]1C[C@H]2Cn3c4cc(C)c(C)cc4nc3[C@@H]2N1C	ZINC000036378279	182820878	/nfs/dbraw/zinc/82/08/78/182820878.db2.gz	NVAUTMJSGYSUQQ-IAOVAPTHSA-N	0	0	324.428	2.330	1	30		DEEFRN
Cc1cccnc1NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1	ZINC000040845432	183141370	/nfs/dbraw/zinc/14/13/70/183141370.db2.gz	YWPMGTNFYXJTRH-VGOFMYFVSA-N	0	0	305.319	2.212	1	30		DEEFRN
CS(=O)(=O)c1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1	ZINC000058506190	184121213	/nfs/dbraw/zinc/12/12/13/184121213.db2.gz	DBQRIDNFWODJCJ-UHFFFAOYSA-N	0	0	318.329	2.353	1	30		DEEFRN
N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	ZINC000058537939	184122206	/nfs/dbraw/zinc/12/22/06/184122206.db2.gz	WOJVHGGMLVQVAC-UHFFFAOYSA-N	0	0	317.226	2.063	1	30		DEEFRN
COc1ccc(C#Cc2ccc(C(=O)N[C@@H](C)CO)cc2)cc1	ZINC000096927979	185392127	/nfs/dbraw/zinc/39/21/27/185392127.db2.gz	OHUQFKZXWBLNNQ-AWEZNQCLSA-N	0	0	309.365	2.206	1	30		DEEFRN
C=C(C(=O)Oc1ccccc1C(=O)OC)[C@H](O)c1cccnc1	ZINC000072176473	191070685	/nfs/dbraw/zinc/07/06/85/191070685.db2.gz	NWOCWDUHYCCCOU-HNNXBMFYSA-N	0	0	313.309	2.063	1	30		DEEFRN
C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CC[C@@H](O)C2(C)C	ZINC000070454138	290904486	/nfs/dbraw/zinc/90/44/86/290904486.db2.gz	XOUFSOCKCOJUNS-TVQRCGJNSA-N	0	0	312.365	2.414	1	30	biogenic,in-vitro	DEEFRN
COC1=C[C@@]2(OC)Oc3ccc(Cl)cc3C(=O)C2=CC1=O	ZINC000073196491	191290054	/nfs/dbraw/zinc/29/00/54/191290054.db2.gz	KLQHQYKMBVBSBQ-OAHLLOKOSA-N	0	0	306.701	2.297	1	30		DEEFRN
C[C@@]1(O)[C@@H]2C[C@@H]3C[C@@]1(c1ccccc1)C[C@@H](/C3=N/O)/C2=N\O	ZINC000195516961	201397555	/nfs/dbraw/zinc/39/75/55/201397555.db2.gz	MDLWZWJEYGSWQC-LMUNOIETSA-N	0	0	300.358	2.396	1	30		DEEFRN
CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](C)O1	ZINC000040955421	183151656	/nfs/dbraw/zinc/15/16/56/183151656.db2.gz	XNYKXRCTDIORRF-MNOVXSKESA-N	0	0	314.337	2.493	1	30		DEEFRN
C=CCOc1ncnc2ncn([C@H]3COc4ccccc4CO3)c21	ZINC000040866366	183144623	/nfs/dbraw/zinc/14/46/23/183144623.db2.gz	SVPKXLRLKJMSJX-CQSZACIVSA-N	0	0	324.340	2.499	1	30		DEEFRN
Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1	ZINC000058538270	184122004	/nfs/dbraw/zinc/12/20/04/184122004.db2.gz	LGEONMJCMKTLMZ-UHFFFAOYSA-N	0	0	313.263	2.232	1	30		DEEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@H](OC(C)=O)[C@H]12	ZINC000049582998	560083956	/nfs/dbraw/zinc/08/39/56/560083956.db2.gz	MLXCWANLSPBFEG-AKVMBCECSA-N	0	0	306.358	2.351	1	30	biogenic,in-vitro	DEEFRN
CCOC(=O)c1cn(C[C@H]2CO2)c2cc(Cl)ccc2c1=O	ZINC000096909070	185390933	/nfs/dbraw/zinc/39/09/33/185390933.db2.gz	PMMAUEOEJFQJIT-JTQLQIEISA-N	0	0	307.733	2.230	1	30		DEEFRN
Cc1nn(-c2ccccc2)c2ncn3c(nc(C)c(C#N)c3=N)c12	ZINC000096929818	185392182	/nfs/dbraw/zinc/39/21/82/185392182.db2.gz	MOVTVNRQLYMHJU-UHFFFAOYSA-N	0	0	315.340	2.036	1	30		DEEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=C[C@@H](OC(C)=O)[C@H]12	ZINC000096929780	185392268	/nfs/dbraw/zinc/39/22/68/185392268.db2.gz	MLXCWANLSPBFEG-LDYRWJSCSA-N	0	0	306.358	2.351	1	30		DEEFRN
CC[C@H](C)CNC1=C(NC(C)=O)C(=O)c2ccccc2C1=O	ZINC000102978845	185427916	/nfs/dbraw/zinc/42/79/16/185427916.db2.gz	NNJDASHKHNFVIN-JTQLQIEISA-N	0	0	300.358	2.049	1	30		DEEFRN
c1csc(-n2ncc3c2ncnc3N=NCc2ccncc2)n1	ZINC000003938375	181058098	/nfs/dbraw/zinc/05/80/98/181058098.db2.gz	JMLOLTYMUDMCQS-FBCYGCLPSA-N	0	0	322.357	2.113	1	30		DEEFRN
COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O	ZINC000006625264	181362098	/nfs/dbraw/zinc/36/20/98/181362098.db2.gz	DDGWIZQYKOLKGO-CXUHLZMHSA-N	0	0	317.370	2.427	1	30		DEEFRN
Cc1[nH]c(-c2cc(Cl)cc(Cl)c2)nc1C(=O)N=C(N)N	ZINC000040898693	183147130	/nfs/dbraw/zinc/14/71/30/183147130.db2.gz	QZICHKWTDUXULJ-UHFFFAOYSA-N	0	0	312.160	2.106	1	30		DEEFRN
CS(=O)(=O)c1cccc(C#Cc2ccc(=O)n(C(F)F)c2)c1	ZINC000040919148	183148963	/nfs/dbraw/zinc/14/89/63/183148963.db2.gz	GQVVZLVISZVVHX-UHFFFAOYSA-N	0	0	323.320	2.047	1	30		DEEFRN
NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2F)cc1	ZINC000043016869	183328765	/nfs/dbraw/zinc/32/87/65/183328765.db2.gz	DJUPOFLPZNEZRV-WOJGMQOQSA-N	0	0	306.362	2.135	1	30		DEEFRN
C=C(Br)CN1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C	ZINC000052683783	183868085	/nfs/dbraw/zinc/86/80/85/183868085.db2.gz	WMHRHEFZPVTXLJ-SNVBAGLBSA-N	0	0	322.206	2.442	1	30		DEEFRN
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1ccc(F)cc1	ZINC000007992394	517334807	/nfs/dbraw/zinc/33/48/07/517334807.db2.gz	JQIYPJGZVJNYEG-ZIAGYGMSSA-N	0	0	323.320	2.157	1	30		DEEFRN
CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1	ZINC000013683342	581100063	/nfs/dbraw/zinc/10/00/63/581100063.db2.gz	MLUHCMRZZNXKAQ-UHFFFAOYSA-N	0	0	302.326	2.464	1	30		DEEFRN
Cc1ccc(CNC(=O)N[C@H](C(=O)NO)c2ccccc2)cc1	ZINC000095562399	185379897	/nfs/dbraw/zinc/37/98/97/185379897.db2.gz	FNYCEPQSYKUZHT-HNNXBMFYSA-N	0	0	313.357	2.041	1	30		DEEFRN
COc1ccc(C2=NN(c3ccccc3)[C@@H](/C(N)=N/O)C2)cc1	ZINC000096914447	185391227	/nfs/dbraw/zinc/39/12/27/185391227.db2.gz	XLSBQIQJFJWIQE-MRXNPFEDSA-N	0	0	310.357	2.425	1	30		DEEFRN
Cc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(CC#N)c2=O)c1	ZINC000096915392	185391382	/nfs/dbraw/zinc/39/13/82/185391382.db2.gz	FUBOQLUVIVPDOB-UHFFFAOYSA-N	0	0	310.317	2.141	1	30		DEEFRN
C/C(=N\NC(=S)N1CC2CCC(CC2)C1)c1cccc[n+]1[O-]	ZINC000005496043	181250129	/nfs/dbraw/zinc/25/01/29/181250129.db2.gz	FLGUWPAXJQQUEK-SFQUDFHCSA-N	0	0	318.446	2.041	1	30		DEEFRN
O=C[C@H](Cc1ccccc1)[NH2+][C@@H](CCc1ccccc1)C(=O)[O-]	ZINC000027644596	182484654	/nfs/dbraw/zinc/48/46/54/182484654.db2.gz	MFDOLMVGTJHCAM-ROUUACIJSA-N	0	0	311.381	2.472	1	30		DEEFRN
CC(=O)O[C@H]1CC(C)(C)OC2=C1C(=O)c1ccccc1C2=O	ZINC000029124050	182552245	/nfs/dbraw/zinc/55/22/45/182552245.db2.gz	RYBDWOGGWLUSCU-LBPRGKRZSA-N	0	0	300.310	2.450	1	30		DEEFRN
Cc1[nH]c(-c2cc(Cl)ccc2Cl)nc1C(=O)N=C(N)N	ZINC000040403786	183061299	/nfs/dbraw/zinc/06/12/99/183061299.db2.gz	RBSJUYZAGWFKLT-UHFFFAOYSA-N	0	0	312.160	2.106	1	30		DEEFRN
CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O	ZINC000040918421	183149069	/nfs/dbraw/zinc/14/90/69/183149069.db2.gz	AWQDEPOBZKVDQV-FMTVUPSXSA-N	0	0	312.321	2.245	1	30		DEEFRN
CCCCCCCCC[C@@]1(C)OC[C@H](COS(N)(=O)=O)O1	ZINC000043439842	183364563	/nfs/dbraw/zinc/36/45/63/183364563.db2.gz	WKNPIAIRBPGEIY-KGLIPLIRSA-N	0	0	323.455	2.479	1	30		DEEFRN
Cc1nc2cccc(/C=C/C(=O)NO)c2c(=O)n1-c1ccccc1	ZINC000096934284	185392730	/nfs/dbraw/zinc/39/27/30/185392730.db2.gz	KUKBDBQCXIHWRC-ZHACJKMWSA-N	0	0	321.336	2.213	1	30		DEEFRN
COc1cc(CCCC2=CC(=O)C(OC)=CC2=O)ccc1O	ZINC000072123524	191041939	/nfs/dbraw/zinc/04/19/39/191041939.db2.gz	QMDYKPDQQKWJLM-UHFFFAOYSA-N	0	0	302.326	2.332	1	30	in-vitro	DEEFRN
CC(C)(C)OC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1	ZINC000072176577	191071511	/nfs/dbraw/zinc/07/15/11/191071511.db2.gz	IAWFYZNHCJQOBD-FNORWQNLSA-N	0	0	304.346	2.456	1	30		DEEFRN
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4ccc(O)cc41)[C@@H]32	ZINC000073196815	191290470	/nfs/dbraw/zinc/29/04/70/191290470.db2.gz	LZIHWCFWDKXNEP-BRWVUGGUSA-N	0	0	311.337	2.145	1	30		DEEFRN
Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3[C@@H]4C=C[C@H]3[C@H]2C4)cc1	ZINC000005955454	181300852	/nfs/dbraw/zinc/30/08/52/181300852.db2.gz	BCVBVZBSFFFOIU-NLQHBBJYSA-N	0	0	302.399	2.471	1	30		DEEFRN
C=CCOc1ncnc2ncn([C@@H]3COc4ccccc4CO3)c21	ZINC000040866364	183144587	/nfs/dbraw/zinc/14/45/87/183144587.db2.gz	SVPKXLRLKJMSJX-AWEZNQCLSA-N	0	0	324.340	2.499	1	30		DEEFRN
CCCCCCCc1cc2cn(COCCO)c(=O)nc2o1	ZINC000043990559	183391767	/nfs/dbraw/zinc/39/17/67/183391767.db2.gz	HLBPZNTYZYXUHU-UHFFFAOYSA-N	0	0	308.378	2.469	1	30		DEEFRN
COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1OC1(C)C	ZINC000014776314	560226254	/nfs/dbraw/zinc/22/62/54/560226254.db2.gz	ZJHAMRQWRXSFLI-NSHDSACASA-N	0	0	306.314	2.366	1	30	biogenic,in-vitro	DEEFRN
CC(C)CCN1c2ccccc2S[C@H](CC(=O)NO)C1=O	ZINC000029244979	581092729	/nfs/dbraw/zinc/09/27/29/581092729.db2.gz	JGRZCAWQCVDBTJ-CYBMUJFWSA-N	0	0	308.403	2.436	1	30		DEEFRN