smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)NCc1cccc2c1OCCc1sc(NC(=N)N)nc1-2	ZINC000026991580	202151350	/nfs/dbraw/zinc/15/13/50/202151350.db2.gz	YWUKVBDMUJGUHY-UHFFFAOYSA-N	0	0	331.401	1.286	1	30		EDEFRN
NN/N=C/c1c2cccc3c2n(c1-c1ccc(F)cc1)CCNC3=O	ZINC000028393954	202170644	/nfs/dbraw/zinc/17/06/44/202170644.db2.gz	CEJSYKOBYDLPDK-LSHDLFTRSA-N	0	0	337.358	1.988	1	30		EDEFRN
COc1ccc2[nH]c(=O)c([C@@H]3NC(=O)NC4=C3C(=O)CCC4)cc2c1	ZINC000103288466	204072446	/nfs/dbraw/zinc/07/24/46/204072446.db2.gz	NUDBOMVGQPLJJI-INIZCTEOSA-N	0	0	339.351	1.898	1	30		EDEFRN
C#CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O	ZINC000013475107	211564226	/nfs/dbraw/zinc/56/42/26/211564226.db2.gz	IEYFOMQJJXPYHX-UHFFFAOYSA-N	0	0	330.347	1.492	1	30		EDEFRN
O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3cccnc32)cc1)NO	ZINC000169343732	206552778	/nfs/dbraw/zinc/55/27/78/206552778.db2.gz	LHSZNUXRNPHGKP-VMPITWQZSA-N	0	0	345.380	1.352	1	30		EDEFRN
C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(\C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000169359024	206554092	/nfs/dbraw/zinc/55/40/92/206554092.db2.gz	LXINRHXYVUTAMQ-FVBAWQLJSA-N	0	0	346.379	1.798	1	30		EDEFRN
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000013585435	560102985	/nfs/dbraw/zinc/10/29/85/560102985.db2.gz	DCIRUFYVMCAGPO-CBRVZPNPSA-N	0	0	346.379	1.488	1	30	biogenic	EDEFRN
C#CCn1c(=O)c2c(nc(/C=C/c3ccsc3)n2C)n(C)c1=O	ZINC000013776426	581093881	/nfs/dbraw/zinc/09/38/81/581093881.db2.gz	QNSIAJAOFJMHSM-AATRIKPKSA-N	0	0	326.381	1.299	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000005734582	290956769	/nfs/dbraw/zinc/95/67/69/290956769.db2.gz	VPZCKRKZFRCZMX-FINWQXJNSA-N	0	0	348.439	1.405	1	30	biogenic,in-vitro	EDEFRN
N#Cc1cccc([C@@H]2C3=C(CCC3=O)NC3=CCS(=O)(=O)C32)n1	ZINC000103303522	204074667	/nfs/dbraw/zinc/07/46/67/204074667.db2.gz	SEBALDIRDDKSDU-OAHLLOKOSA-N	0	0	327.365	1.287	1	30		EDEFRN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@H]4[C@H](C(=O)C4(C)C)[C@@H](C)[C@@]32O)C1=O	ZINC000095099233	560062546	/nfs/dbraw/zinc/06/25/46/560062546.db2.gz	MMIGSLPKWUHYCM-VYVSUOKRSA-N	0	0	346.423	1.023	1	30	biogenic,in-vitro	EDEFRN
O=C[C@]12CC=C3O[C@@H]4OC5(CCCCC5)O[C@H]4[C@H]3[C@H]1C(=O)C=CC2=O	ZINC000005566789	201655325	/nfs/dbraw/zinc/65/53/25/201655325.db2.gz	WYQFWTFOBXWRLO-SFFUCWETSA-N	0	0	344.363	1.832	1	30		EDEFRN
C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)ccn2)cn1)C(C)(C)O	ZINC000096933568	218902364	/nfs/dbraw/zinc/90/23/64/218902364.db2.gz	RNLWFUDEBUPLRM-GFCCVEGCSA-N	0	0	327.359	1.905	1	30		EDEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000095911387	560058263	/nfs/dbraw/zinc/05/82/63/560058263.db2.gz	BUIOBTSUIYLOKG-CPWQDVOSSA-N	0	0	348.395	1.831	1	30	biogenic,in-vitro	EDEFRN
CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[N+](C)(C)[O-])o1	ZINC000065748589	441481337	/nfs/dbraw/zinc/48/13/37/441481337.db2.gz	AHQUXTFUOMVJLA-UHFFFAOYSA-N	0	0	330.410	1.175	2	30		EDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O	ZINC000095919445	560054494	/nfs/dbraw/zinc/05/44/94/560054494.db2.gz	DDRVUIANJNYFMM-FCTNWAQVSA-N	0	0	348.439	1.246	1	30	biogenic,in-vitro	EDEFRN
COC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2S(N)(=O)=O)C[C@H]1C	ZINC000027328876	202153838	/nfs/dbraw/zinc/15/38/38/202153838.db2.gz	YLWYFQFENURFIV-OTYXRUKQSA-N	0	0	338.385	1.028	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@@H](O)[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000103240330	204068464	/nfs/dbraw/zinc/06/84/64/204068464.db2.gz	ALWQOVLJKBURDP-JJQRUASZSA-N	0	0	348.439	1.246	1	30		EDEFRN
CN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C#Cc3ccccc3)[nH]c2C1=O	ZINC000012360780	211355426	/nfs/dbraw/zinc/35/54/26/211355426.db2.gz	GDIFWTXCPSIEKG-KGLIPLIRSA-N	0	0	331.379	1.992	1	30		EDEFRN
N/C(=N/O)[C@@H]1c2cccc3c2N(CCNC3=O)[C@@H]1c1ccc(F)cc1	ZINC000028456957	581100563	/nfs/dbraw/zinc/10/05/63/581100563.db2.gz	DNFYHIZELWDCHJ-HUUCEWRRSA-N	0	0	340.358	1.960	1	30		EDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095914735	290957190	/nfs/dbraw/zinc/95/71/90/290957190.db2.gz	LHWIBAFYDZHDSL-AJZMZVPQSA-N	0	0	348.439	1.405	1	30	biogenic,in-vitro	EDEFRN
N[C@@H](C(=O)NO)C(=O)NCCC(c1ccccc1)c1ccccc1	ZINC000028604479	202172882	/nfs/dbraw/zinc/17/28/82/202172882.db2.gz	SECVQWMPWBBUDV-MRXNPFEDSA-N	0	0	327.384	1.158	1	30		EDEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncn1C	ZINC000028871162	202178973	/nfs/dbraw/zinc/17/89/73/202178973.db2.gz	OUTSXZNLLFOFRA-OVCLIPMQSA-N	0	0	337.361	1.291	1	30		EDEFRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OC(C)C)C=CC2=O)cc1	ZINC000071295337	203091489	/nfs/dbraw/zinc/09/14/89/203091489.db2.gz	YOHOLEQCEKWVSQ-CVEARBPZSA-N	0	0	340.397	1.976	1	30		EDEFRN
CCNC(=NS(=O)(=O)c1cccc(OC)c1)N1C[C@@H](CC)C=N1	ZINC000072123543	203165784	/nfs/dbraw/zinc/16/57/84/203165784.db2.gz	QGNIIKFYMGOEGK-LBPRGKRZSA-N	0	0	338.433	1.677	1	30		EDEFRN
O=C(CCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NO	ZINC000073129897	203256275	/nfs/dbraw/zinc/25/62/75/203256275.db2.gz	BKEWOAILLVKLTN-UHFFFAOYSA-N	0	0	344.408	1.902	1	30		EDEFRN
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000073314114	203264136	/nfs/dbraw/zinc/26/41/36/203264136.db2.gz	PYIDGJJWBIBVIA-ICUGJSFKSA-N	0	0	348.480	1.724	1	30		EDEFRN
N#C[C@@H]1CCS[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21	ZINC000049785441	214032457	/nfs/dbraw/zinc/03/24/57/214032457.db2.gz	TVTDTLCIQJKNCW-MELADBBJSA-N	0	0	331.397	1.869	1	30		EDEFRN
COc1ccc(S(=O)(=O)[C@H](C)/C=C(C)/C=C/C(=O)NO)cc1	ZINC000066251487	215026527	/nfs/dbraw/zinc/02/65/27/215026527.db2.gz	VGCKRGZWCWAKQV-ARYJBHISSA-N	0	0	325.386	1.865	1	30		EDEFRN
C=C1[C@H]2C[C@@]3(C(=O)OC[C@]4(C(=O)C=CC(C)(C)[C@H]4C=O)[C@@H]3CC2)[C@@H]1O	ZINC000085508892	290958397	/nfs/dbraw/zinc/95/83/97/290958397.db2.gz	BMFZOUZYNDWIHO-UCHDYIHWSA-N	0	0	344.407	1.843	1	30	biogenic,in-vitro	EDEFRN
COc1c2c(cc3oc(CO)c(CC=O)c(=O)c31)O[C@H](C(C)(C)O)C2	ZINC000085594511	290963302	/nfs/dbraw/zinc/96/33/02/290963302.db2.gz	STYHNNZTCIBUDE-AWEZNQCLSA-N	0	0	348.351	1.110	1	30	biogenic,in-vitro	EDEFRN
COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C)ccc3[n+]2[O-])cc1	ZINC000040403768	213298824	/nfs/dbraw/zinc/29/88/24/213298824.db2.gz	NXHLAWOIJFOBBG-UHFFFAOYSA-N	0	0	335.319	1.740	1	30		EDEFRN
COc1ccc(OC)c(-c2nc3sccn3c2/C=N/N=C(N)N)c1	ZINC000028474727	212621018	/nfs/dbraw/zinc/62/10/18/212621018.db2.gz	LQFZBXOYDQESOP-QGMBQPNBSA-N	0	0	344.400	1.687	1	30		EDEFRN
CCCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	ZINC000013605727	211590071	/nfs/dbraw/zinc/59/00/71/211590071.db2.gz	GVUQMZAQOMZWBL-SNVBAGLBSA-N	0	0	345.355	1.460	1	30		EDEFRN
C=CCN(c1cc(OC)c(NC(C)=O)cc1[N+](=O)[O-])S(C)(=O)=O	ZINC000005856518	210549277	/nfs/dbraw/zinc/54/92/77/210549277.db2.gz	MNYBMKNJTAWIOC-UHFFFAOYSA-N	0	0	343.361	1.514	1	30		EDEFRN
CCN1CCN(C2=C(N(C)C(C)=O)C(=O)c3ccccc3C2=O)CC1	ZINC000169302736	529136395	/nfs/dbraw/zinc/13/63/95/529136395.db2.gz	MHHFMIJWTILWAQ-UHFFFAOYSA-N	0	0	341.411	1.393	1	30		EDEFRN
CCC[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@@H](C)CO[C@H]1[C@H]23	ZINC000052996712	214160538	/nfs/dbraw/zinc/16/05/38/214160538.db2.gz	NAYQCDKLRTWKAJ-AUYAEMIRSA-N	0	0	336.363	1.159	1	30		EDEFRN
CS(=O)(=O)N1CCC2(CN(C(=O)Nc3cccc(C#N)c3)C2)CC1	ZINC000003956392	210095566	/nfs/dbraw/zinc/09/55/66/210095566.db2.gz	GVNJESYLNCMALL-UHFFFAOYSA-N	0	0	348.428	1.448	1	30		EDEFRN
COC1(OC)CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	ZINC000103285223	219283309	/nfs/dbraw/zinc/28/33/09/219283309.db2.gz	SWADOHNTKVCNMX-GXDHUFHOSA-N	0	0	349.800	1.081	1	30		EDEFRN
Cc1c(Cl)c(C#N)ccc1N1[C@@H](C)[C@@H]2[C@@H](O)CCN2[C@@H]1NC#N	ZINC000040410391	213299939	/nfs/dbraw/zinc/29/99/39/213299939.db2.gz	NLFMMAXQPRCHGC-CEFQPYBMSA-N	0	0	331.807	1.518	1	30		EDEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)N[C@@H](C)COC	ZINC000072322898	216149642	/nfs/dbraw/zinc/14/96/42/216149642.db2.gz	SKHHIWKDWQKTLH-NSHDSACASA-N	0	0	344.371	1.236	2	30		EDEFRN
[NH3+][C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)[O-])c2)c1	ZINC000013745441	211630657	/nfs/dbraw/zinc/63/06/57/211630657.db2.gz	HFHBATSYSPNHFQ-HNNXBMFYSA-N	0	0	330.409	1.925	1	30		EDEFRN
N#C[C@@H]1CCS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21	ZINC000049785442	214032889	/nfs/dbraw/zinc/03/28/89/214032889.db2.gz	TVTDTLCIQJKNCW-MJBXVCDLSA-N	0	0	331.397	1.869	1	30		EDEFRN
CC(C)CCNC(=O)CNC(=O)[C@H](CC(=O)NO)Cc1ccccc1	ZINC000036322523	213084701	/nfs/dbraw/zinc/08/47/01/213084701.db2.gz	QOAFLPMTBHCDPT-HNNXBMFYSA-N	0	0	349.431	1.019	1	30		EDEFRN
C=CCn1c2nc(-c3cc(C)n(C)n3)nc-2c2n(c1=O)C[C@H](C)N2	ZINC000072107922	216009168	/nfs/dbraw/zinc/00/91/68/216009168.db2.gz	VSTYOTDZKSRBAO-VIFPVBQESA-N	0	0	325.376	1.695	1	30		EDEFRN
CCNC(=NS(=O)(=O)c1cccc(F)c1)N1C[C@@H](CC)C=N1	ZINC000072124639	216016232	/nfs/dbraw/zinc/01/62/32/216016232.db2.gz	NYRNJCUCECMHEN-NSHDSACASA-N	0	0	326.397	1.808	1	30		EDEFRN
CC(C)[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@@H](C)CO[C@@H]1[C@H]23	ZINC000053177226	214167227	/nfs/dbraw/zinc/16/72/27/214167227.db2.gz	OMXRJEZSNKBRSI-IJQVFZPHSA-N	0	0	336.363	1.157	1	30		EDEFRN
CCN(CC)CN1c2ccc(Cl)cc2/C(=N\NC(N)=S)C1=O	ZINC000098084674	219081320	/nfs/dbraw/zinc/08/13/20/219081320.db2.gz	ZWJLEHOINLYTTP-SFQUDFHCSA-N	0	0	339.852	1.523	1	30		EDEFRN
C=C1[C@H]2C[C@@]3(C(=O)[C@@H](O)[C@@H]4C(C)(C)[C@H]5CC(=O)[C@@]4(CO5)[C@@H]3CC2)[C@@H]1O	ZINC000040866140	213395046	/nfs/dbraw/zinc/39/50/46/213395046.db2.gz	ZVTIMIWZIJWASI-QIGNSDIUSA-N	0	0	346.423	1.264	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000085511451	290956805	/nfs/dbraw/zinc/95/68/05/290956805.db2.gz	PSVHVXLCVSKJGM-MHRDNBEJSA-N	0	0	348.439	1.405	1	30	biogenic,in-vitro	EDEFRN
CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)OC(C)(C)C)[C@@H]21	ZINC000011612914	211224476	/nfs/dbraw/zinc/22/44/76/211224476.db2.gz	ISRXILAUXSHNIP-OQDJSUHQSA-N	0	0	329.352	1.647	1	30		EDEFRN
N/C(=N/O)[C@@H]1c2cccc3c2N(CCNC3=O)[C@H]1c1ccc(F)cc1	ZINC000028456962	581100536	/nfs/dbraw/zinc/10/05/36/581100536.db2.gz	DNFYHIZELWDCHJ-CABCVRRESA-N	0	0	340.358	1.960	1	30		EDEFRN
CC(C)[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H]2[C@H]1OC[C@@H]3C	ZINC000053177224	214167731	/nfs/dbraw/zinc/16/77/31/214167731.db2.gz	OMXRJEZSNKBRSI-JNHRWOMLSA-N	0	0	336.363	1.157	1	30		EDEFRN
O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](C(=O)NO)c1ccccc1	ZINC000072179548	216066038	/nfs/dbraw/zinc/06/60/38/216066038.db2.gz	QIQRMEXUHIWNBG-DYLHUKMJSA-N	0	0	328.324	1.474	1	30		EDEFRN
NC(N)=N/N=C\c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sccn12	ZINC000073140228	216355307	/nfs/dbraw/zinc/35/53/07/216355307.db2.gz	LJYYODHTWOGGCX-FMQZQXMHSA-N	0	0	347.335	1.717	1	30		EDEFRN
C[C@H]1CO[C@H]2C(C[NH+]3CCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000052996720	214160421	/nfs/dbraw/zinc/16/04/21/214160421.db2.gz	MVPDATBKVYTOSO-FGDXXIHYSA-N	0	0	348.374	1.255	1	30		EDEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O	ZINC000103251236	219275405	/nfs/dbraw/zinc/27/54/05/219275405.db2.gz	LSVIGDGSTBSSRY-UHFFFAOYSA-N	0	0	341.415	1.073	1	30		EDEFRN
N#Cc1ccnc([C@@H]2C3=C(CCC3=O)NC3=CCS(=O)(=O)C32)c1	ZINC000103303644	219287339	/nfs/dbraw/zinc/28/73/39/219287339.db2.gz	UYCLBLGINLNPQK-OAHLLOKOSA-N	0	0	327.365	1.287	1	30		EDEFRN
O=C1C[C@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccccc1	ZINC000040786082	213387025	/nfs/dbraw/zinc/38/70/25/213387025.db2.gz	WABWHHCNJGANMY-AWEZNQCLSA-N	0	0	345.376	1.925	1	30		EDEFRN
C=C1[C@H]2C[C@@]3(C(=O)OC[C@]4(C(=O)C=CC(C)(C)[C@H]4CO)[C@@H]3CC2)[C@@H]1O	ZINC000095912756	290958396	/nfs/dbraw/zinc/95/83/96/290958396.db2.gz	XWWWPJOIGIRAMA-UCHDYIHWSA-N	0	0	346.423	1.637	1	30	biogenic,in-vitro	EDEFRN
N#C[C@H]1CCS[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21	ZINC000169335526	226547000	/nfs/dbraw/zinc/54/70/00/226547000.db2.gz	TVTDTLCIQJKNCW-MGPQQGTHSA-N	0	0	331.397	1.869	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12[C@H](O)CC[C@@]4(C)CO[C@H]1O[C@@H]3C[C@H]42	ZINC000103585513	560051420	/nfs/dbraw/zinc/05/14/20/560051420.db2.gz	MOBGVVQDJSDAER-IACLXINQSA-N	0	0	346.423	1.421	1	30	biogenic,in-vitro	EDEFRN
C[C@@H]1CO[C@@H]2C(C[NH+]3CCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000053006593	214160409	/nfs/dbraw/zinc/16/04/09/214160409.db2.gz	MVPDATBKVYTOSO-IGGJQXEISA-N	0	0	348.374	1.255	1	30		EDEFRN
Cn1nc(O[C@@H]2c3cc(C#N)ccc3C(=O)C(C)(C)[C@H]2O)ccc1=O	ZINC000003783955	210075283	/nfs/dbraw/zinc/07/52/83/210075283.db2.gz	WOYUATVQKOYHNR-WBVHZDCISA-N	0	0	339.351	1.355	1	30		EDEFRN
CCNC(=O)OCc1c2c(n3c1[C@@H](O)CCC3)C(=O)C=C(OC)C2=O	ZINC000029344300	212663828	/nfs/dbraw/zinc/66/38/28/212663828.db2.gz	DFNREPMFTZBEAM-JTQLQIEISA-N	0	0	348.355	1.471	1	30		EDEFRN
Cc1c(Cl)c(C#N)ccc1N1C[C@@H]2[C@@H](O)CCN2S1(=O)=O	ZINC000028822681	212638886	/nfs/dbraw/zinc/63/88/86/212638886.db2.gz	XFADBKORAWPWJX-NEPJUHHUSA-N	0	0	327.793	1.020	1	30		EDEFRN
CCC(=O)O[C@]1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O	ZINC000008860682	211011839	/nfs/dbraw/zinc/01/18/39/211011839.db2.gz	JIYUIYHNIILRJI-GOSISDBHSA-N	0	0	348.351	1.918	3	30		EDEFRN
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)ccc1=O	ZINC000000012426	208549340	/nfs/dbraw/zinc/54/93/40/208549340.db2.gz	CFQCVENSUZGHHK-AEFFLSMTSA-N	0	0	341.367	1.694	1	30		EDEFRN
O=C(/C=C/c1ccc(S(=O)(=O)n2ccc3ccncc32)cc1)NO	ZINC000169343727	226548725	/nfs/dbraw/zinc/54/87/25/226548725.db2.gz	YCDYZYZWYADRKO-ZZXKWVIFSA-N	0	0	343.364	1.792	1	30		EDEFRN
CC(C)[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H]2[C@@H]1OC[C@@H]3C	ZINC000053177225	214167213	/nfs/dbraw/zinc/16/72/13/214167213.db2.gz	OMXRJEZSNKBRSI-FVLGBLRTSA-N	0	0	336.363	1.157	1	30		EDEFRN
CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1	ZINC000098208221	219087424	/nfs/dbraw/zinc/08/74/24/219087424.db2.gz	NDZPPXQOOUNQTQ-UHFFFAOYSA-N	0	0	337.387	1.347	1	30	in-vitro	EDEFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1	ZINC000003828788	210078249	/nfs/dbraw/zinc/07/82/49/210078249.db2.gz	AUSXUKWTTCOLJV-AWEZNQCLSA-N	0	0	342.330	1.949	1	30		EDEFRN
CC[C@H](NC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O)C(=O)OC	ZINC000102947514	219243335	/nfs/dbraw/zinc/24/33/35/219243335.db2.gz	JBEAFGMSDGWRDU-LURJTMIESA-N	0	0	339.731	1.468	1	30		EDEFRN
O=[N+]([O-])c1ccc(C=NN2C(=S)N=NC2c2cnccn2)cc1	ZINC000103225639	219272123	/nfs/dbraw/zinc/27/21/23/219272123.db2.gz	NVBLBIARMLXKKT-FRKPEAEDSA-N	0	0	327.329	1.814	1	30		EDEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)o1)C(C)C	ZINC000040936183	213401526	/nfs/dbraw/zinc/40/15/26/213401526.db2.gz	NMCYCUZKFGJWIM-WFASDCNBSA-N	0	0	336.388	1.576	1	30		EDEFRN
COc1cccn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c1=O	ZINC000027557099	212564115	/nfs/dbraw/zinc/56/41/15/212564115.db2.gz	DFMDEIUARAIBFL-CVEARBPZSA-N	0	0	326.352	1.850	1	30		EDEFRN
NC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000169341912	226547601	/nfs/dbraw/zinc/54/76/01/226547601.db2.gz	YIYOZUPOAFLTRA-UHFFFAOYSA-N	0	0	328.349	1.214	1	30		EDEFRN
CCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	ZINC000100772336	219106421	/nfs/dbraw/zinc/10/64/21/219106421.db2.gz	LWZFANDGMFTDAV-LMSBXDPUSA-N	0	0	346.464	1.932	1	30	endogenous,in-man	EDEFRN
CC(=O)O[C@@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(C)=C(N1CC1)C3=O	ZINC000013558533	211578825	/nfs/dbraw/zinc/57/88/25/211578825.db2.gz	PBZPCVHKUQXRLC-GFCCVEGCSA-N	0	0	342.351	1.667	1	30		EDEFRN
NC(N)=NC(=O)c1ncc(-c2ccccc2-c2ccccc2)nc1N	ZINC000040878416	213396148	/nfs/dbraw/zinc/39/61/48/213396148.db2.gz	ZSOHZJQSQAFPOY-UHFFFAOYSA-N	0	0	332.367	1.806	1	30		EDEFRN
Cc1nc2n(c(=O)c1C(N)=O)[C@@H](C)CCC2N=Nc1ccccc1	ZINC000040465813	213309492	/nfs/dbraw/zinc/30/94/92/213309492.db2.gz	GRBZOZQWZZDICK-HAPKSXPGSA-N	0	0	325.372	1.822	1	30		EDEFRN
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC(=O)[C@H]2[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000033902666	212968387	/nfs/dbraw/zinc/96/83/87/212968387.db2.gz	QNSMDRVETBBHCI-AJZHFHESSA-N	0	0	348.439	1.247	2	30		EDEFRN
C#CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl	ZINC000098084508	219081111	/nfs/dbraw/zinc/08/11/11/219081111.db2.gz	TXCIJBIVDKEXQU-UHFFFAOYSA-N	0	0	333.710	1.319	1	30		EDEFRN
C=CCN1C[C@@H](COc2ccc(OC)cc2)OCCS1(=O)=O	ZINC000072140787	216027365	/nfs/dbraw/zinc/02/73/65/216027365.db2.gz	BXUAHNYOXOEBBK-HNNXBMFYSA-N	0	0	327.402	1.291	3	30		EDEFRN
CCSc1nn2c(c(C#N)c(N)c(C#N)c2=O)n1-c1ccccc1	ZINC000084671660	217630948	/nfs/dbraw/zinc/63/09/48/217630948.db2.gz	IOCDEALSKWNEOJ-UHFFFAOYSA-N	0	0	336.380	1.923	1	30		EDEFRN
CC(C)(C)N=C(NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000003920097	210093557	/nfs/dbraw/zinc/09/35/57/210093557.db2.gz	GEDPJQDUEVVSTM-CABCVRRESA-N	0	0	341.415	1.946	1	30		EDEFRN
NC(N)=N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12	ZINC000013219899	211536624	/nfs/dbraw/zinc/53/66/24/211536624.db2.gz	NNZTXWZRQCPOLY-FRKPEAEDSA-N	0	0	329.345	1.578	1	30		EDEFRN
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000230080501	574420323	/nfs/dbraw/zinc/42/03/23/574420323.db2.gz	MSTZNVVCBOEAGA-UTSOLEGOSA-N	0	0	344.363	1.266	1	30	endogenous,in-man	EDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@](C)(CO)[C@H]1CO)COC3=O	ZINC000015111380	560228348	/nfs/dbraw/zinc/22/83/48/560228348.db2.gz	IESLWBVKXPGPQJ-UGCNJCKESA-N	0	0	348.439	1.862	1	30	biogenic,in-vitro	EDEFRN
COC(=O)c1cccc(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)n1	ZINC000103269701	219280454	/nfs/dbraw/zinc/28/04/54/219280454.db2.gz	PMYYPYYHACQMIU-UHFFFAOYSA-N	0	0	339.307	1.126	1	30		EDEFRN
C/C=C\C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]21CO1	ZINC000038929397	213230768	/nfs/dbraw/zinc/23/07/68/213230768.db2.gz	RVOJMELIZZNGBE-DUGZWPNFSA-N	0	0	348.395	1.317	1	30	biogenic,in-vitro	EDEFRN
Nc1nc(C#CCOc2cccnc2)cn2nc(-c3ccco3)nc12	ZINC000028338621	212616332	/nfs/dbraw/zinc/61/63/32/212616332.db2.gz	BNOICFNZOZUVII-UHFFFAOYSA-N	0	0	332.323	1.792	1	30		EDEFRN
C=CCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	ZINC000028109435	212599565	/nfs/dbraw/zinc/59/95/65/212599565.db2.gz	HIWNRQBULBETFD-UHFFFAOYSA-N	0	0	329.139	1.929	1	30		EDEFRN
CCOC(=O)N1CCN(S(=O)(=O)[C@H]2O[C@@H]2c2ccccc2)CC1	ZINC000026376436	212516447	/nfs/dbraw/zinc/51/64/47/212516447.db2.gz	JTSMNJOLVHIKPT-ZIAGYGMSSA-N	0	0	340.401	1.188	1	30		EDEFRN
CCCCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO	ZINC000096917900	218899203	/nfs/dbraw/zinc/89/92/03/218899203.db2.gz	CLDSLMGKBORMSU-HNNXBMFYSA-N	0	0	330.469	1.349	1	30		EDEFRN
CCCCCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000169330489	528123654	/nfs/dbraw/zinc/12/36/54/528123654.db2.gz	ZBQWYMZQPNAVBG-SSGTUYFUSA-N	0	0	345.480	1.239	1	30		EDEFRN
CN1N=C(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)[C@@H]2C[C@@H]2C1=O	ZINC000003951731	210093476	/nfs/dbraw/zinc/09/34/76/210093476.db2.gz	XYERDESZDWXJLR-BVIHXZOGSA-N	0	0	340.383	1.142	1	30		EDEFRN
COc1cccc2c1C(=O)C1=C(C[C@H](Cn3ccnn3)O[C@@H]1C)C2=O	ZINC000103236780	219273605	/nfs/dbraw/zinc/27/36/05/219273605.db2.gz	OFUFGBYNWPJUON-GHMZBOCLSA-N	0	0	339.351	1.840	1	30		EDEFRN
COCCNC1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2C[C@H]32)C1=O	ZINC000100894677	219110497	/nfs/dbraw/zinc/11/04/97/219110497.db2.gz	UXRWOXKCLCYPFX-PHLSELPYSA-N	0	0	345.355	1.383	1	30		EDEFRN
COCCNC(=N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1	ZINC000003918225	210094802	/nfs/dbraw/zinc/09/48/02/210094802.db2.gz	PIQMUXREGNGYEB-UHFFFAOYSA-N	0	0	348.432	1.023	1	30		EDEFRN
C=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@H](C(C)C)C1=O	ZINC000072120600	216013243	/nfs/dbraw/zinc/01/32/43/216013243.db2.gz	OVSNZFSNUCAOPY-MRXNPFEDSA-N	0	0	336.457	1.871	1	30		EDEFRN
Cc1ccc(/C(=N/O)N2CCN(C)CC2)c(Oc2cccnc2)n1	ZINC000072184797	216067645	/nfs/dbraw/zinc/06/76/45/216067645.db2.gz	NAFPGHLGGJRZBL-SILNSSARSA-N	0	0	327.388	1.961	1	30		EDEFRN
COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2C[C@H](C)O)cc1	ZINC000000082144	209406881	/nfs/dbraw/zinc/40/68/81/209406881.db2.gz	JDYXNESHNNQLDV-XPTSAGLGSA-N	0	0	333.340	1.138	1	30		EDEFRN
CC(C)[C@H](C(=O)NO)N(C)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073169845	216360222	/nfs/dbraw/zinc/36/02/22/216360222.db2.gz	JOOOUNMUHMUOJH-OAHLLOKOSA-N	0	0	336.413	1.990	1	30		EDEFRN
COC(=O)C1=C(C)C(=O)[C@]23[C@H](C)[C@@H](C(=O)OC)C(=O)[C@@H]2CCCC[C@H]13	ZINC000006441892	210635049	/nfs/dbraw/zinc/63/50/49/210635049.db2.gz	JNPXDBAOOLXSEB-RQELOJBKSA-N	0	0	348.395	1.859	1	30		EDEFRN
CCOC(=O)[C@H](C)SC1=C(NCCO)C(=O)c2ccccc2C1=O	ZINC000102163434	219188114	/nfs/dbraw/zinc/18/81/14/219188114.db2.gz	CDQCJHLXAWSPFA-JTQLQIEISA-N	0	0	349.408	1.544	1	30		EDEFRN
CCNC(=S)N/N=C1/c2cc(OC(F)(F)F)ccc2N(C)C1=O	ZINC000040834792	213392166	/nfs/dbraw/zinc/39/21/66/213392166.db2.gz	QYGBLULUMMXQQC-ZDLGFXPLSA-N	0	0	346.334	1.750	1	30		EDEFRN
C=CCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000028569951	212625952	/nfs/dbraw/zinc/62/59/52/212625952.db2.gz	YSNCKDGHDMARNX-DZVNLGKHSA-N	0	0	346.464	1.500	1	30		EDEFRN
CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000073296807	216373791	/nfs/dbraw/zinc/37/37/91/216373791.db2.gz	ULDAPNVYSDTSFM-HMDCTGQHSA-N	0	0	334.453	1.334	1	30		EDEFRN
N#C[C@H](Cc1ccccc1)NC(=O)Nc1cnc2ccccn2c1=O	ZINC000169313130	226240534	/nfs/dbraw/zinc/24/05/34/226240534.db2.gz	ZKEZSGCEHFORTL-AWEZNQCLSA-N	0	0	333.351	1.951	1	30		EDEFRN
CCC[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H]2[C@@H]1OC[C@@H]3C	ZINC000052996711	214159807	/nfs/dbraw/zinc/15/98/07/214159807.db2.gz	NAYQCDKLRTWKAJ-FVLGBLRTSA-N	0	0	336.363	1.159	1	30		EDEFRN
N#Cc1c2[nH]c3ccccc3n2c(=O)c(/C=N/c2ncccn2)c1[O-]	ZINC000102943510	219242575	/nfs/dbraw/zinc/24/25/75/219242575.db2.gz	QYTLWFUJWBQAMW-ZVBGSRNCSA-N	0	0	330.307	1.899	1	30		EDEFRN
NC(N)=NC(=O)c1ncc(-c2ccc(-c3ccccc3)cc2)nc1N	ZINC000040879510	213396803	/nfs/dbraw/zinc/39/68/03/213396803.db2.gz	LWBCPSJKLVMZPX-UHFFFAOYSA-N	0	0	332.367	1.806	1	30		EDEFRN
O=C1C2=C(C(=O)c3c(O)cccc31)[C@]1(O)C[C@H]2C(=O)c2c(O)cccc21	ZINC000015151352	211805158	/nfs/dbraw/zinc/80/51/58/211805158.db2.gz	YJGOKDWUHJGSPI-YBYGRFCBSA-N	0	0	348.310	1.877	1	30		EDEFRN
Cn1c(-c2ccccc2)c(CO)c2c1C(=O)C=C(NCCO)C2=O	ZINC000095558107	218436373	/nfs/dbraw/zinc/43/63/73/218436373.db2.gz	GHQQJPLIZZYKCJ-CPNJWEJPSA-N	0	0	326.352	1.713	1	30		EDEFRN
COc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c21	ZINC000169312168	533911258	/nfs/dbraw/zinc/91/12/58/533911258.db2.gz	UYMLFTZHDJPISZ-LBPRGKRZSA-N	0	0	338.367	1.488	1	30		EDEFRN
COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(N1CCOCC1)C2=O	ZINC000040403436	213299094	/nfs/dbraw/zinc/29/90/94/213299094.db2.gz	IUCLQYMYZXDEAJ-UHFFFAOYSA-N	0	0	330.340	1.080	1	30		EDEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2)C(=O)O1	ZINC000034647204	132388004	/nfs/dbraw/zinc/38/80/04/132388004.db2.gz	GTIOYJKSDBQCJY-AWEZNQCLSA-N	0	0	347.346	1.580	1	30		EDEFRN
CS(=O)(=O)OCCCCn1ccc2c1C(=O)c1cnccc1C2=O	ZINC000071342073	215765038	/nfs/dbraw/zinc/76/50/38/215765038.db2.gz	OPVKKZWPDQGNRU-UHFFFAOYSA-N	0	0	348.380	1.415	1	30		EDEFRN
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@]1(O)/C=C/C1=CCOC1=O	ZINC000073276933	216373229	/nfs/dbraw/zinc/37/32/29/216373229.db2.gz	MYNRAIVSBIJAQL-XOSLFUFSSA-N	0	0	348.439	1.883	1	30		EDEFRN
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O	ZINC000084732645	217636953	/nfs/dbraw/zinc/63/69/53/217636953.db2.gz	AYICIQWCTWRIFH-QQSVSSDMSA-N	0	0	346.423	1.181	1	30	biogenic,in-vitro	EDEFRN
CC(=O)O[C@@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(N1CC1)=CC3=O	ZINC000013558539	211578664	/nfs/dbraw/zinc/57/86/64/211578664.db2.gz	TZRZSVREXTZZFS-CYBMUJFWSA-N	0	0	328.324	1.277	1	30		EDEFRN
C=CCNC(=O)NCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000005663261	210510643	/nfs/dbraw/zinc/51/06/43/210510643.db2.gz	SOSGEVLLRYJZKW-MRXNPFEDSA-N	0	0	346.431	1.073	1	30		EDEFRN
O=C1c2occc2/C(=N\OCCN2CCOCC2)c2ccccc21	ZINC000053313856	214176338	/nfs/dbraw/zinc/17/63/38/214176338.db2.gz	ZDIVBLAYANGOCG-MNDPQUGUSA-N	0	0	326.352	1.925	1	30		EDEFRN
Cc1nc2n(c(=O)c1C(N)=O)[C@H](C)CCC2N=Nc1ccccc1	ZINC000100761200	219105487	/nfs/dbraw/zinc/10/54/87/219105487.db2.gz	GRBZOZQWZZDICK-CCYGQYNDSA-N	0	0	325.372	1.822	1	30		EDEFRN
CC1=C(C)[C@@H]2[C@@H](O)[C@@H](O)C3=C(C(=O)[C@H](O)[C@]4(C[C@H]4C)C3=O)[C@@]2(C)CC1	ZINC000013299421	290959830	/nfs/dbraw/zinc/95/98/30/290959830.db2.gz	URHBBLKORFXCSE-SFIONLKDSA-N	0	0	346.423	1.310	1	30	biogenic,in-vitro	EDEFRN
COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1ccc(C#N)cc1	ZINC000073168966	216359901	/nfs/dbraw/zinc/35/99/01/216359901.db2.gz	SNJLVOCGMPKNAZ-QGZVFWFLSA-N	0	0	343.408	1.718	1	30		EDEFRN
C[C@@H](NC(=O)c1ccc(C#Cc2ncccc2F)cn1)C(C)(C)O	ZINC000096933569	218902210	/nfs/dbraw/zinc/90/22/10/218902210.db2.gz	KXANHNHKJJLTRQ-GFCCVEGCSA-N	0	0	327.359	1.905	1	30		EDEFRN
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000066122906	215014642	/nfs/dbraw/zinc/01/46/42/215014642.db2.gz	PYIDGJJWBIBVIA-ZBRFXRBCSA-N	0	0	348.480	1.724	1	30		EDEFRN
O=C(NO)[C@H]1C[C@@H](c2ccc(OCc3ccccc3)cc2)C(=O)N1	ZINC000003820701	210076662	/nfs/dbraw/zinc/07/66/62/210076662.db2.gz	YASPRBVZHKHORZ-JKSUJKDBSA-N	0	0	326.352	1.743	1	30		EDEFRN
COc1ccc2[nH]c(=O)c([C@H]3NC(=O)NC4=C3C(=O)CCC4)cc2c1	ZINC000103288463	219284174	/nfs/dbraw/zinc/28/41/74/219284174.db2.gz	NUDBOMVGQPLJJI-MRXNPFEDSA-N	0	0	339.351	1.898	1	30		EDEFRN
NC(N)=N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(F)cn12	ZINC000073140769	216354751	/nfs/dbraw/zinc/35/47/51/216354751.db2.gz	CMMCZZCNNANQIV-ZWSORDCHSA-N	0	0	347.335	1.717	1	30		EDEFRN
C=C(C)[C@@H]1C(=O)C[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]12	ZINC000095099242	290956289	/nfs/dbraw/zinc/95/62/89/290956289.db2.gz	BSVMBYATENQPHV-LMUXDAPWSA-N	0	0	346.423	1.334	1	30	biogenic,in-vitro	EDEFRN
CNC(=S)N/N=C1/c2cc(OC(F)(F)F)ccc2N(C)C1=O	ZINC000040402455	213298875	/nfs/dbraw/zinc/29/88/75/213298875.db2.gz	RZGZFHKSZPJINY-MFOYZWKCSA-N	0	0	332.307	1.360	1	30		EDEFRN
CC(=O)OCc1[nH]c2c(c1COC(C)=O)C(=O)C(C)=C(N1CC1)C2=O	ZINC000013558560	211579224	/nfs/dbraw/zinc/57/92/24/211579224.db2.gz	NSMPFJWHTKNYRS-UHFFFAOYSA-N	0	0	346.339	1.110	1	30		EDEFRN
N#Cc1c([N-]C(=O)c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	ZINC000101969584	219176819	/nfs/dbraw/zinc/17/68/19/219176819.db2.gz	WMBANUHURZVMMK-UHFFFAOYSA-N	0	0	332.222	1.102	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1[C@@H](O)C(=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000035032236	213005786	/nfs/dbraw/zinc/00/57/86/213005786.db2.gz	MUBYXQHOQJVLBR-ZWLTYPOYSA-N	0	0	348.439	1.246	1	30		EDEFRN
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(CO)nn3)[C@@H]2CC1	ZINC000169291580	527544883	/nfs/dbraw/zinc/54/48/83/527544883.db2.gz	GPACYGPCQUVRPT-RXDLKGLUSA-N	0	0	347.415	1.606	1	30		EDEFRN
O=C1C[C@@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccccc1	ZINC000100794131	219106980	/nfs/dbraw/zinc/10/69/80/219106980.db2.gz	WABWHHCNJGANMY-CQSZACIVSA-N	0	0	345.376	1.925	1	30		EDEFRN
NC(=O)c1cc(-c2cccc3n[nH]cc32)cc2c(C#CCO)n[nH]c21	ZINC000103236218	219273353	/nfs/dbraw/zinc/27/33/53/219273353.db2.gz	UJEKOHPBMXQUSL-UHFFFAOYSA-N	0	0	331.335	1.549	1	30		EDEFRN
C#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21	ZINC000038324657	213207221	/nfs/dbraw/zinc/20/72/21/213207221.db2.gz	MZRQAUFRLWLFIR-UHFFFAOYSA-N	0	0	336.347	1.789	1	30		EDEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCS2(=O)=O)[C@@H]1O	ZINC000027558430	202157562	/nfs/dbraw/zinc/15/75/62/202157562.db2.gz	OYBRYXFAIMHMJB-CABCVRRESA-N	0	0	336.413	1.557	1	30		EDEFRN
COC1=C(N)C(=O)c2c(ccnc2-c2cccc([N+](=O)[O-])c2)C1=O	ZINC000029553129	202189367	/nfs/dbraw/zinc/18/93/67/202189367.db2.gz	XDDFTXQWUCPBFT-UHFFFAOYSA-N	0	0	325.280	1.853	1	30		EDEFRN
N#Cc1ccc2nc(NC(=O)c3csc(NC(=N)N)n3)sc2c1	ZINC000029572105	202189547	/nfs/dbraw/zinc/18/95/47/202189547.db2.gz	BZPAVPACCIQPGG-UHFFFAOYSA-N	0	0	343.397	1.782	1	30		EDEFRN
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@@]1(O)OC[C@]4(CCCC(C)(C)[C@H]4C[C@H]2O)[C@H]13	ZINC000032296803	202222560	/nfs/dbraw/zinc/22/25/60/202222560.db2.gz	NDYPVJHBSKUXPP-VWIBHASISA-N	0	0	348.439	1.405	1	30		EDEFRN
C=CCn1c2nc(-c3cc(OC)no3)nc-2c2n(c1=O)C[C@@H](C)N2	ZINC000072110029	216010612	/nfs/dbraw/zinc/01/06/12/216010612.db2.gz	UTHNXMSRQGNVMB-MRVPVSSYSA-N	0	0	328.332	1.650	1	30		EDEFRN
CNC(=S)N/N=C1/c2cc(F)ccc2N(CN2CCCCC2)C1=O	ZINC000028651467	202174020	/nfs/dbraw/zinc/17/40/20/202174020.db2.gz	OUDRJGLOARKNFF-RGEXLXHISA-N	0	0	349.435	1.414	1	30		EDEFRN
NC(N)=N/N=C/c1c(-c2ccccc2[N+](=O)[O-])nc2sccn12	ZINC000013219897	201886932	/nfs/dbraw/zinc/88/69/32/201886932.db2.gz	SZOKNYRTKRGJMD-FRKPEAEDSA-N	0	0	329.345	1.578	1	30		EDEFRN
CC(=O)NCc1ccc2c(c1)-c1nc(NC(=N)N)sc1CCO2	ZINC000026983872	202151533	/nfs/dbraw/zinc/15/15/33/202151533.db2.gz	ASCNAPZUDFABKD-UHFFFAOYSA-N	0	0	331.401	1.286	1	30		EDEFRN
C=C(CO)C(=O)O[C@H]1CCC(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@@]12C	ZINC000031166108	201068580	/nfs/dbraw/zinc/06/85/80/201068580.db2.gz	OMORBYPKHRIIQY-GTPBXFKWSA-N	0	0	348.395	1.282	1	30	biogenic	EDEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCCOC	ZINC000072322892	203200981	/nfs/dbraw/zinc/20/09/81/203200981.db2.gz	ACSDZPFUVJGTEI-UHFFFAOYSA-N	0	0	344.371	1.237	2	30		EDEFRN
COc1ccc(/C=N\n2c3nncn3nc(C(C)(C)C)c2=O)cc1	ZINC000015989665	295063315	/nfs/dbraw/zinc/06/33/15/295063315.db2.gz	RBGOGBQROMUFOU-NVMNQCDNSA-N	0	0	326.360	1.474	1	30		EDEFRN
COCCN1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1	ZINC000028570140	581096648	/nfs/dbraw/zinc/09/66/48/581096648.db2.gz	OJHUAZLBDXRNHA-UHFFFAOYSA-N	0	0	345.432	1.317	1	30		EDEFRN
C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23	ZINC000039436225	717126703	/nfs/dbraw/zinc/12/67/03/717126703.db2.gz	COHUFMBRBUPZPA-TUSLHEEYSA-N	0	0	349.383	1.126	1	30		EDEFRN
CC[C@@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(NC)C2=O	ZINC000101007721	219113410	/nfs/dbraw/zinc/11/34/10/219113410.db2.gz	VMRURIDORZOKJW-VBROQKIQSA-N	0	0	345.395	1.712	1	30		EDEFRN
COc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)NO)cc1	ZINC000013764073	201914308	/nfs/dbraw/zinc/91/43/08/201914308.db2.gz	YPCPCLGFXANQDQ-UHFFFAOYSA-N	0	0	330.406	1.237	1	30		EDEFRN
COc1cccc2c1C(=O)C1=C(C[C@H](Cc3nn[nH]n3)O[C@@H]1C)C2=O	ZINC000103236796	204069200	/nfs/dbraw/zinc/06/92/00/204069200.db2.gz	LUSARUKJTCRCLR-RKDXNWHRSA-N	0	0	340.339	1.304	1	30		EDEFRN
O=C1CCC2=C1[C@H](c1cncc([N+](=O)[O-])c1)C1=C(CCS1(=O)=O)N2	ZINC000103303156	204074657	/nfs/dbraw/zinc/07/46/57/204074657.db2.gz	BCJVNSSTWBFPJC-ZDUSSCGKSA-N	0	0	347.352	1.324	1	30		EDEFRN
CC1=CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@@]13CO[C@@]4(C)[C@@H]1C(=O)C[C@H]4[C@H](O)[C@@H]32	ZINC000095910582	560058566	/nfs/dbraw/zinc/05/85/66/560058566.db2.gz	VTUPQDUAXVHMGB-MXFWAGRWSA-N	0	0	330.380	1.082	1	30	biogenic,in-vitro	EDEFRN
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](/C=C/C3=CCOC3=O)[C@@]3(CO3)CC[C@H]12	ZINC000059586447	290964670	/nfs/dbraw/zinc/96/46/70/290964670.db2.gz	HGHDAOIFBYJURD-PZLBLOTOSA-N	0	0	348.439	1.981	1	30	biogenic,in-vitro	EDEFRN
CCn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)ccc1=O	ZINC000026669042	202146719	/nfs/dbraw/zinc/14/67/19/202146719.db2.gz	GFVCJLQCMMZZHP-SJORKVTESA-N	0	0	341.367	1.787	1	30		EDEFRN
CCCN1C(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000028125884	202165496	/nfs/dbraw/zinc/16/54/96/202165496.db2.gz	CKCVBACQEUTXKR-KRWDZBQOSA-N	0	0	342.376	1.767	1	30		EDEFRN
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(Cl)c1Cl	ZINC000028704394	202175847	/nfs/dbraw/zinc/17/58/47/202175847.db2.gz	BUYOOVDGMGEACG-KCJUWKMLSA-N	0	0	326.139	1.767	1	30		EDEFRN
[O-]/N=C/c1cccc[n+]1-c1ccc(-[n+]2ccccc2/C=N/[O-])s1	ZINC000045385874	202552081	/nfs/dbraw/zinc/55/20/81/202552081.db2.gz	PDLRHQCPNGMARP-UHFFFAOYSA-P	0	0	326.381	1.918	1	30		EDEFRN
CC(C)c1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1C[C@H]1C)C2=O	ZINC000026386353	202142761	/nfs/dbraw/zinc/14/27/61/202142761.db2.gz	POHBIKLYGNZTAC-VCLORWJBSA-N	0	0	331.372	1.711	1	30		EDEFRN
NC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)NO	ZINC000029135305	202181491	/nfs/dbraw/zinc/18/14/91/202181491.db2.gz	KJHGYXBQRZPENB-QFBILLFUSA-N	0	0	340.379	1.805	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC(=O)[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000103240335	204069230	/nfs/dbraw/zinc/06/92/30/204069230.db2.gz	OLSLELPNBFYALP-CRVIWPIJSA-N	0	0	346.423	1.454	1	30		EDEFRN
Cn1c(=O)nc2n(-c3ccc(C#N)cc3)c3ccccc3nc-2c1=O	ZINC000029481347	202188191	/nfs/dbraw/zinc/18/81/91/202188191.db2.gz	IBLDCZLWUJNDJW-UHFFFAOYSA-N	0	0	329.319	1.456	1	30		EDEFRN
N#CC(=NNc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000095590846	519105612	/nfs/dbraw/zinc/10/56/12/519105612.db2.gz	KVVSPMCJJRRQDX-XSFVSMFZSA-N	0	0	343.368	1.264	1	30		EDEFRN
C=C(C)[C@H]1CC=C2C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@H]2O	ZINC000101576062	219141475	/nfs/dbraw/zinc/14/14/75/219141475.db2.gz	OFFWLZVJUHOBDO-AADWWJCBSA-N	0	0	348.395	1.651	1	30		EDEFRN
NC(N)=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000036107574	213069457	/nfs/dbraw/zinc/06/94/57/213069457.db2.gz	QUEZPMXFQPCLTI-UHFFFAOYSA-N	0	0	341.155	1.015	1	30		EDEFRN
COc1ccc(C(=O)/C(=N\C(C)C)n2ncc(C#N)c2N)c(OC)c1	ZINC000299828968	541108499	/nfs/dbraw/zinc/10/84/99/541108499.db2.gz	JRJTWAIBAVOKAP-HEHNFIMWSA-N	0	0	341.371	1.892	1	30		EDEFRN
Cc1cc(-c2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000013763073	211632868	/nfs/dbraw/zinc/63/28/68/211632868.db2.gz	PORUFTOBZZDRJX-UHFFFAOYSA-N	0	0	331.397	1.479	1	30		EDEFRN
C=C(C)[C@@H]1C(=O)C[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@@H]12	ZINC000014613254	560223019	/nfs/dbraw/zinc/22/30/19/560223019.db2.gz	BSVMBYATENQPHV-ZOONWIMQSA-N	0	0	346.423	1.334	1	30	biogenic,in-vitro	EDEFRN
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	ZINC000015060024	571729859	/nfs/dbraw/zinc/72/98/59/571729859.db2.gz	MSTZNVVCBOEAGA-OBCVZTRHSA-N	0	0	344.363	1.266	1	30	endogenous,in-man	EDEFRN
C[C@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccncc1	ZINC000028350472	581096071	/nfs/dbraw/zinc/09/60/71/581096071.db2.gz	GRVOEPUJKPFUKG-SFHVURJKSA-N	0	0	346.350	1.621	1	30		EDEFRN
O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO	ZINC000026500270	581102019	/nfs/dbraw/zinc/10/20/19/581102019.db2.gz	IVTKCTFTVKYWIQ-WEVVVXLNSA-N	0	0	342.376	1.901	1	30		EDEFRN
COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1	ZINC000004238441	210150298	/nfs/dbraw/zinc/15/02/98/210150298.db2.gz	SRUTYLPEUAMYGF-UHFFFAOYSA-N	0	0	325.303	1.915	1	30		EDEFRN
NS(=O)(=O)c1cccc2c1C(=O)C(Nc1ccccc1)=CC2=O	ZINC000103138829	219260546	/nfs/dbraw/zinc/26/05/46/219260546.db2.gz	SVZZSTPSCYSADN-UHFFFAOYSA-N	0	0	328.349	1.709	1	30		EDEFRN
C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(\C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000100522192	219101229	/nfs/dbraw/zinc/10/12/29/219101229.db2.gz	LXINRHXYVUTAMQ-VZTPXQGASA-N	0	0	346.379	1.798	3	30		EDEFRN
NC(=O)c1cc(-c2cc(N)cc3[nH]ncc32)cc2c(C#CCO)n[nH]c21	ZINC000103236220	219273891	/nfs/dbraw/zinc/27/38/91/219273891.db2.gz	GVMSIEMRNRMITA-UHFFFAOYSA-N	0	0	346.350	1.131	1	30		EDEFRN
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCC(=O)OC	ZINC000040380779	213294421	/nfs/dbraw/zinc/29/44/21/213294421.db2.gz	VWTYFFBYTYXQJA-OAHLLOKOSA-N	0	0	326.370	1.769	1	30		EDEFRN
CCOC(=O)N1CCN(S(=O)(=O)[C@@H]2O[C@@H]2c2ccccc2)CC1	ZINC000026376435	212517058	/nfs/dbraw/zinc/51/70/58/212517058.db2.gz	JTSMNJOLVHIKPT-KGLIPLIRSA-N	0	0	340.401	1.188	1	30		EDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO	ZINC000015111323	560228386	/nfs/dbraw/zinc/22/83/86/560228386.db2.gz	ZJDNVMACHSNZNN-QUUXKOAQSA-N	0	0	344.407	1.845	1	30	biogenic,in-vitro	EDEFRN
C=C(C)[C@@H]1CC(=O)C[C@@H]2O[C@](C)(CC2=O)C[C@@H]2C=C(C(=O)O2)[C@@H](O)C1	ZINC000049111498	213987938	/nfs/dbraw/zinc/98/79/38/213987938.db2.gz	QDMRQKFXHGJLIZ-BOFVXQRXSA-N	0	0	348.395	1.651	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	ZINC000103240333	219273610	/nfs/dbraw/zinc/27/36/10/219273610.db2.gz	PXZCGMKCJOVSST-ZZHJHLMKSA-N	0	0	348.439	1.246	1	30		EDEFRN
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCC(=O)OC	ZINC000040380778	213294674	/nfs/dbraw/zinc/29/46/74/213294674.db2.gz	VWTYFFBYTYXQJA-HNNXBMFYSA-N	0	0	326.370	1.769	1	30		EDEFRN
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1C[C@H](C)C=N1	ZINC000072126178	216017782	/nfs/dbraw/zinc/01/77/82/216017782.db2.gz	XVCSVTHTIKCPCU-SNVBAGLBSA-N	0	0	328.825	1.932	1	30		EDEFRN
[NH3+][C@@H](C[C@H](C=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000028760786	212635571	/nfs/dbraw/zinc/63/55/71/212635571.db2.gz	UBKHLSPXCDWIQC-RISCZKNCSA-N	0	0	332.356	1.070	1	30		EDEFRN
COc1ccc(/C(=N/NC(N)=S)c2cccc(C)n2)cc1OC	ZINC000095588292	218441635	/nfs/dbraw/zinc/44/16/35/218441635.db2.gz	LAXXZYNEZUBQEW-CYVLTUHYSA-N	0	0	330.413	1.993	1	30		EDEFRN
C=CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl	ZINC000098084509	219080786	/nfs/dbraw/zinc/08/07/86/219080786.db2.gz	JIOCCNFCDLBZGH-UHFFFAOYSA-N	0	0	335.726	1.872	1	30		EDEFRN
O=C(NO)[C@@H]1CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	ZINC000003817873	210076839	/nfs/dbraw/zinc/07/68/39/210076839.db2.gz	CMALBPMZEURNBK-INIZCTEOSA-N	0	0	346.408	1.763	1	30		EDEFRN
COc1ccc2c(c1)OC[C@@H](C1=CC(=O)C(OC)=C(OC)C1=O)C2	ZINC000044431695	213623349	/nfs/dbraw/zinc/62/33/49/213623349.db2.gz	TZBSMGPSVYYXHQ-NSHDSACASA-N	0	0	330.336	1.829	1	30		EDEFRN
CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000027902314	212585335	/nfs/dbraw/zinc/58/53/35/212585335.db2.gz	FQFGKIHUBHUTIU-UHFFFAOYSA-N	0	0	341.348	1.885	1	30		EDEFRN
NC(N)=N/N=C\c1c(-c2cccc([N+](=O)[O-])c2F)nc2sccn12	ZINC000073293881	216374561	/nfs/dbraw/zinc/37/45/61/216374561.db2.gz	NYOMGULVYWUWGN-FMQZQXMHSA-N	0	0	347.335	1.717	1	30		EDEFRN
CCC[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@@H](C)CO[C@@H]1[C@H]23	ZINC000052996714	214159988	/nfs/dbraw/zinc/15/99/88/214159988.db2.gz	NAYQCDKLRTWKAJ-IJQVFZPHSA-N	0	0	336.363	1.159	1	30		EDEFRN
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CCC=C(CO)C(=O)C[C@@H]12	ZINC000101413811	219126634	/nfs/dbraw/zinc/12/66/34/219126634.db2.gz	TXZUNEFLWSLHBF-UZBZFLIQSA-N	0	0	348.395	1.882	1	30	biogenic,in-vivo	EDEFRN
COCCn1c2nc(OC)ncc2nc(-c2cccc(C#N)c2)c1=O	ZINC000004238782	210149757	/nfs/dbraw/zinc/14/97/57/210149757.db2.gz	UWIBXEGXICPLNV-UHFFFAOYSA-N	0	0	337.339	1.380	1	30		EDEFRN
O=C1C=C(NCCc2cc(O)c(O)c(O)c2)C(=O)c2ncccc21	ZINC000103234343	219273543	/nfs/dbraw/zinc/27/35/43/219273543.db2.gz	UVCFHKVPFHWTLX-UHFFFAOYSA-N	0	0	326.308	1.294	1	30		EDEFRN
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@H]2O	ZINC000102019937	219180984	/nfs/dbraw/zinc/18/09/84/219180984.db2.gz	OFFWLZVJUHOBDO-MXVGUXNDSA-N	0	0	348.395	1.651	1	30		EDEFRN
CCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N	ZINC000005501543	210475759	/nfs/dbraw/zinc/47/57/59/210475759.db2.gz	QPNHPZIAZYHYSS-VIFPVBQESA-N	0	0	330.344	1.255	1	30		EDEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	ZINC000073138360	216354599	/nfs/dbraw/zinc/35/45/99/216354599.db2.gz	VAZQEWHGAVJNKB-UHFFFAOYSA-N	0	0	336.348	1.040	1	30		EDEFRN
C#C/C=C\CCC[C@H](O)/C=C/C#CC#CCCCC#CC#C[C@@H](O)CO	ZINC000014770713	211762153	/nfs/dbraw/zinc/76/21/53/211762153.db2.gz	LJVSFZWRHGCGBU-UFQYPSOISA-N	0	0	348.442	1.800	1	30		EDEFRN
CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NNC(N)=S)C1=O	ZINC000013151918	276157380	/nfs/dbraw/zinc/15/73/80/276157380.db2.gz	HCJHODBRZJWVLY-CLFYSBASSA-N	0	0	345.380	1.212	3	30		EDEFRN
CNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(F)c1	ZINC000066066414	215005580	/nfs/dbraw/zinc/00/55/80/215005580.db2.gz	RCFVOPAUMWEESB-CGOBSMCZSA-N	0	0	334.311	1.722	1	30		EDEFRN
COC(=O)[C@H]1C=CN(N(C)C)C2=C1C(=O)c1c(O)cccc1C2=O	ZINC000102953155	219243596	/nfs/dbraw/zinc/24/35/96/219243596.db2.gz	BQUIYVYCBJPAOT-JTQLQIEISA-N	0	0	328.324	1.120	1	30		EDEFRN
C=CC[C@H]1Oc2cc3c(=O)c(C(=O)[O-])cnc-3[nH]c2[N@H+]2CCC[C@@H]12	ZINC000036471714	213099393	/nfs/dbraw/zinc/09/93/93/213099393.db2.gz	QSIVMIATOWAMAS-NWDGAFQWSA-N	0	0	327.340	1.927	1	30		EDEFRN
CCC[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN(C3CC3)[C@@H]2[C@@H]1F	ZINC000028868131	212641323	/nfs/dbraw/zinc/64/13/23/212641323.db2.gz	HKRZQHGPIIHIJN-CABCVRRESA-N	0	0	338.354	1.872	1	30		EDEFRN
Cn1nc(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)ccc1=O	ZINC000000004695	208548866	/nfs/dbraw/zinc/54/88/66/208548866.db2.gz	RIBYSHCVSQIIJE-JKSUJKDBSA-N	0	0	327.340	1.304	1	30	investigational	EDEFRN
CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)[C@@]21C[C@@H](O)C(=O)O1	ZINC000103290887	219285431	/nfs/dbraw/zinc/28/54/31/219285431.db2.gz	UKDUEMGCYIGYBD-PIGZYNQJSA-N	0	0	334.324	1.193	1	30		EDEFRN
C=C(C)[C@H]1CC2=C(CC(=O)C1)C(=O)[C@@H]1[C@H]3[C@@H](C[C@]1(C)O)OC(=O)[C@@H]23	ZINC000032296533	212796391	/nfs/dbraw/zinc/79/63/91/212796391.db2.gz	IIISAONBGZMBOM-VVWFSPNESA-N	0	0	330.380	1.740	1	30		EDEFRN
C=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1	ZINC000072108015	216009795	/nfs/dbraw/zinc/00/97/95/216009795.db2.gz	BUKXEXVZJPKXME-KPUXXOKNSA-N	0	0	344.407	1.532	1	30		EDEFRN
CC(C)C[C@@H](CO)N1CCN(Cc2cccc(C#N)c2)CCC1=O	ZINC000012474534	211390288	/nfs/dbraw/zinc/39/02/88/211390288.db2.gz	CCHABXUCPJKJAL-SFHVURJKSA-N	0	0	329.444	2.000	3	30		EDEFRN
CO[C@@H]1C[C@]23CCN(C)[C@H](Cc4cc5c(cc42)OCO5)C3=CC1=O	ZINC000095909440	560059756	/nfs/dbraw/zinc/05/97/56/560059756.db2.gz	PPCPJTZWJZSEGN-NIKGAXFTSA-N	0	0	327.380	1.828	1	30	biogenic,in-vitro	EDEFRN
C[C@H]1CO[C@H]2C(C[NH+]3CCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000052996722	214159939	/nfs/dbraw/zinc/15/99/39/214159939.db2.gz	MVPDATBKVYTOSO-QXKQMHMISA-N	0	0	348.374	1.255	1	30		EDEFRN
Cc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1	ZINC000003946237	210093968	/nfs/dbraw/zinc/09/39/68/210093968.db2.gz	XQYPJPSITWOGIY-UHFFFAOYSA-N	0	0	345.424	1.788	1	30		EDEFRN
CCOC(=O)[C@@H](C)SC1=C(NCCO)C(=O)c2ccccc2C1=O	ZINC000102163432	219188230	/nfs/dbraw/zinc/18/82/30/219188230.db2.gz	CDQCJHLXAWSPFA-SNVBAGLBSA-N	0	0	349.408	1.544	1	30		EDEFRN
COC(=O)[C@H](Cc1ccccc1)NC(C)=C1C(=O)C=C(C)OC1=O	ZINC000103208954	219270265	/nfs/dbraw/zinc/27/02/65/219270265.db2.gz	RWIZVBNZDOACOE-AOHITCTBSA-N	0	0	329.352	1.664	1	30		EDEFRN
C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO	ZINC000013339272	290965113	/nfs/dbraw/zinc/96/51/13/290965113.db2.gz	DTJFZUGVXLSARZ-OIOWRWDRSA-N	0	0	346.423	1.925	1	30	biogenic,in-vitro	EDEFRN
C#C[C@@]12O[C@]1(CO)[C@@H]1[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CC2=O	ZINC000095099113	560062679	/nfs/dbraw/zinc/06/26/79/560062679.db2.gz	OALKGOAONKVJBG-OJQPHWMWSA-N	0	0	332.440	1.922	1	30	biogenic,in-vitro	EDEFRN
Cc1c(Cl)c(C#N)ccc1N1C[C@@H]2[C@H](O)CCN2S1(=O)=O	ZINC000028822687	581091592	/nfs/dbraw/zinc/09/15/92/581091592.db2.gz	XFADBKORAWPWJX-VXGBXAGGSA-N	0	0	327.793	1.020	1	30		EDEFRN
O=C(Cc1csc(NC(=O)c2ccc3ccccc3n2)n1)NO	ZINC000028463873	581101412	/nfs/dbraw/zinc/10/14/12/581101412.db2.gz	LQZBLBMGWWRCRG-UHFFFAOYSA-N	0	0	328.353	1.992	1	30		EDEFRN
O=C(c1ccccc1)N1CCCN(C[C@H]2CCOC2)/C1=N\[N+](=O)[O-]	ZINC000098083543	219080821	/nfs/dbraw/zinc/08/08/21/219080821.db2.gz	HEOCSJUBLKOVPR-PHODEOQFSA-N	0	0	332.360	1.419	1	30		EDEFRN
COc1ccc(-c2nnn(CC#CI)n2)cc1	ZINC000003596924	210062323	/nfs/dbraw/zinc/06/23/23/210062323.db2.gz	XAPJGEFYCBBFND-UHFFFAOYSA-N	0	0	340.124	1.745	1	30		EDEFRN
Cc1ccc(C(C)N=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])o1	ZINC000038202417	213204865	/nfs/dbraw/zinc/20/48/65/213204865.db2.gz	ZGGAVPDWYGMUCO-DHDCSXOGSA-N	0	0	338.345	1.980	1	30		EDEFRN
Cc1c(Cl)c(C#N)ccc1N1[C@H](NC#N)N2CC[C@H](O)[C@H]2[C@@H]1C	ZINC000058539581	581091680	/nfs/dbraw/zinc/09/16/80/581091680.db2.gz	NLFMMAXQPRCHGC-SQWYCQTGSA-N	0	0	331.807	1.518	1	30		EDEFRN
Nc1nc2nc(C#Cc3ccccc3)sc2c(N2CCOCC2)n1	ZINC000066263282	215029240	/nfs/dbraw/zinc/02/92/40/215029240.db2.gz	QZRVRHGWRPOHCE-UHFFFAOYSA-N	0	0	337.408	1.905	1	30		EDEFRN
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@@H]1O	ZINC000003783952	210075305	/nfs/dbraw/zinc/07/53/05/210075305.db2.gz	FZOZPCFRJGWQBW-ZBFHGGJFSA-N	0	0	325.324	1.345	1	30		EDEFRN
COc1cc2c(C)[nH]c(=O)c(CCC(=O)ON(C)C)c2cc1OC	ZINC000040645996	213363973	/nfs/dbraw/zinc/36/39/73/213363973.db2.gz	VSMARLRBELRREP-UHFFFAOYSA-N	0	0	334.372	1.806	1	30		EDEFRN
CSc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)cc1	ZINC000006576658	526077907	/nfs/dbraw/zinc/07/79/07/526077907.db2.gz	GHMAZSADYOAIQY-QEJZJMRPSA-N	0	0	326.381	1.597	1	30		EDEFRN
O=C([C@H]1CSC(c2cccc(O)c2O)=N1)N(O)CCc1c[nH]cn1	ZINC000014421810	560221232	/nfs/dbraw/zinc/22/12/32/560221232.db2.gz	GBKVAPJMXMGXJK-LLVKDONJSA-N	0	0	348.384	1.143	1	30	in-vitro	EDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C\[C@@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	ZINC000053229571	290956477	/nfs/dbraw/zinc/95/64/77/290956477.db2.gz	DUQSSEQKLJQACA-VCGYZJJZSA-N	0	0	348.395	1.878	1	30	biogenic,in-vitro	EDEFRN
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]21C	ZINC000027436916	212558373	/nfs/dbraw/zinc/55/83/73/212558373.db2.gz	WGQMXVWHEDCVKS-QDSYQFKZSA-N	0	0	340.460	1.236	1	30		EDEFRN
COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccc(C#N)cc1	ZINC000073168968	216359920	/nfs/dbraw/zinc/35/99/20/216359920.db2.gz	SNJLVOCGMPKNAZ-KRWDZBQOSA-N	0	0	343.408	1.718	1	30		EDEFRN
Cn1c(N2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O	ZINC000096911097	218898054	/nfs/dbraw/zinc/89/80/54/218898054.db2.gz	SXYPVUJNCILCAZ-UHFFFAOYSA-N	0	0	341.327	1.064	1	30		EDEFRN
N[C@@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	ZINC000052971598	214157537	/nfs/dbraw/zinc/15/75/37/214157537.db2.gz	IJKAMZXOXNCVLP-INIZCTEOSA-N	0	0	327.384	1.091	1	30		EDEFRN
C=CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000028570769	212626045	/nfs/dbraw/zinc/62/60/45/212626045.db2.gz	YZRNUMHABGDGTN-MTSZKFMLSA-N	0	0	332.437	1.110	1	30		EDEFRN
CC(C)(C)N=C(NC#N)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000025965384	212501935	/nfs/dbraw/zinc/50/19/35/212501935.db2.gz	GEDPJQDUEVVSTM-GJZGRUSLSA-N	0	0	341.415	1.946	1	30		EDEFRN
C/C(=N\C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)N(C)C	ZINC000053149753	214166833	/nfs/dbraw/zinc/16/68/33/214166833.db2.gz	VNRPSAFCLFGVHM-CAOOACKPSA-N	0	0	332.751	1.290	1	30		EDEFRN
COc1ccc(S(=O)(=O)[C@@H](C)/C=C(C)/C=C/C(=O)NO)cc1	ZINC000066251486	215026179	/nfs/dbraw/zinc/02/61/79/215026179.db2.gz	VGCKRGZWCWAKQV-WALQBCQJSA-N	0	0	325.386	1.865	1	30		EDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C=C[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000103239258	219273175	/nfs/dbraw/zinc/27/31/75/219273175.db2.gz	SALXTEMFWBBTBS-YPDCMUIKSA-N	0	0	346.423	1.792	1	30		EDEFRN
CCO[C@H]1[C@]2(O)COC3=CC(=O)C=C[C@@]31c1cc(O)c(O)cc1C2	ZINC000059588351	290960305	/nfs/dbraw/zinc/96/03/05/290960305.db2.gz	JAQOSWICSBKHMY-RCCFBDPRSA-N	0	0	330.336	1.081	1	30	biogenic,in-vitro	EDEFRN
CO[C@]1(C)O[C@H]2C(=O)C=C3COC(C)(C)O[C@H]3[C@@H]2O[C@@]1(C)OC	ZINC000073388003	216382832	/nfs/dbraw/zinc/38/28/32/216382832.db2.gz	WXGLEUFDUQHNBL-YCLREWFLSA-N	0	0	328.361	1.156	1	30		EDEFRN
C[C@@](CCc1ccc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O	ZINC000084618638	217621710	/nfs/dbraw/zinc/62/17/10/217621710.db2.gz	LXZXBJSLOPFNQK-QGZVFWFLSA-N	0	0	348.424	1.990	1	30		EDEFRN
CC(=O)O[C@@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(N1CC1)=C(C)C3=O	ZINC000013558545	211579113	/nfs/dbraw/zinc/57/91/13/211579113.db2.gz	CFCPZBDJIHMXQI-GFCCVEGCSA-N	0	0	342.351	1.667	1	30		EDEFRN
C=CCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000101085484	219116470	/nfs/dbraw/zinc/11/64/70/219116470.db2.gz	BCPVCDDKQQAILG-SAPNQHFASA-N	0	0	345.340	1.368	1	30		EDEFRN
C=C1C[C@]23[C@H](O)[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000038248477	213206503	/nfs/dbraw/zinc/20/65/03/213206503.db2.gz	QPGCKJBCYULNHP-CQCQHRBRSA-N	0	0	336.472	1.860	1	30		EDEFRN
CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@H]3[C@H]12	ZINC000072108983	216010771	/nfs/dbraw/zinc/01/07/71/216010771.db2.gz	POKFFFWIOJPOJZ-OADPAQMCSA-N	0	0	334.368	1.527	1	30	in-vitro	EDEFRN
N#CCCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	ZINC000072174851	216064835	/nfs/dbraw/zinc/06/48/35/216064835.db2.gz	FWDJNMAQDGMHMB-OAHLLOKOSA-N	0	0	327.340	1.737	1	30		EDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H](COC(=O)CC)[C@]1(O)CCC(=O)[C@@]21C	ZINC000028637163	212628791	/nfs/dbraw/zinc/62/87/91/212628791.db2.gz	VNEOIQPRCFAFBK-WJPHHUGGSA-N	0	0	336.384	1.548	1	30		EDEFRN
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)C(F)COC2=O	ZINC000169338895	226546816	/nfs/dbraw/zinc/54/68/16/226546816.db2.gz	IMOBDMOEKOBTBM-BESNDCTMSA-N	0	0	338.287	1.076	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC(=O)[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000034892342	560086871	/nfs/dbraw/zinc/08/68/71/560086871.db2.gz	KVVMQRLBODZZRT-AZLPZDFOSA-N	0	0	348.439	1.247	1	30	biogenic,in-vitro	EDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@](C)(CO)[C@H]1CO)COC3=O	ZINC000015111382	560228332	/nfs/dbraw/zinc/22/83/32/560228332.db2.gz	IESLWBVKXPGPQJ-ZUTBWFKHSA-N	0	0	348.439	1.862	1	30	biogenic,in-vitro	EDEFRN
C[C@@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	ZINC000100761522	219106019	/nfs/dbraw/zinc/10/60/19/219106019.db2.gz	IBDYEIHUMWLPHD-MUSWWTGGSA-N	0	0	327.344	1.533	1	30		EDEFRN
C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccccc3)ccc2C1=O	ZINC000066066207	215005455	/nfs/dbraw/zinc/00/54/55/215005455.db2.gz	BHMWZCACPHNHCA-BDJLRTHQSA-N	0	0	326.352	1.564	1	30		EDEFRN
C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)[C@H](C)O)C(=O)C2=CO1	ZINC000103206770	219270191	/nfs/dbraw/zinc/27/01/91/219270191.db2.gz	GNGQSOUPKHXNOE-BBKFSIMHSA-N	0	0	330.336	1.678	1	30		EDEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)N[C@H](C)COC	ZINC000072322899	216150060	/nfs/dbraw/zinc/15/00/60/216150060.db2.gz	SKHHIWKDWQKTLH-LLVKDONJSA-N	0	0	344.371	1.236	2	30		EDEFRN
C=C(CO)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C\CC1	ZINC000013585358	211587238	/nfs/dbraw/zinc/58/72/38/211587238.db2.gz	JOUCMZSFDFFLDB-FYPANUAJSA-N	0	0	348.395	1.595	1	30		EDEFRN
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2C[C@@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	ZINC000008552073	574412939	/nfs/dbraw/zinc/41/29/39/574412939.db2.gz	KHSCYOFDKADJDJ-FFRIZKCHSA-N	0	0	346.379	1.058	1	30	endogenous,in-man	EDEFRN
O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO	ZINC000040892968	581101768	/nfs/dbraw/zinc/10/17/68/581101768.db2.gz	HMZAFAMGNRZJEH-ZZXKWVIFSA-N	0	0	329.356	1.692	1	30		EDEFRN
CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1	ZINC000004238384	210149726	/nfs/dbraw/zinc/14/97/26/210149726.db2.gz	KELDEYKYJNMKCP-UHFFFAOYSA-N	0	0	338.346	1.972	1	30		EDEFRN
COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(F)ccc3[n+]2[O-])cc1	ZINC000040422373	213301482	/nfs/dbraw/zinc/30/14/82/213301482.db2.gz	WFXRTNSMFOVXLR-UHFFFAOYSA-N	0	0	339.282	1.571	1	30		EDEFRN
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000073296810	216374028	/nfs/dbraw/zinc/37/40/28/216374028.db2.gz	ULDAPNVYSDTSFM-DRRXZNNHSA-N	0	0	334.453	1.334	1	30		EDEFRN
C#C/C=C\CCCC/C=C\C#CC#C[C@@H](O)CCC#CC#C[C@H](O)CO	ZINC000039137911	213231166	/nfs/dbraw/zinc/23/11/66/213231166.db2.gz	YNMSRNKEPGAFHQ-VXFZWTBNSA-N	0	0	348.442	1.800	1	30		EDEFRN
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](N2CCOCC2)[C@@H]1O	ZINC000029135587	212653747	/nfs/dbraw/zinc/65/37/47/212653747.db2.gz	IOIBZYVYMUNJAS-KDOFPFPSSA-N	0	0	343.379	1.190	1	30		EDEFRN
O=C([O-])C1=CN(C2CC2)[C@H]2C(=CC(F)=C(C[NH2+]C3CC3)[C@@H]2F)C1=O	ZINC000028868164	212641268	/nfs/dbraw/zinc/64/12/68/212641268.db2.gz	PQOMMALVHVKXBM-GJZGRUSLSA-N	0	0	336.338	1.624	1	30		EDEFRN
CCOC(=O)CNC1=C(Br)C(=O)c2ccccc2C1=O	ZINC000102208782	219191437	/nfs/dbraw/zinc/19/14/37/219191437.db2.gz	ROZDNJXORMMHAC-UHFFFAOYSA-N	0	0	338.157	1.825	1	30		EDEFRN
C=C(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	ZINC000027619944	212568559	/nfs/dbraw/zinc/56/85/59/212568559.db2.gz	YEABGOYSRWPXJB-UHFFFAOYSA-N	0	0	332.335	1.134	1	30		EDEFRN
CCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	ZINC000095553118	218435102	/nfs/dbraw/zinc/43/51/02/218435102.db2.gz	QIUFMGJLFOWBPL-RGDJUOJXSA-N	0	0	333.450	1.274	1	30		EDEFRN
COc1ccc(/C=N\N2CC(=O)N3[C@H]4C=C[C@H](CC4)N3C2=O)cc1	ZINC000005845483	210546271	/nfs/dbraw/zinc/54/62/71/210546271.db2.gz	NXVLKHNSUMCWHB-CXAXULKWSA-N	0	0	326.356	1.611	1	30		EDEFRN
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H]3OC(=O)[C@@]1(C)[C@H]32	ZINC000138730370	526804298	/nfs/dbraw/zinc/80/42/98/526804298.db2.gz	YEIAHHGCPUIGOQ-GHICPEJNSA-N	0	0	346.379	1.790	1	30		EDEFRN
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)C(C)COC2=O	ZINC000102045478	219182866	/nfs/dbraw/zinc/18/28/66/219182866.db2.gz	CRITYIVQSBBCLE-HNWCRALRSA-N	0	0	334.324	1.169	1	30		EDEFRN
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000095911388	290956284	/nfs/dbraw/zinc/95/62/84/290956284.db2.gz	BUIOBTSUIYLOKG-WSIAJHGZSA-N	0	0	348.395	1.831	1	30	biogenic,in-vitro	EDEFRN
Cc1cc(Nc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003918707	210093964	/nfs/dbraw/zinc/09/39/64/210093964.db2.gz	XGOQYULDBOHWAJ-UHFFFAOYSA-N	0	0	346.412	1.556	1	30		EDEFRN
CC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1C(=O)C=C(C)OC1=O	ZINC000103208957	219270035	/nfs/dbraw/zinc/27/00/35/219270035.db2.gz	CWHGYIQUNVZLLT-MDWZMJQESA-N	0	0	348.271	1.723	1	30		EDEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)C=C[C@@](O)(O2)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000257532741	290955792	/nfs/dbraw/zinc/95/57/92/290955792.db2.gz	RLZCMPYLILLRSS-CFGGWMAMSA-N	0	0	346.379	1.956	1	30	biogenic	EDEFRN
C=C1C(=O)O[C@]23C=C(C)C(=O)C=C2[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]13	ZINC000095918859	290956810	/nfs/dbraw/zinc/95/68/10/290956810.db2.gz	VFGYNAKTBUVRDH-SVYNMNNPSA-N	0	0	346.379	1.632	1	30	biogenic,in-vitro	EDEFRN
C=CC[C@@H]1Oc2cc3c(=O)c(C(=O)[O-])cnc-3[nH]c2[N@H+]2CCC[C@@H]12	ZINC000036471711	213099923	/nfs/dbraw/zinc/09/99/23/213099923.db2.gz	QSIVMIATOWAMAS-RYUDHWBXSA-N	0	0	327.340	1.927	1	30		EDEFRN
CCC[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN(C3CC3)[C@@H]2[C@H]1F	ZINC000028868138	212640666	/nfs/dbraw/zinc/64/06/66/212640666.db2.gz	HKRZQHGPIIHIJN-GJZGRUSLSA-N	0	0	338.354	1.872	1	30		EDEFRN
C=C1C[C@](Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O	ZINC000003842871	210077974	/nfs/dbraw/zinc/07/79/74/210077974.db2.gz	KARAYLKTZYZMLC-KRWDZBQOSA-N	0	0	346.770	1.897	1	30		EDEFRN
CCOC(=O)N1CCN(C(=S)N/N=C(\C)c2ccccn2)CC1	ZINC000027302514	202153745	/nfs/dbraw/zinc/15/37/45/202153745.db2.gz	HWXWBQQRUVJVQN-SFQUDFHCSA-N	0	0	335.433	1.454	1	30		EDEFRN
C=CC[C@@H]1C=C[C@@H](C(=O)OC)n2c(=O)n(-c3ccccc3)c(=O)n21	ZINC000005837403	210545737	/nfs/dbraw/zinc/54/57/37/210545737.db2.gz	DEVUMAHQGHZLAX-KGLIPLIRSA-N	0	0	327.340	1.202	1	30		EDEFRN
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]25[C@@H]3CC[C@@H]14	ZINC000095919433	560054502	/nfs/dbraw/zinc/05/45/02/560054502.db2.gz	ZKUQCTVJZQFAKY-DJGSZIGISA-N	0	0	346.423	1.769	1	30	biogenic,in-vitro	EDEFRN
COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cn3ccccc3n1)C2	ZINC000103287312	219283864	/nfs/dbraw/zinc/28/38/64/219283864.db2.gz	BUZMMBYLVHOGEV-HWWDLCQESA-N	0	0	325.368	1.810	1	30		EDEFRN
C=C1[C@@H](O)[C@@]23C[C@@H](O)[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O	ZINC000095914605	290958401	/nfs/dbraw/zinc/95/84/01/290958401.db2.gz	VQLSPQNMGDNEMF-FNYUABHNSA-N	0	0	336.472	1.859	1	30	biogenic,in-vitro	EDEFRN
COCOc1cc(=O)c2c(O)cc(C3(O)C=CC(=O)C=C3)oc-2c1	ZINC000028710334	202175443	/nfs/dbraw/zinc/17/54/43/202175443.db2.gz	AEUUTDWFLMFGIZ-UHFFFAOYSA-N	0	0	330.292	1.364	1	30		EDEFRN
Cn1c([N+](=O)[O-])cnc1-c1nnc(N=NCc2ccc(O)cc2)s1	ZINC000028455637	202171716	/nfs/dbraw/zinc/17/17/16/202171716.db2.gz	DMLXXZIAQFJLBH-GIDUJCDVSA-N	0	0	345.344	1.998	1	30		EDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C=C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000071316234	203091443	/nfs/dbraw/zinc/09/14/43/203091443.db2.gz	RSPLQGCXWSTZQC-YNDYFHGHSA-N	0	0	332.440	1.844	1	30		EDEFRN
CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000073138370	203257253	/nfs/dbraw/zinc/25/72/53/203257253.db2.gz	OPWMXDRPYRMRMZ-UHFFFAOYSA-N	0	0	346.412	1.463	1	30		EDEFRN
CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1C#N	ZINC000095565319	203762001	/nfs/dbraw/zinc/76/20/01/203762001.db2.gz	AUGINFICYOPKSH-LBPRGKRZSA-N	0	0	325.290	1.814	1	30		EDEFRN
C=CCOc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1C(F)(F)F	ZINC000013474917	211564328	/nfs/dbraw/zinc/56/43/28/211564328.db2.gz	IRJRUPACTDBKDZ-JTQLQIEISA-N	0	0	330.262	1.921	1	30		EDEFRN
Cc1c(Cl)c(C#N)ccc1N1[C@H](C)[C@@H]2[C@@H](O)CCN2S1(=O)=O	ZINC000028822683	202177933	/nfs/dbraw/zinc/17/79/33/202177933.db2.gz	LVBIADAJTGQVGE-LJWDBELGSA-N	0	0	341.820	1.409	1	30		EDEFRN
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H]([C@@H]1O[C@@H]12)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000095919400	290958399	/nfs/dbraw/zinc/95/83/99/290958399.db2.gz	CWWAQDJSWWUCSB-ZKNNRJRCSA-N	0	0	348.439	1.213	1	30	biogenic,in-vitro	EDEFRN
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@@H]3[C@H]4[C@H](C(=O)C4(C)C)[C@@H](C)[C@]23O)C1=O	ZINC000095099229	290959777	/nfs/dbraw/zinc/95/97/77/290959777.db2.gz	MMIGSLPKWUHYCM-MXHRBALISA-N	0	0	346.423	1.023	1	30	biogenic,in-vitro	EDEFRN
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](N2CCOCC2)[C@@H]1O	ZINC000029135589	202181503	/nfs/dbraw/zinc/18/15/03/202181503.db2.gz	IOIBZYVYMUNJAS-KSSFIOAISA-N	0	0	343.379	1.190	1	30		EDEFRN
O=C(NO)[C@@H]1COC(c2cnn(-c3ccccc3)c2C(F)(F)F)=N1	ZINC000026849053	202149510	/nfs/dbraw/zinc/14/95/10/202149510.db2.gz	AAXNUNXDIMWRLT-JTQLQIEISA-N	0	0	340.261	1.542	1	30		EDEFRN
NC(N)=NC(=O)CCCCCCCCCCCCC(=O)N=C(N)N	ZINC000028956629	202179458	/nfs/dbraw/zinc/17/94/58/202179458.db2.gz	GROPQFXULGNOTP-UHFFFAOYSA-N	0	0	340.472	1.268	1	30		EDEFRN
O=C(c1ccccc1)N1CCCN(C[C@@H]2CCOC2)/C1=N\[N+](=O)[O-]	ZINC000098083542	203984080	/nfs/dbraw/zinc/98/40/80/203984080.db2.gz	HEOCSJUBLKOVPR-CMTMBAJVSA-N	0	0	332.360	1.419	1	30		EDEFRN
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	ZINC000008552071	574412911	/nfs/dbraw/zinc/41/29/11/574412911.db2.gz	KHSCYOFDKADJDJ-VBYGDGQVSA-N	0	0	346.379	1.058	1	30	endogenous,in-man	EDEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@@H]1O	ZINC000027555768	202156747	/nfs/dbraw/zinc/15/67/47/202156747.db2.gz	ABNPVTXFWHVZDM-CVEARBPZSA-N	0	0	341.323	1.749	1	30		EDEFRN
C[C@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	ZINC000040465678	202440096	/nfs/dbraw/zinc/44/00/96/202440096.db2.gz	IBDYEIHUMWLPHD-AUXBAGKGSA-N	0	0	327.344	1.533	1	30		EDEFRN
O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)NO	ZINC000072183019	203182801	/nfs/dbraw/zinc/18/28/01/203182801.db2.gz	VOODIHXYCJVUOE-KGXGESDWSA-N	0	0	342.351	1.344	1	30		EDEFRN
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)C(F)COC2=O	ZINC000084466405	203530073	/nfs/dbraw/zinc/53/00/73/203530073.db2.gz	IMOBDMOEKOBTBM-GUAQPTIBSA-N	0	0	338.287	1.076	1	30		EDEFRN
C=C(C)[C@@H]1C(=O)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@@H]12	ZINC000014613253	290956294	/nfs/dbraw/zinc/95/62/94/290956294.db2.gz	BSVMBYATENQPHV-QEUCBDMBSA-N	0	0	346.423	1.334	1	30	biogenic,in-vitro	EDEFRN
COc1ccc2nc(NC(=O)c3csc(NC(=N)N)n3)sc2c1	ZINC000026150031	202138518	/nfs/dbraw/zinc/13/85/18/202138518.db2.gz	ISKQLMUKKYBFTR-UHFFFAOYSA-N	0	0	348.413	1.919	1	30		EDEFRN
COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2C[C@@H](C)O)cc1	ZINC000000082157	201431937	/nfs/dbraw/zinc/43/19/37/201431937.db2.gz	JDYXNESHNNQLDV-OTYXRUKQSA-N	0	0	333.340	1.138	1	30		EDEFRN
Cn1ncc2c1nnn(-c1cc(OCC#N)c(Cl)cc1F)c2=O	ZINC000103288650	204071696	/nfs/dbraw/zinc/07/16/96/204071696.db2.gz	YVPYOIHDRNHKGY-UHFFFAOYSA-N	0	0	334.698	1.209	1	30		EDEFRN
CCN(CC)CN1C(=O)/C(=N\NC(=S)NO)c2cc(C)ccc21	ZINC000066101888	215011761	/nfs/dbraw/zinc/01/17/61/215011761.db2.gz	HQGCDNKQZVAPGD-SSZFMOIBSA-N	0	0	335.433	1.198	1	30		EDEFRN
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	ZINC000015060026	571730085	/nfs/dbraw/zinc/73/00/85/571730085.db2.gz	MSTZNVVCBOEAGA-ZUOZUFPHSA-N	0	0	344.363	1.266	1	30	endogenous,in-man	EDEFRN
C=C(C)[C@H]1CC=C2C(=O)O[C@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O	ZINC000101707185	219158154	/nfs/dbraw/zinc/15/81/54/219158154.db2.gz	OFFWLZVJUHOBDO-JORPYXKZSA-N	0	0	348.395	1.651	1	30		EDEFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C#N)c3)c(F)c2)C(=O)O1	ZINC000003822596	210077052	/nfs/dbraw/zinc/07/70/52/210077052.db2.gz	NJYRINFVAYVNOI-ZDUSSCGKSA-N	0	0	343.318	1.344	1	30		EDEFRN
COc1cc(C2(OC)C(OC)=CC(=O)C=C2OC)cc(OC)c1O	ZINC000013383920	290961887	/nfs/dbraw/zinc/96/18/87/290961887.db2.gz	OAXZZZIADKILMA-UHFFFAOYSA-N	0	0	336.340	1.894	1	30	biogenic,in-vitro	EDEFRN
C[C@@](CCc1ccc(-c2cccnc2)cc1)(C(=O)NO)S(C)(=O)=O	ZINC000073295702	216374149	/nfs/dbraw/zinc/37/41/49/216374149.db2.gz	QRJKJRHFZNJBHB-QGZVFWFLSA-N	0	0	348.424	1.990	1	30		EDEFRN
C=CCOc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1OC(F)(F)F	ZINC000013474881	211563971	/nfs/dbraw/zinc/56/39/71/211563971.db2.gz	FYUILIYKLULJCT-SECBINFHSA-N	0	0	346.261	1.801	1	30		EDEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCC(C)C	ZINC000072322877	216150124	/nfs/dbraw/zinc/15/01/24/216150124.db2.gz	OUBSBWQVHDBRMF-UHFFFAOYSA-N	0	0	328.372	1.857	2	30		EDEFRN
COC1=CC(=O)c2c(c(COC(N)=O)c3n2CC[C@H]3OC(C)=O)C1=O	ZINC000028004058	212593733	/nfs/dbraw/zinc/59/37/33/212593733.db2.gz	WVBYSOHRORZDFW-SNVBAGLBSA-N	0	0	348.311	1.001	1	30		EDEFRN
N/C(=N/O)[C@H]1c2cccc3c2N(CCNC3=O)[C@H]1c1ccc(F)cc1	ZINC000028456959	581100508	/nfs/dbraw/zinc/10/05/08/581100508.db2.gz	DNFYHIZELWDCHJ-GJZGRUSLSA-N	0	0	340.358	1.960	1	30		EDEFRN
CCNC(=O)OCc1c2c(n3c1[C@H](O)CC3)C(=O)C(C)=C(OC)C2=O	ZINC000003918316	210094255	/nfs/dbraw/zinc/09/42/55/210094255.db2.gz	JDLVXMUMTAOWHZ-SNVBAGLBSA-N	0	0	348.355	1.471	1	30		EDEFRN
C=CCCCCCCCCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000028951448	212646032	/nfs/dbraw/zinc/64/60/32/212646032.db2.gz	CBARNIRAYRURSB-UUAJXVIYSA-N	0	0	332.437	1.110	1	30		EDEFRN
C=C1[C@H](O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(C)C=CC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000095912825	290958391	/nfs/dbraw/zinc/95/83/91/290958391.db2.gz	CLQZWQHSQOTGBA-OHMGPRHDSA-N	0	0	332.440	1.843	1	30	biogenic,in-vitro	EDEFRN
COCCOCn1c(Br)c(C#N)c2c1ncnc2N	ZINC000005853031	210548332	/nfs/dbraw/zinc/54/83/32/210548332.db2.gz	GTMDIARQESCPJE-UHFFFAOYSA-N	0	0	326.154	1.268	1	30		EDEFRN
CC(/C=C/C(=O)NO)=C\[C@@H](C)S(=O)(=O)c1nc(C)cc(C)n1	ZINC000066258982	215027637	/nfs/dbraw/zinc/02/76/37/215027637.db2.gz	HUYQPEKUALVXKZ-CNBHAXKCSA-N	0	0	325.390	1.264	1	30		EDEFRN
C=C1[C@@H](O)[C@@]23C[C@H]1C[C@H]1O[C@@H]4O[C@H]5CCC(C)(C)[C@@H]([C@H](O)C2=O)[C@@]45[C@H]13	ZINC000095913451	290958394	/nfs/dbraw/zinc/95/83/94/290958394.db2.gz	TWEWFWCJRZCZMF-HZXMYODVSA-N	0	0	346.423	1.420	1	30	biogenic,in-vitro	EDEFRN
C=CCNC(=S)N/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21	ZINC000040423287	213303257	/nfs/dbraw/zinc/30/32/57/213303257.db2.gz	XXHFNMBLSDJECR-UHFFFAOYSA-N	0	0	344.318	1.892	1	30		EDEFRN
N[C@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	ZINC000035269804	213017436	/nfs/dbraw/zinc/01/74/36/213017436.db2.gz	IJKAMZXOXNCVLP-MRXNPFEDSA-N	0	0	327.384	1.091	1	30		EDEFRN
C/C1=C/[C@@H]2OC(=O)[C@@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)C(C)C	ZINC000195509453	533419648	/nfs/dbraw/zinc/41/96/48/533419648.db2.gz	LOILTCBRRAVDAF-NNTBGIATSA-N	0	0	348.395	1.870	1	30		EDEFRN
CC(=O)N(C)C1=C(N2CCN(C)CC2)C(=O)c2ccccc2C1=O	ZINC000169303063	526458485	/nfs/dbraw/zinc/45/84/85/526458485.db2.gz	VIQVDFDJMHSPHO-UHFFFAOYSA-N	0	0	327.384	1.003	1	30		EDEFRN