smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C[C@H](OC(C)=O)[C@@](C)(O)[C@H]21	ZINC000036401537	291188875	/nfs/dbraw/zinc/18/88/75/291188875.db2.gz	UABMYELNJDXARW-SYUVKRIKSA-N	0	0	410.463	1.126	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(COC3=O)[C@H](C=O)C(C)(C)CC[C@@H]1OC(C)=O	ZINC000014763659	291189320	/nfs/dbraw/zinc/18/93/20/291189320.db2.gz	ORDKVFHKMGUXSQ-TURJNOCPSA-N	0	0	404.459	1.609	1	30	biogenic,in-vitro	HDEFRN
CC(C)C[C@@H](C(=O)N1CCCCC1)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO	ZINC000026398082	581095324	/nfs/dbraw/zinc/09/53/24/581095324.db2.gz	XNKSQYFVFJZMOA-HUUCEWRRSA-N	0	0	410.515	1.455	1	30		HDEFRN
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H]12	ZINC000103546289	291188865	/nfs/dbraw/zinc/18/88/65/291188865.db2.gz	KJVWRZGLXRPUHV-FSBSVGJXSA-N	0	0	420.458	1.527	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@@H](CC3=O)OCC(C)(C)[C@H]1CO	ZINC000085531857	291189557	/nfs/dbraw/zinc/18/95/57/291189557.db2.gz	BWNXMEUIPMXUNC-VUKTVLQSSA-N	0	0	406.475	1.055	1	30	biogenic,in-vitro	HDEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O	ZINC000033833024	291194858	/nfs/dbraw/zinc/19/48/58/291194858.db2.gz	OFOPXAFBCZQTFU-UVNXTJPKSA-N	0	0	408.491	1.456	1	30	biogenic,in-vitro	HDEFRN
Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(Cc3ccccc3)c2c(=O)[nH]c1=O	ZINC000033909276	527121948	/nfs/dbraw/zinc/12/19/48/527121948.db2.gz	VURDZGGETLOCKM-NHDPSOOVSA-N	0	0	419.401	1.826	1	30		HDEFRN
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)C[C@H]2C(=O)NO)cc1	ZINC000013818585	581097617	/nfs/dbraw/zinc/09/76/17/581097617.db2.gz	OOCSYABQMHKMLM-SFHVURJKSA-N	0	0	419.459	1.127	1	30		HDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C/C=C(\CO)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000156891298	291188742	/nfs/dbraw/zinc/18/87/42/291188742.db2.gz	SKJJPOYYPMEUNU-ZUVSQNSOSA-N	0	0	420.458	1.525	1	30	biogenic	HDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12	ZINC000095912400	291188845	/nfs/dbraw/zinc/18/88/45/291188845.db2.gz	COXOHTLJKLXHPR-SHTDPRGMSA-N	0	0	408.447	1.046	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2OC3=O	ZINC000095914928	291189358	/nfs/dbraw/zinc/18/93/58/291189358.db2.gz	VYOSWDPVXMLMAE-NWNJIRAHSA-N	0	0	404.459	1.768	1	30	biogenic,in-vitro	HDEFRN
COC(=O)C=c1sc(=C(C#N)C(=O)NCc2ccco2)n(-c2ccccc2)c1=O	ZINC000013115814	522744060	/nfs/dbraw/zinc/74/40/60/522744060.db2.gz	SGKQXRXCSRWKCS-DVYNXQHUSA-N	0	0	409.423	1.276	1	30		HDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000004098085	291188744	/nfs/dbraw/zinc/18/87/44/291188744.db2.gz	ZFUOPNBNUOUKMM-NDSOHZTDSA-N	0	0	420.458	1.524	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](OC(C)=O)[C@@]2(C)CO[C@H](O)[C@H]21)COC3=O	ZINC000095919105	291189396	/nfs/dbraw/zinc/18/93/96/291189396.db2.gz	VUARSBBYBPNEMO-KPNNWHNKSA-N	0	0	404.459	1.768	1	30	biogenic,in-vitro	HDEFRN
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@@H]32	ZINC000013585394	291192827	/nfs/dbraw/zinc/19/28/27/291192827.db2.gz	UNFGCPCUYMXWDG-WOCDXILNSA-N	0	0	420.458	1.803	1	30	biogenic,in-vivo	HDEFRN
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C#N)cn3)CC1)C(=O)C2	ZINC000033390070	535037287	/nfs/dbraw/zinc/03/72/87/535037287.db2.gz	KGOUMVFYXYCYPF-OXQOHEQNSA-N	0	0	402.520	1.800	1	30		HDEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)([C@H](O)CC=C(CO)CO)[C@@H](C)O3	ZINC000006031779	560204561	/nfs/dbraw/zinc/20/45/61/560204561.db2.gz	BELRYDYMOWPKNR-WYBPPOBZSA-N	0	0	418.442	1.392	1	30	in-vitro	HDEFRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000006037434	560204801	/nfs/dbraw/zinc/20/48/01/560204801.db2.gz	OLFNVRXCVQOTPN-ZBTOSGMISA-N	0	0	408.447	1.644	1	30	in-vitro	HDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12	ZINC000013323950	291188740	/nfs/dbraw/zinc/18/87/40/291188740.db2.gz	XZKPJTYEMBUMKN-CTFXLQMFSA-N	0	0	420.458	1.525	1	30	biogenic	HDEFRN
C=C1[C@@H](O)[C@@]23C[C@H]1C[C@@H]1OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)[C@@]2(O)OC[C@]54[C@H]13	ZINC000095919401	291189888	/nfs/dbraw/zinc/18/98/88/291189888.db2.gz	SWSXUNGOPTYIGL-AYEPMMFHSA-N	0	0	406.519	1.966	1	30	biogenic,in-vitro	HDEFRN
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)CC1	ZINC000004239057	132273546	/nfs/dbraw/zinc/27/35/46/132273546.db2.gz	NVQXCCJACMJGKX-UHFFFAOYSA-N	0	0	400.446	1.391	1	30		HDEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)([C@H](O)CC=C(CO)CO)[C@@H](C)O3	ZINC000006031902	560204577	/nfs/dbraw/zinc/20/45/77/560204577.db2.gz	BELRYDYMOWPKNR-LKJSKEAUSA-N	0	0	418.442	1.392	1	30	in-vitro	HDEFRN
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C/C(C)=C\CC(=O)[C@](C)(O)[C@@H]1OC(C)=O	ZINC000033988195	291188386	/nfs/dbraw/zinc/18/83/86/291188386.db2.gz	FCYRUIVZYHKCPI-DKBBEFOWSA-N	0	0	406.431	1.564	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	ZINC000103554511	291188738	/nfs/dbraw/zinc/18/87/38/291188738.db2.gz	RTTZVQOUFITRBN-BEQCSDHQSA-N	0	0	420.458	1.524	1	30	biogenic,in-vitro	HDEFRN
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000036381073	569358071	/nfs/dbraw/zinc/35/80/71/569358071.db2.gz	KEHJMTZZVXLHOZ-JNMTVZCOSA-N	0	0	408.454	1.543	1	30		HDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	ZINC000015053495	291189367	/nfs/dbraw/zinc/18/93/67/291189367.db2.gz	BUJZGALXYNSLEB-YCYJFFQMSA-N	0	0	404.459	1.610	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095911189	291189389	/nfs/dbraw/zinc/18/93/89/291189389.db2.gz	KGGUXXFMDZSCBM-RETKFCCLSA-N	0	0	406.475	1.091	1	30	biogenic,in-vitro	HDEFRN
CC(C)(C)N1c2nc(N)c3c(N)nc(N4CCCC[C@@H]4CO)c(C#N)c3c2CC1=O	ZINC000033487582	132790396	/nfs/dbraw/zinc/79/03/96/132790396.db2.gz	BUDWWCFXAAVIMG-LLVKDONJSA-N	0	0	409.494	1.705	3	30		HDEFRN
CC[C@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(COC(C)=O)=C\[C@H]3OC(=O)[C@@]1(C)[C@@H]32	ZINC000136110127	560044721	/nfs/dbraw/zinc/04/47/21/560044721.db2.gz	UNFGCPCUYMXWDG-RSRHCMCLSA-N	0	0	420.458	1.803	1	30	biogenic	HDEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@@](C)([C@H](O)CC=C(CO)CO)[C@H](C)O3	ZINC000006067119	560204835	/nfs/dbraw/zinc/20/48/35/560204835.db2.gz	BELRYDYMOWPKNR-KGHVGMSESA-N	0	0	418.442	1.392	1	30	in-vitro	HDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(COC3=O)[C@H](CO)[C@@](C)(CO)CC[C@@H]1OC(C)=O	ZINC000014817338	291189344	/nfs/dbraw/zinc/18/93/44/291189344.db2.gz	DLMCBELEVORZHL-IUUKJPRSSA-N	0	0	406.475	1.404	1	30	biogenic,in-vitro	HDEFRN
C=C[C@]1(C)[C@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)C[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000095911948	291190131	/nfs/dbraw/zinc/19/01/31/291190131.db2.gz	KYUNHTGKGDKBKQ-MPINGQCISA-N	0	0	420.458	1.237	1	30	biogenic,in-vitro	HDEFRN
CC(=O)O[C@H]1CCC(C)(C)[C@@H](C=O)[C@@]12COC(=O)[C@@]13C[C@@H](C[C@H](O)[C@H]12)[C@@H](C)C3=O	ZINC000095914755	291191169	/nfs/dbraw/zinc/19/11/69/291191169.db2.gz	FOZIRCRTSCHOHT-TUXYLBHMSA-N	0	0	406.475	1.689	1	30	biogenic,in-vitro	HDEFRN
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000085531527	291194855	/nfs/dbraw/zinc/19/48/55/291194855.db2.gz	MPKJVOULXZBGDT-JAIDWCDSSA-N	0	0	406.475	1.822	1	30	biogenic,in-vitro	HDEFRN
COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C[C@H]2C(=O)NO)cc1	ZINC000253639500	581097688	/nfs/dbraw/zinc/09/76/88/581097688.db2.gz	GOLRDGXHDIYHCN-SFHVURJKSA-N	0	0	405.476	1.076	1	30		HDEFRN
C=C(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@]1(C)O	ZINC000103549100	291187962	/nfs/dbraw/zinc/18/79/62/291187962.db2.gz	VPQNLDWXNPGQQT-NABHEWRGSA-N	0	0	406.431	1.420	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@]1(C)[C@H](C)[C@H]3O[C@@]3(C)[C@]21O	ZINC000070454043	291189098	/nfs/dbraw/zinc/18/90/98/291189098.db2.gz	RPAINGVMMMARLP-KSESBLNDSA-N	0	0	404.459	1.680	1	30	biogenic,in-vitro	HDEFRN
C=C1[C@H]2C[C@@]3(C(=O)OC[C@@]4([C@H](C=O)C(C)(C)CC[C@@H]4O)[C@@H]3[C@@H](O)C2)[C@H]1OC(C)=O	ZINC000095913366	291189911	/nfs/dbraw/zinc/18/99/11/291189911.db2.gz	JWXPOWPHISXIMI-AAHLJTSFSA-N	0	0	406.475	1.401	1	30	biogenic,in-vitro	HDEFRN
CO[C@H]1C[C@]2(CC[C@@]3(O2)[C@]2(CO2)C[C@@H](OC(C)=O)[C@H]2[C@@H]4CCC[C@@]23COC4=O)CO1	ZINC000095913553	291195877	/nfs/dbraw/zinc/19/58/77/291195877.db2.gz	GCODRCOAJBAVSS-HPEUSGCSSA-N	0	0	422.474	1.731	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000015196060	571734718	/nfs/dbraw/zinc/73/47/18/571734718.db2.gz	MEJPFLKDAHVOFR-XBECEVOESA-N	0	0	408.447	1.167	1	30	endogenous,in-man	HDEFRN
CON[C@@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1	ZINC000013803462	581098414	/nfs/dbraw/zinc/09/84/14/581098414.db2.gz	JBWUJRFOXXRXHG-CXAGYDPISA-N	0	0	407.448	1.267	1	30		HDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)C/C=C\COC(C)=O)[C@@H]12)O3	ZINC000095912829	291188365	/nfs/dbraw/zinc/18/83/65/291188365.db2.gz	IYDOUDKESZDAFQ-HDWITJJZSA-N	0	0	418.442	1.889	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12	ZINC000013323957	291188743	/nfs/dbraw/zinc/18/87/43/291188743.db2.gz	OWLQZICLPSGTPU-CTFXLQMFSA-N	0	0	420.458	1.525	1	30	biogenic	HDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O	ZINC000095911196	291189385	/nfs/dbraw/zinc/18/93/85/291189385.db2.gz	MWJMINDXYBAFMN-SUOWKSPQSA-N	0	0	404.459	1.766	1	30	biogenic,in-vitro	HDEFRN
C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2OCCCCC)cc1	ZINC000085592258	291190122	/nfs/dbraw/zinc/19/01/22/291190122.db2.gz	NKYGBRVAICAKJL-XNZMWDKWSA-N	0	0	424.534	1.949	1	30	biogenic,in-vitro	HDEFRN
C[NH2+][C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC/C1=N\OC	ZINC000028708592	536378156	/nfs/dbraw/zinc/37/81/56/536378156.db2.gz	YNNXAZSZSBFMGS-QKIXXSFTSA-N	0	0	403.414	1.369	1	30		HDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000033831143	291188745	/nfs/dbraw/zinc/18/87/45/291188745.db2.gz	ZFUOPNBNUOUKMM-XJKPZWMGSA-N	0	0	420.458	1.524	1	30	biogenic,in-vitro	HDEFRN
C=C1[C@@H](OC(C)=O)[C@@]23C[C@H]1C[C@@H]1OC(=O)[C@@H]4C(C)(C)CC[C@H](OC2=O)[C@@]4(C=O)[C@H]13	ZINC000095911659	291189898	/nfs/dbraw/zinc/18/98/98/291189898.db2.gz	DABPOQZSGVNAAS-DBEUBNQNSA-N	0	0	402.443	1.973	1	30	biogenic,in-vitro	HDEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@@H]3OCO[C@H]3[C@@]4(C)O)[C@@]2(C)C1=O	ZINC000070454197	291194857	/nfs/dbraw/zinc/19/48/57/291194857.db2.gz	DUAQCTANPNATFA-UVNXTJPKSA-N	0	0	406.475	1.822	1	30	biogenic,in-vitro	HDEFRN
CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1	ZINC000004238463	132273342	/nfs/dbraw/zinc/27/33/42/132273342.db2.gz	ZLLPURSCEJKCNE-UHFFFAOYSA-N	0	0	403.490	1.637	1	30		HDEFRN
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H](CCO)CCCC)cc1	ZINC000085592259	291190126	/nfs/dbraw/zinc/19/01/26/291190126.db2.gz	TYYDCWXIABCATP-MRARYGSRSA-N	0	0	410.507	1.559	1	30	biogenic,in-vitro	HDEFRN
Cc1cc2c(cc1C)[n+]([O-])c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)c(C#N)[n+]2[O-]	ZINC000003933042	132269282	/nfs/dbraw/zinc/26/92/82/132269282.db2.gz	CYZVABSONGPERE-UHFFFAOYSA-N	0	0	420.429	1.830	1	30		HDEFRN
Cc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1	ZINC000028376818	581092894	/nfs/dbraw/zinc/09/28/94/581092894.db2.gz	OUPAYUKAUNZSER-IEBWSBKVSA-N	0	0	407.444	1.586	1	30		HDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000004098086	291188364	/nfs/dbraw/zinc/18/83/64/291188364.db2.gz	QGXSKKOWDFZPIV-CXDYXSGLSA-N	0	0	420.458	1.762	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000015196056	571734773	/nfs/dbraw/zinc/73/47/73/571734773.db2.gz	MEJPFLKDAHVOFR-JLUJISRYSA-N	0	0	408.447	1.167	1	30	endogenous,in-man	HDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000015196058	571734780	/nfs/dbraw/zinc/73/47/80/571734780.db2.gz	MEJPFLKDAHVOFR-IHTSLVNYSA-N	0	0	408.447	1.167	1	30	endogenous,in-man	HDEFRN
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000253851705	568755588	/nfs/dbraw/zinc/75/55/88/568755588.db2.gz	KEHJMTZZVXLHOZ-BQEBRMGKSA-N	0	0	408.454	1.543	1	30		HDEFRN
N#Cc1cnc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)ncn2)s1	ZINC000028569958	581096688	/nfs/dbraw/zinc/09/66/88/581096688.db2.gz	YOARXMDDBVYHOA-UHFFFAOYSA-N	0	0	400.512	1.003	1	30		HDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@H](C)CC	ZINC000165953393	290674168	/nfs/dbraw/zinc/67/41/68/290674168.db2.gz	BXKGAYOASXGOFL-FVQUFJCWSA-N	0	0	410.463	1.376	1	30	biogenic	HDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@@H]1C[C@@H]1OC(C)(C)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)[C@@]2(O)OC[C@]54[C@H]13	ZINC000095911188	291189554	/nfs/dbraw/zinc/18/95/54/291189554.db2.gz	ZMQMQOGLLZCWSG-LBZBAOPTSA-N	0	0	420.502	1.145	1	30	biogenic,in-vitro	HDEFRN
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095915124	291189878	/nfs/dbraw/zinc/18/98/78/291189878.db2.gz	JUJKSMRAYVDOKO-JFRMTHNBSA-N	0	0	406.475	1.558	1	30	biogenic,in-vitro	HDEFRN
CC[C@H]1[C@H]2[C@@H](CCCN3C([C@@H]4C[C@H](C)C(=O)O4)=CC(=O)[C@@]23O)O[C@]12C=C(C)C(=O)O2	ZINC000040414428	291192864	/nfs/dbraw/zinc/19/28/64/291192864.db2.gz	IBSIXTBWRINYOT-AHIFVVERSA-N	0	0	417.458	1.430	1	30	biogenic,in-vitro	HDEFRN
COCCn1c2nc(N3CCN(C)CC3)ncc2nc(-c2cccc(C#N)c2)c1=O	ZINC000004239041	132273595	/nfs/dbraw/zinc/27/35/95/132273595.db2.gz	PNMCTSHRSNGWTR-UHFFFAOYSA-N	0	0	405.462	1.123	1	30		HDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@@]3(OC)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000015196054	571734748	/nfs/dbraw/zinc/73/47/48/571734748.db2.gz	MEJPFLKDAHVOFR-ROIJRDMDSA-N	0	0	408.447	1.167	1	30	endogenous,in-man	HDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@]2(C)CO[C@H](OC(C)=O)[C@H]21)COC3=O	ZINC000039596459	291189330	/nfs/dbraw/zinc/18/93/30/291189330.db2.gz	LDVAMGJVECPOLP-URISUBOOSA-N	0	0	404.459	1.768	1	30	biogenic,in-vitro	HDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000005518754	291190124	/nfs/dbraw/zinc/19/01/24/291190124.db2.gz	OHCQJHSOBUTRHG-WWVGWVLGSA-N	0	0	410.507	1.520	1	30	biogenic,in-vitro	HDEFRN
N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)c1	ZINC000004238879	132273517	/nfs/dbraw/zinc/27/35/17/132273517.db2.gz	BRFPWYRMSMCVJF-QGZVFWFLSA-N	0	0	418.457	1.741	1	30		HDEFRN
C=C1C(=O)O[C@H]2C[C@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000100782868	571838533	/nfs/dbraw/zinc/83/85/33/571838533.db2.gz	LOQBOYSPYWSYGO-PVELCHHZSA-N	0	0	424.490	1.744	1	30	endogenous,in-man	HDEFRN
C=C1C(=O)O[C@H]2C[C@@H](CO)C(=O)C[C@@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000100782869	571838580	/nfs/dbraw/zinc/83/85/80/571838580.db2.gz	LOQBOYSPYWSYGO-JWUYGESKSA-N	0	0	424.490	1.744	1	30	endogenous,in-man	HDEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@@H]4[C@@]3(C)[C@H]([C@H](O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O	ZINC000070454200	291194973	/nfs/dbraw/zinc/19/49/73/291194973.db2.gz	POGHHDUAPIJTLG-DQNJLCSRSA-N	0	0	410.507	1.248	1	30	biogenic,in-vitro	HDEFRN
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)CC1	ZINC000004238991	536426414	/nfs/dbraw/zinc/42/64/14/536426414.db2.gz	SISBLAFYRINPLK-UHFFFAOYSA-N	0	0	411.416	1.797	1	30		HDEFRN
C=C1C(=O)O[C@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000006654979	571691957	/nfs/dbraw/zinc/69/19/57/571691957.db2.gz	UMVSOHBRAQTGQI-BRKWEVRTSA-N	0	0	410.422	1.782	1	30	endogenous,in-man	HDEFRN
C=C1C(=O)O[C@H]2C[C@H](CO)C(=O)C[C@@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000100782867	571838634	/nfs/dbraw/zinc/83/86/34/571838634.db2.gz	LOQBOYSPYWSYGO-WCVJWKBOSA-N	0	0	424.490	1.744	1	30	endogenous,in-man	HDEFRN
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]3[C@@H](OC(C)=O)C[C@@H]14	ZINC000095919432	291189097	/nfs/dbraw/zinc/18/90/97/291189097.db2.gz	AFBNZCDGSSSCST-VRWAOSQSSA-N	0	0	404.459	1.310	1	30	biogenic,in-vitro	HDEFRN
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@]3(C)C[C@](O)(c4ccoc4)O[C@@]31CCC(=O)[C@]21CO1	ZINC000014773510	291190940	/nfs/dbraw/zinc/19/09/40/291190940.db2.gz	XCJRUBKUKRCPBT-FINMLKEYSA-N	0	0	420.458	1.672	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	ZINC000140245077	560045174	/nfs/dbraw/zinc/04/51/74/560045174.db2.gz	NZVIXXXLIPEQIO-FMBNAZNWSA-N	0	0	418.442	1.579	1	30	biogenic	HDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	ZINC000140244924	290674819	/nfs/dbraw/zinc/67/48/19/290674819.db2.gz	VBXKWULNKXQYJM-VCQGIHFUSA-N	0	0	420.458	1.659	1	30	biogenic	HDEFRN
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]3[C@@H](OC(C)=O)C[C@@H]14	ZINC000103572024	291189352	/nfs/dbraw/zinc/18/93/52/291189352.db2.gz	AFBNZCDGSSSCST-HNWANNROSA-N	0	0	404.459	1.310	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	ZINC000039432628	291189379	/nfs/dbraw/zinc/18/93/79/291189379.db2.gz	YEWUHIZLARNQKT-RGIWDCGLSA-N	0	0	404.459	1.610	1	30	biogenic,in-vitro	HDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095909717	291189884	/nfs/dbraw/zinc/18/98/84/291189884.db2.gz	USFFJRSZHZFELR-CAHSFIEJSA-N	0	0	406.475	1.558	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	ZINC000165953513	560044256	/nfs/dbraw/zinc/04/42/56/560044256.db2.gz	BXKGAYOASXGOFL-CWSCMPIPSA-N	0	0	410.463	1.376	1	30	biogenic	HDEFRN
CON[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1	ZINC000013803464	581098472	/nfs/dbraw/zinc/09/84/72/581098472.db2.gz	JBWUJRFOXXRXHG-SUMWQHHRSA-N	0	0	407.448	1.267	1	30		HDEFRN
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000095919040	291188861	/nfs/dbraw/zinc/18/88/61/291188861.db2.gz	YKMGQINTLWXISC-YASIBEGASA-N	0	0	420.458	1.356	1	30	biogenic,in-vitro	HDEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)([C@H](O)CC=C(CO)CO)[C@H](C)O3	ZINC000006066989	560204877	/nfs/dbraw/zinc/20/48/77/560204877.db2.gz	BELRYDYMOWPKNR-LFENUTQHSA-N	0	0	418.442	1.392	1	30	in-vitro	HDEFRN
Cc1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	ZINC000029127202	581091616	/nfs/dbraw/zinc/09/16/16/581091616.db2.gz	YXKKEOGFLPKGED-ZWKOTPCHSA-N	0	0	408.458	1.874	1	30		HDEFRN
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1	ZINC000013818583	581097718	/nfs/dbraw/zinc/09/77/18/581097718.db2.gz	OOCSYABQMHKMLM-GOSISDBHSA-N	0	0	419.459	1.127	1	30		HDEFRN
C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(O)C1=O	ZINC000038231772	291190121	/nfs/dbraw/zinc/19/01/21/291190121.db2.gz	BPJCFHARVKYGQI-XFRCGTSASA-N	0	0	404.459	1.511	1	30	biogenic,in-vitro	HDEFRN
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)([C@H](O)Cc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1	ZINC000095912061	291190589	/nfs/dbraw/zinc/19/05/89/291190589.db2.gz	DTZLZYIULJKFLH-MZSLHXGGSA-N	0	0	406.475	1.888	1	30	biogenic,in-vitro	HDEFRN
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CC3)n2)cc1	ZINC000034802952	581098329	/nfs/dbraw/zinc/09/83/29/581098329.db2.gz	KUPWEENZVLBVNM-UHFFFAOYSA-N	0	0	400.460	1.658	1	30		HDEFRN
C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)Cc1ccc(O)cc1)CC(C)=C1C(=O)C=C(CO)[C@@H]12	ZINC000100779254	571830578	/nfs/dbraw/zinc/83/05/78/571830578.db2.gz	UMVSOHBRAQTGQI-HLRQEUIKSA-N	0	0	410.422	1.782	1	30	endogenous,in-man	HDEFRN
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000253851710	568755609	/nfs/dbraw/zinc/75/56/09/568755609.db2.gz	KEHJMTZZVXLHOZ-PWQJVZBHSA-N	0	0	408.454	1.543	1	30		HDEFRN
CC(=O)OC[C@@]12C(=O)[C@H](O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1	ZINC000034576118	291190599	/nfs/dbraw/zinc/19/05/99/291190599.db2.gz	RDODYPGIYNDBAE-MJVBHVPDSA-N	0	0	406.475	1.888	1	30	biogenic,in-vitro	HDEFRN
CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@H](C)[C@](C)(CCc3ccoc3)[C@@]1(O)CC[C@H](O)[C@]21CO1	ZINC000095919017	291190600	/nfs/dbraw/zinc/19/06/00/291190600.db2.gz	WXSHKWVQZSHQBD-PSAZLAEBSA-N	0	0	422.474	1.003	1	30	biogenic,in-vitro	HDEFRN
CC(=O)OC[C@@]12[C@@H](O)C[C@]3(C)O[C@@]4(c5ccoc5)C[C@]3(C)[C@]1(CCC(=O)[C@]21CO1)O4	ZINC000095919018	291190951	/nfs/dbraw/zinc/19/09/51/291190951.db2.gz	YJFASSMQGOHSIM-GDLCRWSOSA-N	0	0	418.442	1.833	1	30	biogenic,in-vitro	HDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12)O3	ZINC000004098136	560195308	/nfs/dbraw/zinc/19/53/08/560195308.db2.gz	PVBVYSOUXOHMEA-ACUBEUJWSA-N	0	0	418.442	1.889	1	30	in-vitro	HDEFRN
COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(=O)NO)cc1	ZINC000013804586	581097649	/nfs/dbraw/zinc/09/76/49/581097649.db2.gz	GOLRDGXHDIYHCN-GOSISDBHSA-N	0	0	405.476	1.076	1	30		HDEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)OC)[C@H]2OC(=O)[C@@H](C)CC	ZINC000165953715	290674204	/nfs/dbraw/zinc/67/42/04/290674204.db2.gz	BXKGAYOASXGOFL-WJMLIAETSA-N	0	0	410.463	1.376	1	30	biogenic	HDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@H](C)CC)[C@@H](OC(C)=O)C1=CO[C@@]3(CO)CC[C@@H]1[C@@H]23	ZINC000140244768	290675318	/nfs/dbraw/zinc/67/53/18/290675318.db2.gz	VBXKWULNKXQYJM-OMABHWJYSA-N	0	0	420.458	1.659	1	30	biogenic	HDEFRN
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1	ZINC000169358816	560763091	/nfs/dbraw/zinc/76/30/91/560763091.db2.gz	KEHJMTZZVXLHOZ-XSXAQUMGSA-N	0	0	408.454	1.543	1	30		HDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)Cc1ccc(O)cc1)CC(C)=C1C(=O)C=C(CO)[C@@H]12	ZINC000000898598	571679280	/nfs/dbraw/zinc/67/92/80/571679280.db2.gz	UMVSOHBRAQTGQI-GFRNBQLOSA-N	0	0	410.422	1.782	1	30	endogenous,in-man	HDEFRN
C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	ZINC000006654974	571690807	/nfs/dbraw/zinc/69/08/07/571690807.db2.gz	UMVSOHBRAQTGQI-CIQXWFTPSA-N	0	0	410.422	1.782	1	30	endogenous,in-man	HDEFRN
C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2S1(=O)=O	ZINC000013518201	581094757	/nfs/dbraw/zinc/09/47/57/581094757.db2.gz	KQVRGIRNMDCIEB-LLVKDONJSA-N	0	0	422.419	1.697	1	30		HDEFRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COCC)=C31)O2	ZINC000005641640	291187949	/nfs/dbraw/zinc/18/79/49/291187949.db2.gz	UBMOPFJLLXVNIM-XHCNCLHFSA-N	0	0	408.447	1.661	1	30		HDEFRN
CC(=O)O[C@@H]1[C@@]2(CO2)[C@@H]2C[C@]13C(=O)[C@@H](O)[C@@H]1C(C)(C)[C@H]4CC(=O)[C@@]1(CO4)[C@@H]3CC2	ZINC000095911375	291190953	/nfs/dbraw/zinc/19/09/53/291190953.db2.gz	LNLQGCZNVNCGKW-YQYISZNNSA-N	0	0	404.459	1.047	1	30	biogenic,in-vitro	HDEFRN
CNC1=[NH+]CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@](O)(C=O)C(C(=O)[O-])=C3C[C@@H]2[C@]42CC=CN1C2	ZINC000103524848	291193413	/nfs/dbraw/zinc/19/34/13/291193413.db2.gz	MXSUZXOMRKGUKZ-FBFALXGDSA-N	0	0	409.486	1.162	1	30	biogenic,in-vitro	HDEFRN
COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCC#N)c2=O)cc1	ZINC000004238298	132273406	/nfs/dbraw/zinc/27/34/06/132273406.db2.gz	USJIODRRONGRON-UHFFFAOYSA-N	0	0	405.462	1.528	1	30		HDEFRN
COc1ccc(S(=O)(=O)N2CCOCCSC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000013801789	581097705	/nfs/dbraw/zinc/09/77/05/581097705.db2.gz	IBRCQOLHLBIVAH-AWEZNQCLSA-N	0	0	404.510	1.102	1	30		HDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000257436048	291188737	/nfs/dbraw/zinc/18/87/37/291188737.db2.gz	HLEQIALHIWJEKM-CGEJCFONSA-N	0	0	408.447	1.167	1	30	biogenic	HDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000169645167	291189101	/nfs/dbraw/zinc/18/91/01/291189101.db2.gz	JXROUJXCPKQFHH-NWNQHXKHSA-N	0	0	406.431	1.374	1	30	biogenic	HDEFRN
NC(N)=NC(=O)c1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2)c(C(F)(F)F)c1	ZINC000033999019	132227817	/nfs/dbraw/zinc/22/78/17/132227817.db2.gz	SRRHGTUDJFMQIV-UHFFFAOYSA-N	0	0	408.384	1.410	1	30	in-man	HDEFRN
C=C1C(=O)O[C@H]2C[C@@H](CO)C(=O)C[C@H](OC)[C@](C)(OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000100782870	571838515	/nfs/dbraw/zinc/83/85/15/571838515.db2.gz	LOQBOYSPYWSYGO-UKBGCHOISA-N	0	0	424.490	1.744	1	30	endogenous,in-man	HDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(COC3=O)[C@H](C=O)C(C)(C)CC[C@@H]1OC(C)=O	ZINC000034345529	291189917	/nfs/dbraw/zinc/18/99/17/291189917.db2.gz	MDSFUBJRODELKH-QDLLGXJDSA-N	0	0	406.475	1.401	1	30	biogenic,in-vitro	HDEFRN
CC(=O)O[C@H]1CC[C@@H]2[C@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@]2([C@H](O)C[C@H]3C)[C@@]12CO2	ZINC000095919020	291191174	/nfs/dbraw/zinc/19/11/74/291191174.db2.gz	YXZZVNUGSZFDMS-UHRCTWHHSA-N	0	0	420.458	1.744	1	30	biogenic,in-vitro	HDEFRN
COc1ccc2c(c1)[n+]([O-])c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2[O-]	ZINC000005582868	132307005	/nfs/dbraw/zinc/30/70/05/132307005.db2.gz	OROONQAAYQLBOY-UHFFFAOYSA-N	0	0	422.401	1.222	1	30		HDEFRN
COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1	ZINC000025968171	581097703	/nfs/dbraw/zinc/09/77/03/581097703.db2.gz	RCXJWFMVFQBLSC-MRXNPFEDSA-N	0	0	411.480	1.082	1	30		HDEFRN