smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(c1cncc([N-]S(=O)(=O)c2ccc(F)cc2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000021931209	195335211	/nfs/dbraw/zinc/33/52/11/195335211.db2.gz	OOBQSIYREGAMHZ-UHFFFAOYSA-N	-1	0	498.536	2.708	10	0		JFAERM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(F)cc3)cc2)ncn1	ZINC000033395831	522757002	/nfs/dbraw/zinc/75/70/02/522757002.db2.gz	FCXQECPBHWAPLO-WCIBSUBMSA-N	-1	0	487.538	2.952	10	0		JFAERM
CN(C[C@@H]1COCCO1)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978856	523081815	/nfs/dbraw/zinc/08/18/15/523081815.db2.gz	DKJIDLJVMDKEFE-OAHLLOKOSA-N	-1	0	450.289	2.646	10	0		JFAERM
O=C([O-])c1nn(CC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)c(=O)c2ccccc21	ZINC000009223783	554994288	/nfs/dbraw/zinc/99/42/88/554994288.db2.gz	NXMYNFPLPVMAHM-UHFFFAOYSA-N	-1	0	486.440	2.714	10	0		JFAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cccc(C)c1)CN(C(=O)c1cc(C)nn1C)CC2	ZINC000012181918	555935461	/nfs/dbraw/zinc/93/54/61/555935461.db2.gz	HMENJKNVDPKZEQ-UHFFFAOYSA-N	-1	0	488.591	2.884	10	0		JFAERM
O=C([O-])[C@H]1O[C@@H](N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000034065181	563111849	/nfs/dbraw/zinc/11/18/49/563111849.db2.gz	LYTMAQKRWKXIFV-ZOFXXKQRSA-N	-1	0	491.711	2.578	10	0		JFAERM
C[C@@]12[C@@H]([C@H](O)CCC(=O)[O-])CC[C@H]1[C@@H]1[C@H](OC=O)C[C@@H]3C[C@H](OC=O)CC[C@]3(C)[C@H]1C[C@@H]2OC=O	ZINC000263617438	570173192	/nfs/dbraw/zinc/17/31/92/570173192.db2.gz	NURKSWFOZBCARN-FUTXIULUSA-N	-1	0	494.581	2.716	10	0		JFAERM
Cc1cnn(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000004217346	194385065	/nfs/dbraw/zinc/38/50/65/194385065.db2.gz	XRCKXULNIUSXFZ-HYSWKAIVSA-N	-1	0	469.350	2.733	10	0	in-man	JFAERM
O=C([O-])c1nn(CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)c2ccccc21	ZINC000012677456	195082943	/nfs/dbraw/zinc/08/29/43/195082943.db2.gz	YOWQUTRMUVEAAO-UHFFFAOYSA-N	-1	0	495.845	2.511	10	0		JFAERM
CCCCNC(=O)CN1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1	ZINC000034871952	520618303	/nfs/dbraw/zinc/61/83/03/520618303.db2.gz	MUIOGIWOVPYBMA-UHFFFAOYSA-N	-1	0	473.961	2.724	10	0		JFAERM
COc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccccc4OC)CC3)n2)c1	ZINC000073710120	525707746	/nfs/dbraw/zinc/70/77/46/525707746.db2.gz	HUOYOVWKWOYEAE-UHFFFAOYSA-N	-1	0	450.495	2.951	10	0		JFAERM
COc1ccccc1N1CCN(C(=O)CSc2nnc3c4ccccc4n(CC(=O)[O-])c3n2)CC1	ZINC000008690305	562953772	/nfs/dbraw/zinc/95/37/72/562953772.db2.gz	NHDSBTZNMZBTRI-UHFFFAOYSA-N	-1	0	492.561	2.514	10	0		JFAERM
C[C@H](CCC(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	ZINC000040881160	563152992	/nfs/dbraw/zinc/15/29/92/563152992.db2.gz	XIMQDJNNBMWDIH-YAQOJFSYSA-N	-1	0	476.610	2.897	10	0		JFAERM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(F)cc(Oc2ccc(F)cc2)n1	ZINC000003173104	194234443	/nfs/dbraw/zinc/23/44/43/194234443.db2.gz	YKUSETFVQUQSOK-UHFFFAOYSA-N	-1	0	464.406	2.844	10	0		JFAERM
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)[C@@H](C(=O)[O-])C1	ZINC000095086945	518810660	/nfs/dbraw/zinc/81/06/60/518810660.db2.gz	UOIPPVKSJWDMBQ-CQSZACIVSA-N	-1	0	453.344	2.829	10	0		JFAERM
C[C@]1(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000077301940	525314790	/nfs/dbraw/zinc/31/47/90/525314790.db2.gz	FCHSKWBEMZXALU-XKJUWYDLSA-N	-1	0	464.599	2.863	10	0	in-vitro	JFAERM
Cc1ccc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCCC1	ZINC000009443942	555216665	/nfs/dbraw/zinc/21/66/65/555216665.db2.gz	BGYLCIHDDLZEQK-UHFFFAOYSA-N	-1	0	498.561	2.607	10	0		JFAERM
CC(C)(C)OC(=O)N1Cc2[n-]n3c(nc(CN4CCN(c5ccc(F)cc5)CC4)cc3=O)c2C1	ZINC000097664132	569745728	/nfs/dbraw/zinc/74/57/28/569745728.db2.gz	BBPSRJWJIFZRNS-UHFFFAOYSA-N	-1	0	468.533	2.735	10	0		JFAERM
COc1cc([C@@H](C2=C([O-])COC2=O)c2cc3c(cc2OC(C)=O)OCO3)cc(OC)c1OC(C)=O	ZINC000039146261	569809201	/nfs/dbraw/zinc/80/92/01/569809201.db2.gz	CYKWUFAYKMIRNS-OAQYLSRUSA-N	-1	0	486.429	2.784	10	0		JFAERM
COc1cc([C@H](C2=C([O-])COC2=O)c2cc3c(cc2OC(C)=O)OCO3)cc(OC)c1OC(C)=O	ZINC000039146262	569809261	/nfs/dbraw/zinc/80/92/61/569809261.db2.gz	CYKWUFAYKMIRNS-NRFANRHFSA-N	-1	0	486.429	2.784	10	0		JFAERM
COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)C(C)C)CC[C@H]1CC(=O)[O-])=NCC2	ZINC000049590439	291486700	/nfs/dbraw/zinc/48/67/00/291486700.db2.gz	XCANFLZCLKLJGF-RDJZCZTQSA-N	-1	0	452.573	2.590	10	0		JFAERM
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)[O-]	ZINC000013541683	560219191	/nfs/dbraw/zinc/21/91/91/560219191.db2.gz	JQTDUZWQZNXSOU-MSGMIQHVSA-N	-1	0	488.533	2.658	10	0	in-vitro	JFAERM
COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)[O-])c1	ZINC000013836450	563001478	/nfs/dbraw/zinc/00/14/78/563001478.db2.gz	HPGFXJSSALETIS-UCWXVSLCSA-N	-1	0	454.610	2.552	10	0		JFAERM
CCN(C)S(=O)(=O)c1ccc(Oc2c(C)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)c(Cl)c1	ZINC000029555840	563106644	/nfs/dbraw/zinc/10/66/44/563106644.db2.gz	WPIZTBAPUUCMTF-UHFFFAOYSA-N	-1	0	485.349	2.969	10	0		JFAERM
CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C/C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000039070667	569809102	/nfs/dbraw/zinc/80/91/02/569809102.db2.gz	MTGFYEHKPMOVNE-SMOSQNLZSA-N	-1	0	476.566	2.953	10	0	in-vitro	JFAERM
COc1ccc(-c2nn(-c3nc(C)c(C)s3)[n+](-c3cc(C(=O)[O-])ccc3C(=O)[O-])n2)cc1	ZINC000252496644	570082140	/nfs/dbraw/zinc/08/21/40/570082140.db2.gz	PNSDBUKHYAGSCR-UHFFFAOYSA-O	-1	0	452.472	2.689	10	0		JFAERM
CCCn1c2nnc(SCc3nc4cc(C(=O)[O-])ccc4c(=O)[nH]3)n2c2ccccc2c1=O	ZINC000003325191	194282709	/nfs/dbraw/zinc/28/27/09/194282709.db2.gz	ZVXWEWXFRHJBHR-UHFFFAOYSA-N	-1	0	462.491	2.681	10	0		JFAERM
CC1CCN(c2c(=O)c(=O)c2NCc2ccc(C(=O)NCC3CCC(C(=O)[O-])CC3)cc2)CC1	ZINC000020414764	521036075	/nfs/dbraw/zinc/03/60/75/521036075.db2.gz	HZFKCQQOFZFYKJ-UHFFFAOYSA-N	-1	0	467.566	2.752	10	0		JFAERM
Cc1ccc(S(=O)(=O)n2ccc3c2ncnc3N(C)C2CCC(CS(=O)(=O)[O-])CC2)cc1	ZINC000079012820	525635894	/nfs/dbraw/zinc/63/58/94/525635894.db2.gz	LTSRJGDQMHSSQX-UHFFFAOYSA-N	-1	0	478.596	2.860	10	0		JFAERM
COc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(OC)c4)CC3)n2)c1	ZINC000073710223	525708178	/nfs/dbraw/zinc/70/81/78/525708178.db2.gz	BTELRKBTUDLJJF-UHFFFAOYSA-N	-1	0	450.495	2.951	10	0		JFAERM
CCOC(=O)C1=C(Cn2nc(C(=O)[O-])c3ccccc3c2=O)NC(=O)N[C@H]1c1ccc(Cl)cc1	ZINC000010485080	555720488	/nfs/dbraw/zinc/72/04/88/555720488.db2.gz	VZYGMAKVOVPNJB-SFHVURJKSA-N	-1	0	482.880	2.619	10	0		JFAERM
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3csnn3)cc2)cc1)C(=O)[O-]	ZINC000028457553	563064207	/nfs/dbraw/zinc/06/42/07/563064207.db2.gz	WOYRNWQVZJJWTK-SFHVURJKSA-N	-1	0	460.537	2.845	10	0		JFAERM
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C(=O)[O-])C1	ZINC000095086954	518810716	/nfs/dbraw/zinc/81/07/16/518810716.db2.gz	UNJRFBURFCJWRL-AWEZNQCLSA-N	-1	0	453.344	2.829	10	0		JFAERM
COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c([O-])c(C(C)=O)c(O)c2c1OC(C)(C)[C@H](O)C2	ZINC000031460012	291485841	/nfs/dbraw/zinc/48/58/41/291485841.db2.gz	XBXKUYYCBXJGEN-OAHLLOKOSA-N	-1	0	460.479	2.896	10	0	biogenic,in-vitro	JFAERM
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)[C@@H](C(=O)[O-])C1	ZINC000095086949	518810359	/nfs/dbraw/zinc/81/03/59/518810359.db2.gz	DDRBASIMQFZVBD-CQSZACIVSA-N	-1	0	453.344	2.829	10	0		JFAERM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)nc(OC)n1	ZINC000033387717	522755747	/nfs/dbraw/zinc/75/57/47/522755747.db2.gz	YFXDGHVHSRHSQL-JYRVWZFOSA-N	-1	0	499.574	2.821	10	0		JFAERM
CN1C(=O)c2cccc3cc(S(=O)(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)[O-])cc(c32)C1=O	ZINC000041124767	523736896	/nfs/dbraw/zinc/73/68/96/523736896.db2.gz	JGXPKKWUXJWICF-HXUWFJFHSA-N	-1	0	477.498	2.521	10	0		JFAERM
COc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@H]3C(=O)NC(C)C)c2)c1	ZINC000021662287	524881817	/nfs/dbraw/zinc/88/18/17/524881817.db2.gz	YIYJYXSHDIWQEC-IBGZPJMESA-N	-1	0	475.567	2.634	10	0		JFAERM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	ZINC000026478123	526305591	/nfs/dbraw/zinc/30/55/91/526305591.db2.gz	RZWFQEWGKYFTBI-APWZRJJASA-N	-1	0	495.395	2.662	10	0		JFAERM
O=C([O-])[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077319720	569706078	/nfs/dbraw/zinc/70/60/78/569706078.db2.gz	DNYVWBJVOYZRCX-RNGZQALNSA-N	-1	0	465.669	2.710	10	0	in-man	JFAERM
CN(C[C@H]1COCCO1)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978857	523148212	/nfs/dbraw/zinc/14/82/12/523148212.db2.gz	DKJIDLJVMDKEFE-HNNXBMFYSA-N	-1	0	450.289	2.646	10	0		JFAERM
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000072399901	569703600	/nfs/dbraw/zinc/70/36/00/569703600.db2.gz	RFDAIACWWDREDC-ACZMRKGOSA-N	-1	0	465.631	2.565	10	0	in-vitro	JFAERM
COc1cc([C@@H](C2=C([O-])COC2=O)c2cc3c(cc2OC(C)=O)OCO3)cc(OC)c1OC	ZINC000034771668	569659063	/nfs/dbraw/zinc/65/90/63/569659063.db2.gz	NBZJAKACZXRLCP-HXUWFJFHSA-N	-1	0	458.419	2.867	10	0		JFAERM
CCCCC(=O)Nc1cnc(N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)c(C(=O)[O-])c1	ZINC000064979030	519915630	/nfs/dbraw/zinc/91/56/30/519915630.db2.gz	QYTLVZGCCMZEGR-UHFFFAOYSA-N	-1	0	453.543	2.978	10	0		JFAERM
COc1ccc(/C=C\C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1	ZINC000033449052	523433311	/nfs/dbraw/zinc/43/33/11/523433311.db2.gz	SOONJJYRAIKGMW-MLPAPPSSSA-N	-1	0	470.507	2.955	10	0		JFAERM
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1	ZINC000033387718	525076619	/nfs/dbraw/zinc/07/66/19/525076619.db2.gz	NUMZNWMRXNYYDD-GHXNOFRVSA-N	-1	0	469.548	2.812	10	0		JFAERM
CC(C)OC(=O)Nc1ncnc2c1ncn2C[C@@H](C)OC[P@@](=O)([O-])OCOC(=O)OC(C)C	ZINC000065747878	569676591	/nfs/dbraw/zinc/67/65/91/569676591.db2.gz	CEFDJALYGKEXAQ-CYBMUJFWSA-N	-1	0	489.422	2.867	10	0	in-vitro	JFAERM
COc1ccc(OC)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@@H]3C(=O)NC(C)C)c2)c1	ZINC000021662285	524880772	/nfs/dbraw/zinc/88/07/72/524880772.db2.gz	YIYJYXSHDIWQEC-LJQANCHMSA-N	-1	0	475.567	2.634	10	0		JFAERM
O=C([O-])COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)N2CCCC2)C1=O	ZINC000033286888	527617017	/nfs/dbraw/zinc/61/70/17/527617017.db2.gz	FBHVHCWHAVLWJT-ZSOIEALJSA-N	-1	0	469.313	2.571	10	0		JFAERM
CCOC(=O)C1=C(Cn2nc(C(=O)[O-])c3ccccc3c2=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1	ZINC000010485078	555720553	/nfs/dbraw/zinc/72/05/53/555720553.db2.gz	VZYGMAKVOVPNJB-GOSISDBHSA-N	-1	0	482.880	2.619	10	0		JFAERM
CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C/C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000065748224	560050675	/nfs/dbraw/zinc/05/06/75/560050675.db2.gz	MTGFYEHKPMOVNE-YHSHGIMNSA-N	-1	0	476.566	2.953	10	0	biogenic,in-vitro	JFAERM
CON(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2csc(-c3ccc(F)cc3)n2)cc1	ZINC000058218804	195374028	/nfs/dbraw/zinc/37/40/28/195374028.db2.gz	UKPYVIMRZWDHET-UHFFFAOYSA-N	-1	0	457.530	2.932	10	0		JFAERM
COc1cc([C@H](C2=C([O-])COC2=O)c2cc3c(cc2OC(C)=O)OCO3)cc(OC)c1OC	ZINC000034771669	569659044	/nfs/dbraw/zinc/65/90/44/569659044.db2.gz	NBZJAKACZXRLCP-FQEVSTJZSA-N	-1	0	458.419	2.867	10	0		JFAERM
Cc1ccc(S(=O)(=O)[N-]NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1	ZINC000048552363	569846599	/nfs/dbraw/zinc/84/65/99/569846599.db2.gz	AMJJBQHBKQNWJS-QJOMJCCJSA-N	-1	0	478.574	2.842	10	0		JFAERM
COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000003249257	194251488	/nfs/dbraw/zinc/25/14/88/194251488.db2.gz	WPTSPKXKQVOIPW-UHFFFAOYSA-N	-1	0	472.457	2.994	10	0		JFAERM
COc1ccc(CCNC(=O)CCc2nnc(-c3cc(OC)c(OC)c(OC)c3)[n-]c2=O)cc1OC	ZINC000040426194	569828011	/nfs/dbraw/zinc/82/80/11/569828011.db2.gz	IHRGNWDDUWIDQG-UHFFFAOYSA-N	-1	0	498.536	2.579	10	0		JFAERM
CCCCCOC(=O)[N-]c1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]2O)cc1F	ZINC000103542322	569836133	/nfs/dbraw/zinc/83/61/33/569836133.db2.gz	WOOJFMXOPVWKQZ-VVHMCBODSA-N	-1	0	463.462	2.625	10	0	in-vitro	JFAERM
O=C1N/C(=N/[N-]c2nc(-c3ccc(O)c(O)c3)cs2)SC1=Cc1ccc2c(c1)OCO2	ZINC000048552947	569846644	/nfs/dbraw/zinc/84/66/44/569846644.db2.gz	FGKUOWWJIPWCFO-UBKPWBPPSA-N	-1	0	454.489	3.537	10	0		JFAERM
CCCn1c2nnc(SCC(=O)NCc3ccc(C(=O)[O-])cc3)n2c2ccccc2c1=O	ZINC000003325196	194282701	/nfs/dbraw/zinc/28/27/01/194282701.db2.gz	XSQWRVDFVPSRJG-UHFFFAOYSA-N	-1	0	451.508	2.561	10	0		JFAERM
COc1ccc(OC)c(-n2c(=O)c3ccccc3nc2SCC(=O)N2CCC(C(=O)[O-])CC2)c1	ZINC000009884876	195014001	/nfs/dbraw/zinc/01/40/01/195014001.db2.gz	SDSCNPXTBCCTCL-UHFFFAOYSA-N	-1	0	483.546	2.818	10	0		JFAERM
CCN(CC)C(=O)CN1CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1	ZINC000021716436	520485001	/nfs/dbraw/zinc/48/50/01/520485001.db2.gz	UBNRJENCHCCYJB-UHFFFAOYSA-N	-1	0	473.961	2.676	10	0		JFAERM
COc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccccc4OC)CC3)n2)cc1	ZINC000073710124	523114419	/nfs/dbraw/zinc/11/44/19/523114419.db2.gz	SMPPSCJEOJZJIF-UHFFFAOYSA-N	-1	0	450.495	2.951	10	0		JFAERM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	ZINC000026477970	526305613	/nfs/dbraw/zinc/30/56/13/526305613.db2.gz	HQCJVUQWBOMORL-IBGZPJMESA-N	-1	0	495.395	2.662	10	0		JFAERM
CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C/C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000065748226	560050687	/nfs/dbraw/zinc/05/06/87/560050687.db2.gz	MTGFYEHKPMOVNE-HCILWEIPSA-N	-1	0	476.566	2.953	10	0	biogenic,in-vitro	JFAERM
COc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(OC)c4)CC3)n2)cc1	ZINC000073710229	523113238	/nfs/dbraw/zinc/11/32/38/523113238.db2.gz	WHTKTOAYNAXYOL-UHFFFAOYSA-N	-1	0	450.495	2.951	10	0		JFAERM
CN1C(=O)c2cccc3cc(S(=O)(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)[O-])cc(c32)C1=O	ZINC000041124765	523735657	/nfs/dbraw/zinc/73/56/57/523735657.db2.gz	JGXPKKWUXJWICF-FQEVSTJZSA-N	-1	0	477.498	2.521	10	0		JFAERM