smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ncc2ncn([C@@H]3O[C@@H]4CO[P@](=O)([O-])O[C@H]4[C@H]3O)c2n1	ZINC000038580933	202404383	/nfs/dbraw/zinc/40/43/83/202404383.db2.gz	ZZUVWWINFTZMGV-JXOAFFINSA-N	-1	0	329.209	-0.817	40	0	in-vitro	EBABRM
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)C(=O)[O-]	ZINC000226859839	205157350	/nfs/dbraw/zinc/15/73/50/205157350.db2.gz	JZIWGLXNPFKKHH-SNVBAGLBSA-N	-1	0	326.330	-0.042	40	0		EBABRM
CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)NCC(=O)[O-])O[C@H]1OC(C)(C)O[C@@H]21	ZINC000245231559	379792480	/nfs/dbraw/zinc/79/24/80/379792480.db2.gz	GGSFFXKXAVNAID-RWHSBRQSSA-N	-1	0	331.321	-0.416	40	0		EBABRM
COCCN1CN(S(=O)(=O)c2cccc(CC(=O)[O-])c2)CC1=O	ZINC000567053095	380805131	/nfs/dbraw/zinc/80/51/31/380805131.db2.gz	RAKHWLOVHQDSLG-UHFFFAOYSA-N	-1	0	342.373	-0.250	40	0		EBABRM
COc1ncccc1CN1CC[C@@]2(C1)Cn1c(=O)c([O-])nnc1CO2	ZINC000306124832	419408313	/nfs/dbraw/zinc/40/83/13/419408313.db2.gz	CAOXMXMLWGXHHK-MRXNPFEDSA-N	-1	0	345.359	-0.490	40	0		EBABRM
CC1(C)O[C@H]2[C@H](O1)O[C@H](C(=O)NCC(=O)[O-])[C@@H]1OC(C)(C)O[C@H]21	ZINC000245231558	281420613	/nfs/dbraw/zinc/42/06/13/281420613.db2.gz	GGSFFXKXAVNAID-LNGZZDABSA-N	-1	0	331.321	-0.416	40	0		EBABRM
Cc1cn([C@@H]2CN(C(=O)CCC(=O)[O-])CC[C@@]2(C)O)c(=O)[nH]c1=O	ZINC000257301328	302320690	/nfs/dbraw/zinc/32/06/90/302320690.db2.gz	RXZBWNGUTUDXCB-MEBBXXQBSA-N	-1	0	339.348	-0.353	40	0		EBABRM
COc1ccccc1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000005055883	375901983	/nfs/dbraw/zinc/90/19/83/375901983.db2.gz	RGWAZUBYKYANNG-UHFFFAOYSA-N	-1	0	325.346	-0.107	40	0		EBABRM
C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013541084	375973867	/nfs/dbraw/zinc/97/38/67/375973867.db2.gz	CGQQXKITRPZKCI-AAEUAGOBSA-N	-1	0	347.371	-0.003	40	0		EBABRM
CC1(C)O[C@H]2[C@H](O1)O[C@@H](C(=O)NCCC(=O)[O-])[C@@H]1OC(C)(C)O[C@H]21	ZINC000005043670	377192453	/nfs/dbraw/zinc/19/24/53/377192453.db2.gz	SOJLRQMEBKAZHB-TUTUZKQUSA-N	-1	0	345.348	-0.026	40	0		EBABRM
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O)C(=O)[O-]	ZINC000226859844	379665603	/nfs/dbraw/zinc/66/56/03/379665603.db2.gz	JZIWGLXNPFKKHH-JTQLQIEISA-N	-1	0	326.330	-0.042	40	0		EBABRM
O=C([O-])c1[nH]c(=O)n(C[C@@H]2CCCO2)c(=O)c1CN1CCOCC1	ZINC000222657152	419247524	/nfs/dbraw/zinc/24/75/24/419247524.db2.gz	BDEXINFFFWLVLT-JTQLQIEISA-N	-1	0	339.348	-0.754	40	0		EBABRM
O=C([O-])CCC(=O)N1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1	ZINC000257313932	304044757	/nfs/dbraw/zinc/04/47/57/304044757.db2.gz	UUSCWYGIJIZAAR-RYUDHWBXSA-N	-1	0	326.349	-0.532	40	0		EBABRM
O=C([O-])c1cc(S(=O)(=O)NCCCO)ccc1N1CCOCC1	ZINC000217594940	241262582	/nfs/dbraw/zinc/26/25/82/241262582.db2.gz	UVMZAMIWHXWMHN-UHFFFAOYSA-N	-1	0	344.389	-0.118	40	0		EBABRM
CN(C)S(=O)(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)[O-])c2)C1	ZINC000257251734	244270312	/nfs/dbraw/zinc/27/03/12/244270312.db2.gz	JRYIEAONLQDHCA-VXGBXAGGSA-N	-1	0	330.362	-0.385	40	0		EBABRM
CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H](C(=O)NCC(=O)[O-])O[C@H]2O1	ZINC000005027340	377192394	/nfs/dbraw/zinc/19/23/94/377192394.db2.gz	GGSFFXKXAVNAID-FOKACVKASA-N	-1	0	331.321	-0.416	40	0		EBABRM
Nc1nc2c(c(N)n1)C[C@@]1(CCCN(C(=O)/C=C/C(=O)[O-])CC1)O2	ZINC000257220954	379191373	/nfs/dbraw/zinc/19/13/73/379191373.db2.gz	DMXXPHQMLLSPOI-FAAWYNLUSA-N	-1	0	333.348	-0.032	40	0		EBABRM
COCC(=O)N[C@@H]1CN(Cc2ccc(OCC(=O)[O-])cc2)C[C@H]1O	ZINC000257288678	379196341	/nfs/dbraw/zinc/19/63/41/379196341.db2.gz	PVDLYUGXNVFVTR-ZIAGYGMSSA-N	-1	0	338.360	-0.542	40	0		EBABRM
O=C([O-])COCC(=O)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccccc1	ZINC000067897439	379846367	/nfs/dbraw/zinc/84/63/67/379846367.db2.gz	OBMKMTNVKSFUMB-KGLIPLIRSA-N	-1	0	348.355	-0.274	40	0	biogenic,in-vitro	EBABRM
CC(=O)Nc1cc(C)c(S(=O)(=O)N[C@@H](CO)C(=O)[O-])c(C)c1	ZINC000222372902	419247097	/nfs/dbraw/zinc/24/70/97/419247097.db2.gz	OTCLSSKLVAJTEK-NSHDSACASA-N	-1	0	330.362	-0.014	40	0		EBABRM
C[C@H](NC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]	ZINC000004817633	299218374	/nfs/dbraw/zinc/21/83/74/299218374.db2.gz	FHLRNMBOHDMUAS-HZARSESNSA-N	-1	0	345.348	-0.028	40	0		EBABRM
C[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000002384808	201531246	/nfs/dbraw/zinc/53/12/46/201531246.db2.gz	BGGKRFZYJZIAOK-JTQLQIEISA-N	-1	0	337.332	-0.382	40	0		EBABRM
CO[C@H]1OC[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004946206	375900995	/nfs/dbraw/zinc/90/09/95/375900995.db2.gz	DILDOLIPDSTMHT-JLIMGVALSA-N	-1	0	343.254	-0.100	40	0		EBABRM
CO[C@H]1OC[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004946205	375901755	/nfs/dbraw/zinc/90/17/55/375901755.db2.gz	DILDOLIPDSTMHT-RGOKHQFPSA-N	-1	0	343.254	-0.100	40	0		EBABRM
C[C@@]1(O)CN(C(=O)CCC(=O)[O-])CC[C@H]1n1cnc2c1ncnc2N	ZINC000257281122	379194640	/nfs/dbraw/zinc/19/46/40/379194640.db2.gz	ONSROHIDEPOIQZ-RFAUZJTJSA-N	-1	0	348.363	-0.202	40	0		EBABRM
CCn1ncc(Cl)c1C(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)[O-]	ZINC000621706788	379337858	/nfs/dbraw/zinc/33/78/58/379337858.db2.gz	CASYKLSDGXDMHN-MRVPVSSYSA-N	-1	0	335.769	-0.120	40	0		EBABRM
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](COP(=O)([O-])[O-])O1	ZINC000003869814	379720327	/nfs/dbraw/zinc/72/03/27/379720327.db2.gz	KHWCHTKSEGGWEX-LYFYHCNISA-N	-1	0	331.225	-0.834	40	0		EBABRM
O=C([O-])c1[nH]c(=O)n(Cc2ccco2)c(=O)c1CN1CCOCC1	ZINC000222656509	419247574	/nfs/dbraw/zinc/24/75/74/419247574.db2.gz	OJZYKSOFCAKOSO-UHFFFAOYSA-N	-1	0	335.316	-0.292	40	0		EBABRM
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1S[C@H]1N=NC(N)N1	ZINC000016321039	277023723	/nfs/dbraw/zinc/02/37/23/277023723.db2.gz	CATQSCBLYQYPDS-NOZJJQNGSA-N	-1	0	333.377	-0.709	40	0		EBABRM
O=[P@@]([O-])(Cc1ccccc1)OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005941282	375905349	/nfs/dbraw/zinc/90/53/49/375905349.db2.gz	ROCCZBCBIYPGQQ-LPWJVIDDSA-N	-1	0	334.261	-0.810	40	0		EBABRM
CC1(C)O[C@H]2[C@H](O1)O[C@H](C(=O)NCCC(=O)[O-])[C@@H]1OC(C)(C)O[C@H]21	ZINC000245380193	281420770	/nfs/dbraw/zinc/42/07/70/281420770.db2.gz	SOJLRQMEBKAZHB-LNSPPBFMSA-N	-1	0	345.348	-0.026	40	0		EBABRM
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1S[C@@H]1N=NC(N)N1	ZINC000016321035	375995401	/nfs/dbraw/zinc/99/54/01/375995401.db2.gz	CATQSCBLYQYPDS-RNCFNFMXSA-N	-1	0	333.377	-0.709	40	0		EBABRM
Cc1cn([C@@H]2CN(C(=O)CCCC(=O)[O-])C[C@H]2O)c(=O)[nH]c1=O	ZINC000257299995	379197708	/nfs/dbraw/zinc/19/77/08/379197708.db2.gz	RSLXGGWEOKLRQQ-NXEZZACHSA-N	-1	0	325.321	-0.744	40	0		EBABRM
O=S1(=O)C[C@@H]2[C@@H](C1)S(=O)(=O)[N-]C(=S)N2c1ccccc1	ZINC000004226984	380592511	/nfs/dbraw/zinc/59/25/11/380592511.db2.gz	OEYXMNUQCMTVAK-NXEZZACHSA-N	-1	0	332.428	-0.124	40	0		EBABRM
O=C([O-])c1cccn(CCS(=O)(=O)N2CCSCC2)c1=O	ZINC000225792378	420939622	/nfs/dbraw/zinc/93/96/22/420939622.db2.gz	LTGZSQHFBFBXGY-UHFFFAOYSA-N	-1	0	332.403	-0.075	40	0		EBABRM
CC(=O)N[C@H]1CC2(CCN(C(=O)CCC(=O)[O-])CC2)OC[C@]1(C)O	ZINC000257339905	278176568	/nfs/dbraw/zinc/17/65/68/278176568.db2.gz	ZDQHFYOSMVBACU-WFASDCNBSA-N	-1	0	342.392	-0.112	40	0		EBABRM
CC(=O)Nc1cc(C)c(S(=O)(=O)N[C@H](CO)C(=O)[O-])c(C)c1	ZINC000222372966	278185273	/nfs/dbraw/zinc/18/52/73/278185273.db2.gz	OTCLSSKLVAJTEK-LLVKDONJSA-N	-1	0	330.362	-0.014	40	0		EBABRM
Cc1cc(=O)[nH]c(=O)n1[C@@H]1CN(C(=O)CCCC(=O)[O-])C[C@H]1O	ZINC000257244256	301371257	/nfs/dbraw/zinc/37/12/57/301371257.db2.gz	IKPGHZPRYYXACI-NXEZZACHSA-N	-1	0	325.321	-0.744	40	0		EBABRM
CCCC[C@@H](NC(=O)COCCO)C(=O)OCCOCC(=O)[O-]	ZINC000248268311	534908951	/nfs/dbraw/zinc/90/89/51/534908951.db2.gz	PCAQQVJZKLZCFT-LLVKDONJSA-N	-1	0	335.353	-0.685	40	0		EBABRM
CCn1cnc2c1c(=O)n(CC(=O)[O-])c(=O)n2Cc1ccccc1	ZINC000006496836	375911159	/nfs/dbraw/zinc/91/11/59/375911159.db2.gz	FYLYGKGYYBVTBK-UHFFFAOYSA-O	-1	0	329.336	-0.068	40	0		EBABRM
O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000034042772	377154550	/nfs/dbraw/zinc/15/45/50/377154550.db2.gz	BMRSEYFENKXDIS-QHAYPTCMSA-N	-1	0	338.312	-0.352	40	0	endogenous,in-man	EBABRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000003869451	377705461	/nfs/dbraw/zinc/70/54/61/377705461.db2.gz	IVOMOUWHDPKRLL-SXVXDFOESA-N	-1	0	329.209	-0.817	40	0	in-vitro	EBABRM
O=C([O-])[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000003804525	380502656	/nfs/dbraw/zinc/50/26/56/380502656.db2.gz	BMRSEYFENKXDIS-OTCYKTEZSA-N	-1	0	338.312	-0.352	40	0	biogenic,in-vitro	EBABRM
COCCCn1c(=O)[nH]c(C(=O)[O-])c(CN2CCOCC2)c1=O	ZINC000222654748	419247671	/nfs/dbraw/zinc/24/76/71/419247671.db2.gz	JFZZVQPTUYTMIZ-UHFFFAOYSA-N	-1	0	327.337	-0.897	40	0		EBABRM
CNC(=O)Cn1nc(NC(=O)N2CC[C@H](C)[C@H](C(=O)[O-])C2)cc1C	ZINC000576108088	421213266	/nfs/dbraw/zinc/21/32/66/421213266.db2.gz	MGEBSMFVMDKAGM-GXSJLCMTSA-N	-1	0	337.380	0.512	40	0		EBABRM
CC1(C)[C@H](C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)[C@@H]1C(=O)[O-]	ZINC000071281906	281464848	/nfs/dbraw/zinc/46/48/48/281464848.db2.gz	DQDNHEIJDWLTGW-GRYCIOLGSA-N	-1	0	344.433	-0.326	40	0		EBABRM
O=C([O-])CCCC(=O)N[C@H]1CCC[C@H](n2ccc(=O)[nH]c2=O)[C@H]1O	ZINC000257265839	304045964	/nfs/dbraw/zinc/04/59/64/304045964.db2.gz	MAOQRPFZLZXBAR-BHDSKKPTSA-N	-1	0	339.348	-0.226	40	0		EBABRM
Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCCC(=O)[O-])C[C@H]1O	ZINC000257217910	244174279	/nfs/dbraw/zinc/17/42/79/244174279.db2.gz	DBBYJHYWHSDUME-RKDXNWHRSA-N	-1	0	334.336	-0.592	40	0		EBABRM
Nc1ncnc2c1ccn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000004824677	375899461	/nfs/dbraw/zinc/89/94/61/375899461.db2.gz	LCYHXWIEMRESTK-MCHASIABSA-N	-1	0	328.221	-0.212	40	0		EBABRM
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000001731767	206320242	/nfs/dbraw/zinc/32/02/42/206320242.db2.gz	HGTVLMHRWVJWOV-MWLCHTKSSA-N	-1	0	337.332	-0.254	40	0		EBABRM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000002503750	377149839	/nfs/dbraw/zinc/14/98/39/377149839.db2.gz	KNFQHDZNYKCAAT-UHFFFAOYSA-N	-1	0	339.329	-0.452	40	0		EBABRM
O=C([O-])[C@H]1CC(=O)N(CCNS(=O)(=O)CC2CCOCC2)C1	ZINC000548225609	380192280	/nfs/dbraw/zinc/19/22/80/380192280.db2.gz	XAFTYWXOWCOROL-NSHDSACASA-N	-1	0	334.394	-0.735	40	0		EBABRM
O=C([O-])CN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421523	382103708	/nfs/dbraw/zinc/10/37/08/382103708.db2.gz	QYDVCMDSWCQKQX-MNOVXSKESA-N	-1	0	344.414	-0.072	40	0		EBABRM
O=C([O-])CN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421518	382103826	/nfs/dbraw/zinc/10/38/26/382103826.db2.gz	QYDVCMDSWCQKQX-GHMZBOCLSA-N	-1	0	344.414	-0.072	40	0		EBABRM
CN(CC(=O)N1CCO[C@@H](C(=O)[O-])C1)S(=O)(=O)c1cccnc1	ZINC000262904066	154250028	/nfs/dbraw/zinc/25/00/28/154250028.db2.gz	QPATVLAFIFUFNP-LLVKDONJSA-N	-1	0	343.361	-0.986	40	0		EBABRM
COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)[O-])cn2)CC1	ZINC000263277041	154256125	/nfs/dbraw/zinc/25/61/25/154256125.db2.gz	NOPSSMFQJMDIFW-UHFFFAOYSA-N	-1	0	336.348	-0.068	40	0		EBABRM
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCC(=O)NCC(=O)[O-])C(=O)C2	ZINC000005482346	418944130	/nfs/dbraw/zinc/94/41/30/418944130.db2.gz	YVQQRWQXXNKTBD-XPTSAGLGSA-N	-1	0	346.405	-0.498	40	0		EBABRM
CCCC[C@H](NC(=O)COCCO)C(=O)OCCOCC(=O)[O-]	ZINC000248268313	419293768	/nfs/dbraw/zinc/29/37/68/419293768.db2.gz	PCAQQVJZKLZCFT-NSHDSACASA-N	-1	0	335.353	-0.685	40	0		EBABRM
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(C(=O)CCC(=O)[O-])C[C@H]1O	ZINC000257333171	278440574	/nfs/dbraw/zinc/44/05/74/278440574.db2.gz	YAMRWKXHPNKFLY-GMTAPVOTSA-N	-1	0	346.380	-0.301	40	0		EBABRM
C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21)C(=O)[O-]	ZINC000229845150	299218567	/nfs/dbraw/zinc/21/85/67/299218567.db2.gz	FHLRNMBOHDMUAS-IMAOMAKNSA-N	-1	0	345.348	-0.028	40	0		EBABRM
NC(=O)c1ccc2ccn([C@@H]3CN(C(=O)CCC(=O)[O-])C[C@H]3O)c2n1	ZINC000257240215	244241777	/nfs/dbraw/zinc/24/17/77/244241777.db2.gz	HSOZNYHAQGTIBU-VXGBXAGGSA-N	-1	0	346.343	-0.256	40	0		EBABRM
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000001731764	375878896	/nfs/dbraw/zinc/87/88/96/375878896.db2.gz	HGTVLMHRWVJWOV-ONGXEEELSA-N	-1	0	337.332	-0.254	40	0		EBABRM
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H](C(=O)NCC(=O)[O-])[C@@H]2O1	ZINC000005027338	210367689	/nfs/dbraw/zinc/36/76/89/210367689.db2.gz	GGSFFXKXAVNAID-CDPPZIPSSA-N	-1	0	331.321	-0.416	40	0		EBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426436	382112144	/nfs/dbraw/zinc/11/21/44/382112144.db2.gz	SWSYPSBAJBIFGJ-VHSXEESVSA-N	-1	0	349.386	-0.871	40	0		EBABRM
C/C(=C\C=C\C[C@H](C)C(=O)[O-])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287788	257847326	/nfs/dbraw/zinc/84/73/26/257847326.db2.gz	AEXJDSDOWQJVOT-JQJXLAQUSA-N	-1	0	346.376	-0.584	40	0	biogenic,in-vitro	EBABRM
CNC(=O)Cn1nc(NC(=O)N2CC[C@@H](C)[C@H](C(=O)[O-])C2)cc1C	ZINC000576108090	421213661	/nfs/dbraw/zinc/21/36/61/421213661.db2.gz	MGEBSMFVMDKAGM-MWLCHTKSSA-N	-1	0	337.380	0.512	40	0		EBABRM
C[C@@]1(O)CCN(C(=O)CCC(=O)[O-])C[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257213044	297923770	/nfs/dbraw/zinc/92/37/70/297923770.db2.gz	CFYPGKRDKPGXIJ-YMTOWFKASA-N	-1	0	325.321	-0.662	40	0		EBABRM
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[nH]c1=O)NC(=O)c1ccco1	ZINC000067896073	215243272	/nfs/dbraw/zinc/24/32/72/215243272.db2.gz	QFPSOFUBKGPMGP-ZETCQYMHSA-N	-1	0	327.680	-0.334	40	0	biogenic,in-vitro	EBABRM
C[C@@H](NC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]	ZINC000004817634	296098009	/nfs/dbraw/zinc/09/80/09/296098009.db2.gz	FHLRNMBOHDMUAS-OZHGGOSRSA-N	-1	0	345.348	-0.028	40	0		EBABRM
CC1(C)O[C@H]2[C@H](O1)O[C@@H](C(=O)NCC(=O)[O-])[C@@H]1OC(C)(C)O[C@H]21	ZINC000005027339	377192506	/nfs/dbraw/zinc/19/25/06/377192506.db2.gz	GGSFFXKXAVNAID-KNDBQHFLSA-N	-1	0	331.321	-0.416	40	0		EBABRM
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCC(=O)NCC(=O)[O-])C(=O)C2	ZINC000005482313	281451980	/nfs/dbraw/zinc/45/19/80/281451980.db2.gz	YVQQRWQXXNKTBD-YMTOWFKASA-N	-1	0	346.405	-0.498	40	0		EBABRM
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000004683326	210246753	/nfs/dbraw/zinc/24/67/53/210246753.db2.gz	BQGDMTJDXUMPOE-WOPDTQHZSA-N	-1	0	334.277	-0.571	40	0		EBABRM
O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)[O-])C[C@H]1O	ZINC000100059687	219089841	/nfs/dbraw/zinc/08/98/41/219089841.db2.gz	XWRHBGVVCOSNKO-OTCYKTEZSA-N	-1	0	338.312	-0.352	40	0	biogenic,in-vitro	EBABRM
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000001731765	209787910	/nfs/dbraw/zinc/78/79/10/209787910.db2.gz	HGTVLMHRWVJWOV-KOLCDFICSA-N	-1	0	337.332	-0.254	40	0		EBABRM
NC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)/C=C/C(=O)[O-])C[C@H]1O	ZINC000257207085	244135378	/nfs/dbraw/zinc/13/53/78/244135378.db2.gz	BGGSXFSKCRDKSK-NUYITTKVSA-N	-1	0	344.327	-0.480	40	0		EBABRM
CO[C@H]1OC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004946204	375901021	/nfs/dbraw/zinc/90/10/21/375901021.db2.gz	DILDOLIPDSTMHT-KYXWUPHJSA-N	-1	0	343.254	-0.100	40	0		EBABRM
Cn1c(NCCOC(=S)[S-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000013207409	375970799	/nfs/dbraw/zinc/97/07/99/375970799.db2.gz	UBWXNXXMQNYOHQ-UHFFFAOYSA-N	-1	0	329.407	-0.386	40	0		EBABRM
O=C([O-])CN(C(=S)Nc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575421524	382103545	/nfs/dbraw/zinc/10/35/45/382103545.db2.gz	QYDVCMDSWCQKQX-QWRGUYRKSA-N	-1	0	344.414	-0.072	40	0		EBABRM
Nc1ncnc2c1ccn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000004824678	210289337	/nfs/dbraw/zinc/28/93/37/210289337.db2.gz	LCYHXWIEMRESTK-UGYAYLCHSA-N	-1	0	328.221	-0.212	40	0		EBABRM
COc1ncccc1CN1CC[C@]2(C1)Cn1c(=O)c([O-])nnc1CO2	ZINC000306124831	419408721	/nfs/dbraw/zinc/40/87/21/419408721.db2.gz	CAOXMXMLWGXHHK-INIZCTEOSA-N	-1	0	345.359	-0.490	40	0		EBABRM
CNC(=O)Cn1nc(NC(=O)N2CC[C@H](C)[C@@H](C(=O)[O-])C2)cc1C	ZINC000576108091	421213356	/nfs/dbraw/zinc/21/33/56/421213356.db2.gz	MGEBSMFVMDKAGM-ONGXEEELSA-N	-1	0	337.380	0.512	40	0		EBABRM
CN(C(=O)CCC(=O)[O-])[C@@H]1CC[C@H](n2cnc3c2ncnc3N)[C@H]1O	ZINC000257322557	288796821	/nfs/dbraw/zinc/79/68/21/288796821.db2.gz	WGLWNFYHJLJZIO-ZDMBXUJBSA-N	-1	0	348.363	-0.204	40	0		EBABRM
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000004683329	210246193	/nfs/dbraw/zinc/24/61/93/210246193.db2.gz	BQGDMTJDXUMPOE-TUAOUCFPSA-N	-1	0	334.277	-0.571	40	0		EBABRM
O=C([O-])C1=C(CO)CS[C@H]2[C@H](NC(=O)c3ccncc3)C(=O)N12	ZINC000005877172	210552078	/nfs/dbraw/zinc/55/20/78/210552078.db2.gz	JLQGMSZAZDOFII-RNCFNFMXSA-N	-1	0	335.341	-0.574	40	0		EBABRM
CN(CC(=O)N1CCO[C@H](C(=O)[O-])C1)S(=O)(=O)c1cccnc1	ZINC000262904074	154250058	/nfs/dbraw/zinc/25/00/58/154250058.db2.gz	QPATVLAFIFUFNP-NSHDSACASA-N	-1	0	343.361	-0.986	40	0		EBABRM
CC(=O)N1CCN([C@@H]2CC[C@@H](NC(=O)CCC(=O)[O-])[C@H]2O)CC1	ZINC000257268597	278043809	/nfs/dbraw/zinc/04/38/09/278043809.db2.gz	MMJPXAUDEOWEGC-LALPHHSUSA-N	-1	0	327.381	-0.977	40	0		EBABRM
Cc1cn([C@@H]2CN(C(=O)C=CC(=O)[O-])CC[C@@]2(C)O)c(=O)[nH]c1=O	ZINC000257265415	302320802	/nfs/dbraw/zinc/32/08/02/302320802.db2.gz	LYOLZKSQBZVULN-TTWWHIFPSA-N	-1	0	337.332	-0.577	40	0		EBABRM
Cn1c(-c2ccc(S(=O)(=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005988619	302891582	/nfs/dbraw/zinc/89/15/82/302891582.db2.gz	UQHWMQWFLPDPAW-UHFFFAOYSA-N	-1	0	336.329	-0.126	40	0		EBABRM
Nc1nc2c(ncn2[C@H]2C[C@@H]3O[P@@](=O)([O-])OC[C@H]3O2)c(=O)[nH]1	ZINC000004095873	210118810	/nfs/dbraw/zinc/11/88/10/210118810.db2.gz	YAUQFBMBBHFWIR-KVQBGUIXSA-N	-1	0	329.209	-0.495	40	0	in-vitro	EBABRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000003869449	210079967	/nfs/dbraw/zinc/07/99/67/210079967.db2.gz	IVOMOUWHDPKRLL-PERBPWGJSA-N	-1	0	329.209	-0.817	40	0	in-vitro	EBABRM
CC1(C)O[C@H]2[C@H](O1)O[C@@H](C(=O)NCCC(=O)[O-])[C@H]1OC(C)(C)O[C@H]21	ZINC000005043674	377192369	/nfs/dbraw/zinc/19/23/69/377192369.db2.gz	SOJLRQMEBKAZHB-ONYIWYLUSA-N	-1	0	345.348	-0.026	40	0		EBABRM
CCOC(=O)CN1c2ccccc2C(=C2C(=O)[N-]C(=O)NC2=O)C1=O	ZINC000005458565	377382275	/nfs/dbraw/zinc/38/22/75/377382275.db2.gz	YTXSBQHYFAFWHG-UHFFFAOYSA-N	-1	0	343.295	-0.284	40	0		EBABRM
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H](C(=O)NCCC(=O)[O-])[C@@H]2O1	ZINC000005043669	210372598	/nfs/dbraw/zinc/37/25/98/210372598.db2.gz	SOJLRQMEBKAZHB-CJJWORHMSA-N	-1	0	345.348	-0.026	40	0		EBABRM
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]	ZINC000003996010	210097652	/nfs/dbraw/zinc/09/76/52/210097652.db2.gz	XLRLZPOBHPIDFX-NSHDSACASA-N	-1	0	333.300	-0.832	40	0	in-vitro	EBABRM
NS(=O)(=O)c1ccc(N2C(=O)N[C@@H](CCC(=O)[O-])C2=O)cc1	ZINC000218712051	241342175	/nfs/dbraw/zinc/34/21/75/241342175.db2.gz	AWISPRLGDDVMCE-VIFPVBQESA-N	-1	0	327.318	-0.376	40	0		EBABRM
COC(=O)C(O)=CC(=O)CCn1[n-]c(=O)c(Cl)c(Cl)c1=O	ZINC000008653664	375921589	/nfs/dbraw/zinc/92/15/89/375921589.db2.gz	JZSSNWDGKGQWFA-UHFFFAOYSA-N	-1	0	337.115	-0.065	40	0		EBABRM
CC1(C)O[C@@H]2[C@H](O1)[C@@H]1OC(C)(C)O[C@@H]1O[C@@H]2C(=O)NCCC(=O)[O-]	ZINC000013450610	379405052	/nfs/dbraw/zinc/40/50/52/379405052.db2.gz	SOJLRQMEBKAZHB-XPCJQDJLSA-N	-1	0	345.348	-0.026	40	0		EBABRM
Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)CCC(=O)[O-])C1)O2	ZINC000257331246	379408093	/nfs/dbraw/zinc/40/80/93/379408093.db2.gz	XRYUZOCYLABGAM-AWEZNQCLSA-N	-1	0	337.336	-0.962	40	0		EBABRM
CN(CC(=O)N1CCC[C@@H](C(=O)[O-])C1)C(=O)c1cccc(=O)n1C	ZINC000263011157	154253496	/nfs/dbraw/zinc/25/34/96/154253496.db2.gz	WOLJQPKXFNEMTH-LLVKDONJSA-N	-1	0	335.360	-0.220	40	0		EBABRM
NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(C(=O)[O-])cc3)C[C@H]21	ZINC000067897669	295045002	/nfs/dbraw/zinc/04/50/02/295045002.db2.gz	IYPWSTTYNKRTDT-OLZOCXBDSA-N	-1	0	333.344	-0.718	40	0	biogenic,in-vitro	EBABRM
CCc1cn(C[C@H](NC(=O)Cc2ccccc2)C(=O)[O-])c(=O)[nH]c1=O	ZINC000067896112	215243312	/nfs/dbraw/zinc/24/33/12/215243312.db2.gz	XVXGJSYECFAJIM-ZDUSSCGKSA-N	-1	0	345.355	-0.089	40	0	biogenic,in-vitro	EBABRM
O=C([O-])[C@H](Cn1cc(F)c(=O)[nH]c1=O)NC(=O)c1cccs1	ZINC000067896167	215243977	/nfs/dbraw/zinc/24/39/77/215243977.db2.gz	JARQMGWHKYVMFE-ZETCQYMHSA-N	-1	0	327.293	-0.380	40	0	biogenic,in-vitro	EBABRM
Nc1cccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)c1	ZINC000005579308	377382620	/nfs/dbraw/zinc/38/26/20/377382620.db2.gz	ZAVXXOXJXNKOFP-UHFFFAOYSA-N	-1	0	335.392	-0.432	40	0		EBABRM
COCC(=O)N[C@@H](Cn1cc(-c2ccccc2)c(=O)[nH]c1=O)C(=O)[O-]	ZINC000067896012	257845205	/nfs/dbraw/zinc/84/52/05/257845205.db2.gz	SVDZDXMWDMHOML-LBPRGKRZSA-N	-1	0	347.327	-0.581	40	0	biogenic,in-vitro	EBABRM
C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C	ZINC000261686612	154197953	/nfs/dbraw/zinc/19/79/53/154197953.db2.gz	MIGCXKMPBFLETM-QMMMGPOBSA-N	-1	0	327.362	-0.029	40	0		EBABRM
Cn1c(N)c(-c2c([O-])/c(=N\c3ccccc3)c2=O)c(=O)n(C)c1=O	ZINC000100326308	302896075	/nfs/dbraw/zinc/89/60/75/302896075.db2.gz	OSJKIBOORVNURL-WOJGMQOQSA-N	-1	0	326.312	-0.493	40	0		EBABRM
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1S[C@@H]1N=NC(N)N1	ZINC000100998420	219113763	/nfs/dbraw/zinc/11/37/63/219113763.db2.gz	CATQSCBLYQYPDS-ZANVPECISA-N	-1	0	333.377	-0.709	40	0		EBABRM
C[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]	ZINC000004817632	296102845	/nfs/dbraw/zinc/10/28/45/296102845.db2.gz	FHLRNMBOHDMUAS-FPFWWIRASA-N	-1	0	345.348	-0.028	40	0		EBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426437	382111998	/nfs/dbraw/zinc/11/19/98/382111998.db2.gz	SWSYPSBAJBIFGJ-ZJUUUORDSA-N	-1	0	349.386	-0.871	40	0		EBABRM
CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)CCC(=O)[O-])[C@H]2O)CC1	ZINC000257250688	278043906	/nfs/dbraw/zinc/04/39/06/278043906.db2.gz	JNNWJBXWYJYOGR-XJKCOSOUSA-N	-1	0	341.408	-0.634	40	0		EBABRM
O=C([O-])c1cccc(N2C(=O)C[C@@H](N3CCN(CCO)CC3)C2=O)c1	ZINC000100856796	219109650	/nfs/dbraw/zinc/10/96/50/219109650.db2.gz	CMPQGJNQWHTXNX-CQSZACIVSA-N	-1	0	347.371	-0.373	40	0		EBABRM
O=C([O-])c1cc(S(=O)(=O)NCCCO)ccc1NCCCO	ZINC000217593469	241260449	/nfs/dbraw/zinc/26/04/49/241260449.db2.gz	RQZFLPDPIRWZCV-UHFFFAOYSA-N	-1	0	332.378	-0.160	40	0		EBABRM
O=C([N-]S(=O)(=O)c1ccc2c(c1)NC(=O)CO2)c1ccnnc1	ZINC000585273109	376512159	/nfs/dbraw/zinc/51/21/59/376512159.db2.gz	QUYTWKBDEHBHFY-UHFFFAOYSA-N	-1	0	334.313	-0.074	40	0		EBABRM
CN1C(=O)c2ccc(S(=O)(=O)[N-]C(=O)C3(C)COC3)cc2C1=O	ZINC000408489106	376958659	/nfs/dbraw/zinc/95/86/59/376958659.db2.gz	PQGPOYIBWGJLIP-UHFFFAOYSA-N	-1	0	338.341	-0.246	40	0		EBABRM
O=C([O-])CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	ZINC000013029804	379448569	/nfs/dbraw/zinc/44/85/69/379448569.db2.gz	OJUPWFCNYPGGNT-JTQLQIEISA-N	-1	0	333.387	-0.051	40	0		EBABRM
O=C([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)NCCCO)c1	ZINC000217463029	304246922	/nfs/dbraw/zinc/24/69/22/304246922.db2.gz	LTSUWMHZNKAPEF-UHFFFAOYSA-N	-1	0	344.389	-0.118	40	0		EBABRM
C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]	ZINC000013424892	299218578	/nfs/dbraw/zinc/21/85/78/299218578.db2.gz	FHLRNMBOHDMUAS-ONVQHESSSA-N	-1	0	345.348	-0.028	40	0		EBABRM
O=C([O-])c1ccc(NCCCO)c(S(=O)(=O)NCCCO)c1	ZINC000217461554	241251544	/nfs/dbraw/zinc/25/15/44/241251544.db2.gz	FFUCQMIXMAVDOM-UHFFFAOYSA-N	-1	0	332.378	-0.160	40	0		EBABRM
C/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)[O-])n(C)c1=O	ZINC000010336999	375942905	/nfs/dbraw/zinc/94/29/05/375942905.db2.gz	WWXBOPHRWIZGCU-SNAWJCMRSA-N	-1	0	346.347	-0.247	40	0		EBABRM
COc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1C(=O)[O-]	ZINC000033525798	378565169	/nfs/dbraw/zinc/56/51/69/378565169.db2.gz	NKOMHNROBIBFKR-QMMMGPOBSA-N	-1	0	349.386	-0.141	40	0		EBABRM
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H](C(=O)NCCC(=O)[O-])[C@@H]2O1	ZINC000245380191	379924439	/nfs/dbraw/zinc/92/44/39/379924439.db2.gz	SOJLRQMEBKAZHB-HMUNZLOLSA-N	-1	0	345.348	-0.026	40	0		EBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575426434	382112080	/nfs/dbraw/zinc/11/20/80/382112080.db2.gz	SWSYPSBAJBIFGJ-NXEZZACHSA-N	-1	0	349.386	-0.871	40	0		EBABRM
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCC(N)=O	ZINC000408593292	257895181	/nfs/dbraw/zinc/89/51/81/257895181.db2.gz	PGEFKMREUWGQLW-RUDMXATFSA-N	-1	0	349.299	-0.463	40	0		EBABRM
CN(CC(=O)N1CCC[C@H](C(=O)[O-])C1)C(=O)c1cccc(=O)n1C	ZINC000263011159	154253297	/nfs/dbraw/zinc/25/32/97/154253297.db2.gz	WOLJQPKXFNEMTH-NSHDSACASA-N	-1	0	335.360	-0.220	40	0		EBABRM
COCC(=O)N[C@@H]1CN(Cc2ccccc2OCC(=O)[O-])C[C@H]1O	ZINC000257310482	379197374	/nfs/dbraw/zinc/19/73/74/379197374.db2.gz	UFGNFRCNDMKSFN-CHWSQXEVSA-N	-1	0	338.360	-0.542	40	0		EBABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]CCCN2CCOCC2)s1	ZINC000223459163	419248308	/nfs/dbraw/zinc/24/83/08/419248308.db2.gz	OHWXMFHNFGODGQ-UHFFFAOYSA-N	-1	0	349.438	-0.503	40	0		EBABRM
CNC(=O)Cn1nc(NC(=O)N2CC[C@@H](C)[C@@H](C(=O)[O-])C2)cc1C	ZINC000576108089	421213440	/nfs/dbraw/zinc/21/34/40/421213440.db2.gz	MGEBSMFVMDKAGM-KOLCDFICSA-N	-1	0	337.380	0.512	40	0		EBABRM
CC1(C)O[C@@H]2[C@H](O1)[C@@H]1OC(C)(C)O[C@@H]1O[C@@H]2C(=O)NCC(=O)[O-]	ZINC000013426704	281418768	/nfs/dbraw/zinc/41/87/68/281418768.db2.gz	GGSFFXKXAVNAID-CUAHWVMCSA-N	-1	0	331.321	-0.416	40	0		EBABRM
COc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C(=O)[O-]	ZINC000033525797	378565268	/nfs/dbraw/zinc/56/52/68/378565268.db2.gz	NKOMHNROBIBFKR-MRVPVSSYSA-N	-1	0	349.386	-0.141	40	0		EBABRM
CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)NCCC(=O)[O-])O[C@H]1OC(C)(C)O[C@@H]21	ZINC000245380192	379924322	/nfs/dbraw/zinc/92/43/22/379924322.db2.gz	SOJLRQMEBKAZHB-IIEKFROSSA-N	-1	0	345.348	-0.026	40	0		EBABRM
O=C([O-])[C@@H]1CC(=O)N(CCNS(=O)(=O)CC2CCOCC2)C1	ZINC000548225608	380192298	/nfs/dbraw/zinc/19/22/98/380192298.db2.gz	XAFTYWXOWCOROL-LLVKDONJSA-N	-1	0	334.394	-0.735	40	0		EBABRM
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)Cc1cccc(C(=O)[O-])c1	ZINC000347374832	381210358	/nfs/dbraw/zinc/21/03/58/381210358.db2.gz	QWTUEUXNELZIKN-CYBMUJFWSA-N	-1	0	347.371	-0.220	40	0		EBABRM
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Cc1cccc(C(=O)[O-])c1	ZINC000347374833	290559250	/nfs/dbraw/zinc/55/92/50/290559250.db2.gz	QWTUEUXNELZIKN-ZDUSSCGKSA-N	-1	0	347.371	-0.220	40	0		EBABRM
Cc1nc([N-]S(C)(=O)=O)sc1C(=O)NCCN1CCOCC1	ZINC000225879054	242068231	/nfs/dbraw/zinc/06/82/31/242068231.db2.gz	NVGZOKAQKAVDJA-UHFFFAOYSA-N	-1	0	348.450	-0.115	40	0		EBABRM
CO[C@H]1OC[C@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000001680170	375876689	/nfs/dbraw/zinc/87/66/89/375876689.db2.gz	DILDOLIPDSTMHT-QEYWKRMJSA-N	-1	0	343.254	-0.100	40	0		EBABRM
Cc1cn([C@H]2C[C@H](O)[C@@H](C[N-]C(=O)C(F)(F)F)O2)c(=O)[nH]c1=O	ZINC000043771810	376105617	/nfs/dbraw/zinc/10/56/17/376105617.db2.gz	OCENNXGUXKBJMJ-XLPZGREQSA-N	-1	0	337.254	-0.828	40	0		EBABRM
Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)CCC(=O)[O-])C1)O2	ZINC000257331247	379410047	/nfs/dbraw/zinc/41/00/47/379410047.db2.gz	XRYUZOCYLABGAM-CQSZACIVSA-N	-1	0	337.336	-0.962	40	0		EBABRM
CC(=O)N1CCN([C@H]2CCN(C(=O)CCC(=O)[O-])CC[C@@H]2O)CC1	ZINC000257293752	278044282	/nfs/dbraw/zinc/04/42/82/278044282.db2.gz	QRABEDKEUCAUHM-KBPBESRZSA-N	-1	0	341.408	-0.633	40	0		EBABRM
Cc1ccccc1S(=O)(=O)[N-]C(=O)n1cnc2c1nc(N)[nH]c2=O	ZINC000016363049	375994308	/nfs/dbraw/zinc/99/43/08/375994308.db2.gz	IQCKVIMTVSYJBH-UHFFFAOYSA-N	-1	0	348.344	-0.043	40	0		EBABRM
Nc1nc2c(c(N)n1)C[C@]1(CCCN(C(=O)/C=C/C(=O)[O-])CC1)O2	ZINC000257220955	379192789	/nfs/dbraw/zinc/19/27/89/379192789.db2.gz	DMXXPHQMLLSPOI-XYBNCVKDSA-N	-1	0	333.348	-0.032	40	0		EBABRM
Cn1c2ccc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)cc2n(C)c1=O	ZINC000005018849	210364190	/nfs/dbraw/zinc/36/41/90/210364190.db2.gz	XWPYAJFOXCQESP-WEVVVXLNSA-N	-1	0	330.300	-0.146	40	0		EBABRM
CN(C(=O)CCC(=O)[O-])[C@H]1CC[C@H](n2cnc3c2ncnc3N)[C@H]1O	ZINC000257322556	419302793	/nfs/dbraw/zinc/30/27/93/419302793.db2.gz	WGLWNFYHJLJZIO-RVBZMBCESA-N	-1	0	348.363	-0.204	40	0		EBABRM
Cn1cc(NC(=O)CNc2ccc(C(=O)[O-])cc2)c(=O)n(C)c1=O	ZINC000001627330	209769603	/nfs/dbraw/zinc/76/96/03/209769603.db2.gz	AFLUDQJDLPSXBG-UHFFFAOYSA-N	-1	0	332.316	-0.167	40	0		EBABRM
O=S1(=O)C[C@H]2[C@@H](C1)S(=O)(=O)[N-]C(=S)N2c1ccccc1	ZINC000004226985	380592538	/nfs/dbraw/zinc/59/25/38/380592538.db2.gz	OEYXMNUQCMTVAK-VHSXEESVSA-N	-1	0	332.428	-0.124	40	0		EBABRM
Nc1ncnc2c1ccn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000004824676	210288772	/nfs/dbraw/zinc/28/87/72/210288772.db2.gz	LCYHXWIEMRESTK-PJFCORBGSA-N	-1	0	328.221	-0.212	40	0		EBABRM
O=C([O-])c1[nH]c(=O)n(C[C@H]2CCCO2)c(=O)c1CN1CCOCC1	ZINC000222657217	419247948	/nfs/dbraw/zinc/24/79/48/419247948.db2.gz	BDEXINFFFWLVLT-SNVBAGLBSA-N	-1	0	339.348	-0.754	40	0		EBABRM
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000001731766	209787558	/nfs/dbraw/zinc/78/75/58/209787558.db2.gz	HGTVLMHRWVJWOV-GXSJLCMTSA-N	-1	0	337.332	-0.254	40	0		EBABRM
Nc1ncnc2c1ccn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000004824679	210289782	/nfs/dbraw/zinc/28/97/82/210289782.db2.gz	LCYHXWIEMRESTK-CIOUSYIGSA-N	-1	0	328.221	-0.212	40	0		EBABRM
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)CCC(=O)[O-])[C@H]2O)CC1	ZINC000257317712	419302380	/nfs/dbraw/zinc/30/23/80/419302380.db2.gz	VKVUPLXYYUHAIK-XJKCOSOUSA-N	-1	0	341.408	-0.587	40	0		EBABRM
CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	ZINC000071281909	281435764	/nfs/dbraw/zinc/43/57/64/281435764.db2.gz	DQDNHEIJDWLTGW-IJLUTSLNSA-N	-1	0	344.433	-0.326	40	0		EBABRM
CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)CCC(=O)[O-])C[C@@H]2O	ZINC000257236264	295520404	/nfs/dbraw/zinc/52/04/04/295520404.db2.gz	HBJUXVIPEGYESK-GWCFXTLKSA-N	-1	0	334.394	-0.761	40	0		EBABRM
O=[P@@]([O-])(Cc1ccccc1)OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005941278	518203137	/nfs/dbraw/zinc/20/31/37/518203137.db2.gz	ROCCZBCBIYPGQQ-FDYHWXHSSA-N	-1	0	334.261	-0.810	40	0		EBABRM
Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000003869448	210080813	/nfs/dbraw/zinc/08/08/13/210080813.db2.gz	IVOMOUWHDPKRLL-HUEBKHCJSA-N	-1	0	329.209	-0.817	40	0	in-vitro	EBABRM
CS(=O)(=O)N[C@@H]1CN(Cc2ccccc2OCC(=O)[O-])C[C@H]1O	ZINC000257268879	244371298	/nfs/dbraw/zinc/37/12/98/244371298.db2.gz	MNQKNEAGTGXYJJ-VXGBXAGGSA-N	-1	0	344.389	-0.756	40	0		EBABRM
O=C([O-])c1ccccc1S(=O)(=O)n1cnc2c1[nH]c(=O)[nH]c2=O	ZINC000019593725	212050670	/nfs/dbraw/zinc/05/06/70/212050670.db2.gz	JSMQBMNCUZGZAA-UHFFFAOYSA-N	-1	0	336.285	-0.652	40	0		EBABRM
CC1(C)O[C@H]2[C@H](O1)O[C@@H](C(=O)NCC(=O)[O-])[C@H]1OC(C)(C)O[C@H]21	ZINC000005027341	377192225	/nfs/dbraw/zinc/19/22/25/377192225.db2.gz	GGSFFXKXAVNAID-YOQJGNTNSA-N	-1	0	331.321	-0.416	40	0		EBABRM
O=C([O-])C1=C(CO)CS[C@@H]2[C@@H](NC(=O)c3ccncc3)C(=O)N12	ZINC000005877162	378246640	/nfs/dbraw/zinc/24/66/40/378246640.db2.gz	JLQGMSZAZDOFII-TVQRCGJNSA-N	-1	0	335.341	-0.574	40	0		EBABRM
O=C1[N-]C(=O)C2(CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1	ZINC000004897613	210316500	/nfs/dbraw/zinc/31/65/00/210316500.db2.gz	YWBAOEDBNQSPKE-UHFFFAOYSA-N	-1	0	337.357	-0.177	40	0		EBABRM
Nc1ncnc2c1ncn2[C@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000012502232	541325612	/nfs/dbraw/zinc/32/56/12/541325612.db2.gz	IVOMOUWHDPKRLL-ASCDQALMSA-N	-1	0	329.209	-0.817	40	0	in-vivo	EBABRM
Cc1ccc(Nc2[nH]c(=O)[nH]c(=O)c2C(N)=O)c(S(=O)(=O)[O-])c1	ZINC000001598098	375876668	/nfs/dbraw/zinc/87/66/68/375876668.db2.gz	DXZYHJCYQVXSLC-UHFFFAOYSA-N	-1	0	340.317	-0.539	40	0		EBABRM
O=C([O-])C1=C(CO)CS[C@@H]2[C@H](NC(=O)c3ccncc3)C(=O)N12	ZINC000005877167	378246927	/nfs/dbraw/zinc/24/69/27/378246927.db2.gz	JLQGMSZAZDOFII-NOZJJQNGSA-N	-1	0	335.341	-0.574	40	0		EBABRM
O=C([O-])[C@H]1CS(=O)(=O)CCN1C(=O)Cn1cc2ccccc2n1	ZINC000643431899	380239005	/nfs/dbraw/zinc/23/90/05/380239005.db2.gz	AJIQWIMXHSYYGW-GFCCVEGCSA-N	-1	0	337.357	-0.254	40	0		EBABRM
COc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)[O-])CC2)cc1	ZINC000002457706	381778927	/nfs/dbraw/zinc/77/89/27/381778927.db2.gz	BWRLYDLBCKRRLW-UHFFFAOYSA-N	-1	0	328.346	-0.387	40	0		EBABRM
O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1	ZINC000264979423	154302915	/nfs/dbraw/zinc/30/29/15/154302915.db2.gz	GXCZGEDEAYGTRL-UHFFFAOYSA-N	-1	0	343.361	-0.510	40	0		EBABRM
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1S[C@H]1N=NC(N)N1	ZINC000100998424	277023828	/nfs/dbraw/zinc/02/38/28/277023828.db2.gz	CATQSCBLYQYPDS-TVQRCGJNSA-N	-1	0	333.377	-0.709	40	0		EBABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1N1CCOCC1	ZINC000217591229	241261131	/nfs/dbraw/zinc/26/11/31/241261131.db2.gz	FQVQUOAPARCOHU-UHFFFAOYSA-N	-1	0	330.362	-0.508	40	0		EBABRM
C[C@@]1(O)CN(C(=O)CCC(=O)[O-])CC[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257248340	244262362	/nfs/dbraw/zinc/26/23/62/244262362.db2.gz	JDEUJNQLQIMIJM-YMTOWFKASA-N	-1	0	325.321	-0.662	40	0		EBABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)n2cnc3c2[nH]c(=O)[nH]c3=O)cc1	ZINC000016310279	375994241	/nfs/dbraw/zinc/99/42/41/375994241.db2.gz	UMWUKMAAQXDQFE-UHFFFAOYSA-N	-1	0	349.328	-0.332	40	0		EBABRM
O=C([O-])COCCOCCOCCOCCN1C(=O)C=CC1=O	ZINC000230833805	376702113	/nfs/dbraw/zinc/70/21/13/376702113.db2.gz	IBIJGYJSVGSTQS-UHFFFAOYSA-N	-1	0	331.321	-0.938	40	0		EBABRM
C[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001678263	377331771	/nfs/dbraw/zinc/33/17/71/377331771.db2.gz	BGGKRFZYJZIAOK-SNVBAGLBSA-N	-1	0	337.332	-0.382	40	0		EBABRM
O=C([O-])c1ccc(N2CCOCC2)c(S(=O)(=O)NCCO)c1	ZINC000217459315	304246918	/nfs/dbraw/zinc/24/69/18/304246918.db2.gz	VQOAVSMZARBXBP-UHFFFAOYSA-N	-1	0	330.362	-0.508	40	0		EBABRM
O=S1(=O)C[C@@H]2[C@H](C1)S(=O)(=O)[N-]C(=S)N2c1ccccc1	ZINC000004226982	304796262	/nfs/dbraw/zinc/79/62/62/304796262.db2.gz	OEYXMNUQCMTVAK-ZJUUUORDSA-N	-1	0	332.428	-0.124	40	0		EBABRM
O=C([O-])CNc1nc(NCCN2CCOCC2)cc(C(F)(F)F)n1	ZINC000328987679	419507900	/nfs/dbraw/zinc/50/79/00/419507900.db2.gz	IDVQCGAQOFLALE-UHFFFAOYSA-N	-1	0	349.313	-0.420	40	0		EBABRM
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[nH]c1=O)NC(=O)C1CCCC1	ZINC000067896087	215243823	/nfs/dbraw/zinc/24/38/23/215243823.db2.gz	AUNUIXVURWGNJE-VIFPVBQESA-N	-1	0	329.740	-0.050	40	0	biogenic,in-vitro	EBABRM
CN(CC(=O)[O-])C(=O)CNC(=O)CNC(=O)OCc1ccccc1	ZINC000001575999	375875724	/nfs/dbraw/zinc/87/57/24/375875724.db2.gz	YFZBKULLWYDFSA-UHFFFAOYSA-N	-1	0	337.332	-0.428	40	0		EBABRM
CCOC(=O)c1nn2c([n-]1)nc(CSc1nnnn1C)cc2=O	ZINC000010157036	377430475	/nfs/dbraw/zinc/43/04/75/377430475.db2.gz	YABSKOHSTZTHPF-UHFFFAOYSA-N	-1	0	336.337	-0.590	40	0		EBABRM
C/C(=C\C=C\C[C@@H](C)C(=O)[O-])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287787	257847191	/nfs/dbraw/zinc/84/71/91/257847191.db2.gz	AEXJDSDOWQJVOT-BFUOMQBOSA-N	-1	0	346.376	-0.584	40	0	biogenic,in-vitro	EBABRM
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000004683325	278219882	/nfs/dbraw/zinc/21/98/82/278219882.db2.gz	BQGDMTJDXUMPOE-SRVKXCTJSA-N	-1	0	334.277	-0.571	40	0		EBABRM
CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@H](C(=O)NCCC(=O)[O-])O[C@H]2O1	ZINC000005043672	281418062	/nfs/dbraw/zinc/41/80/62/281418062.db2.gz	SOJLRQMEBKAZHB-KSLZLVKMSA-N	-1	0	345.348	-0.026	40	0		EBABRM
C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]	ZINC000245229763	299218633	/nfs/dbraw/zinc/21/86/33/299218633.db2.gz	FHLRNMBOHDMUAS-MUTHATFUSA-N	-1	0	345.348	-0.028	40	0		EBABRM
CC1=C(C(=O)[O-])C(C)(C)CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000033833509	212965363	/nfs/dbraw/zinc/96/53/63/212965363.db2.gz	ITYUWPGZACWPPQ-QLDIZCGWSA-N	-1	0	346.376	-0.607	40	0	biogenic,in-vitro	EBABRM
O=C([O-])c1cccc(N2C(=O)C[C@H](N3CCN(CCO)CC3)C2=O)c1	ZINC000023476889	212378696	/nfs/dbraw/zinc/37/86/96/212378696.db2.gz	CMPQGJNQWHTXNX-AWEZNQCLSA-N	-1	0	347.371	-0.373	40	0		EBABRM
O=C([O-])C1=C(CO)CS[C@H]2[C@@H](NC(=O)c3ccncc3)C(=O)N12	ZINC000005877165	378246619	/nfs/dbraw/zinc/24/66/19/378246619.db2.gz	JLQGMSZAZDOFII-ZANVPECISA-N	-1	0	335.341	-0.574	40	0		EBABRM
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H](C(=O)NCC(=O)[O-])[C@@H]2O1	ZINC000245231557	379791988	/nfs/dbraw/zinc/79/19/88/379791988.db2.gz	GGSFFXKXAVNAID-GPTQDWHKSA-N	-1	0	331.321	-0.416	40	0		EBABRM
O=C([O-])[C@@H]1CS(=O)(=O)CCN1C(=O)Cn1cc2ccccc2n1	ZINC000643431900	380238022	/nfs/dbraw/zinc/23/80/22/380238022.db2.gz	AJIQWIMXHSYYGW-LBPRGKRZSA-N	-1	0	337.357	-0.254	40	0		EBABRM
O=C(/C=C/c1ccc(O)cc1)O[C@@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@H](O)C1	ZINC000514287780	419059864	/nfs/dbraw/zinc/05/98/64/419059864.db2.gz	SMTYFLZDZRNFJI-OTCYKTEZSA-N	-1	0	338.312	-0.352	40	0	biogenic,in-vitro	EBABRM
O=S1(=O)C[C@H]2[C@H](C1)N(c1ccccc1)C(=S)[N-]S2(=O)=O	ZINC000004226983	304796633	/nfs/dbraw/zinc/79/66/33/304796633.db2.gz	OEYXMNUQCMTVAK-UWVGGRQHSA-N	-1	0	332.428	-0.124	40	0		EBABRM
C[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)[O-]	ZINC000004817631	299239155	/nfs/dbraw/zinc/23/91/55/299239155.db2.gz	FHLRNMBOHDMUAS-PROHFVSBSA-N	-1	0	345.348	-0.028	40	0		EBABRM
CCn1ncc(Cl)c1C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)[O-]	ZINC000621706789	379336930	/nfs/dbraw/zinc/33/69/30/379336930.db2.gz	CASYKLSDGXDMHN-QMMMGPOBSA-N	-1	0	335.769	-0.120	40	0		EBABRM
O=C([O-])CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	ZINC000013029802	379448383	/nfs/dbraw/zinc/44/83/83/379448383.db2.gz	OJUPWFCNYPGGNT-SNVBAGLBSA-N	-1	0	333.387	-0.051	40	0		EBABRM
O=C([O-])CN(C(=S)Nc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575421525	382103870	/nfs/dbraw/zinc/10/38/70/382103870.db2.gz	QYDVCMDSWCQKQX-WDEREUQCSA-N	-1	0	344.414	-0.072	40	0		EBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575426435	382112365	/nfs/dbraw/zinc/11/23/65/382112365.db2.gz	SWSYPSBAJBIFGJ-UWVGGRQHSA-N	-1	0	349.386	-0.871	40	0		EBABRM