smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCS[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000004994338	181186652	/nfs/dbraw/zinc/18/66/52/181186652.db2.gz	IQEQVFXEZMBRJQ-LQOSVEJXSA-N	-1	0	319.301	-0.774	40	0		DBABRM
CC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1	ZINC000005378228	181236600	/nfs/dbraw/zinc/23/66/00/181236600.db2.gz	UUWWOXCPOVDEFW-UHFFFAOYSA-N	-1	0	321.380	-0.270	40	0		DBABRM
O=C([O-])[C@@H]1CC(=O)Nc2nc(N3CCSCC3)[nH]c(=O)c21	ZINC000040175464	304098329	/nfs/dbraw/zinc/09/83/29/304098329.db2.gz	QYJGMBOUWOUTNH-ZCFIWIBFSA-N	-1	0	310.335	-0.167	40	0		DBABRM
O=C([O-])c1ccc(NCCO)c(S(=O)(=O)NCCCO)c1	ZINC000217461447	201516954	/nfs/dbraw/zinc/51/69/54/201516954.db2.gz	KVGDNTYCCQRDPT-UHFFFAOYSA-N	-1	0	318.351	-0.550	40	0		DBABRM
O=C([O-])CCC(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1	ZINC000257239619	202974521	/nfs/dbraw/zinc/97/45/21/202974521.db2.gz	HQDKJDIPKAACFJ-AWEZNQCLSA-N	-1	0	308.338	-0.211	40	0		DBABRM
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000002568022	374255287	/nfs/dbraw/zinc/25/52/87/374255287.db2.gz	RIBHQSRGHUDSSF-ZETCQYMHSA-N	-1	0	303.315	-0.783	40	0		DBABRM
CCS[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1[N-]C(=O)C(F)(F)F	ZINC000004994335	374271555	/nfs/dbraw/zinc/27/15/55/374271555.db2.gz	IQEQVFXEZMBRJQ-QQGCVABSSA-N	-1	0	319.301	-0.774	40	0		DBABRM
O=C(CNC(=O)OCc1ccccc1)NCS(=O)(=O)[O-]	ZINC000001594198	374242165	/nfs/dbraw/zinc/24/21/65/374242165.db2.gz	MDADZWYKHZOQRO-UHFFFAOYSA-N	-1	0	302.308	-0.126	40	0		DBABRM
O=C([O-])C1=NC2=NC(=O)C[C@H](C(=O)Nc3ccccc3)N2N1	ZINC000038222937	374409079	/nfs/dbraw/zinc/40/90/79/374409079.db2.gz	SHGNOXOESBNDAX-MRVPVSSYSA-N	-1	0	301.262	-0.417	40	0		DBABRM
O=C([O-])CCC(=O)N1CCOCCOCCOCCOCC1	ZINC000032196691	374451266	/nfs/dbraw/zinc/45/12/66/374451266.db2.gz	GTPNKJUSKCGEMP-UHFFFAOYSA-N	-1	0	319.354	-0.240	40	0		DBABRM
Cn1cccc1C(=O)N1CCN2C[C@@H](C(=O)[O-])C[N@H+](C)C[C@H]2C1	ZINC000248157189	377140501	/nfs/dbraw/zinc/14/05/01/377140501.db2.gz	VYEXVFQMOVOCFR-STQMWFEESA-N	-1	0	320.393	-0.202	40	0		DBABRM
CNC(=O)CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1	ZINC000257212808	377234830	/nfs/dbraw/zinc/23/48/30/377234830.db2.gz	CFAJGZYBFJAKQZ-CHWSQXEVSA-N	-1	0	308.334	-0.516	40	0		DBABRM
Cc1nn(C)c(F)c1S(=O)(=O)N1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1	ZINC000256052459	379699368	/nfs/dbraw/zinc/69/93/68/379699368.db2.gz	NKRRRYZVYPTAPV-JIGDXULJSA-N	-1	0	303.315	-0.181	40	0		DBABRM
C[C@@H](NCc1cnc(N2CCOCC2)nc1)[P@@](=O)([O-])O	ZINC000218772623	382645271	/nfs/dbraw/zinc/64/52/71/382645271.db2.gz	BDYHPJKLAGECPN-VIFPVBQESA-N	-1	0	302.271	-0.074	40	0		DBABRM
CCc1cn(C[C@H](NC(=O)c2ccco2)C(=O)[O-])c(=O)[nH]c1=O	ZINC000067896109	382667107	/nfs/dbraw/zinc/66/71/07/382667107.db2.gz	BDBRZJYETAWPDO-VIFPVBQESA-N	-1	0	321.289	-0.425	40	0	biogenic,in-vitro	DBABRM
O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@H](O)[C@@H]4O)cc1	ZINC000016401109	304246587	/nfs/dbraw/zinc/24/65/87/304246587.db2.gz	SILMRXCWZDWYNF-KALVJPODSA-N	-1	0	317.297	-0.138	40	0		DBABRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605477	392630681	/nfs/dbraw/zinc/63/06/81/392630681.db2.gz	YSWHPLCDIMUKFE-WDEREUQCSA-N	-1	0	310.306	-0.304	40	0	endogenous,in-man	DBABRM
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002384847	303450037	/nfs/dbraw/zinc/45/00/37/303450037.db2.gz	PDSLRCZINIDLMU-QWRGUYRKSA-N	-1	0	310.306	-0.304	40	0	endogenous,in-man	DBABRM
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605474	303479941	/nfs/dbraw/zinc/47/99/41/303479941.db2.gz	YSWHPLCDIMUKFE-MNOVXSKESA-N	-1	0	310.306	-0.304	40	0	endogenous,in-man	DBABRM
O=C([O-])[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@H](O)[C@H]1O	ZINC000071789680	563501191	/nfs/dbraw/zinc/50/11/91/563501191.db2.gz	KUYNOZVWCFXSNE-CBLPJQPBSA-N	-1	0	309.274	-0.561	40	0	in-vitro	DBABRM
O=C([O-])[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000076932105	185056903	/nfs/dbraw/zinc/05/69/03/185056903.db2.gz	KUYNOZVWCFXSNE-XJBAAKRRSA-N	-1	0	309.274	-0.561	40	0	in-vitro	DBABRM
Nc1nc(N)c(NC(=O)CNc2ccc(C(=O)[O-])cc2)c(N)n1	ZINC000001719693	412543760	/nfs/dbraw/zinc/54/37/60/412543760.db2.gz	LMRVFOSWNYQAEH-UHFFFAOYSA-N	-1	0	317.309	-0.028	40	0		DBABRM
C[C@@H](NC(=O)CNC(=O)c1cnc2ccccc2n1)C(=O)[O-]	ZINC000008649682	181570965	/nfs/dbraw/zinc/57/09/65/181570965.db2.gz	WWQUJYPWBWCTNM-MRVPVSSYSA-N	-1	0	302.290	-0.051	40	0		DBABRM
Cn1cccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)c1=O	ZINC000096516496	193674971	/nfs/dbraw/zinc/67/49/71/193674971.db2.gz	ZRFOIIJBSXSKOP-UHFFFAOYSA-N	-1	0	300.336	-0.129	40	0		DBABRM
CN(C)c1nc(S(C)(=O)=O)nc2nc(S(C)(=O)=O)[n-]c21	ZINC000017289233	182080932	/nfs/dbraw/zinc/08/09/32/182080932.db2.gz	ZRTQMRMSCXDTEZ-UHFFFAOYSA-N	-1	0	319.368	-0.774	40	0		DBABRM
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC=O	ZINC000002556591	374254914	/nfs/dbraw/zinc/25/49/14/374254914.db2.gz	OSEHTEQTVJQGDE-RYUDHWBXSA-N	-1	0	322.317	-0.524	40	0		DBABRM
C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)NCC(=O)[O-]	ZINC000001703489	374243611	/nfs/dbraw/zinc/24/36/11/374243611.db2.gz	SFWVRZIWWMIATH-QMMMGPOBSA-N	-1	0	302.290	-0.051	40	0		DBABRM
CS(=O)(=O)[N-]c1ccccc1C(=O)N1CCN(C=O)CC1	ZINC000013649619	374356012	/nfs/dbraw/zinc/35/60/12/374356012.db2.gz	RAILRSGCDUGMJD-UHFFFAOYSA-N	-1	0	311.363	-0.028	40	0		DBABRM
COC(=O)CC(=Nc1ccc(C(=O)[O-])cc1)C(=O)NCCO	ZINC000021946267	182299463	/nfs/dbraw/zinc/29/94/63/182299463.db2.gz	KXOYEOVBUFIWSO-FLIBITNWSA-N	-1	0	308.290	-0.038	40	0		DBABRM
O=C([O-])C[NH+](CCCCCCN1C(=O)C=CC1=O)CC(=O)[O-]	ZINC000044563758	374541091	/nfs/dbraw/zinc/54/10/91/374541091.db2.gz	OIERFUKSHOFFGX-UHFFFAOYSA-N	-1	0	312.322	-0.057	40	0		DBABRM
CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)[O-])O[C@H]2n1cnc2c1ncnc2N	ZINC000005033974	375037980	/nfs/dbraw/zinc/03/79/80/375037980.db2.gz	RRTBBKSJPNRFCG-HGIWHZBTSA-N	-1	0	321.293	-0.089	40	0		DBABRM
C[C@@H](NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001576092	375413932	/nfs/dbraw/zinc/41/39/32/375413932.db2.gz	VWPKWOHWTBYMEQ-KOLCDFICSA-N	-1	0	310.306	-0.137	40	0		DBABRM
O=C([O-])CCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1	ZINC000257241695	377237848	/nfs/dbraw/zinc/23/78/48/377237848.db2.gz	HZEHETRDMUSFNO-CMPLNLGQSA-N	-1	0	318.333	-0.044	40	0		DBABRM
C[C@@]1(NNc2ccc(C(=O)[O-])cc2)CS(=O)(=O)C[C@H]1O	ZINC000575421009	378630319	/nfs/dbraw/zinc/63/03/19/378630319.db2.gz	LXUPUBJHLLZJKO-ZYHUDNBSSA-N	-1	0	300.336	-0.151	40	0		DBABRM
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[nH]c1=O)NC(=O)C1CCC1	ZINC000067896085	382667397	/nfs/dbraw/zinc/66/73/97/382667397.db2.gz	PHJXOZCNNNSULM-QMMMGPOBSA-N	-1	0	315.713	-0.441	40	0	biogenic,in-vitro	DBABRM
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(CO)C(=O)[O-]	ZINC000252515104	257106223	/nfs/dbraw/zinc/10/62/23/257106223.db2.gz	HBZDPKUYDPEFAQ-LOWVWBTDSA-N	-1	0	314.315	-0.011	40	0		DBABRM
CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](C)[C@H](OC)[C@@H]1OC	ZINC001570005734	1025455384	/nfs/dbraw/zinc/45/53/84/1025455384.db2.gz	LZNLZLMVNMSUKB-SQQIUAQRSA-N	-1	0	300.329	-0.157	40	0		DBABRM
Cn1nccc1[C@@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)[O-]	ZINC000402650187	374286912	/nfs/dbraw/zinc/28/69/12/374286912.db2.gz	LNZSEQPXNJDFRK-WCBMZHEXSA-N	-1	0	303.340	-0.356	40	0		DBABRM
O=C([O-])[C@H](Cc1c[nH]cn1)N[C@H]1CNN=C1c1ccccn1	ZINC000005635620	376226793	/nfs/dbraw/zinc/22/67/93/376226793.db2.gz	NWCSCKTYKIMEJD-RYUDHWBXSA-N	-1	0	300.322	-0.234	40	0		DBABRM
O=C([O-])[C@@H](Cc1c[nH]cn1)N[C@H]1CNN=C1c1ccccn1	ZINC000005635621	376226996	/nfs/dbraw/zinc/22/69/96/376226996.db2.gz	NWCSCKTYKIMEJD-NEPJUHHUSA-N	-1	0	300.322	-0.234	40	0		DBABRM
COCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO	ZINC000217465117	376590358	/nfs/dbraw/zinc/59/03/58/376590358.db2.gz	YUYNXKMXLBNYHO-UHFFFAOYSA-N	-1	0	318.351	-0.286	40	0		DBABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1NCCCO	ZINC000217589722	376593492	/nfs/dbraw/zinc/59/34/92/376593492.db2.gz	PJZBZVVMADVFFR-UHFFFAOYSA-N	-1	0	318.351	-0.550	40	0		DBABRM
CC[C@H](C)[C@H](C[C@@H](O)CC(=O)[O-])O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000031167802	382642982	/nfs/dbraw/zinc/64/29/82/382642982.db2.gz	ZTBNLEYFQBESKP-JTKNTLBKSA-N	-1	0	322.354	-0.918	40	0	biogenic,in-vitro	DBABRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(CO)C(=O)[O-]	ZINC000252515105	257106673	/nfs/dbraw/zinc/10/66/73/257106673.db2.gz	HBZDPKUYDPEFAQ-WZRBSPASSA-N	-1	0	314.315	-0.011	40	0		DBABRM
N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12	ZINC000021986016	257269162	/nfs/dbraw/zinc/26/91/62/257269162.db2.gz	MLOZJRLUNNFSGD-HZGVNTEJSA-N	-1	0	313.364	-0.522	40	0	in-vitro	DBABRM
N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12	ZINC000021986014	391956812	/nfs/dbraw/zinc/95/68/12/391956812.db2.gz	MLOZJRLUNNFSGD-MUWHJKNJSA-N	-1	0	313.364	-0.522	40	0		DBABRM
C[C@@]1(NC(=S)Nc2nc(C(=O)[O-])n[nH]2)CCS(=O)(=O)C1	ZINC000012173810	297918323	/nfs/dbraw/zinc/91/83/23/297918323.db2.gz	QJBLFMAITPAGGW-SECBINFHSA-N	-1	0	319.368	-0.634	40	0		DBABRM
C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001576090	180874778	/nfs/dbraw/zinc/87/47/78/180874778.db2.gz	VWPKWOHWTBYMEQ-MWLCHTKSSA-N	-1	0	310.306	-0.137	40	0		DBABRM
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000002568020	180935843	/nfs/dbraw/zinc/93/58/43/180935843.db2.gz	HQRBWYFVNGVLSK-JGVFFNPUSA-N	-1	0	317.342	-0.266	40	0		DBABRM
CC(=O)CC(=O)NCCCC[C@@H](NC(=O)CC(C)=O)C(=O)[O-]	ZINC000005631647	181266089	/nfs/dbraw/zinc/26/60/89/181266089.db2.gz	IRQVCHLJKOPCCZ-LLVKDONJSA-N	-1	0	314.338	-0.200	40	0		DBABRM
COCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000217457959	201517911	/nfs/dbraw/zinc/51/79/11/201517911.db2.gz	ILMFRMOVXAGTCY-UHFFFAOYSA-N	-1	0	318.351	-0.286	40	0		DBABRM
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)CCC(=O)[O-])cn1	ZINC000096246053	193598294	/nfs/dbraw/zinc/59/82/94/193598294.db2.gz	HCYFFZSNKCZPES-WDEREUQCSA-N	-1	0	306.322	-0.009	40	0		DBABRM
COc1n[nH]c2nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12	ZINC000089223122	374785967	/nfs/dbraw/zinc/78/59/67/374785967.db2.gz	VLIBBJIJIZBZOO-UHFFFAOYSA-N	-1	0	306.325	-0.832	40	0		DBABRM
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605475	375416529	/nfs/dbraw/zinc/41/65/29/375416529.db2.gz	YSWHPLCDIMUKFE-GHMZBOCLSA-N	-1	0	310.306	-0.304	40	0	endogenous,in-man	DBABRM
COCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)[O-]	ZINC000217589843	376592461	/nfs/dbraw/zinc/59/24/61/376592461.db2.gz	SACKLNYXMISYJV-UHFFFAOYSA-N	-1	0	318.351	-0.286	40	0		DBABRM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCN(C)C)s1	ZINC000223160179	376722818	/nfs/dbraw/zinc/72/28/18/376722818.db2.gz	UJHMQIGRSFJBGX-UHFFFAOYSA-N	-1	0	321.428	-0.028	40	0		DBABRM
CC(C)Cn1c(=O)[nH]c(C(=O)[O-])c(CN2CCOCC2)c1=O	ZINC000222653340	376710677	/nfs/dbraw/zinc/71/06/77/376710677.db2.gz	QLEZDWTUWRQFHD-UHFFFAOYSA-N	-1	0	311.338	-0.277	40	0		DBABRM
COc1cncc(S(=O)(=O)N2CCO[C@H](C)[C@H]2C(=O)[O-])c1	ZINC000542841039	381402300	/nfs/dbraw/zinc/40/23/00/381402300.db2.gz	CIGTVLCWHGMLMW-KCJUWKMLSA-N	-1	0	316.335	-0.047	40	0		DBABRM
C[C@H](NC(=O)CNC(=O)c1cnc2ccccc2n1)C(=O)[O-]	ZINC000001703490	382299712	/nfs/dbraw/zinc/29/97/12/382299712.db2.gz	WWQUJYPWBWCTNM-QMMMGPOBSA-N	-1	0	302.290	-0.051	40	0		DBABRM
CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](C)[C@H](OC)[C@@H]1OC	ZINC000022060091	382614462	/nfs/dbraw/zinc/61/44/62/382614462.db2.gz	LZNLZLMVNMSUKB-CVPUBMOQSA-N	-1	0	300.329	-0.157	40	0		DBABRM
O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@H](O)[C@H]4O)c1	ZINC000016399241	304261180	/nfs/dbraw/zinc/26/11/80/304261180.db2.gz	AVFRBVPLNNJIIL-ISFYIQIJSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H](O)[C@H]3O	ZINC000016449364	392799204	/nfs/dbraw/zinc/79/92/04/392799204.db2.gz	ZCVZLFODMQEZFF-IDVBIJSJSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=c1c([O-])nnc2n1C[C@]1(CCN(Cc3ccccn3)C1)OC2	ZINC000306131731	231087017	/nfs/dbraw/zinc/08/70/17/231087017.db2.gz	KNYZXMJATBFOLX-OAHLLOKOSA-N	-1	0	315.333	-0.499	40	0		DBABRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccccc2)s1	ZINC000004194731	181084016	/nfs/dbraw/zinc/08/40/16/181084016.db2.gz	PWDGTQXZLNDOKS-UHFFFAOYSA-N	-1	0	320.377	-0.014	40	0	in-vivo	DBABRM
C[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)NCC(=O)[O-]	ZINC000017020777	182068474	/nfs/dbraw/zinc/06/84/74/182068474.db2.gz	SFWVRZIWWMIATH-MRVPVSSYSA-N	-1	0	302.290	-0.051	40	0		DBABRM
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc([O-])cc(=O)[nH]1	ZINC000036615464	374370935	/nfs/dbraw/zinc/37/09/35/374370935.db2.gz	GPDCPRSLJIKYOD-UHFFFAOYSA-N	-1	0	312.307	-0.039	40	0		DBABRM
O=C([O-])[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	ZINC000226859969	304188047	/nfs/dbraw/zinc/18/80/47/304188047.db2.gz	HATUGXHNNNYEEZ-SNVBAGLBSA-N	-1	0	324.314	-0.192	40	0		DBABRM
C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000001576089	375415012	/nfs/dbraw/zinc/41/50/12/375415012.db2.gz	VWPKWOHWTBYMEQ-GXSJLCMTSA-N	-1	0	310.306	-0.137	40	0		DBABRM
Cn1ncc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(N)=O	ZINC000036610914	182828007	/nfs/dbraw/zinc/82/80/07/182828007.db2.gz	WTDDCBZDVCZMNA-KKHAAJSZSA-N	-1	0	304.306	-0.020	40	0		DBABRM
COc1ccc(CCC(=O)[O-])cc1S(=O)(=O)NCCO	ZINC000096509649	378435566	/nfs/dbraw/zinc/43/55/66/378435566.db2.gz	MZUOCXOXMDXYFT-UHFFFAOYSA-N	-1	0	303.336	-0.017	40	0		DBABRM
C[C@@H]1CCN(S(=O)(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])C1	ZINC000547870591	381499525	/nfs/dbraw/zinc/49/95/25/381499525.db2.gz	YXQCBKJMRJVPJP-SCZZXKLOSA-N	-1	0	302.356	-0.418	40	0		DBABRM
O=C([O-])[C@H](Cn1cc(F)c(=O)[nH]c1=O)NC(=O)c1ccco1	ZINC000067896156	382667100	/nfs/dbraw/zinc/66/71/00/382667100.db2.gz	HNAJRRBHEXQWDB-ZETCQYMHSA-N	-1	0	311.225	-0.848	40	0	biogenic,in-vitro	DBABRM
CC1(C)O[C@H]2[C@@H](C(=O)[O-])O[C@@H](n3cnc4c3ncnc4N)[C@H]2O1	ZINC000002955248	382639341	/nfs/dbraw/zinc/63/93/41/382639341.db2.gz	RRTBBKSJPNRFCG-OFHVYEONSA-N	-1	0	321.293	-0.089	40	0		DBABRM
O=C([O-])c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C1=O	ZINC000043753751	304269584	/nfs/dbraw/zinc/26/95/84/304269584.db2.gz	ZCVZLFODMQEZFF-VNRLQFKDSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])[C@@H](O)CNS(=O)(=O)c1cccnc1C(F)(F)F	ZINC000287143449	131265735	/nfs/dbraw/zinc/26/57/35/131265735.db2.gz	HRYRCXJRCZAHFS-YFKPBYRVSA-N	-1	0	314.241	-0.176	40	0		DBABRM
CC[C@H](C)[C@H](C[C@H](O)CC(=O)[O-])O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000035464769	287714964	/nfs/dbraw/zinc/71/49/64/287714964.db2.gz	ZTBNLEYFQBESKP-WEDRTPPESA-N	-1	0	322.354	-0.918	40	0	biogenic,in-vitro	DBABRM
O=C([O-])[C@H](Cc1c[nH]cn1)N[C@@H]1CNN=C1c1ccccn1	ZINC000000031996	563499255	/nfs/dbraw/zinc/49/92/55/563499255.db2.gz	NWCSCKTYKIMEJD-NWDGAFQWSA-N	-1	0	300.322	-0.234	40	0		DBABRM
CN(CC(=O)N1CCC[C@@H](C(=O)[O-])C1)C(=O)[C@H]1COCCO1	ZINC000262214587	671348280	/nfs/dbraw/zinc/34/82/80/671348280.db2.gz	QFEHYYHEFQNYPP-GHMZBOCLSA-N	-1	0	314.338	-0.817	40	0		DBABRM
CC1(C)O[C@@H]2[C@@H](CO)O[C@H](n3ncc(=S)[n-]c3=O)[C@@H]2O1	ZINC000005385565	374273072	/nfs/dbraw/zinc/27/30/72/374273072.db2.gz	YIWSSGLRALYRLG-YYNOVJQHSA-N	-1	0	301.324	-0.289	40	0		DBABRM
O=C([O-])CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000022052067	182306215	/nfs/dbraw/zinc/30/62/15/182306215.db2.gz	CCNCEKNYUXATHY-LAEOZQHASA-N	-1	0	301.368	-0.087	40	0	in-vitro	DBABRM
Cc1ccc(S(=O)(=O)N[C@H](C[NH2+]CC(=O)[O-])C(=O)[O-])cc1	ZINC000017354788	374384600	/nfs/dbraw/zinc/38/46/00/374384600.db2.gz	PLKJHPHPDQHWRG-SNVBAGLBSA-N	-1	0	316.335	-0.599	40	0		DBABRM
Nn1c(Sc2n[nH]c(=O)[n-]c2=O)nnc1-c1ccccc1	ZINC000028284629	374415043	/nfs/dbraw/zinc/41/50/43/374415043.db2.gz	ONDRLMNPMGNYIC-UHFFFAOYSA-N	-1	0	303.307	-0.006	40	0		DBABRM
CS(=O)(=O)c1cnc(N2CCC(C(=O)[O-])CC2)nc1O	ZINC000096516165	374640083	/nfs/dbraw/zinc/64/00/83/374640083.db2.gz	IIJGNLSQUCPZFG-UHFFFAOYSA-N	-1	0	301.324	-0.113	40	0		DBABRM
CS(=O)(=O)c1cnc(N2CCC[C@H](C(=O)[O-])C2)nc1O	ZINC000096516166	374641147	/nfs/dbraw/zinc/64/11/47/374641147.db2.gz	HPWGLJNIZYQQCE-ZETCQYMHSA-N	-1	0	301.324	-0.113	40	0		DBABRM
CCCCn1c(=O)[nH]c(C(=O)[O-])c(CN2CCOCC2)c1=O	ZINC000222652898	376709293	/nfs/dbraw/zinc/70/92/93/376709293.db2.gz	QXEJGNCPAXIDLG-UHFFFAOYSA-N	-1	0	311.338	-0.133	40	0		DBABRM
COCC(=O)N[C@@H]1CN(Cc2cccc(C(=O)[O-])c2)C[C@H]1O	ZINC000257251802	377241858	/nfs/dbraw/zinc/24/18/58/377241858.db2.gz	JSHSKPSLGZYTEV-CHWSQXEVSA-N	-1	0	308.334	-0.308	40	0		DBABRM
O=c1[n-]c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1	ZINC000255189002	382497132	/nfs/dbraw/zinc/49/71/32/382497132.db2.gz	NBIBPPMKZHCBRW-UHFFFAOYSA-N	-1	0	303.683	-0.060	40	0		DBABRM
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218135231	382643511	/nfs/dbraw/zinc/64/35/11/382643511.db2.gz	HBZDPKUYDPEFAQ-GMXVVIOVSA-N	-1	0	314.315	-0.011	40	0		DBABRM
O=C([O-])[C@H](Cn1cc(Cl)c(=O)[nH]c1=O)NC(=O)C1CC1	ZINC000067896068	382667113	/nfs/dbraw/zinc/66/71/13/382667113.db2.gz	ITJRUSSWZGONQB-ZETCQYMHSA-N	-1	0	301.686	-0.831	40	0	biogenic,in-vitro	DBABRM
O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)cc1	ZINC000043753755	304246334	/nfs/dbraw/zinc/24/63/34/304246334.db2.gz	SILMRXCWZDWYNF-FQIARQCESA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])c1cccc(S(=O)(=O)N2CCS(=O)(=O)CC2)c1	ZINC000000806164	304265126	/nfs/dbraw/zinc/26/51/26/304265126.db2.gz	VTXNDQADAZJKIW-UHFFFAOYSA-N	-1	0	319.360	-0.196	40	0		DBABRM
O=C([O-])c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H](O)[C@@H]3O	ZINC000016449362	392798849	/nfs/dbraw/zinc/79/88/49/392798849.db2.gz	ZCVZLFODMQEZFF-ILBZDFCWSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C(Cc1nn2c([n-]1)nc1c(c2=O)CCCC1)N1CCOCC1	ZINC000016138112	392798932	/nfs/dbraw/zinc/79/89/32/392798932.db2.gz	FYGLKOSYBBOSSP-UHFFFAOYSA-N	-1	0	317.349	-0.302	40	0		DBABRM
CCS[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000004994337	286722076	/nfs/dbraw/zinc/72/20/76/286722076.db2.gz	IQEQVFXEZMBRJQ-IMFYSGRJSA-N	-1	0	319.301	-0.774	40	0		DBABRM
CC(=O)N[C@@H]1CN(Cc2ccc(OCC(=O)[O-])cc2)C[C@H]1O	ZINC000257278319	278150584	/nfs/dbraw/zinc/15/05/84/278150584.db2.gz	OBTIVPMOKYEQDP-ZIAGYGMSSA-N	-1	0	308.334	-0.169	40	0		DBABRM
NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]	ZINC000016429097	331567071	/nfs/dbraw/zinc/56/70/71/331567071.db2.gz	IGIQLPOVKCJXHN-MRVPVSSYSA-N	-1	0	306.727	-0.053	40	0		DBABRM
CN(CC(=O)N1CCC[C@H](C(=O)[O-])C1)C(=O)[C@H]1COCCO1	ZINC000262214594	671348324	/nfs/dbraw/zinc/34/83/24/671348324.db2.gz	QFEHYYHEFQNYPP-WDEREUQCSA-N	-1	0	314.338	-0.817	40	0		DBABRM
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CO)C(=O)[O-])cc1	ZINC000004996507	181187229	/nfs/dbraw/zinc/18/72/29/181187229.db2.gz	ORVJASHGTGNBIK-SNVBAGLBSA-N	-1	0	302.308	-0.631	40	0		DBABRM
O=C([O-])[C@H]1CC(=O)Nc2nc(N3CCSCC3)[nH]c(=O)c21	ZINC000040175463	304174678	/nfs/dbraw/zinc/17/46/78/304174678.db2.gz	QYJGMBOUWOUTNH-LURJTMIESA-N	-1	0	310.335	-0.167	40	0		DBABRM
CC[C@H](C)[C@@H](C[C@H](O)CC(=O)[O-])O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000035464763	374268960	/nfs/dbraw/zinc/26/89/60/374268960.db2.gz	ZTBNLEYFQBESKP-FQEZBEIASA-N	-1	0	322.354	-0.918	40	0	biogenic,in-vitro	DBABRM
NC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]	ZINC000016429100	374380821	/nfs/dbraw/zinc/38/08/21/374380821.db2.gz	IGIQLPOVKCJXHN-QMMMGPOBSA-N	-1	0	306.727	-0.053	40	0		DBABRM
O=C([O-])c1cc(S(=O)(=O)NCCCO)ccc1NCCO	ZINC000217593365	376592201	/nfs/dbraw/zinc/59/22/01/376592201.db2.gz	MXCOGKODYZSUHK-UHFFFAOYSA-N	-1	0	318.351	-0.550	40	0		DBABRM
Cc1ccc(S(=O)(=O)N[C@H](CNC(N)=O)C(=O)[O-])cc1	ZINC000002031707	381064793	/nfs/dbraw/zinc/06/47/93/381064793.db2.gz	LCZLWCJYNPNMDN-SECBINFHSA-N	-1	0	301.324	-0.605	40	0	in-vitro	DBABRM
C[C@H]1CCN(S(=O)(=O)N[C@H](Cc2c[nH]cn2)C(=O)[O-])C1	ZINC000547558561	381484984	/nfs/dbraw/zinc/48/49/84/381484984.db2.gz	YXQCBKJMRJVPJP-WCBMZHEXSA-N	-1	0	302.356	-0.418	40	0		DBABRM
CC/C=C\C[C@@H](CC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514288019	257216046	/nfs/dbraw/zinc/21/60/46/257216046.db2.gz	KASAEGRSKHTUII-NUBNADBCSA-N	-1	0	320.338	-0.998	40	0	biogenic,in-vitro	DBABRM
O=C([O-])[C@@H]1[C@@H](C(=O)NCCCN2CCOCC2)[C@H]2C=C[C@@H]1O2	ZINC000004162734	181080143	/nfs/dbraw/zinc/08/01/43/181080143.db2.gz	OPQPMVOMQCIOLA-VOAKCMCISA-N	-1	0	310.350	-0.521	40	0		DBABRM
NC(=O)c1csc([C@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2O)n1	ZINC000005519182	181252513	/nfs/dbraw/zinc/25/25/13/181252513.db2.gz	QBHWWMZXXHSMPP-AXMZGBSTSA-N	-1	0	322.235	-0.441	40	0		DBABRM
NC(=O)c1csc([C@@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)n1	ZINC000005519181	181252644	/nfs/dbraw/zinc/25/26/44/181252644.db2.gz	QBHWWMZXXHSMPP-BNHYGAARSA-N	-1	0	322.235	-0.441	40	0		DBABRM
NC(=O)c1csc(C2OC3CO[P@@](=O)([O-])OC3C2O)n1	ZINC000005519184	181253340	/nfs/dbraw/zinc/25/33/40/181253340.db2.gz	QBHWWMZXXHSMPP-ZTYPAOSTSA-N	-1	0	322.235	-0.441	40	0		DBABRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)C(F)(F)F)s1	ZINC000005579305	181259830	/nfs/dbraw/zinc/25/98/30/181259830.db2.gz	JHGJJWFACYMJQC-UHFFFAOYSA-N	-1	0	312.276	-0.553	40	0		DBABRM
Cc1ccc(S(=O)(=O)[N-]C(=O)n2ccc(=O)[nH]c2=O)cc1	ZINC000006205004	181319008	/nfs/dbraw/zinc/31/90/08/181319008.db2.gz	BGOWPLZISHMCNQ-UHFFFAOYSA-N	-1	0	309.303	-0.208	40	0		DBABRM
CN(C)C(=O)CN1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1	ZINC000257275757	203004445	/nfs/dbraw/zinc/00/44/45/203004445.db2.gz	NQTOCXABAMTDAH-ZIAGYGMSSA-N	-1	0	322.361	-0.174	40	0		DBABRM
COc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1	ZINC000016217299	182037363	/nfs/dbraw/zinc/03/73/63/182037363.db2.gz	YTJWMINQNUOLBQ-VIFPVBQESA-N	-1	0	302.308	-0.698	40	0		DBABRM
Cn1c2nc(Br)n(CC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000000339552	374235840	/nfs/dbraw/zinc/23/58/40/374235840.db2.gz	CEGJNXSAKUJVPT-UHFFFAOYSA-N	-1	0	317.099	-0.719	40	0	biogenic,in-vitro	DBABRM
COc1cc2ncn(CC(=O)NCC(=O)[O-])c(=O)c2cc1OC	ZINC000049467119	374579875	/nfs/dbraw/zinc/57/98/75/374579875.db2.gz	JYAUHMSTTVGKNY-UHFFFAOYSA-N	-1	0	321.289	-0.386	40	0		DBABRM
Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)[N-]C(=O)NC1=O	ZINC000227173511	375091516	/nfs/dbraw/zinc/09/15/16/375091516.db2.gz	MZSSLFVISVXVFZ-UHFFFAOYSA-N	-1	0	315.289	-0.683	40	0		DBABRM
O=C([O-])CNC=c1sc2nc(-c3ccncc3)nn2c1=O	ZINC000256027873	377233575	/nfs/dbraw/zinc/23/35/75/377233575.db2.gz	HTOWUZCIBJJQDI-YVMONPNESA-N	-1	0	303.303	-0.656	40	0		DBABRM
O=C([O-])[C@H]1CC(=O)N(c2ccc(N(CCO)CCO)cc2)C1	ZINC000070461238	378292731	/nfs/dbraw/zinc/29/27/31/378292731.db2.gz	FIZDQMDNRTXQKW-NSHDSACASA-N	-1	0	308.334	-0.085	40	0		DBABRM
C[C@]1(NNc2ccc(C(=O)[O-])cc2)CS(=O)(=O)C[C@H]1O	ZINC000575421008	378629207	/nfs/dbraw/zinc/62/92/07/378629207.db2.gz	LXUPUBJHLLZJKO-PWSUYJOCSA-N	-1	0	300.336	-0.151	40	0		DBABRM
C[C@]1(NNc2ccc(C(=O)[O-])cc2)CS(=O)(=O)C[C@@H]1O	ZINC000575421005	378629872	/nfs/dbraw/zinc/62/98/72/378629872.db2.gz	LXUPUBJHLLZJKO-JQWIXIFHSA-N	-1	0	300.336	-0.151	40	0		DBABRM
N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12	ZINC000098044926	381075318	/nfs/dbraw/zinc/07/53/18/381075318.db2.gz	MLOZJRLUNNFSGD-IMTBSYHQSA-N	-1	0	313.364	-0.522	40	0		DBABRM
COCCN(C)S(=O)(=O)N1CC[C@H](C(=O)[O-])C(F)(F)C1	ZINC000568378526	381757643	/nfs/dbraw/zinc/75/76/43/381757643.db2.gz	LLLJREVHILPAET-MRVPVSSYSA-N	-1	0	316.326	-0.149	40	0		DBABRM
O=C([O-])c1ccccc1N1C(=O)[C@H]2[C@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C1=O	ZINC000043753752	304269628	/nfs/dbraw/zinc/26/96/28/304269628.db2.gz	ZCVZLFODMQEZFF-NHSLTHMSSA-N	-1	0	317.297	-0.138	40	0		DBABRM
NC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1	ZINC000004998009	392659149	/nfs/dbraw/zinc/65/91/49/392659149.db2.gz	LXKPCHCREOTCPU-BJMVGYQFSA-N	-1	0	319.273	-0.472	40	0		DBABRM
CN(C(=O)CCC(=O)[O-])[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	ZINC000257271312	392897596	/nfs/dbraw/zinc/89/75/96/392897596.db2.gz	MXUCJCSIHFBGLF-LALPHHSUSA-N	-1	0	314.382	-0.076	40	0		DBABRM
CN(CC(=O)N1CCC[C@H](C(=O)[O-])C1)C(=O)[C@@H]1COCCO1	ZINC000262214591	671348132	/nfs/dbraw/zinc/34/81/32/671348132.db2.gz	QFEHYYHEFQNYPP-QWRGUYRKSA-N	-1	0	314.338	-0.817	40	0		DBABRM
CS(=O)(=O)N1CCO[C@@H](c2cncc(CCC(=O)[O-])n2)C1	ZINC000072383101	191142018	/nfs/dbraw/zinc/14/20/18/191142018.db2.gz	LEYZLOYZGXXZCO-LLVKDONJSA-N	-1	0	315.351	-0.173	40	0		DBABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)NCCCN1CCOCC1	ZINC000004162731	181080494	/nfs/dbraw/zinc/08/04/94/181080494.db2.gz	OPQPMVOMQCIOLA-XQHKEYJVSA-N	-1	0	310.350	-0.521	40	0		DBABRM
CCN(C[C@]1(C)Cc2c(nc(N)nc2N)O1)C(=O)/C=C/C(=O)[O-]	ZINC000257296497	203020503	/nfs/dbraw/zinc/02/05/03/203020503.db2.gz	RDCPTMNICZUTIT-NNTXTVRGSA-N	-1	0	321.337	-0.176	40	0		DBABRM
COCC(=O)N1C[C@@H](O)[C@H](Oc2ccc(CC(=O)[O-])cc2)C1	ZINC000257278900	203007642	/nfs/dbraw/zinc/00/76/42/203007642.db2.gz	OECRLPNNNGUUPT-CHWSQXEVSA-N	-1	0	309.318	-0.089	40	0		DBABRM
O=C([O-])[C@@]1(CN2C(=O)c3ccccc3C2=O)NCCS1(=O)=O	ZINC000001710391	304163314	/nfs/dbraw/zinc/16/33/14/304163314.db2.gz	UUEDUBJECGVUTD-ZDUSSCGKSA-N	-1	0	324.314	-0.919	40	0	in-vitro	DBABRM
Cn1nccc1[C@H](NS(=O)(=O)C[C@@H]1CCCO1)C(=O)[O-]	ZINC000402650188	374287075	/nfs/dbraw/zinc/28/70/75/374287075.db2.gz	LNZSEQPXNJDFRK-WPRPVWTQSA-N	-1	0	303.340	-0.356	40	0		DBABRM
O=C([O-])C1=NC2=NC(=O)C[C@@H](C(=O)Nc3ccccc3)N2N1	ZINC000038222935	374408875	/nfs/dbraw/zinc/40/88/75/374408875.db2.gz	SHGNOXOESBNDAX-QMMMGPOBSA-N	-1	0	301.262	-0.417	40	0		DBABRM
COC(=O)COc1ccc(S(=O)(=O)[N-]n2cnnc2)cc1	ZINC000027345466	182469625	/nfs/dbraw/zinc/46/96/25/182469625.db2.gz	LDMKKNIGEGZCLD-UHFFFAOYSA-N	-1	0	312.307	-0.238	40	0		DBABRM
Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)CCC(=O)[O-])cn1	ZINC000096246054	374853619	/nfs/dbraw/zinc/85/36/19/374853619.db2.gz	HCYFFZSNKCZPES-MNOVXSKESA-N	-1	0	306.322	-0.009	40	0		DBABRM
O=C([O-])c1ccc(NCCCO)c(S(=O)(=O)NCCO)c1	ZINC000217457864	376590455	/nfs/dbraw/zinc/59/04/55/376590455.db2.gz	SNLNHSCQAKSEBJ-UHFFFAOYSA-N	-1	0	318.351	-0.550	40	0		DBABRM
O=C([O-])c1ccc(NCCO)c(S(=O)(=O)NCCO)c1	ZINC000217457760	376591069	/nfs/dbraw/zinc/59/10/69/376591069.db2.gz	DCNUFVNFWMLUAS-UHFFFAOYSA-N	-1	0	304.324	-0.940	40	0		DBABRM
O=C1[N-]S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000004226989	378063915	/nfs/dbraw/zinc/06/39/15/378063915.db2.gz	PAKGPDMGILGSKD-VHSXEESVSA-N	-1	0	316.360	-0.084	40	0		DBABRM
CCc1cn(C[C@H](NC(=O)C2CCC2)C(=O)[O-])c(=O)[nH]c1=O	ZINC000067896117	184490190	/nfs/dbraw/zinc/49/01/90/184490190.db2.gz	MBQKKOZXJSOKNT-JTQLQIEISA-N	-1	0	309.322	-0.532	40	0	biogenic,in-vitro	DBABRM
O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@H](O)[C@H]4O)cc1	ZINC000016401111	304246519	/nfs/dbraw/zinc/24/65/19/304246519.db2.gz	SILMRXCWZDWYNF-ISFYIQIJSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)cc1	ZINC000043753756	304246576	/nfs/dbraw/zinc/24/65/76/304246576.db2.gz	SILMRXCWZDWYNF-FRTGSEIKSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]3C2=O)[C@H](O)[C@@H]4O)c1	ZINC000016399240	304261032	/nfs/dbraw/zinc/26/10/32/304261032.db2.gz	AVFRBVPLNNJIIL-KALVJPODSA-N	-1	0	317.297	-0.138	40	0		DBABRM
CC1(C)O[C@@H]2[C@@H](O1)[C@@H](CO)O[C@@H]2n1ncc(=S)[n-]c1=O	ZINC000005385566	281418057	/nfs/dbraw/zinc/41/80/57/281418057.db2.gz	YIWSSGLRALYRLG-JYFAAPFMSA-N	-1	0	301.324	-0.289	40	0		DBABRM
COCCN(C)S(=O)(=O)N1CC[C@@H](C(=O)[O-])C(F)(F)C1	ZINC000568378527	341668960	/nfs/dbraw/zinc/66/89/60/341668960.db2.gz	LLLJREVHILPAET-QMMMGPOBSA-N	-1	0	316.326	-0.149	40	0		DBABRM
O=C([O-])[C@H]1[C@@H](C(=O)NCCCN2CCOCC2)[C@H]2C=C[C@@H]1O2	ZINC000225752535	201742397	/nfs/dbraw/zinc/74/23/97/201742397.db2.gz	OPQPMVOMQCIOLA-MROQNXINSA-N	-1	0	310.350	-0.521	40	0		DBABRM
O=C([O-])CCC(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	ZINC000257324058	304045391	/nfs/dbraw/zinc/04/53/91/304045391.db2.gz	WMYLAXUMEDWSRU-JTNHKYCSSA-N	-1	0	300.355	-0.418	40	0		DBABRM
COc1ccc(S(=O)(=O)N[C@H](CC(N)=O)C(=O)[O-])cc1	ZINC000016217301	182036852	/nfs/dbraw/zinc/03/68/52/182036852.db2.gz	YTJWMINQNUOLBQ-SECBINFHSA-N	-1	0	302.308	-0.698	40	0		DBABRM
CC1(C)O[C@@H]2[C@@H](O1)[C@H](CO)O[C@@H]2n1ncc(=S)[n-]c1=O	ZINC000005385564	374273085	/nfs/dbraw/zinc/27/30/85/374273085.db2.gz	YIWSSGLRALYRLG-DBNIFQIXSA-N	-1	0	301.324	-0.289	40	0		DBABRM
Cn1cccc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)c1=O	ZINC000096516500	374640751	/nfs/dbraw/zinc/64/07/51/374640751.db2.gz	WWVVMNKMGDTERX-SECBINFHSA-N	-1	0	300.336	-0.129	40	0		DBABRM
CCOC(=O)c1cnc(-n2[n-]c(C)c(CCO)c2=O)[nH]c1=O	ZINC000102983185	374898289	/nfs/dbraw/zinc/89/82/89/374898289.db2.gz	AKRFYZVELKSJFF-UHFFFAOYSA-N	-1	0	308.294	-0.319	40	0		DBABRM
COCCNS(=O)(=O)c1ccc(NCCO)c(C(=O)[O-])c1	ZINC000217597110	376592523	/nfs/dbraw/zinc/59/25/23/376592523.db2.gz	PXOLTPFRFIENGG-UHFFFAOYSA-N	-1	0	318.351	-0.286	40	0		DBABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]CCN(C)C)s1	ZINC000224951670	376751490	/nfs/dbraw/zinc/75/14/90/376751490.db2.gz	BWRIWXDHKSPCHH-UHFFFAOYSA-N	-1	0	307.401	-0.274	40	0		DBABRM
CCc1cn(C[C@H](NC(=O)C(C)(C)C)C(=O)[O-])c(=O)[nH]c1=O	ZINC000067896114	184490186	/nfs/dbraw/zinc/49/01/86/184490186.db2.gz	VUENIEOTWLLBBP-VIFPVBQESA-N	-1	0	311.338	-0.286	40	0	biogenic,in-vitro	DBABRM
O=C([O-])[C@H](Cn1ccc(=O)[nH]c1=O)NC(=O)C1CCCCC1	ZINC000067896217	382667480	/nfs/dbraw/zinc/66/74/80/382667480.db2.gz	UKYHNLMFXHXTCD-JTQLQIEISA-N	-1	0	309.322	-0.314	40	0	biogenic,in-vitro	DBABRM
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218135149	257130912	/nfs/dbraw/zinc/13/09/12/257130912.db2.gz	HBZDPKUYDPEFAQ-DMDPSCGWSA-N	-1	0	314.315	-0.011	40	0		DBABRM
Cc1cn(C[C@H](NC(=O)C2CCCC2)C(=O)[O-])c(=O)[nH]c1=O	ZINC000067896040	257215122	/nfs/dbraw/zinc/21/51/22/257215122.db2.gz	JUPNUGHOUVQBNA-JTQLQIEISA-N	-1	0	309.322	-0.395	40	0	biogenic,in-vitro	DBABRM
O=C([O-])c1cccn(CCS(=O)(=O)N2CCOCC2)c1=O	ZINC000225792286	563505996	/nfs/dbraw/zinc/50/59/96/563505996.db2.gz	OOMGYEUFSCWFKD-UHFFFAOYSA-N	-1	0	316.335	-0.792	40	0		DBABRM
O=c1c([O-])nnc2n1C[C@@]1(CCN(Cc3ccccn3)C1)OC2	ZINC000306131730	231087498	/nfs/dbraw/zinc/08/74/98/231087498.db2.gz	KNYZXMJATBFOLX-HNNXBMFYSA-N	-1	0	315.333	-0.499	40	0		DBABRM
O=c1c([O-])nnc2n1C[C@@]1(CCN(Cc3ccoc3)C1)OC2	ZINC000306136798	231090434	/nfs/dbraw/zinc/09/04/34/231090434.db2.gz	QDMYLVOAIJQSEB-AWEZNQCLSA-N	-1	0	304.306	-0.301	40	0		DBABRM
O=c1c([O-])nnc2n1C[C@@]1(CCN(Cc3nccs3)C1)OC2	ZINC000306141557	231091160	/nfs/dbraw/zinc/09/11/60/231091160.db2.gz	WAMRIJNREBZZHM-ZDUSSCGKSA-N	-1	0	321.362	-0.437	40	0		DBABRM
NC(=O)c1csc([C@H]2O[C@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)n1	ZINC000005519179	181252475	/nfs/dbraw/zinc/25/24/75/181252475.db2.gz	QBHWWMZXXHSMPP-VZFHVOOUSA-N	-1	0	322.235	-0.441	40	0		DBABRM
COC(=O)CC(=Nc1ccccc1C(=O)[O-])C(=O)NCCO	ZINC000021946264	182299448	/nfs/dbraw/zinc/29/94/48/182299448.db2.gz	ZJDCUANRDXJUBJ-FLIBITNWSA-N	-1	0	308.290	-0.038	40	0		DBABRM
Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3C(=O)CCC(=O)[O-])cn1	ZINC000096246055	374853589	/nfs/dbraw/zinc/85/35/89/374853589.db2.gz	HCYFFZSNKCZPES-QWRGUYRKSA-N	-1	0	306.322	-0.009	40	0		DBABRM
O=C([O-])CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	ZINC000226859825	375089466	/nfs/dbraw/zinc/08/94/66/375089466.db2.gz	DNHJQFCWIYYWHX-UHFFFAOYSA-N	-1	0	312.303	-0.287	40	0		DBABRM
O=C([O-])[C@@H]1CC(=O)N(c2ccc(N(CCO)CCO)cc2)C1	ZINC000070461237	378293739	/nfs/dbraw/zinc/29/37/39/378293739.db2.gz	FIZDQMDNRTXQKW-LLVKDONJSA-N	-1	0	308.334	-0.085	40	0		DBABRM
NC(=O)N(CCC(=O)[O-])C(=O)CNC(=O)/C=C/c1ccco1	ZINC000002560891	378619753	/nfs/dbraw/zinc/61/97/53/378619753.db2.gz	BCFHWCIKUREZJQ-ONEGZZNKSA-N	-1	0	309.278	-0.209	40	0		DBABRM
O=C([O-])c1cccn(CCS(=O)(=O)N2CCCC2)c1=O	ZINC000225792068	382617230	/nfs/dbraw/zinc/61/72/30/382617230.db2.gz	CSRXLAVODVMINF-UHFFFAOYSA-N	-1	0	300.336	-0.028	40	0		DBABRM
CC[C@H](C)[C@@H](C[C@@H](O)CC(=O)[O-])O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000031167794	382642541	/nfs/dbraw/zinc/64/25/41/382642541.db2.gz	ZTBNLEYFQBESKP-CQXLFCRXSA-N	-1	0	322.354	-0.918	40	0	biogenic,in-vitro	DBABRM
O=C([O-])[C@H](Cn1cc(F)c(=O)[nH]c1=O)NC(=O)C1CCCC1	ZINC000067896172	382667567	/nfs/dbraw/zinc/66/75/67/382667567.db2.gz	NBBGWMSKYJQBHQ-VIFPVBQESA-N	-1	0	313.285	-0.565	40	0	biogenic,in-vitro	DBABRM
CC/C=C\C[C@H](CC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514288021	257216453	/nfs/dbraw/zinc/21/64/53/257216453.db2.gz	KASAEGRSKHTUII-QTIIHNBJSA-N	-1	0	320.338	-0.998	40	0	biogenic,in-vitro	DBABRM
CSc1nn2c([n-]1)nc(CSc1nnnn1C)cc2=O	ZINC000100071850	392626542	/nfs/dbraw/zinc/62/65/42/392626542.db2.gz	DOXXZKLOUJFGEY-UHFFFAOYSA-N	-1	0	310.368	-0.045	40	0		DBABRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001605476	303448459	/nfs/dbraw/zinc/44/84/59/303448459.db2.gz	YSWHPLCDIMUKFE-QWRGUYRKSA-N	-1	0	310.306	-0.304	40	0	endogenous,in-man	DBABRM
CCS[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1[N-]C(=O)C(F)(F)F	ZINC000004994336	181186876	/nfs/dbraw/zinc/18/68/76/181186876.db2.gz	IQEQVFXEZMBRJQ-HEIBUPTGSA-N	-1	0	319.301	-0.774	40	0		DBABRM
COCC[N-]S(=O)(=O)c1c(C)nc2sccn2c1=O	ZINC000006859763	181398638	/nfs/dbraw/zinc/39/86/38/181398638.db2.gz	HYUQIDNOGYCKCZ-UHFFFAOYSA-N	-1	0	303.365	-0.011	40	0		DBABRM
O=C([O-])c1ccc2c(c1)[nH]c(=O)n(CCN1CCOCC1)c2=O	ZINC000070460613	374478256	/nfs/dbraw/zinc/47/82/56/374478256.db2.gz	ZWSBLVLVRWDROI-UHFFFAOYSA-N	-1	0	319.317	-0.280	40	0		DBABRM
CS(=O)(=O)N1CCC(c2ncc(C(=O)[O-])c(=O)[nH]2)CC1	ZINC000224968276	376752469	/nfs/dbraw/zinc/75/24/69/376752469.db2.gz	IRQONTKNLYVLLS-UHFFFAOYSA-N	-1	0	301.324	-0.393	40	0		DBABRM
O=C([O-])COc1ccccc1CN1C[C@@H]2NC(=O)CO[C@H]2C1	ZINC000257216840	377234568	/nfs/dbraw/zinc/23/45/68/377234568.db2.gz	CWHWJLHAALESLH-AAEUAGOBSA-N	-1	0	306.318	-0.151	40	0		DBABRM
O=C([O-])CCC(=O)NC[C@]1(O)CCCN(c2ncccn2)C1	ZINC000257239620	377238062	/nfs/dbraw/zinc/23/80/62/377238062.db2.gz	HQDKJDIPKAACFJ-CQSZACIVSA-N	-1	0	308.338	-0.211	40	0		DBABRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)NCCCN1CCCC1=O	ZINC000035907737	304210052	/nfs/dbraw/zinc/21/00/52/304210052.db2.gz	LDUVVSZUEINDHN-DNIRFERGSA-N	-1	0	308.334	-0.231	40	0		DBABRM
C[C@@]1(NNc2ccc(C(=O)[O-])cc2)CS(=O)(=O)C[C@@H]1O	ZINC000575420993	378630053	/nfs/dbraw/zinc/63/00/53/378630053.db2.gz	LXUPUBJHLLZJKO-CMPLNLGQSA-N	-1	0	300.336	-0.151	40	0		DBABRM
C[C@@H]1CCN(S(=O)(=O)N[C@H](Cc2c[nH]cn2)C(=O)[O-])C1	ZINC000547558560	381485268	/nfs/dbraw/zinc/48/52/68/381485268.db2.gz	YXQCBKJMRJVPJP-PSASIEDQSA-N	-1	0	302.356	-0.418	40	0		DBABRM
O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	ZINC000226859964	382637424	/nfs/dbraw/zinc/63/74/24/382637424.db2.gz	HATUGXHNNNYEEZ-JTQLQIEISA-N	-1	0	324.314	-0.192	40	0		DBABRM
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@@H](O)[C@H]4O)[C@@H]3C2=O)cc1	ZINC000004906148	304246562	/nfs/dbraw/zinc/24/65/62/304246562.db2.gz	SILMRXCWZDWYNF-JOGIVDDZSA-N	-1	0	317.297	-0.138	40	0		DBABRM
Cn1c2c(ncn2CCc2n[n-]c(=S)o2)c(=O)n(C)c1=O	ZINC000685936361	544681646	/nfs/dbraw/zinc/68/16/46/544681646.db2.gz	SRLAKZRZNZPOLN-UHFFFAOYSA-N	-1	0	308.323	-0.652	40	0		DBABRM
CC(=O)CC(=O)NCCCC[C@H](NC(=O)CC(C)=O)C(=O)[O-]	ZINC000005631645	181265865	/nfs/dbraw/zinc/26/58/65/181265865.db2.gz	IRQVCHLJKOPCCZ-NSHDSACASA-N	-1	0	314.338	-0.200	40	0		DBABRM
CCN(C[C@@]1(C)Cc2c(nc(N)nc2N)O1)C(=O)/C=C/C(=O)[O-]	ZINC000257296496	203021900	/nfs/dbraw/zinc/02/19/00/203021900.db2.gz	RDCPTMNICZUTIT-ISZGNANSSA-N	-1	0	321.337	-0.176	40	0		DBABRM
Cn1nccc1[C@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)[O-]	ZINC000402650186	374287870	/nfs/dbraw/zinc/28/78/70/374287870.db2.gz	LNZSEQPXNJDFRK-SCZZXKLOSA-N	-1	0	303.340	-0.356	40	0		DBABRM
Cn1cc(N2C(=O)C[C@@H]3[C@H]2CCN3C(=O)CCC(=O)[O-])cn1	ZINC000096246052	374854366	/nfs/dbraw/zinc/85/43/66/374854366.db2.gz	HCYFFZSNKCZPES-GHMZBOCLSA-N	-1	0	306.322	-0.009	40	0		DBABRM
O=C([O-])[C@@H]1[C@@H](C(=O)NCCCN2CCCC2=O)[C@H]2C=C[C@@H]1O2	ZINC000035907738	182790118	/nfs/dbraw/zinc/79/01/18/182790118.db2.gz	LDUVVSZUEINDHN-URBCHYCLSA-N	-1	0	308.334	-0.231	40	0		DBABRM
O=C([O-])[C@H]1[C@@H](C(=O)NCCCN2CCCC2=O)[C@H]2C=C[C@@H]1O2	ZINC000225749753	376767857	/nfs/dbraw/zinc/76/78/57/376767857.db2.gz	LDUVVSZUEINDHN-RSLMWUCJSA-N	-1	0	308.334	-0.231	40	0		DBABRM
Nc1nc2c(c(N)n1)C[C@]1(CCN(C(=O)/C=C/C(=O)[O-])C1)O2	ZINC000257300011	377244611	/nfs/dbraw/zinc/24/46/11/377244611.db2.gz	RSOFAQVJAUVBNV-AORQRIRUSA-N	-1	0	305.294	-0.812	40	0		DBABRM
O=C([O-])[C@H]1CN(S(=O)(=O)c2cccc3c2OCO3)CCO1	ZINC000578116858	381994021	/nfs/dbraw/zinc/99/40/21/381994021.db2.gz	LQYIEFKLWQAMTF-SECBINFHSA-N	-1	0	315.303	-0.111	40	0		DBABRM
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218135059	382643447	/nfs/dbraw/zinc/64/34/47/382643447.db2.gz	HBZDPKUYDPEFAQ-NTZNESFSSA-N	-1	0	314.315	-0.011	40	0		DBABRM
O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H](O)[C@@H]4O)[C@@H]3C2=O)cc1	ZINC000005569557	304246559	/nfs/dbraw/zinc/24/65/59/304246559.db2.gz	SILMRXCWZDWYNF-BCFCROPCSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H](O)[C@@H]4O)[C@@H]3C2=O)cc1	ZINC000005569558	304246365	/nfs/dbraw/zinc/24/63/65/304246365.db2.gz	SILMRXCWZDWYNF-XALSLBCYSA-N	-1	0	317.297	-0.138	40	0		DBABRM
CC1(C)O[C@H]2[C@@H](O1)[C@@H](n1ncc(=S)[n-]c1=O)O[C@H]2CO	ZINC000005385563	181237465	/nfs/dbraw/zinc/23/74/65/181237465.db2.gz	YIWSSGLRALYRLG-HKVUECMASA-N	-1	0	301.324	-0.289	40	0		DBABRM
NC(=O)CC[C@H](NC(=O)CNC(=O)Nc1ccccc1)C(=O)[O-]	ZINC000005947368	181299079	/nfs/dbraw/zinc/29/90/79/181299079.db2.gz	ACNRMHXPWHGXLM-JTQLQIEISA-N	-1	0	322.321	-0.357	40	0		DBABRM
CC(=O)N[C@@H]1CN(Cc2ccccc2OCC(=O)[O-])C[C@H]1O	ZINC000257308060	203031797	/nfs/dbraw/zinc/03/17/97/203031797.db2.gz	TVGMLOZPFJVEAF-CHWSQXEVSA-N	-1	0	308.334	-0.169	40	0		DBABRM
O=C([O-])[C@@H](Cc1c[nH]cn1)N[C@@H]1CNN=C1c1ccccn1	ZINC000004634749	374270034	/nfs/dbraw/zinc/27/00/34/374270034.db2.gz	NWCSCKTYKIMEJD-VXGBXAGGSA-N	-1	0	300.322	-0.234	40	0		DBABRM
O=C(CCN1C(=O)c2ccccc2C1=O)NCS(=O)(=O)[O-]	ZINC000001678918	374242161	/nfs/dbraw/zinc/24/21/61/374242161.db2.gz	KHJQXGSHWKPWJC-UHFFFAOYSA-N	-1	0	312.303	-0.366	40	0		DBABRM
Cc1ccc(S(=O)(=O)N[C@@H](C[NH2+]CC(=O)[O-])C(=O)[O-])cc1	ZINC000001760367	374244403	/nfs/dbraw/zinc/24/44/03/374244403.db2.gz	PLKJHPHPDQHWRG-JTQLQIEISA-N	-1	0	316.335	-0.599	40	0		DBABRM
Cn1nccc1[C@@H](NS(=O)(=O)C[C@H]1CCCO1)C(=O)[O-]	ZINC000402649861	374287065	/nfs/dbraw/zinc/28/70/65/374287065.db2.gz	LNZSEQPXNJDFRK-PSASIEDQSA-N	-1	0	303.340	-0.356	40	0		DBABRM
COCCOCCOCCOCCOCC[P@@](=O)([O-])O	ZINC000230490804	375056553	/nfs/dbraw/zinc/05/65/53/375056553.db2.gz	RCTDZLSRRJVKHJ-UHFFFAOYSA-N	-1	0	316.287	-0.123	40	0		DBABRM
Cc1csc([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n1	ZINC000175564127	375496252	/nfs/dbraw/zinc/49/62/52/375496252.db2.gz	IVDVMXXTCMNJSU-UHFFFAOYSA-N	-1	0	316.364	-0.350	40	0		DBABRM
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cc1	ZINC000003201337	377848405	/nfs/dbraw/zinc/84/84/05/377848405.db2.gz	ZHGRWRHFXFHHCV-WRWORJQWSA-N	-1	0	316.335	-0.243	40	0		DBABRM
O=C([O-])[C@]1(CN2C(=O)c3ccccc3C2=O)NCCS1(=O)=O	ZINC000005047505	304213017	/nfs/dbraw/zinc/21/30/17/304213017.db2.gz	UUEDUBJECGVUTD-CYBMUJFWSA-N	-1	0	324.314	-0.919	40	0	in-vitro	DBABRM
C[C@H](NCc1cnc(N2CCOCC2)nc1)[P@@](=O)([O-])O	ZINC000218772712	382645226	/nfs/dbraw/zinc/64/52/26/382645226.db2.gz	BDYHPJKLAGECPN-SECBINFHSA-N	-1	0	302.271	-0.074	40	0		DBABRM
CCc1cn(C[C@H](NC(=O)C2CCCC2)C(=O)[O-])c(=O)[nH]c1=O	ZINC000067896119	382667091	/nfs/dbraw/zinc/66/70/91/382667091.db2.gz	WCJBVINEJUNDBE-NSHDSACASA-N	-1	0	323.349	-0.141	40	0	biogenic,in-vitro	DBABRM
O=C([O-])[C@H](Cn1ccc(=O)[nH]c1=O)NC(=O)Cc1ccccc1	ZINC000067896227	382667674	/nfs/dbraw/zinc/66/76/74/382667674.db2.gz	VJKNZNSQQDYZLG-NSHDSACASA-N	-1	0	317.301	-0.651	40	0	biogenic,in-vitro	DBABRM
O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)c1	ZINC000043753754	304261206	/nfs/dbraw/zinc/26/12/06/304261206.db2.gz	AVFRBVPLNNJIIL-FRTGSEIKSA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)c1	ZINC000043753753	304261100	/nfs/dbraw/zinc/26/11/00/304261100.db2.gz	AVFRBVPLNNJIIL-FQIARQCESA-N	-1	0	317.297	-0.138	40	0		DBABRM
O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H](O)[C@@H]4O)[C@@H]3C2=O)c1	ZINC000006220737	304261109	/nfs/dbraw/zinc/26/11/09/304261109.db2.gz	AVFRBVPLNNJIIL-BCFCROPCSA-N	-1	0	317.297	-0.138	40	0		DBABRM
Cc1cn([C@H]2C[C@@H]3O[P@@](=O)([O-])OC[C@H]3O2)c(=O)[nH]c1=O	ZINC000038581018	574414410	/nfs/dbraw/zinc/41/44/10/574414410.db2.gz	QSJFDOVQWZVUQG-XLPZGREQSA-N	-1	0	304.195	-0.352	40	0	endogenous,in-man	DBABRM
O=c1c([O-])nnc2n1C[C@]1(CCN(Cc3nccs3)C1)OC2	ZINC000306141556	231091033	/nfs/dbraw/zinc/09/10/33/231091033.db2.gz	WAMRIJNREBZZHM-CYBMUJFWSA-N	-1	0	321.362	-0.437	40	0		DBABRM
CS(=O)(=O)N1CCO[C@H](c2cncc(CCC(=O)[O-])n2)C1	ZINC000072383100	191142405	/nfs/dbraw/zinc/14/24/05/191142405.db2.gz	LEYZLOYZGXXZCO-NSHDSACASA-N	-1	0	315.351	-0.173	40	0		DBABRM
NC(=O)CC[C@@H](NC(=O)CNC(=O)Nc1ccccc1)C(=O)[O-]	ZINC000005947370	181299464	/nfs/dbraw/zinc/29/94/64/181299464.db2.gz	ACNRMHXPWHGXLM-SNVBAGLBSA-N	-1	0	322.321	-0.357	40	0		DBABRM
O=c1cc([O-])nc(NNS(=O)(=O)c2ccc(Cl)cc2)[nH]1	ZINC000001651118	374241390	/nfs/dbraw/zinc/24/13/90/374241390.db2.gz	MSVUIFJLFKHHEV-UHFFFAOYSA-N	-1	0	316.726	-0.475	40	0		DBABRM
Cn1cc(S(=O)(=O)[N-]c2nccs2)c(=O)n(C)c1=O	ZINC000175550717	375495925	/nfs/dbraw/zinc/49/59/25/375495925.db2.gz	CJNTXQKPBRQWNA-UHFFFAOYSA-N	-1	0	302.337	-0.659	40	0		DBABRM
CS(=O)(=O)N1CCC[C@@H](c2ncc(C(=O)[O-])c(=O)[nH]2)C1	ZINC000224968680	376752095	/nfs/dbraw/zinc/75/20/95/376752095.db2.gz	SEYPPSWNUGVSKF-SSDOTTSWSA-N	-1	0	301.324	-0.393	40	0		DBABRM
Nc1nc2c(c(N)n1)C[C@@]1(CCN(C(=O)/C=C/C(=O)[O-])C1)O2	ZINC000257300012	377244137	/nfs/dbraw/zinc/24/41/37/377244137.db2.gz	RSOFAQVJAUVBNV-ZIYVKSGCSA-N	-1	0	305.294	-0.812	40	0		DBABRM
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)cc1	ZINC000003201339	382640437	/nfs/dbraw/zinc/64/04/37/382640437.db2.gz	ZHGRWRHFXFHHCV-RDDDGLTNSA-N	-1	0	316.335	-0.243	40	0		DBABRM
O=C([O-])c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H](O)[C@@H]3O)[C@@H]2C1=O	ZINC000005583833	304269746	/nfs/dbraw/zinc/26/97/46/304269746.db2.gz	ZCVZLFODMQEZFF-HGPWQKRLSA-N	-1	0	317.297	-0.138	40	0		DBABRM
Cc1ccc(S(=O)(=O)N[C@@H](CNC(N)=O)C(=O)[O-])cc1	ZINC000001558331	257130256	/nfs/dbraw/zinc/13/02/56/257130256.db2.gz	LCZLWCJYNPNMDN-VIFPVBQESA-N	-1	0	301.324	-0.605	40	0		DBABRM
C=c1[nH]c(=O)[nH]/c1=C/c1ccc(OCC(=O)[O-])c(OCC)c1	ZINC000111504532	392691473	/nfs/dbraw/zinc/69/14/73/392691473.db2.gz	BWJTUUOSSYNMDU-IZZDOVSWSA-N	-1	0	304.302	-0.196	40	0		DBABRM
CC1(C)O[C@@H]2[C@H](n3cnc4c3ncnc4N)O[C@H](C(=O)[O-])[C@H]2O1	ZINC000005033979	281418774	/nfs/dbraw/zinc/41/87/74/281418774.db2.gz	RRTBBKSJPNRFCG-CIOUSYIGSA-N	-1	0	321.293	-0.089	40	0		DBABRM
Cn1c(=O)n(CC(=O)[O-])c(=O)c2c3c(cnc21)C(=O)CCC3	ZINC000019962340	302893758	/nfs/dbraw/zinc/89/37/58/302893758.db2.gz	DQWNVNAZGIVNIL-UHFFFAOYSA-N	-1	0	303.274	-0.301	40	0		DBABRM
CN(CC(=O)N1CCC[C@@H](C(=O)[O-])C1)C(=O)[C@@H]1COCCO1	ZINC000262214589	671348400	/nfs/dbraw/zinc/34/84/00/671348400.db2.gz	QFEHYYHEFQNYPP-MNOVXSKESA-N	-1	0	314.338	-0.817	40	0		DBABRM
CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](C)[C@H](OC)[C@@H]1OC	ZINC001570005722	1025454851	/nfs/dbraw/zinc/45/48/51/1025454851.db2.gz	LZNLZLMVNMSUKB-FHNUBNKASA-N	-1	0	300.329	-0.157	40	0		DBABRM
O=c1c([O-])nnc2n1C[C@]1(CCN(Cc3ccoc3)C1)OC2	ZINC000306136799	231090064	/nfs/dbraw/zinc/09/00/64/231090064.db2.gz	QDMYLVOAIJQSEB-CQSZACIVSA-N	-1	0	304.306	-0.301	40	0		DBABRM
Cn1c(C(=N)SCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000003954080	181058887	/nfs/dbraw/zinc/05/88/87/181058887.db2.gz	YGNWCFFTUCWYGM-UHFFFAOYSA-N	-1	0	311.323	-0.886	40	0	in-vitro	DBABRM
O=C([O-])CCc1ccc(NC(=O)CN(CCO)CCO)cc1	ZINC000001665879	374241758	/nfs/dbraw/zinc/24/17/58/374241758.db2.gz	FEVPSMDZNPRBDD-UHFFFAOYSA-N	-1	0	310.350	-0.071	40	0		DBABRM
CS(=O)(=O)c1cnc(N2CCC[C@@H](C(=O)[O-])C2)nc1O	ZINC000096516167	374641206	/nfs/dbraw/zinc/64/12/06/374641206.db2.gz	HPWGLJNIZYQQCE-SSDOTTSWSA-N	-1	0	301.324	-0.113	40	0		DBABRM
Cn1cccc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)c1=O	ZINC000096516499	374641342	/nfs/dbraw/zinc/64/13/42/374641342.db2.gz	WWVVMNKMGDTERX-VIFPVBQESA-N	-1	0	300.336	-0.129	40	0		DBABRM
COCCOCCOCCOCCOCCOCC(=O)[O-]	ZINC000060215744	376355673	/nfs/dbraw/zinc/35/56/73/376355673.db2.gz	WJNNCBSSWKTIHI-UHFFFAOYSA-N	-1	0	310.343	-0.200	40	0		DBABRM
O=C([O-])c1cc(S(=O)(=O)NCCO)ccc1NCCO	ZINC000217589614	376593317	/nfs/dbraw/zinc/59/33/17/376593317.db2.gz	GTFPSMDYZPHANG-UHFFFAOYSA-N	-1	0	304.324	-0.940	40	0		DBABRM
N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@@H]12	ZINC000038613490	183004256	/nfs/dbraw/zinc/00/42/56/183004256.db2.gz	MLOZJRLUNNFSGD-RCOVLWMOSA-N	-1	0	313.364	-0.522	40	0		DBABRM
O=C1[N-]S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000004226986	378064407	/nfs/dbraw/zinc/06/44/07/378064407.db2.gz	PAKGPDMGILGSKD-ZJUUUORDSA-N	-1	0	316.360	-0.084	40	0		DBABRM
O=C([O-])c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1O	ZINC000001603961	378471769	/nfs/dbraw/zinc/47/17/69/378471769.db2.gz	CSMIMYLGRREXAC-UHFFFAOYSA-N	-1	0	305.246	-0.421	40	0	in-vitro	DBABRM
C[C@H]1CCN(S(=O)(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])C1	ZINC000547870599	381500706	/nfs/dbraw/zinc/50/07/06/381500706.db2.gz	YXQCBKJMRJVPJP-WPRPVWTQSA-N	-1	0	302.356	-0.418	40	0		DBABRM
O=C([O-])[C@@H]1CN(S(=O)(=O)c2cccc3c2OCO3)CCO1	ZINC000578116859	381992292	/nfs/dbraw/zinc/99/22/92/381992292.db2.gz	LQYIEFKLWQAMTF-VIFPVBQESA-N	-1	0	315.303	-0.111	40	0		DBABRM
CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H](C)[C@H](OC)[C@@H]1OC	ZINC000022060083	382614413	/nfs/dbraw/zinc/61/44/13/382614413.db2.gz	LZNLZLMVNMSUKB-BQHMLIOBSA-N	-1	0	300.329	-0.157	40	0		DBABRM
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CO)C(=O)[O-]	ZINC000218134979	257131108	/nfs/dbraw/zinc/13/11/08/257131108.db2.gz	HBZDPKUYDPEFAQ-NQBHXWOUSA-N	-1	0	314.315	-0.011	40	0		DBABRM
O=C1[N-]S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000004226987	392977194	/nfs/dbraw/zinc/97/71/94/392977194.db2.gz	PAKGPDMGILGSKD-UWVGGRQHSA-N	-1	0	316.360	-0.084	40	0		DBABRM
NS(=O)(=O)c1ccc(N2C(=O)N[C@@H](CC(=O)[O-])C2=O)cc1	ZINC000218710754	393022316	/nfs/dbraw/zinc/02/23/16/393022316.db2.gz	DSXJZXLIEWARRQ-QMMMGPOBSA-N	-1	0	313.291	-0.767	40	0		DBABRM
C[C@]1(NC(=S)Nc2nc(C(=O)[O-])n[nH]2)CCS(=O)(=O)C1	ZINC000012173813	300833506	/nfs/dbraw/zinc/83/35/06/300833506.db2.gz	QJBLFMAITPAGGW-VIFPVBQESA-N	-1	0	319.368	-0.634	40	0		DBABRM
Cn1ncc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(N)=O	ZINC000036610913	518195775	/nfs/dbraw/zinc/19/57/75/518195775.db2.gz	WTDDCBZDVCZMNA-KDDQHCCQSA-N	-1	0	304.306	-0.020	40	0		DBABRM