smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(/C(=N/OCC(=O)[O-])C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2COC(=O)CNC(=O)c2ccc([O-])c(O)c2)cs1	ZINC000009085747	561708764	/nfs/dbraw/zinc/70/87/64/561708764.db2.gz	LRXQIJIJIHYARY-DSCAHWEDSA-N	-3	3	616.543	-2.587	1	30		KAEFHL
NS(=O)(=O)CC[C@H]([NH3+])[C@@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013531823	561717654	/nfs/dbraw/zinc/71/76/54/561717654.db2.gz	PWJMAUQVPJPRBA-PWNZVWSESA-N	-2	3	506.559	-2.232	1	30		KAEFHL
NS(=O)(=O)CC[C@@H]([NH3+])[C@@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013531826	561717623	/nfs/dbraw/zinc/71/76/23/561717623.db2.gz	PWJMAUQVPJPRBA-UKTARXLSSA-N	-2	3	506.559	-2.232	1	30		KAEFHL
NS(=O)(=O)CC[C@H]([NH3+])[C@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013531828	561717590	/nfs/dbraw/zinc/71/75/90/561717590.db2.gz	PWJMAUQVPJPRBA-ABHRYQDASA-N	-2	3	506.559	-2.232	1	30		KAEFHL
NS(=O)(=O)CC[C@@H]([NH3+])[C@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013531831	561717638	/nfs/dbraw/zinc/71/76/38/561717638.db2.gz	PWJMAUQVPJPRBA-OSFYFWSMSA-N	-2	3	506.559	-2.232	1	30		KAEFHL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013531863	561717588	/nfs/dbraw/zinc/71/75/88/561717588.db2.gz	YPFPFSCNQTZCOE-UKTARXLSSA-N	-3	3	507.543	-1.633	1	30		KAEFHL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013802995	561730941	/nfs/dbraw/zinc/73/09/41/561730941.db2.gz	YPFPFSCNQTZCOE-OSFYFWSMSA-N	-3	3	507.543	-1.633	1	30		KAEFHL
CC(C)[C@@H]1OC(=O)[C@@H](C)N([O-])C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N([O-])C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@@H](C)O	ZINC000025984935	561764148	/nfs/dbraw/zinc/76/41/48/561764148.db2.gz	FXPVPTMLNSYZMV-VHRKQUMOSA-N	-2	3	656.694	-3.247	1	30		KAEFHL
CC(C)[C@@H]1OC(=O)[C@@H](C)N([O-])C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@H](C)N([O-])C(=O)[C@H]2CCCNN2C(=O)[C@H]1NC(=O)[C@H](C)O	ZINC000025984941	561764153	/nfs/dbraw/zinc/76/41/53/561764153.db2.gz	FXPVPTMLNSYZMV-TYINLYHXSA-N	-2	3	656.694	-3.247	1	30		KAEFHL
CC(=O)C(=O)N[C@@H]1C(=O)N2NCCC[C@@H]2C(=O)N([O-])[C@@H](C)C(=O)NCC(=O)N2NCCC[C@H]2C(=O)N([O-])[C@H](C)C(=O)O[C@H]1C(C)C	ZINC000025985868	561764273	/nfs/dbraw/zinc/76/42/73/561764273.db2.gz	LRHVIXOCGYVNOW-AILWYZJWSA-N	-2	3	654.678	-3.038	1	30		KAEFHL
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-])C(=O)N[C@H](CC(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-]	ZINC000026247974	561773588	/nfs/dbraw/zinc/77/35/88/561773588.db2.gz	VOOPISUFJXINNB-KPYNIODISA-N	-3	3	691.761	-3.318	1	30		KAEFHL
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000027192868	561843710	/nfs/dbraw/zinc/84/37/10/561843710.db2.gz	VNSPDGLQJVIUAS-LXNUMCBBSA-N	-3	3	646.720	-2.336	1	30		KAEFHL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-]	ZINC000027559352	561870240	/nfs/dbraw/zinc/87/02/40/561870240.db2.gz	VWCXFZYAOLHQOH-QPSCCSFWSA-N	-3	3	557.625	-1.830	1	30		KAEFHL
[NH3+][C@H](CCS(=O)(=O)[O-])[C@@H]([S-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)[O-])C(=O)[O-]	ZINC000027559898	561870462	/nfs/dbraw/zinc/87/04/62/561870462.db2.gz	VWCXFZYAOLHQOH-CBBWQLFWSA-N	-3	3	557.625	-1.830	1	30		KAEFHL
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)OC	ZINC000027761305	561884118	/nfs/dbraw/zinc/88/41/18/561884118.db2.gz	JTFSSEVIIPUQMC-XJMWNJKVSA-N	-2	3	696.755	-1.786	1	30		KAEFHL
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)OC	ZINC000027761312	561884121	/nfs/dbraw/zinc/88/41/21/561884121.db2.gz	JTFSSEVIIPUQMC-ZEQQQVMLSA-N	-2	3	696.755	-1.786	1	30		KAEFHL
C=CC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)NCC	ZINC000027764022	561884350	/nfs/dbraw/zinc/88/43/50/561884350.db2.gz	FNAYQKWRIGHQPY-QZOZEGTJSA-N	-2	3	709.798	-1.823	1	30		KAEFHL
C=CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C)C(=O)C(=O)NCC	ZINC000027764029	561884373	/nfs/dbraw/zinc/88/43/73/561884373.db2.gz	FNAYQKWRIGHQPY-RJBKZOIGSA-N	-2	3	709.798	-1.823	1	30		KAEFHL
C=CCNC(=O)C(=O)[C@H](CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C	ZINC000027766857	561884566	/nfs/dbraw/zinc/88/45/66/561884566.db2.gz	ZFMPOBGEFFLINV-YBYOAESISA-N	-2	3	721.809	-1.657	1	30		KAEFHL
C=CCNC(=O)C(=O)[C@@H](CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C	ZINC000027766861	561884806	/nfs/dbraw/zinc/88/48/06/561884806.db2.gz	ZFMPOBGEFFLINV-KHTDVAIGSA-N	-2	3	721.809	-1.657	1	30		KAEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N4CCC[C@H]4C(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000028713644	561954128	/nfs/dbraw/zinc/95/41/28/561954128.db2.gz	RDZUJKVCOZNTDE-XYJFISCASA-N	-2	3	553.536	-1.085	1	30	in-vivo	KAEFHL
Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N4CCC[C@H]4C(=O)N[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000028713645	561954066	/nfs/dbraw/zinc/95/40/66/561954066.db2.gz	RDZUJKVCOZNTDE-BQFCYCMXSA-N	-2	3	553.536	-1.085	1	30	in-vivo	KAEFHL
CN(C)c1cc(NC(=O)CNN)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000028825313	561970838	/nfs/dbraw/zinc/97/08/38/561970838.db2.gz	MYJVRVGYANWHPB-DQNUIZSNSA-N	-2	3	544.565	-1.412	1	30		KAEFHL
CN(C)c1cc(NC(=O)CNN)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000028825313	561970835	/nfs/dbraw/zinc/97/08/35/561970835.db2.gz	MYJVRVGYANWHPB-DQNUIZSNSA-N	-2	3	544.565	-1.412	1	30		KAEFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)[O-])C(C)C	ZINC000029413605	562022358	/nfs/dbraw/zinc/02/23/58/562022358.db2.gz	MCKZLTPEGNGXFT-GPYRIXEGSA-N	-3	3	660.747	-2.090	1	30		KAEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(Cc5nn[n-]n5)C4=O)CS[C@H]23)cs1	ZINC000029487472	562028594	/nfs/dbraw/zinc/02/85/94/562028594.db2.gz	PPPISXQCZWLQNS-RQQWBKNBSA-N	-3	3	546.551	-1.486	1	30		KAEFHL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C=C4CCN(Cc5nnn[n-]5)C4=O)CS[C@H]23)cs1	ZINC000029487472	562028593	/nfs/dbraw/zinc/02/85/93/562028593.db2.gz	PPPISXQCZWLQNS-RQQWBKNBSA-N	-3	3	546.551	-1.486	1	30		KAEFHL
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([S-])[C@@H]([NH3+])CCC(=O)ON)C(=O)[O-]	ZINC000043910289	562651159	/nfs/dbraw/zinc/65/11/59/562651159.db2.gz	QJKXOPUXWGQTMM-AJIKHSFGSA-N	-2	3	585.636	-2.164	1	30		KAEFHL
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([S-])[C@@H]([NH3+])CCC(=O)ON)C(=O)[O-]	ZINC000043910293	562651145	/nfs/dbraw/zinc/65/11/45/562651145.db2.gz	QJKXOPUXWGQTMM-BISRUAJMSA-N	-2	3	585.636	-2.164	1	30		KAEFHL
COC(=O)c1cn(-c2nc3c(ncn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])[C@@H](O)[C@H]3O)c(N)n2)nn1	ZINC000044351304	562654586	/nfs/dbraw/zinc/65/45/86/562654586.db2.gz	RGXRCUAAQRMPSQ-QEPJRFBGSA-N	-2	3	591.519	-1.633	1	30		KAEFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(=O)N[C@@H](CC(=O)[O-])C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000049654728	562668123	/nfs/dbraw/zinc/66/81/23/562668123.db2.gz	PPBCKOBGHAHSQK-WSKJNLASSA-N	-3	3	734.786	-4.462	1	30		KAEFHL
C#C[C@]1(O)[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000049756441	562675058	/nfs/dbraw/zinc/67/50/58/562675058.db2.gz	VBMGTDYZLRFRRJ-QBVNIBNHSA-N	-2	3	575.399	-3.081	1	30		KAEFHL
C#C[C@]1(O)[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO[P@@](=O)([O-])O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO	ZINC000049757216	562675691	/nfs/dbraw/zinc/67/56/91/562675691.db2.gz	LOKQZRKLMDNPBW-QBVNIBNHSA-N	-2	3	575.399	-3.081	1	30		KAEFHL
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000049799629	562685395	/nfs/dbraw/zinc/68/53/95/562685395.db2.gz	WQECEJQNEBQWCA-ODTNGINZSA-N	-3	3	734.786	-4.462	1	30		KAEFHL
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]([S-])[C@@H]([NH3+])CCC(=O)ON)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000049808665	562686711	/nfs/dbraw/zinc/68/67/11/562686711.db2.gz	KQPRDWTVLLCUBQ-CYYMFZEDSA-N	-2	3	672.714	-3.686	1	30		KAEFHL
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([S-])[C@@H]([NH3+])CCC(=O)ON)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000049808666	562686700	/nfs/dbraw/zinc/68/67/00/562686700.db2.gz	KQPRDWTVLLCUBQ-WPEWNZPNSA-N	-2	3	672.714	-3.686	1	30		KAEFHL
C=CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(C)C	ZINC000049853558	562688994	/nfs/dbraw/zinc/68/89/94/562688994.db2.gz	VTYFSGSSYMKKDK-FYVXYBBASA-N	-2	3	709.798	-1.823	1	30		KAEFHL
Nc1nc(-n2cc(CO)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000053242954	562696722	/nfs/dbraw/zinc/69/67/22/562696722.db2.gz	ZUZVHSNGBWVGGY-QEPJRFBGSA-N	-2	3	563.509	-1.928	1	30		KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([O-])cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000070454386	291618418	/nfs/dbraw/zinc/61/84/18/291618418.db2.gz	YUDKHXMQDKVDGU-RYGANQNKSA-O	-3	3	551.481	-2.364	1	30	biogenic,in-vitro	KAEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1COC(=O)CNC(=O)c1ccc([O-])c(O)c1)c1csc(N)n1)C(=O)[O-]	ZINC000084687494	562748927	/nfs/dbraw/zinc/74/89/27/562748927.db2.gz	UMEAPOUFQWHEPR-SFIDCRGMSA-N	-3	3	644.597	-1.808	1	30		KAEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)N[C@@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758823	562752757	/nfs/dbraw/zinc/75/27/57/562752757.db2.gz	HRWVXKVRSNICJQ-OJKLYZSSSA-N	-3	3	630.651	-1.563	1	30	in-man	KAEFHL
CN(C)[C@@H]1C(=O)C(C(=O)N[C@@H](C(=O)[O-])N2CCN(CCO)CC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758823	562752756	/nfs/dbraw/zinc/75/27/56/562752756.db2.gz	HRWVXKVRSNICJQ-OJKLYZSSSA-N	-3	3	630.651	-1.563	1	30	in-man	KAEFHL
CN(C)[C@@H]1C([O-])=C(C(=O)N[C@H](C(=O)[O-])N2CCN(CCO)CC2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758824	562752772	/nfs/dbraw/zinc/75/27/72/562752772.db2.gz	HRWVXKVRSNICJQ-CWWNNZRMSA-N	-3	3	630.651	-1.563	1	30	in-man	KAEFHL
CN(C)[C@@H]1C(=O)C(C(=O)N[C@H](C(=O)[O-])N2CCN(CCO)CC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000084758824	562752771	/nfs/dbraw/zinc/75/27/71/562752771.db2.gz	HRWVXKVRSNICJQ-CWWNNZRMSA-N	-3	3	630.651	-1.563	1	30	in-man	KAEFHL
Nc1nc2c(c(=O)[n-]1)[n+](CC(=O)Nc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000084759182	562752842	/nfs/dbraw/zinc/75/28/42/562752842.db2.gz	UUOOJJLRQGQGFF-IWCJZZDYSA-O	-2	3	531.826	-1.385	1	30		KAEFHL
O=C([O-])C1=CC(=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@@H](C(=O)[O-])N1	ZINC000085488725	291618416	/nfs/dbraw/zinc/61/84/16/291618416.db2.gz	PJBDFTCKHBVJGW-BMMDPWMKSA-O	-3	3	525.443	-2.920	1	30	biogenic,in-vitro	KAEFHL
Cc1c([O-])c(O)c2c(c1O)C(=O)C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C2=O	ZINC000095605966	562781816	/nfs/dbraw/zinc/78/18/16/562781816.db2.gz	VAHKYTPNVBQNSF-XUXIUFHCSA-N	-3	3	830.804	-3.076	1	30		KAEFHL
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)N[O-])C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000095607746	562783106	/nfs/dbraw/zinc/78/31/06/562783106.db2.gz	KWVQYACGZHTHKJ-XWRHUKJGSA-N	-2	3	840.933	-4.320	1	30		KAEFHL
CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000095610104	562784186	/nfs/dbraw/zinc/78/41/86/562784186.db2.gz	ZFRKNLVWQDBGEY-ZKPZVSKHSA-N	-4	3	760.864	-1.027	1	30	in-vivo	KAEFHL
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095612319	562785402	/nfs/dbraw/zinc/78/54/02/562785402.db2.gz	RVMVHZSRUSGLEK-DWKLSMNSSA-N	-2	3	837.010	-1.032	1	30		KAEFHL
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(N)c(C(=O)[N-]S(C)(=O)=O)c3)NC(=O)[N-]C1=O)C2	ZINC000096173728	562791494	/nfs/dbraw/zinc/79/14/94/562791494.db2.gz	LFPJYNKSPCTMQA-JOCHJYFZSA-N	-2	3	512.504	-1.053	1	30		KAEFHL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000096910874	562800084	/nfs/dbraw/zinc/80/00/84/562800084.db2.gz	ASQTXDXTJQOMGF-UHCPQRMESA-N	-3	3	821.790	-3.105	1	30		KAEFHL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000096910875	562800099	/nfs/dbraw/zinc/80/00/99/562800099.db2.gz	ASQTXDXTJQOMGF-NRGCDFITSA-N	-3	3	821.790	-3.105	1	30		KAEFHL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1OC[C@H](O)[C@@H]1O	ZINC000096910881	562800096	/nfs/dbraw/zinc/80/00/96/562800096.db2.gz	HUIGTUOWZGAVHL-WPJHYLLKSA-N	-2	3	648.622	-2.468	1	30		KAEFHL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1OC[C@H](O)[C@@H]1O	ZINC000096910882	562800088	/nfs/dbraw/zinc/80/00/88/562800088.db2.gz	HUIGTUOWZGAVHL-NAXXXHNQSA-N	-2	3	648.622	-2.468	1	30		KAEFHL
CONCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000096910883	562800092	/nfs/dbraw/zinc/80/00/92/562800092.db2.gz	BJYZLQVUQXVZRN-XPEKFKQWSA-N	-2	3	546.533	-1.258	1	30		KAEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cccc(O)c1[O-])c1csc(N)n1)C(=O)[O-]	ZINC000096915358	562800952	/nfs/dbraw/zinc/80/09/52/562800952.db2.gz	PFGRDDJHEFMZLY-FEPJMKEXSA-N	-3	3	586.561	-1.351	1	30		KAEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(=O)c([O-])co1)c1csc(N)n1)C(=O)[O-]	ZINC000096915368	562800976	/nfs/dbraw/zinc/80/09/76/562800976.db2.gz	CKUCPZVDAFRRDS-JJAQRVOWSA-N	-3	3	588.533	-2.104	1	30		KAEFHL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)N[O-]	ZINC000096915920	562801117	/nfs/dbraw/zinc/80/11/17/562801117.db2.gz	IDQQHEKDQLCBBF-ONWFTIQSSA-N	-2	3	647.605	-3.168	1	30		KAEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@H]3[C@H](O)[C@@H]12	ZINC000100754176	562807554	/nfs/dbraw/zinc/80/75/54/562807554.db2.gz	CIDMBMACWOWJQY-OBUBELHCSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@H]3[C@H](O)[C@@H]12	ZINC000100754176	562807553	/nfs/dbraw/zinc/80/75/53/562807553.db2.gz	CIDMBMACWOWJQY-OBUBELHCSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@H]3[C@H](O)[C@H]12	ZINC000100754181	562807540	/nfs/dbraw/zinc/80/75/40/562807540.db2.gz	CIDMBMACWOWJQY-BSJKOHBQSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@H]3[C@H](O)[C@H]12	ZINC000100754181	562807539	/nfs/dbraw/zinc/80/75/39/562807539.db2.gz	CIDMBMACWOWJQY-BSJKOHBQSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754185	562807456	/nfs/dbraw/zinc/80/74/56/562807456.db2.gz	CIDMBMACWOWJQY-QISBXIROSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754185	562807455	/nfs/dbraw/zinc/80/74/55/562807455.db2.gz	CIDMBMACWOWJQY-QISBXIROSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@@H]3[C@H](O)[C@H]12	ZINC000100754189	562807486	/nfs/dbraw/zinc/80/74/86/562807486.db2.gz	CIDMBMACWOWJQY-DHGOOALYSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSC[C@H](O)CO)[C@@H]3[C@H](O)[C@H]12	ZINC000100754189	562807485	/nfs/dbraw/zinc/80/74/85/562807485.db2.gz	CIDMBMACWOWJQY-DHGOOALYSA-N	-2	3	550.586	-1.438	1	30		KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771672	571814408	/nfs/dbraw/zinc/81/44/08/571814408.db2.gz	DHHFDKNIEVKVKS-ZTLHZKKOSA-O	-3	3	551.481	-2.364	1	30	endogenous,in-man	KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771675	571814424	/nfs/dbraw/zinc/81/44/24/571814424.db2.gz	DHHFDKNIEVKVKS-ZFBLVVTISA-O	-3	3	551.481	-2.364	1	30	endogenous,in-man	KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771677	571814535	/nfs/dbraw/zinc/81/45/35/571814535.db2.gz	DHHFDKNIEVKVKS-XDVFTRQSSA-O	-3	3	551.481	-2.364	1	30	endogenous,in-man	KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000100771678	571814477	/nfs/dbraw/zinc/81/44/77/571814477.db2.gz	DHHFDKNIEVKVKS-HWPVSVRHSA-O	-3	3	551.481	-2.364	1	30	endogenous,in-man	KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034572	562808773	/nfs/dbraw/zinc/80/87/73/562808773.db2.gz	DLUJBJXHELMLQO-AFNFMGDBSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034572	562808772	/nfs/dbraw/zinc/80/87/72/562808772.db2.gz	DLUJBJXHELMLQO-AFNFMGDBSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034573	562808779	/nfs/dbraw/zinc/80/87/79/562808779.db2.gz	DLUJBJXHELMLQO-ZZIKGRNJSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034573	562808778	/nfs/dbraw/zinc/80/87/78/562808778.db2.gz	DLUJBJXHELMLQO-ZZIKGRNJSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034575	562808809	/nfs/dbraw/zinc/80/88/09/562808809.db2.gz	DLUJBJXHELMLQO-IIAITADPSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034575	562808808	/nfs/dbraw/zinc/80/88/08/562808808.db2.gz	DLUJBJXHELMLQO-IIAITADPSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034576	562808803	/nfs/dbraw/zinc/80/88/03/562808803.db2.gz	DLUJBJXHELMLQO-DQNUIZSNSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
CN(C)c1cc(NC(=O)CO)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101034576	562808802	/nfs/dbraw/zinc/80/88/02/562808802.db2.gz	DLUJBJXHELMLQO-DQNUIZSNSA-N	-2	3	530.534	-1.039	1	30		KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000150351274	571850858	/nfs/dbraw/zinc/85/08/58/571850858.db2.gz	OZXPZOHWSFDUDY-BVWARUOYSA-O	-4	3	631.545	-2.537	1	30	endogenous,in-man	KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000150351275	571850629	/nfs/dbraw/zinc/85/06/29/571850629.db2.gz	OZXPZOHWSFDUDY-BVKJQHPZSA-O	-4	3	631.545	-2.537	1	30	endogenous,in-man	KAEFHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000150351276	571850602	/nfs/dbraw/zinc/85/06/02/571850602.db2.gz	OZXPZOHWSFDUDY-ILSCUSFNSA-O	-4	3	631.545	-2.537	1	30	endogenous,in-man	KAEFHL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@@]2(C(=O)[O-])C[C@H](N3C(=O)c4cc([O-])c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347597	562862074	/nfs/dbraw/zinc/86/20/74/562862074.db2.gz	JIGNDUNBKKQBKB-IXQCHIDESA-N	-3	3	662.546	-1.628	1	30		KAEFHL
CC(C)(O/N=C(\C(=O)N[C@H]1CON([C@]2(C(=O)[O-])C[C@H](N3C(=O)c4cc([O-])c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000169347598	562862069	/nfs/dbraw/zinc/86/20/69/562862069.db2.gz	JIGNDUNBKKQBKB-FHIDJYGYSA-N	-3	3	662.546	-1.628	1	30		KAEFHL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000299847389	562889903	/nfs/dbraw/zinc/88/99/03/562889903.db2.gz	ASQTXDXTJQOMGF-GFLRKMEMSA-N	-3	3	821.790	-3.105	1	30		KAEFHL
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000299847399	562889913	/nfs/dbraw/zinc/88/99/13/562889913.db2.gz	ASQTXDXTJQOMGF-IKAWGSEGSA-N	-3	3	821.790	-3.105	1	30		KAEFHL