smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCO/N=C(\C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000003923014	560191465	/nfs/dbraw/zinc/19/14/65/560191465.db2.gz	RIAHBYYSGWWUKY-JGPPEUEWSA-N	-1	0	470.489	-1.470	1	30	in-vitro	JAEFRM
C[S@@](=O)CCCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097553	560194749	/nfs/dbraw/zinc/19/47/49/560194749.db2.gz	HUCGRJSHMZWRQQ-KQVUOYIISA-N	-1	0	451.541	-1.409	1	30	in-vitro	JAEFRM
C[S@](=O)CCCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097554	560194755	/nfs/dbraw/zinc/19/47/55/560194755.db2.gz	HUCGRJSHMZWRQQ-QQAUFABOSA-N	-1	0	451.541	-1.409	1	30	in-vitro	JAEFRM
CS(=O)(=O)CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097564	560194751	/nfs/dbraw/zinc/19/47/51/560194751.db2.gz	WJMGSLJQEIYHOF-AHMUMSBHSA-N	-1	0	453.513	-2.133	1	30	in-vitro	JAEFRM
COn1cc(C/C(=N\OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	ZINC000004641393	562933547	/nfs/dbraw/zinc/93/35/47/562933547.db2.gz	PKKMITFKYRCCOL-RTLJINITSA-N	-1	0	478.501	-1.092	1	30	in-vitro	JAEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)NOC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488346	562968241	/nfs/dbraw/zinc/96/82/41/562968241.db2.gz	GFSGGUAIONSFBJ-JVEUSOJLSA-N	-1	0	492.540	-2.169	1	30		JAEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N(O)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488347	562968279	/nfs/dbraw/zinc/96/82/79/562968279.db2.gz	MSGWKMMPRXGVDY-JVEUSOJLSA-N	-1	0	492.540	-1.999	1	30		JAEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488348	562968252	/nfs/dbraw/zinc/96/82/52/562968252.db2.gz	PBPVXRRYIIRSNJ-JVEUSOJLSA-N	-1	0	477.525	-1.674	1	30		JAEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)NOC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488351	562968263	/nfs/dbraw/zinc/96/82/63/562968263.db2.gz	IDNRQFLMXVACJA-VBJYJYTRSA-N	-1	0	474.500	-1.876	1	30		JAEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(O)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488352	562968247	/nfs/dbraw/zinc/96/82/47/562968247.db2.gz	SPFRCPQNNGBSDY-VBJYJYTRSA-N	-1	0	474.500	-1.706	1	30		JAEFRM
C#Cc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013488355	562968237	/nfs/dbraw/zinc/96/82/37/562968237.db2.gz	SSGGLIACHXJUIJ-ZOZLNBLBSA-N	-1	0	483.507	-1.400	1	30		JAEFRM
CS(=O)(=O)C[S@@](=O)C[S@@](=O)C[S@@](=O)C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013508378	562970584	/nfs/dbraw/zinc/97/05/84/562970584.db2.gz	YJXVNZXKWINDJO-HROUXALGSA-N	-1	0	482.580	-2.249	1	30	endogenous,in-man	JAEFRM
COn1cc(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	ZINC000013550565	560219835	/nfs/dbraw/zinc/21/98/35/560219835.db2.gz	PKKMITFKYRCCOL-JMZFCNQTSA-N	-1	0	478.501	-1.092	1	30	in-vitro	JAEFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N(C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000013604521	562978612	/nfs/dbraw/zinc/97/86/12/562978612.db2.gz	ZJICBEBOTKAAAQ-ABHRYQDASA-N	-1	0	461.516	-2.215	1	30		JAEFRM
CCN(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)CCCCCNC(N)=[NH2+]	ZINC000013780052	562991774	/nfs/dbraw/zinc/99/17/74/562991774.db2.gz	IDTGIVSZMCVQCC-GUYCJALGSA-N	-1	0	472.543	-1.146	1	30		JAEFRM
CCN(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)CCCCNC(N)=[NH2+]	ZINC000013780065	562991776	/nfs/dbraw/zinc/99/17/76/562991776.db2.gz	NKRHWEVWYHKLLC-LRDDRELGSA-N	-1	0	458.516	-1.537	1	30		JAEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	ZINC000013783397	562992873	/nfs/dbraw/zinc/99/28/73/562992873.db2.gz	IWVCMVBTMGNXQD-MZTJFGIHSA-N	-1	0	460.439	-1.244	1	30		JAEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000013783399	562992930	/nfs/dbraw/zinc/99/29/30/562992930.db2.gz	IWVCMVBTMGNXQD-CEZCYPPHSA-N	-1	0	460.439	-1.244	1	30		JAEFRM
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CN1C(=O)N[C@@H](CCCNC(N)=[NH2+])C1=O)C(=O)[O-]	ZINC000013862517	563002881	/nfs/dbraw/zinc/00/28/81/563002881.db2.gz	NCHKUXGWMBIPQD-SRVKXCTJSA-N	-1	0	485.498	-2.465	1	30		JAEFRM
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000016051649	563012845	/nfs/dbraw/zinc/01/28/45/563012845.db2.gz	MOAVDHSPHZUJSX-UFIIOMENSA-N	-1	0	460.429	-3.552	1	30	in-vitro	JAEFRM
CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026952118	563037940	/nfs/dbraw/zinc/03/79/40/563037940.db2.gz	PSURXFJVXFLBIZ-SRIVXJBOSA-N	-1	0	472.505	-1.246	1	30		JAEFRM
C=CCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026960437	563038087	/nfs/dbraw/zinc/03/80/87/563038087.db2.gz	RIAHBYYSGWWUKY-SRIVXJBOSA-N	-1	0	470.489	-1.470	1	30		JAEFRM
CCS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1	ZINC000026964377	563038203	/nfs/dbraw/zinc/03/82/03/563038203.db2.gz	WIFMSZDAOXTCIF-ZKJCPEAXSA-N	-1	0	490.495	-1.296	1	30		JAEFRM
C=CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026965061	563038210	/nfs/dbraw/zinc/03/82/10/563038210.db2.gz	HLJOMDAPUFKNDF-QOZWTWKZSA-N	-1	0	484.516	-1.080	1	30		JAEFRM
CS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCCF)c3csc(N)n3)CN2C1	ZINC000026965107	563038211	/nfs/dbraw/zinc/03/82/11/563038211.db2.gz	MYWMPFVHCIPYEU-ZKJCPEAXSA-N	-1	0	490.495	-1.296	1	30		JAEFRM
CS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1	ZINC000026965116	563038218	/nfs/dbraw/zinc/03/82/18/563038218.db2.gz	UUWPHGBDBXVHOT-ZEPKQQIQSA-N	-1	0	476.468	-1.686	1	30		JAEFRM
CCS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1	ZINC000026966634	563038189	/nfs/dbraw/zinc/03/81/89/563038189.db2.gz	PIEOSPYOEOMRAQ-XXARWOBXSA-N	-1	0	458.478	-1.636	1	30		JAEFRM
C#CCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000026967082	563038219	/nfs/dbraw/zinc/03/82/19/563038219.db2.gz	VIMZEFLLBMFYFP-SRIVXJBOSA-N	-1	0	468.473	-2.022	1	30		JAEFRM
CS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCC#N)c3csc(N)n3)CN2C1	ZINC000026969180	563038283	/nfs/dbraw/zinc/03/82/83/563038283.db2.gz	WTFACHMWHBSHDW-ZEPKQQIQSA-N	-1	0	469.461	-2.132	1	30		JAEFRM
CCCOC(=O)C1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1	ZINC000026980265	563038657	/nfs/dbraw/zinc/03/86/57/563038657.db2.gz	AFCCJCSIZIXHJQ-VZUNVNKESA-N	-1	0	452.449	-1.075	1	30		JAEFRM
CCCOC(=O)C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1	ZINC000026980274	563038670	/nfs/dbraw/zinc/03/86/70/563038670.db2.gz	AFCCJCSIZIXHJQ-GAGKSFBISA-N	-1	0	452.449	-1.075	1	30		JAEFRM
CC(C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC=O)C(=O)N[C@H](C)C(=O)N[C@@H](C=O)CC(=O)[O-]	ZINC000027075168	563038931	/nfs/dbraw/zinc/03/89/31/563038931.db2.gz	MFPYHOBGSVPOTQ-LRCYWBKYSA-N	-1	0	478.502	-1.147	1	30		JAEFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N4C/C(=N\O)[C@H](C(=O)[O-])C4)C3)[C@H](C)[C@H]12	ZINC000027517820	563044573	/nfs/dbraw/zinc/04/45/73/563044573.db2.gz	MGSFROFNWVQYKJ-PVYCCCCXSA-N	-1	0	482.515	-1.023	1	30		JAEFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N4C/C(=N\O)[C@@H](C(=O)[O-])C4)C3)[C@H](C)[C@H]12	ZINC000027517821	563044550	/nfs/dbraw/zinc/04/45/50/563044550.db2.gz	MGSFROFNWVQYKJ-TWTNJKAESA-N	-1	0	482.515	-1.023	1	30		JAEFRM
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558947	563046625	/nfs/dbraw/zinc/04/66/25/563046625.db2.gz	XAYLLDRUDUIGHS-VCHBTMOCSA-N	-1	0	456.543	-2.134	1	30		JAEFRM
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558949	563046600	/nfs/dbraw/zinc/04/66/00/563046600.db2.gz	XAYLLDRUDUIGHS-RNFDAIKLSA-N	-1	0	456.543	-2.134	1	30		JAEFRM
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558951	563046653	/nfs/dbraw/zinc/04/66/53/563046653.db2.gz	XAYLLDRUDUIGHS-FBHFSLSBSA-N	-1	0	456.543	-2.134	1	30		JAEFRM
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(N)(=O)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000027558953	563046629	/nfs/dbraw/zinc/04/66/29/563046629.db2.gz	XAYLLDRUDUIGHS-ZROIDTBISA-N	-1	0	456.543	-2.134	1	30		JAEFRM
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000027560661	563046845	/nfs/dbraw/zinc/04/68/45/563046845.db2.gz	UWQRPHYOWRTLLO-FBHFSLSBSA-N	-1	0	456.543	-2.134	1	30		JAEFRM
CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000027560665	563046804	/nfs/dbraw/zinc/04/68/04/563046804.db2.gz	UWQRPHYOWRTLLO-ZROIDTBISA-N	-1	0	456.543	-2.134	1	30		JAEFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/N)c3csc(N)n3)[C@H]2SC1	ZINC000027872610	563052508	/nfs/dbraw/zinc/05/25/08/563052508.db2.gz	MXBJJWBLJVAOPY-XPPPSQRSSA-N	-1	0	496.560	-1.558	1	30		JAEFRM
CO/N=C(\C(=O)N[C@@H]1CN2N(C1=O)C(C(=O)[O-])=C(C(=O)OC)C2(C)C)c1csc(N)n1	ZINC000028231860	563058307	/nfs/dbraw/zinc/05/83/07/563058307.db2.gz	DTIMSHADBFMTCA-FKCVRPANSA-N	-1	0	452.449	-1.076	1	30		JAEFRM
CO/N=C(\C(=O)N[C@H]1CN2N(C1=O)C(C(=O)[O-])=C(C(=O)OC)C2(C)C)c1csc(N)n1	ZINC000028231864	563058303	/nfs/dbraw/zinc/05/83/03/563058303.db2.gz	DTIMSHADBFMTCA-ZHHWCXFISA-N	-1	0	452.449	-1.076	1	30		JAEFRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCC1C[C@@H](O)C(=O)[C@@H](O)C1=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000028348374	563060920	/nfs/dbraw/zinc/06/09/20/563060920.db2.gz	PTLOJEJEAIEPJU-TXFSYDTDSA-N	-1	0	463.465	-3.811	1	30		JAEFRM
[NH3+][C@H](CCC(=O)N[C@@H](CSCC1C[C@@H](O)C(=O)[C@@H](O)C1=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000028348381	563060941	/nfs/dbraw/zinc/06/09/41/563060941.db2.gz	PTLOJEJEAIEPJU-BJFOPFPESA-N	-1	0	463.465	-3.811	1	30		JAEFRM
[NH3+][C@@H](CCC(=O)N[C@H](CSCC1C[C@@H](O)C(=O)[C@@H](O)C1=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000028348391	563060924	/nfs/dbraw/zinc/06/09/24/563060924.db2.gz	PTLOJEJEAIEPJU-HNVFTCSZSA-N	-1	0	463.465	-3.811	1	30		JAEFRM
[NH3+][C@H](CCC(=O)N[C@H](CSCC1C[C@@H](O)C(=O)[C@@H](O)C1=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000028348398	563060917	/nfs/dbraw/zinc/06/09/17/563060917.db2.gz	PTLOJEJEAIEPJU-VFJAVLNVSA-N	-1	0	463.465	-3.811	1	30		JAEFRM
Nc1ccccc1C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028567172	563069803	/nfs/dbraw/zinc/06/98/03/563069803.db2.gz	NCXSMTGXTNNIKQ-CNEMSGBDSA-N	-1	0	465.448	-1.124	1	30		JAEFRM
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-])C(=O)[O-]	ZINC000028641000	563072260	/nfs/dbraw/zinc/07/22/60/563072260.db2.gz	QUZFLKOXFQSKBS-TUAOUCFPSA-N	-1	0	486.503	-2.067	1	30		JAEFRM
Nc1ccc(C(=O)[N-]S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)c(O)c1	ZINC000028865805	563083657	/nfs/dbraw/zinc/08/36/57/563083657.db2.gz	FMTYDJPVHIXTIB-CNEMSGBDSA-N	-1	0	481.447	-1.418	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O	ZINC000028865812	563083675	/nfs/dbraw/zinc/08/36/75/563083675.db2.gz	DDOFAAYVEMVKLG-DMEFTLKTSA-N	-1	0	482.431	-1.295	1	30	in-vitro	JAEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O	ZINC000028865815	563083661	/nfs/dbraw/zinc/08/36/61/563083661.db2.gz	DPYXLUCJBXKSLW-CNEMSGBDSA-N	-1	0	482.431	-1.295	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc[nH]c2=O)[C@@H](O)[C@H]1O	ZINC000028865818	563083645	/nfs/dbraw/zinc/08/36/45/563083645.db2.gz	HZMPEGZGEHWAPB-YZVYYRORSA-N	-1	0	467.420	-2.018	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)N2CCOCC2)[C@@H](O)[C@H]1O	ZINC000028865828	563083693	/nfs/dbraw/zinc/08/36/93/563083693.db2.gz	RARYHNGHWPGLSJ-IDTAVKCVSA-N	-1	0	459.441	-2.465	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O	ZINC000028865861	563083686	/nfs/dbraw/zinc/08/36/86/563083686.db2.gz	QGOJGCAOMCBQFJ-QTOWJTHWSA-N	-1	0	493.502	-1.184	1	30		JAEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(Sc3nnnn3C)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000029229212	563099043	/nfs/dbraw/zinc/09/90/43/563099043.db2.gz	HJYBBFJMBFYDRS-YSORSLTHSA-N	-1	0	480.492	-1.755	1	30		JAEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(S(=O)(=O)N(C)C)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000029229611	563099054	/nfs/dbraw/zinc/09/90/54/563099054.db2.gz	XRIKXXVQMWPAMD-XXARWOBXSA-N	-1	0	473.493	-2.179	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)[C@H]1O	ZINC000029486835	563105593	/nfs/dbraw/zinc/10/55/93/563105593.db2.gz	WRXPXUSZYDNAQP-LEJQEAHTSA-N	-1	0	483.467	-2.461	1	30	in-vitro	JAEFRM
C[S@](=O)CCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000030160091	525381181	/nfs/dbraw/zinc/38/11/81/525381181.db2.gz	HUCGRJSHMZWRQQ-OPDSVKPUSA-N	-1	0	451.541	-1.409	1	30	in-vitro	JAEFRM
CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000030160121	291416656	/nfs/dbraw/zinc/41/66/56/291416656.db2.gz	WJMGSLJQEIYHOF-KALKGZTMSA-N	-1	0	453.513	-2.133	1	30	biogenic,in-vitro	JAEFRM
C[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N)[C@H](O)[C@@H]1O	ZINC000031394245	563107955	/nfs/dbraw/zinc/10/79/55/563107955.db2.gz	LZMCAAGVMFMSKC-IZKXYQSCSA-N	-1	0	451.849	-1.754	1	30	in-vitro	JAEFRM
NC(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000031976683	563109220	/nfs/dbraw/zinc/10/92/20/563109220.db2.gz	KXWKSWRGZLZHEF-WERHYGNASA-N	-1	0	474.456	-3.162	1	30	in-vitro	JAEFRM
COCC[C@H](O)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000035062150	563118614	/nfs/dbraw/zinc/11/86/14/563118614.db2.gz	WYXCLPJXWBEPCA-JVEUSOJLSA-N	-1	0	462.441	-2.357	1	30		JAEFRM
COCC[C@@H](O)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000035062153	563118606	/nfs/dbraw/zinc/11/86/06/563118606.db2.gz	WYXCLPJXWBEPCA-FGOODDOWSA-N	-1	0	462.441	-2.357	1	30		JAEFRM
CC(C)(C)[C@H](O)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000035062156	563118605	/nfs/dbraw/zinc/11/86/05/563118605.db2.gz	XLQHUZMFAIRQAT-MSVPNNSQSA-N	-1	0	460.469	-1.347	1	30		JAEFRM
CC(C)(C)[C@@H](O)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000035062160	563118599	/nfs/dbraw/zinc/11/85/99/563118599.db2.gz	XLQHUZMFAIRQAT-YEFHITBRSA-N	-1	0	460.469	-1.347	1	30	in-vitro	JAEFRM
CC(C)(C)C(=O)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000035062187	563118592	/nfs/dbraw/zinc/11/85/92/563118592.db2.gz	VSINMSFIYLDAGY-JORRBWEZSA-N	-1	0	458.453	-1.139	1	30		JAEFRM
COCC(C)(C)[C@H](O)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000035062191	563118604	/nfs/dbraw/zinc/11/86/04/563118604.db2.gz	SGUHKKWTCSBRJY-UVPWCTMRSA-N	-1	0	490.495	-1.721	1	30		JAEFRM
COCC(C)(C)[C@@H](O)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000035062194	563118602	/nfs/dbraw/zinc/11/86/02/563118602.db2.gz	SGUHKKWTCSBRJY-HOAWDOLGSA-N	-1	0	490.495	-1.721	1	30		JAEFRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)C[S@](=O)[C@@H]12)c1csc(N)n1	ZINC000040163273	563137035	/nfs/dbraw/zinc/13/70/35/563137035.db2.gz	MMQXRUYUBYWTDP-BTTKIEGQSA-N	-1	0	471.473	-1.607	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)[C@H]1O	ZINC000040425038	563143103	/nfs/dbraw/zinc/14/31/03/563143103.db2.gz	RIFWEATWVCCARR-QPKSUZNQSA-N	-1	0	497.494	-2.419	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)[C@H]1F	ZINC000040429878	563143457	/nfs/dbraw/zinc/14/34/57/563143457.db2.gz	QACHQGSKIAYOEN-GBPQWNHNSA-N	-1	0	485.458	-1.484	1	30		JAEFRM
NOC(=O)CC[C@H]([NH3+])[C@H](S)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040718912	563147537	/nfs/dbraw/zinc/14/75/37/563147537.db2.gz	AYYZOTZKOLYQBT-ZJOBFFGXSA-N	-1	0	484.531	-1.029	1	30		JAEFRM
[NH3+][C@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000040767384	563148537	/nfs/dbraw/zinc/14/85/37/563148537.db2.gz	PBEMIYNDYCTQGI-WOPDTQHZSA-N	-1	0	486.503	-2.067	1	30		JAEFRM
Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O	ZINC000040934602	563157453	/nfs/dbraw/zinc/15/74/53/563157453.db2.gz	MVNGNTPHTCJUFE-UBEDBUPSSA-N	-1	0	481.447	-1.418	1	30		JAEFRM
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000040952726	563160130	/nfs/dbraw/zinc/16/01/30/563160130.db2.gz	PUXIYACHLGCJCL-QPKSUZNQSA-N	-1	0	473.512	-1.339	1	30		JAEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000040952728	563160110	/nfs/dbraw/zinc/16/01/10/563160110.db2.gz	XHRFZFFRUDJABT-YQPPGCHHSA-N	-1	0	491.552	-1.632	1	30		JAEFRM
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](O)C1	ZINC000040957577	563161162	/nfs/dbraw/zinc/16/11/62/563161162.db2.gz	GGHJFGKPIBQLFY-ZDEQEGDKSA-N	-1	0	481.495	-1.390	1	30		JAEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)NOC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048995309	563196526	/nfs/dbraw/zinc/19/65/26/563196526.db2.gz	GFSGGUAIONSFBJ-YJIKMKJUSA-N	-1	0	492.540	-2.169	1	30		JAEFRM
C#Cc1nc2c(ncn2[C@H]2O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049000092	563196999	/nfs/dbraw/zinc/19/69/99/563196999.db2.gz	SSGGLIACHXJUIJ-GUJGRJQMSA-N	-1	0	483.507	-1.400	1	30		JAEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(O)C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049000095	563196990	/nfs/dbraw/zinc/19/69/90/563196990.db2.gz	SPFRCPQNNGBSDY-ZYGBAOOYSA-N	-1	0	474.500	-1.706	1	30		JAEFRM
NC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)O[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016427	563197400	/nfs/dbraw/zinc/19/74/00/563197400.db2.gz	LGMXCBAZOVILOW-AUSNLRBNSA-N	-1	0	460.429	-3.204	1	30		JAEFRM
NC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016432	563197411	/nfs/dbraw/zinc/19/74/11/563197411.db2.gz	LGMXCBAZOVILOW-AJMPUGHDSA-N	-1	0	460.429	-3.204	1	30		JAEFRM
NC(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)O[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016437	563197359	/nfs/dbraw/zinc/19/73/59/563197359.db2.gz	LGMXCBAZOVILOW-ZLFPSNALSA-N	-1	0	460.429	-3.204	1	30		JAEFRM
NC(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016441	563197349	/nfs/dbraw/zinc/19/73/49/563197349.db2.gz	LGMXCBAZOVILOW-GXBVROEASA-N	-1	0	460.429	-3.204	1	30		JAEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N(O)C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049114569	563202763	/nfs/dbraw/zinc/20/27/63/563202763.db2.gz	MSGWKMMPRXGVDY-YJIKMKJUSA-N	-1	0	492.540	-1.999	1	30		JAEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)NOC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049116331	563202886	/nfs/dbraw/zinc/20/28/86/563202886.db2.gz	IDNRQFLMXVACJA-ZYGBAOOYSA-N	-1	0	474.500	-1.876	1	30		JAEFRM
CC(C)(C)[C@@H](N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000058661011	563208651	/nfs/dbraw/zinc/20/86/51/563208651.db2.gz	ZUUYOZYPJCVYHV-YEFHITBRSA-N	-1	0	459.485	-1.381	1	30	in-vitro	JAEFRM
O=S(=O)([O-])ON=C(Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070451292	291419046	/nfs/dbraw/zinc/41/90/46/291419046.db2.gz	JKUSDLDATCLHBN-WVGMDVCISA-N	-1	0	463.466	-1.132	1	30	biogenic,in-vitro	JAEFRM
CS(=O)(=O)CC[C@@H](O)CC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070454794	560047897	/nfs/dbraw/zinc/04/78/97/560047897.db2.gz	BEQHDLMXXRGNLT-UOVBPOFKSA-N	-1	0	483.539	-2.772	1	30	biogenic,in-vitro	JAEFRM
C[S@](=O)CC[C@@H](O)CC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070454795	560047963	/nfs/dbraw/zinc/04/79/63/560047963.db2.gz	BQYGNURPVGQLBY-RYYNURSBSA-N	-1	0	467.540	-2.438	1	30	biogenic,in-vitro	JAEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@]3(C=c4cc[nH]c4=CO3)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507365	291412309	/nfs/dbraw/zinc/41/23/09/291412309.db2.gz	AFRDTWSOHLXGLM-KCWBVUAJSA-N	-1	0	490.485	-1.692	1	30	biogenic,in-vitro	JAEFRM
C=C[C@H]1[C@H](O[C@@]23O[C@@](CO)(CC[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507375	291412722	/nfs/dbraw/zinc/41/27/22/291412722.db2.gz	CMFQFGRIXPQUPV-KXRSIKETSA-N	-1	0	458.460	-1.537	1	30	biogenic,in-vitro	JAEFRM
C=C[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507376	291412721	/nfs/dbraw/zinc/41/27/21/291412721.db2.gz	VOYCGVJWILNBRL-NXBNEJRMSA-N	-1	0	460.476	-1.290	1	30	biogenic,in-vitro	JAEFRM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719838	717156873	/nfs/dbraw/zinc/15/68/73/717156873.db2.gz	JJCWPQJDGPQBDU-OWRQVUSUSA-O	-1	0	459.475	-1.323	1	30		JAEFRM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719839	717157168	/nfs/dbraw/zinc/15/71/68/717157168.db2.gz	JJCWPQJDGPQBDU-UHSVMAHBSA-O	-1	0	459.475	-1.323	1	30		JAEFRM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719840	717157189	/nfs/dbraw/zinc/15/71/89/717157189.db2.gz	JJCWPQJDGPQBDU-WEAOOFOYSA-O	-1	0	459.475	-1.323	1	30		JAEFRM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	ZINC000169719841	717157075	/nfs/dbraw/zinc/15/70/75/717157075.db2.gz	JJCWPQJDGPQBDU-AGGSITSCSA-O	-1	0	459.475	-1.323	1	30		JAEFRM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719842	717156967	/nfs/dbraw/zinc/15/69/67/717156967.db2.gz	NJDYMGLCQQPMJN-WUMYIUENSA-O	-1	0	459.475	-1.457	1	30		JAEFRM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719843	717157090	/nfs/dbraw/zinc/15/70/90/717157090.db2.gz	NJDYMGLCQQPMJN-PVQNILPWSA-O	-1	0	459.475	-1.457	1	30		JAEFRM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719844	717157152	/nfs/dbraw/zinc/15/71/52/717157152.db2.gz	NJDYMGLCQQPMJN-KPSIZLHUSA-O	-1	0	459.475	-1.457	1	30		JAEFRM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000169719845	717156899	/nfs/dbraw/zinc/15/68/99/717156899.db2.gz	NJDYMGLCQQPMJN-SBDYJFEXSA-O	-1	0	459.475	-1.457	1	30		JAEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000004019701	562931896	/nfs/dbraw/zinc/93/18/96/562931896.db2.gz	KTUXFHGUHYRDNF-PXOLEDIWSA-N	-1	0	460.439	-1.244	3	30	investigational	JAEFRM