smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000002560929	209370240	/nfs/dbraw/zinc/37/02/40/209370240.db2.gz	JVMGTVVMXRSYSH-RMIALFOJSA-N	0	0	394.428	-1.139	10	0		GAAERN
[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000002561046	209369533	/nfs/dbraw/zinc/36/95/33/209369533.db2.gz	RUSNQAKIOXZJMH-ZDUSSCGKSA-N	0	0	375.385	-1.529	10	0		GAAERN
COCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCC4)[C@@H]3C(=O)N2C1	ZINC000003839326	560190088	/nfs/dbraw/zinc/19/00/88/560190088.db2.gz	XOFWLOCFWCHGFF-XPCVCDNBSA-N	0	0	378.429	-1.382	10	0	biogenic	GAAERN
NC(=O)CCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)NC2CCCCC2)C1	ZINC000003840202	208517183	/nfs/dbraw/zinc/51/71/83/208517183.db2.gz	PCSOEBJVEXYHFX-RKCSVJPLSA-N	0	0	386.449	-1.775	10	0		GAAERN
COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	ZINC000004095571	204025926	/nfs/dbraw/zinc/02/59/26/204025926.db2.gz	XRKBRPFTFKKHEF-DGDBGZAXSA-N	0	0	386.353	-1.234	10	0	biogenic,in-vitro	GAAERN
CC(=CCNc1ncnc2nc[nH]c21)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004096104	560193801	/nfs/dbraw/zinc/19/38/01/560193801.db2.gz	UUPDCCPAOMDMPT-MTQUCLQASA-N	0	0	381.389	-1.472	10	0	in-vitro	GAAERN
CC(C)NC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N(C)CC(N)=O	ZINC000004200941	291090125	/nfs/dbraw/zinc/09/01/25/291090125.db2.gz	QQYDHWQBMLZZCG-FZMZJTMJSA-N	0	0	391.432	-1.289	10	0		GAAERN
Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	ZINC000004533597	570973290	/nfs/dbraw/zinc/97/32/90/570973290.db2.gz	GRVNJOGSEQKVQW-AVGNSLFASA-N	0	0	376.417	-1.798	10	0		GAAERN
Cn1cnc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1	ZINC000004899552	571005158	/nfs/dbraw/zinc/00/51/58/571005158.db2.gz	SFHRGIWZPBPAKE-AVGNSLFASA-N	0	0	376.417	-1.798	10	0		GAAERN
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	ZINC000006482139	560205708	/nfs/dbraw/zinc/20/57/08/560205708.db2.gz	GHFSCLVMNYRWQP-VFZNBBLXSA-N	0	0	379.369	-1.323	10	0	in-vitro	GAAERN
[NH3+][C@@H](CCSC[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000008218528	560207310	/nfs/dbraw/zinc/20/73/10/560207310.db2.gz	VNPWVMVYUSNFAW-WFMPWKQPSA-N	0	0	385.402	-1.726	10	0	in-vitro	GAAERN
C[C@@](O)(CO)[C@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	ZINC000008234266	291092444	/nfs/dbraw/zinc/09/24/44/291092444.db2.gz	LCHSSOYHOCFOEO-AXEBLSJMSA-N	0	0	394.376	-1.571	10	0	biogenic,in-vitro	GAAERN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H]1C(=O)C[C@@H]2C	ZINC000008681845	204282982	/nfs/dbraw/zinc/28/29/82/204282982.db2.gz	HLXRWTJXGMHOFN-MZQMHNKASA-N	0	0	388.369	-1.943	10	0		GAAERN
O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccco1	ZINC000009360811	221079186	/nfs/dbraw/zinc/07/91/86/221079186.db2.gz	ODJCTETYPJNKQZ-AKAIJSEGSA-N	0	0	377.313	-1.424	10	0		GAAERN
CN(C(=S)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000012173933	210455775	/nfs/dbraw/zinc/45/57/75/210455775.db2.gz	SYZSAXADFVOKLA-RKDXNWHRSA-N	0	0	375.515	-1.008	10	0		GAAERN
CN(C(=S)S(=O)(=O)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000012173939	221161117	/nfs/dbraw/zinc/16/11/17/221161117.db2.gz	SYZSAXADFVOKLA-BDAKNGLRSA-N	0	0	375.515	-1.008	10	0		GAAERN
CN(C(=S)S(=O)(=O)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000012173942	207284662	/nfs/dbraw/zinc/28/46/62/207284662.db2.gz	SYZSAXADFVOKLA-IUCAKERBSA-N	0	0	375.515	-1.008	10	0		GAAERN
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NC(=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000012175615	221161160	/nfs/dbraw/zinc/16/11/60/221161160.db2.gz	BCGCAUPUJRTFQL-GUBZILKMSA-N	0	0	397.500	-1.327	10	0		GAAERN
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000012175616	204378722	/nfs/dbraw/zinc/37/87/22/204378722.db2.gz	BCGCAUPUJRTFQL-IVZWLZJFSA-N	0	0	397.500	-1.327	10	0		GAAERN
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000012175619	221161440	/nfs/dbraw/zinc/16/14/40/221161440.db2.gz	BCGCAUPUJRTFQL-AEJSXWLSSA-N	0	0	397.500	-1.327	10	0		GAAERN
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	ZINC000012175629	221162156	/nfs/dbraw/zinc/16/21/56/221162156.db2.gz	FBKUHPAPHARZHG-SGIHWFKDSA-N	0	0	397.500	-1.746	10	0		GAAERN
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	ZINC000012175633	221161427	/nfs/dbraw/zinc/16/14/27/221161427.db2.gz	FBKUHPAPHARZHG-AXTSPUMRSA-N	0	0	397.500	-1.746	10	0		GAAERN
CN(CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000012503675	221199782	/nfs/dbraw/zinc/19/97/82/221199782.db2.gz	JISVTSUBJCPLSV-TWBCTODHSA-N	0	0	381.393	-2.239	10	0	in-vivo	GAAERN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000013518212	560218280	/nfs/dbraw/zinc/21/82/80/560218280.db2.gz	SGSVWAYHEWEQET-SCRDCRAPSA-N	0	0	378.385	-1.050	10	0	in-vitro	GAAERN
CC(=CCNc1ncnc2nc[nH]c21)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013527743	560218649	/nfs/dbraw/zinc/21/86/49/560218649.db2.gz	UUPDCCPAOMDMPT-HNVSNYHQSA-N	0	0	381.389	-1.472	10	0	in-vitro	GAAERN
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-]	ZINC000013552008	212150309	/nfs/dbraw/zinc/15/03/09/212150309.db2.gz	UKPGFKQVRITNFM-KGLIPLIRSA-N	0	0	392.412	-1.430	10	0		GAAERN
CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000013650893	206987107	/nfs/dbraw/zinc/98/71/07/206987107.db2.gz	DHRVRZIBGLXCFX-JYJNAYRXSA-N	0	0	390.440	-1.313	10	0		GAAERN
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1n[nH]c(=O)c2c(N)cccc12	ZINC000015022253	210145964	/nfs/dbraw/zinc/14/59/64/210145964.db2.gz	YLCXXNRWYKEOPP-IXHMRHTESA-N	0	0	380.357	-2.172	10	0		GAAERN
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1n[nH]c(=O)c2c(N)cccc12	ZINC000015022257	570872128	/nfs/dbraw/zinc/87/21/28/570872128.db2.gz	YLCXXNRWYKEOPP-NDPRJGJWSA-N	0	0	380.357	-2.172	10	0		GAAERN
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1Oc1n[nH]c(=O)c2c(N)cccc12	ZINC000015022261	570872106	/nfs/dbraw/zinc/87/21/06/570872106.db2.gz	YLCXXNRWYKEOPP-JAZUZQGESA-N	0	0	380.357	-2.172	10	0		GAAERN
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1n[nH]c(=O)c2c(N)cccc12	ZINC000015022263	570872157	/nfs/dbraw/zinc/87/21/57/570872157.db2.gz	YLCXXNRWYKEOPP-YMXDLSOXSA-N	0	0	380.357	-2.172	10	0		GAAERN
CC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O	ZINC000015675286	136201795	/nfs/dbraw/zinc/20/17/95/136201795.db2.gz	VYOYXTZNNTVAJD-IHETXDGRSA-N	0	0	378.429	-1.254	10	0	biogenic	GAAERN
NC(=O)c1c(Br)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000017426153	221383538	/nfs/dbraw/zinc/38/35/38/221383538.db2.gz	DMXIHKQKBYZIHM-GCGRGIBYSA-N	0	0	388.178	-1.514	10	0		GAAERN
CC12CN3CC(c4ccccc4)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O	ZINC000019339017	210241044	/nfs/dbraw/zinc/24/10/44/210241044.db2.gz	TWMLWLLOSIGKEL-ZDNPEJBTSA-N	0	0	392.452	-2.093	10	0		GAAERN
CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NCC(=O)NCc1ccccc1	ZINC000021529345	207230884	/nfs/dbraw/zinc/23/08/84/207230884.db2.gz	WERXTNDVERFYAC-KRWDZBQOSA-N	0	0	396.469	-1.089	10	0		GAAERN
CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NCC(=O)NCc1ccccc1	ZINC000021529347	207231124	/nfs/dbraw/zinc/23/11/24/207231124.db2.gz	WERXTNDVERFYAC-QGZVFWFLSA-N	0	0	396.469	-1.089	10	0		GAAERN
CC(=O)N[C@@H](C(=O)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000022059691	530173868	/nfs/dbraw/zinc/17/38/68/530173868.db2.gz	PZUYSUGHXUBVOG-JJKYCLHCSA-N	0	0	381.407	-2.398	10	0	in-vitro	GAAERN
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000022061438	221552135	/nfs/dbraw/zinc/55/21/35/221552135.db2.gz	MGEBVSZZNFOIRB-GFRUICAKSA-N	0	0	393.141	-1.375	10	0	in-vitro	GAAERN
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000027435623	530073247	/nfs/dbraw/zinc/07/32/47/530073247.db2.gz	MGEBVSZZNFOIRB-FTWQFJAYSA-N	0	0	393.141	-1.375	10	0	in-vitro	GAAERN
NC(=O)[C@H]1CSCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCC(=O)N1	ZINC000027758812	209243205	/nfs/dbraw/zinc/24/32/05/209243205.db2.gz	OGUDACTYCTVDNZ-SDDRHHMPSA-N	0	0	394.457	-1.508	10	0		GAAERN
C/C(=C\CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21)CO	ZINC000030730842	207373295	/nfs/dbraw/zinc/37/32/95/207373295.db2.gz	HTDHRCLVWUEXIS-HNVSNYHQSA-N	0	0	381.389	-1.851	10	0	endogenous,in-man	GAAERN
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	ZINC000031413936	212109896	/nfs/dbraw/zinc/10/98/96/212109896.db2.gz	JHUGCRSKMUFKHR-UUOKFMHZSA-N	0	0	380.770	-2.099	10	0	in-vitro	GAAERN
CC(=O)N[C@H](C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000033817494	530073755	/nfs/dbraw/zinc/07/37/55/530073755.db2.gz	MPJKBQQBYUJGPA-FFCWFDRBSA-N	0	0	381.407	-2.400	10	0	in-vitro	GAAERN
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	ZINC000033821390	570529268	/nfs/dbraw/zinc/52/92/68/570529268.db2.gz	CPKSWFNSVBVTDI-YTHVZAKJSA-N	0	0	381.378	-3.572	10	0	in-vitro	GAAERN
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000033831993	560088520	/nfs/dbraw/zinc/08/85/20/560088520.db2.gz	IKUQEFGEUOOPGY-QSDFBURQSA-N	0	0	384.337	-1.011	10	0	biogenic,in-vitro	GAAERN
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)NCC(=O)[O-]	ZINC000034875090	209246468	/nfs/dbraw/zinc/24/64/68/209246468.db2.gz	FWNRYRARKPQDLH-DCAQKATOSA-N	0	0	387.437	-2.184	10	0		GAAERN
Cn1c(=O)cc(N2CCC[C@H](C(=O)NCCN3CCOCC3)C2)n(C)c1=O	ZINC000035513446	570389002	/nfs/dbraw/zinc/38/90/02/570389002.db2.gz	QDMWAHKVPOHNEZ-AWEZNQCLSA-N	0	0	379.461	-1.251	10	0		GAAERN
Cn1c(=O)cc(N2CCC[C@@H](C(=O)NCCN3CCOCC3)C2)n(C)c1=O	ZINC000035513448	570388916	/nfs/dbraw/zinc/38/89/16/570388916.db2.gz	QDMWAHKVPOHNEZ-CQSZACIVSA-N	0	0	379.461	-1.251	10	0		GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c1)N=O	ZINC000035645273	204996559	/nfs/dbraw/zinc/99/65/59/204996559.db2.gz	OCZWZVHMLRFHQX-GZBLMMOJSA-O	0	0	384.365	-1.385	10	0		GAAERN
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)[O-]	ZINC000038446623	207312289	/nfs/dbraw/zinc/31/22/89/207312289.db2.gz	KHIZVDBUAYLZOA-DCAQKATOSA-N	0	0	387.437	-2.184	10	0		GAAERN
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(C)(C)SN=O	ZINC000038795454	210757755	/nfs/dbraw/zinc/75/77/55/210757755.db2.gz	MPJKBQQBYUJGPA-GTUZAKOVSA-N	0	0	381.407	-2.400	10	0	in-vitro	GAAERN
CC(=O)N[C@H](C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)C(C)(C)SN=O	ZINC000038795455	530073712	/nfs/dbraw/zinc/07/37/12/530073712.db2.gz	MPJKBQQBYUJGPA-FBUVDUAVSA-N	0	0	381.407	-2.400	10	0	in-vitro	GAAERN
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000038795456	221885085	/nfs/dbraw/zinc/88/50/85/221885085.db2.gz	MPJKBQQBYUJGPA-BBKRSNOYSA-N	0	0	381.407	-2.400	10	0	in-vitro	GAAERN
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000039832745	207678029	/nfs/dbraw/zinc/67/80/29/207678029.db2.gz	AEOFMCAKYIQQFY-YDHLFZDLSA-N	0	0	394.428	-1.152	10	0		GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c1)N=O	ZINC000039937269	207567142	/nfs/dbraw/zinc/56/71/42/207567142.db2.gz	OCZWZVHMLRFHQX-BTFPBAQTSA-O	0	0	384.365	-1.385	10	0		GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c1)N=O	ZINC000039937270	205044093	/nfs/dbraw/zinc/04/40/93/205044093.db2.gz	OCZWZVHMLRFHQX-YYFQZIEXSA-O	0	0	384.365	-1.385	10	0		GAAERN
CN(CCC[C@H](O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1)N=O	ZINC000044021503	570229561	/nfs/dbraw/zinc/22/95/61/570229561.db2.gz	VSVYJUYJFLYYSI-CTTWBBHYSA-O	0	0	386.381	-1.534	10	0	in-man	GAAERN
CN(CCC[C@@H](O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1)N=O	ZINC000044021506	570631197	/nfs/dbraw/zinc/63/11/97/570631197.db2.gz	VSVYJUYJFLYYSI-ULXLPNHUSA-O	0	0	386.381	-1.534	10	0	in-man	GAAERN
O=C1C=CC(=O)N1[C@@H](O)COCCOCCOC[C@H](O)N1C(=O)C=CC1=O	ZINC000059277603	205179194	/nfs/dbraw/zinc/17/91/94/205179194.db2.gz	LBKIRPYJPFQROC-HOTGVXAUSA-N	0	0	384.341	-2.477	10	0		GAAERN
O=C1C=CC(=O)N1[C@H](O)COCCOCCOC[C@@H](O)N1C(=O)C=CC1=O	ZINC000059277605	205178547	/nfs/dbraw/zinc/17/85/47/205178547.db2.gz	LBKIRPYJPFQROC-HZPDHXFCSA-N	0	0	384.341	-2.477	10	0		GAAERN
COC(=O)[C@]1(CO)N[C@H](c2c(C)nn(CCO)c2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000065373184	570762036	/nfs/dbraw/zinc/76/20/36/570762036.db2.gz	LGKZEMXDYPASLG-HPTBWKMGSA-N	0	0	380.401	-1.728	10	0		GAAERN
CC[C@H]1O[C@@H](COC[C@H]2O[C@@H](COC)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000077291239	211129350	/nfs/dbraw/zinc/12/93/50/211129350.db2.gz	DPFYBZWSVVKNPZ-FLTAEFFHSA-N	0	0	396.433	-2.586	10	0	in-vitro	GAAERN
CC[C@H]1O[C@@H](COC[C@H]2O[C@@H](COC)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077291241	208035967	/nfs/dbraw/zinc/03/59/67/208035967.db2.gz	DPFYBZWSVVKNPZ-OQHMSUMQSA-N	0	0	396.433	-2.586	10	0	in-vitro	GAAERN
CC[C@H]1O[C@H](COC[C@H]2O[C@@H](COC)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000077291245	222277808	/nfs/dbraw/zinc/27/78/08/222277808.db2.gz	DPFYBZWSVVKNPZ-AVYFTGPQSA-N	0	0	396.433	-2.586	10	0	in-vitro	GAAERN
CC[C@H]1O[C@H](COC[C@H]2O[C@@H](COC)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077291249	222278023	/nfs/dbraw/zinc/27/80/23/222278023.db2.gz	DPFYBZWSVVKNPZ-CUGHOHRNSA-N	0	0	396.433	-2.586	10	0	in-vitro	GAAERN
COC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@H](c3cccnc3)N(C)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077293589	205356738	/nfs/dbraw/zinc/35/67/38/205356738.db2.gz	GZHFHRDHYAKPJY-UAPWGZBLSA-N	0	0	382.369	-1.649	10	0	in-vitro	GAAERN
Nc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)C[C@H]([NH3+])C(=O)[O-]	ZINC000077300540	209216400	/nfs/dbraw/zinc/21/64/00/209216400.db2.gz	SYBDIVKHFDAAJV-AZGOVCMLSA-N	0	0	386.357	-2.568	10	0	in-vitro	GAAERN
Nc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]	ZINC000077300546	211129246	/nfs/dbraw/zinc/12/92/46/211129246.db2.gz	SYBDIVKHFDAAJV-MBRIVKJESA-N	0	0	386.357	-2.568	10	0	in-vitro	GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1)N=O	ZINC000077303219	208039253	/nfs/dbraw/zinc/03/92/53/208039253.db2.gz	OCZWZVHMLRFHQX-SBJFKYEJSA-O	0	0	384.365	-1.385	10	0	in-vitro	GAAERN
O=C(NCC=Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O)C(F)(F)F	ZINC000085473540	208100302	/nfs/dbraw/zinc/10/03/02/208100302.db2.gz	DMXZSDJKAIYXMV-PSOVBLPESA-N	0	0	395.290	-2.160	10	0		GAAERN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C[C@@H](O)[C@H]2C	ZINC000085511424	291091209	/nfs/dbraw/zinc/09/12/09/291091209.db2.gz	AMBQHHVBBHTQBF-NSEVSJITSA-N	0	0	390.385	-2.151	10	0	biogenic,in-vitro	GAAERN
CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O	ZINC000090557091	209237927	/nfs/dbraw/zinc/23/79/27/209237927.db2.gz	AVLJIWQYZUWRDO-RYUDHWBXSA-N	0	0	384.462	-1.704	10	0		GAAERN
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000090586038	209236568	/nfs/dbraw/zinc/23/65/68/209236568.db2.gz	PVPMGRCVNTZGRW-UBVHSMIISA-N	0	0	389.409	-3.461	10	0		GAAERN
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)N[C@@H](C)C(=O)NCC(=O)[O-]	ZINC000090608369	212150969	/nfs/dbraw/zinc/15/09/69/212150969.db2.gz	OZTAILWGGJXLDD-DCAQKATOSA-N	0	0	387.437	-2.314	10	0		GAAERN
C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	ZINC000090608495	209237715	/nfs/dbraw/zinc/23/77/15/209237715.db2.gz	BJOKDDZIUXXHPR-YUMQZZPRSA-N	0	0	388.381	-4.612	10	0		GAAERN
C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000090635652	212152402	/nfs/dbraw/zinc/15/24/02/212152402.db2.gz	NFPJAOPBINKYHE-SRVKXCTJSA-N	0	0	397.432	-2.449	10	0		GAAERN
O=C([O-])[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1	ZINC000090635668	206298430	/nfs/dbraw/zinc/29/84/30/206298430.db2.gz	JLKRMOFOEFCALP-KBPBESRZSA-N	0	0	376.413	-1.217	10	0		GAAERN
O=C([O-])CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC[NH2+]1	ZINC000090636228	209237187	/nfs/dbraw/zinc/23/71/87/209237187.db2.gz	HJTHJMMNLFXDRZ-QWRGUYRKSA-N	0	0	383.405	-2.837	10	0		GAAERN
Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095921501	211283416	/nfs/dbraw/zinc/28/34/16/211283416.db2.gz	MNTNJRUTWUIKTI-PVLDVPJISA-N	0	0	386.357	-2.782	10	0		GAAERN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	ZINC000097743719	570255375	/nfs/dbraw/zinc/25/53/75/570255375.db2.gz	AMBQHHVBBHTQBF-AMVIFBBMSA-N	0	0	390.385	-2.151	10	0	biogenic	GAAERN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	ZINC000097743720	533270015	/nfs/dbraw/zinc/27/00/15/533270015.db2.gz	AMBQHHVBBHTQBF-KWUWIXTPSA-N	0	0	390.385	-2.151	10	0	biogenic	GAAERN
O=C1C=CC(=O)N1[C@H](O)COCCOC[C@H](OCCO)N1C(=O)C=CC1=O	ZINC000098091441	208367337	/nfs/dbraw/zinc/36/73/37/208367337.db2.gz	RFLFYXWXIILHTK-CVEARBPZSA-N	0	0	384.341	-2.477	10	0		GAAERN
O=C1C=CC(=O)N1[C@H](O)COCCOC[C@@H](OCCO)N1C(=O)C=CC1=O	ZINC000098091443	208368064	/nfs/dbraw/zinc/36/80/64/208368064.db2.gz	RFLFYXWXIILHTK-HZPDHXFCSA-N	0	0	384.341	-2.477	10	0		GAAERN
O=C1C=CC(=O)N1[C@@H](COCCOC[C@H](O)N1C(=O)C=CC1=O)OCCO	ZINC000098091444	211380063	/nfs/dbraw/zinc/38/00/63/211380063.db2.gz	RFLFYXWXIILHTK-JKSUJKDBSA-N	0	0	384.341	-2.477	10	0		GAAERN
CC(=O)[C@@H]1NC(=N)[C@@]2(C(C)=O)N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2N1C(C)=O	ZINC000100459323	222459958	/nfs/dbraw/zinc/45/99/58/222459958.db2.gz	AVKPWJSTOGUXKS-MDLKGMMZSA-N	0	0	397.388	-3.442	10	0		GAAERN
CC(=O)[C@H]1NC(=N)[C@@]2(C(C)=O)N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2N1C(C)=O	ZINC000100459329	211387167	/nfs/dbraw/zinc/38/71/67/211387167.db2.gz	AVKPWJSTOGUXKS-ARQDVKQISA-N	0	0	397.388	-3.442	10	0		GAAERN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[nH]c1=O	ZINC000142962761	530169043	/nfs/dbraw/zinc/16/90/43/530169043.db2.gz	DUXPOYGBBRNGIT-LTNPLRIYSA-N	0	0	384.126	-1.857	10	0		GAAERN
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O	ZINC000253604891	206149207	/nfs/dbraw/zinc/14/92/07/206149207.db2.gz	CPKSWFNSVBVTDI-DOPNLFPPSA-N	0	0	381.378	-3.572	10	0		GAAERN
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	ZINC000253604893	211992162	/nfs/dbraw/zinc/99/21/62/211992162.db2.gz	CPKSWFNSVBVTDI-LBWYWERSSA-N	0	0	381.378	-3.572	10	0		GAAERN
CC(=O)N[C@H](C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)SN=O	ZINC000253898131	209044622	/nfs/dbraw/zinc/04/46/22/209044622.db2.gz	QNMMQEFPNFRVFP-NYDWMNENSA-N	0	0	381.407	-2.400	10	0		GAAERN
CC(=O)N[C@H](C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000253898133	206149677	/nfs/dbraw/zinc/14/96/77/206149677.db2.gz	QNMMQEFPNFRVFP-ZQKBIBQNSA-N	0	0	381.407	-2.400	10	0		GAAERN
CC(=O)OC[C@@H]1O[C@H](C(N)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000255975899	209222906	/nfs/dbraw/zinc/22/29/06/209222906.db2.gz	HCTJYUJESYMOGS-MRTXSQPYSA-N	0	0	375.330	-1.403	10	0		GAAERN
CC(=O)OC[C@@H]1O[C@H](C(N)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000255975900	212138110	/nfs/dbraw/zinc/13/81/10/212138110.db2.gz	HCTJYUJESYMOGS-QNSTZXKLSA-N	0	0	375.330	-1.403	10	0		GAAERN
CC(=O)OC[C@@H]1O[C@H](C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000255975901	212138406	/nfs/dbraw/zinc/13/84/06/212138406.db2.gz	HCTJYUJESYMOGS-VJTDZRGJSA-N	0	0	375.330	-1.403	10	0		GAAERN
CC(=O)OC[C@@H]1O[C@H](C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000255975902	209222858	/nfs/dbraw/zinc/22/28/58/209222858.db2.gz	HCTJYUJESYMOGS-YHQUGGNUSA-N	0	0	375.330	-1.403	10	0		GAAERN
CC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000255988225	206151165	/nfs/dbraw/zinc/15/11/65/206151165.db2.gz	MPJKBQQBYUJGPA-BVTIPKRDSA-N	0	0	381.407	-2.400	10	0		GAAERN
CC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000255988226	211994217	/nfs/dbraw/zinc/99/42/17/211994217.db2.gz	MPJKBQQBYUJGPA-NYDWMNENSA-N	0	0	381.407	-2.400	10	0		GAAERN
CC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@H]1O)C(C)(C)SN=O	ZINC000255988227	209046423	/nfs/dbraw/zinc/04/64/23/209046423.db2.gz	MPJKBQQBYUJGPA-VBYQPCTPSA-N	0	0	381.407	-2.400	10	0		GAAERN
CC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)C(C)(C)SN=O	ZINC000255988228	209046805	/nfs/dbraw/zinc/04/68/05/209046805.db2.gz	MPJKBQQBYUJGPA-ZQKBIBQNSA-N	0	0	381.407	-2.400	10	0		GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)c1)N=O	ZINC000255991703	206284135	/nfs/dbraw/zinc/28/41/35/206284135.db2.gz	OCZWZVHMLRFHQX-AIEDFZFUSA-O	0	0	384.365	-1.385	10	0		GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)c1)N=O	ZINC000255991704	206285965	/nfs/dbraw/zinc/28/59/65/206285965.db2.gz	OCZWZVHMLRFHQX-ARILJUKYSA-O	0	0	384.365	-1.385	10	0		GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1)N=O	ZINC000255991705	206285899	/nfs/dbraw/zinc/28/58/99/206285899.db2.gz	OCZWZVHMLRFHQX-NIFZNCRKSA-O	0	0	384.365	-1.385	10	0		GAAERN
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)c1)N=O	ZINC000255991706	206285847	/nfs/dbraw/zinc/28/58/47/206285847.db2.gz	OCZWZVHMLRFHQX-VYDRJRHOSA-O	0	0	384.365	-1.385	10	0		GAAERN
CC(=O)N[C@H](C(=O)NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O)C(C)(C)SN=O	ZINC000255995985	206285723	/nfs/dbraw/zinc/28/57/23/206285723.db2.gz	PZUYSUGHXUBVOG-PEKFWTHZSA-N	0	0	381.407	-2.398	10	0		GAAERN
CC(=O)N[C@H](C(=O)NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000255995987	209220488	/nfs/dbraw/zinc/22/04/88/209220488.db2.gz	PZUYSUGHXUBVOG-YYLDOJIMSA-N	0	0	381.407	-2.398	10	0		GAAERN
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000256001423	212138843	/nfs/dbraw/zinc/13/88/43/212138843.db2.gz	SIKRQBHORYFZFT-ICUOPCATSA-N	0	0	394.428	-1.139	10	0		GAAERN
C[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000256001424	206285391	/nfs/dbraw/zinc/28/53/91/206285391.db2.gz	SIKRQBHORYFZFT-OXIWPEFWSA-N	0	0	394.428	-1.139	10	0		GAAERN
CN(CCC[C@H](O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)c1)N=O	ZINC000256007549	209222057	/nfs/dbraw/zinc/22/20/57/209222057.db2.gz	VSVYJUYJFLYYSI-RODWMJHOSA-O	0	0	386.381	-1.534	10	0		GAAERN
CN(CCC[C@H](O)c1ccc[n+]([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1)N=O	ZINC000256007551	209222926	/nfs/dbraw/zinc/22/29/26/209222926.db2.gz	VSVYJUYJFLYYSI-VRPMWHRCSA-O	0	0	386.381	-1.534	10	0		GAAERN
O=C(NCC=Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F	ZINC000256579582	209045555	/nfs/dbraw/zinc/04/55/55/209045555.db2.gz	DMXZSDJKAIYXMV-VEFUNQSRSA-N	0	0	395.290	-1.748	10	0		GAAERN
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257198383	571858708	/nfs/dbraw/zinc/85/87/08/571858708.db2.gz	IKUQEFGEUOOPGY-DYVCHYTQSA-N	0	0	384.337	-1.011	10	0	endogenous,in-man	GAAERN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)CC(=O)[C@@H]12	ZINC000257436355	212030064	/nfs/dbraw/zinc/03/00/64/212030064.db2.gz	HLXRWTJXGMHOFN-HOLYJDJFSA-N	0	0	388.369	-1.943	10	0		GAAERN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)CC(=O)[C@H]12	ZINC000257436356	212029289	/nfs/dbraw/zinc/02/92/89/212029289.db2.gz	HLXRWTJXGMHOFN-NWUNIHEOSA-N	0	0	388.369	-1.943	10	0		GAAERN
C[C@H]1OCCN[C@@H]1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000261952206	530111153	/nfs/dbraw/zinc/11/11/53/530111153.db2.gz	OLAXSLQVLCAJJL-KGLIPLIRSA-N	0	0	375.495	-2.000	10	0		GAAERN
C[C@H]1OCCN[C@@H]1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	ZINC000262006893	637350588	/nfs/dbraw/zinc/35/05/88/637350588.db2.gz	VCYLORNNZQKSCE-AGIUHOORSA-N	0	0	395.503	-1.976	10	0		GAAERN
C[C@H]1OCCN[C@@H]1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	ZINC000262006894	637350691	/nfs/dbraw/zinc/35/06/91/637350691.db2.gz	VCYLORNNZQKSCE-UPJWGTAASA-N	0	0	395.503	-1.976	10	0		GAAERN
CC[N@H+](CC(=O)[O-])C1CC(NS(=O)(=O)N2CCN(S(C)(=O)=O)CC2)C1	ZINC000262454027	530110828	/nfs/dbraw/zinc/11/08/28/530110828.db2.gz	GQQZKLNHPAEAOM-UHFFFAOYSA-N	0	0	398.507	-1.665	10	0		GAAERN
CC[C@H]1O[C@H](COC[C@H]2O[C@H](COC)[C@@H](O)[C@H](OC)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000263583906	212031903	/nfs/dbraw/zinc/03/19/03/212031903.db2.gz	DPFYBZWSVVKNPZ-BMNKPXMZSA-N	0	0	396.433	-2.586	10	0		GAAERN
CC[C@H]1O[C@H](COC[C@H]2O[C@H](COC)[C@@H](O)[C@H](OC)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000263583907	212030868	/nfs/dbraw/zinc/03/08/68/212030868.db2.gz	DPFYBZWSVVKNPZ-FHTUXWKISA-N	0	0	396.433	-2.586	10	0		GAAERN
CC[C@H]1O[C@H](COC[C@H]2O[C@H](COC)[C@@H](O)[C@H](OC)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000263583908	212031264	/nfs/dbraw/zinc/03/12/64/212031264.db2.gz	DPFYBZWSVVKNPZ-GBZYHGPESA-N	0	0	396.433	-2.586	10	0		GAAERN
Cn1nccc1N1CCC[C@@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1=O	ZINC000328610393	212083864	/nfs/dbraw/zinc/08/38/64/212083864.db2.gz	HPYXZHOPWBWSLQ-SNVBAGLBSA-N	0	0	396.429	-1.709	10	0		GAAERN
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2C[C@H](OC)CN2S(C)(=O)=O)C1	ZINC000366035650	530109817	/nfs/dbraw/zinc/10/98/17/530109817.db2.gz	RSYOOPHXGYJMST-QJPTWQEYSA-N	0	0	383.492	-1.425	10	0		GAAERN
CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H]2C[C@H](OC)CN2S(C)(=O)=O)C1	ZINC000366035651	530109550	/nfs/dbraw/zinc/10/95/50/530109550.db2.gz	RSYOOPHXGYJMST-SDDRHHMPSA-N	0	0	383.492	-1.425	10	0		GAAERN
CO[C@H]1C[C@H](C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)N(S(C)(=O)=O)C1	ZINC000370509549	530144515	/nfs/dbraw/zinc/14/45/15/530144515.db2.gz	SDDAWIDNPXCPQS-SDDRHHMPSA-N	0	0	383.492	-1.472	10	0		GAAERN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]1NC(=O)NC(=O)[C@H]1N2	ZINC000504012155	231286346	/nfs/dbraw/zinc/28/63/46/231286346.db2.gz	LWGBHZTWOYAAJK-AICCOOGYSA-N	0	0	380.401	-1.856	10	0		GAAERN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@H]1NC(=O)NC(=O)[C@H]1N2	ZINC000504012156	231286399	/nfs/dbraw/zinc/28/63/99/231286399.db2.gz	LWGBHZTWOYAAJK-AIEDFZFUSA-N	0	0	380.401	-1.856	10	0		GAAERN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]1NC(=O)NC(=O)[C@@H]1N2	ZINC000504012157	231285670	/nfs/dbraw/zinc/28/56/70/231285670.db2.gz	LWGBHZTWOYAAJK-QRTUWBSPSA-N	0	0	380.401	-1.856	10	0		GAAERN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@H]1NC(=O)NC(=O)[C@@H]1N2	ZINC000504012158	231286443	/nfs/dbraw/zinc/28/64/43/231286443.db2.gz	LWGBHZTWOYAAJK-VYDRJRHOSA-N	0	0	380.401	-1.856	10	0		GAAERN
CC(=O)N[C@H]1Nc2c(ncn2COC(COC(C)=O)COC(C)=O)C(=O)N1	ZINC000504191676	526908737	/nfs/dbraw/zinc/90/87/37/526908737.db2.gz	CIAHNLYTIXNDPZ-HNNXBMFYSA-N	0	0	383.361	-1.073	10	0		GAAERN
CC(=O)N[C@@H]1Nc2c(ncn2COC(COC(C)=O)COC(C)=O)C(=O)N1	ZINC000504191677	526864402	/nfs/dbraw/zinc/86/44/02/526864402.db2.gz	CIAHNLYTIXNDPZ-OAHLLOKOSA-N	0	0	383.361	-1.073	10	0		GAAERN
COC(=O)[C@@H]1O[C@H](O[C@@H]2C[C@@H](c3cccnc3)N(C)C2=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000504672422	533075964	/nfs/dbraw/zinc/07/59/64/533075964.db2.gz	GZHFHRDHYAKPJY-MXYOVBCDSA-N	0	0	382.369	-1.649	10	0		GAAERN
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1C[C@@H](O)[C@H]2C	ZINC000669679169	570494021	/nfs/dbraw/zinc/49/40/21/570494021.db2.gz	AMBQHHVBBHTQBF-PFZKLEETSA-N	0	0	390.385	-2.151	10	0		GAAERN
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=CC[C@@H]12	ZINC000669679196	570494009	/nfs/dbraw/zinc/49/40/09/570494009.db2.gz	IBFYXTRXDNAPMM-CIVBVUCWSA-N	0	0	388.369	-2.229	10	0		GAAERN
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@@H]12	ZINC000669679197	570493971	/nfs/dbraw/zinc/49/39/71/570493971.db2.gz	IBFYXTRXDNAPMM-DRLFYABMSA-N	0	0	388.369	-2.229	10	0		GAAERN
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=CC[C@@H]12	ZINC000669679198	570494145	/nfs/dbraw/zinc/49/41/45/570494145.db2.gz	IBFYXTRXDNAPMM-MOTBNIFPSA-N	0	0	388.369	-2.229	10	0		GAAERN
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@@H]12	ZINC000669679199	570493984	/nfs/dbraw/zinc/49/39/84/570493984.db2.gz	IBFYXTRXDNAPMM-XDQSXBRNSA-N	0	0	388.369	-2.229	10	0		GAAERN
CN(C)S(=O)(=O)NCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O	ZINC000702797269	637383041	/nfs/dbraw/zinc/38/30/41/637383041.db2.gz	WKOOCZSYTRYYLK-GHMZBOCLSA-N	0	0	380.467	-1.274	10	0		GAAERN
CN(C)S(=O)(=O)NCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O	ZINC000702797277	637383127	/nfs/dbraw/zinc/38/31/27/637383127.db2.gz	WKOOCZSYTRYYLK-MNOVXSKESA-N	0	0	380.467	-1.274	10	0		GAAERN
CN(C)S(=O)(=O)NCC(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O	ZINC000702797284	637383169	/nfs/dbraw/zinc/38/31/69/637383169.db2.gz	WKOOCZSYTRYYLK-QWRGUYRKSA-N	0	0	380.467	-1.274	10	0		GAAERN