smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1	ZINC000003775420	204110018	/nfs/dbraw/zinc/11/00/18/204110018.db2.gz	PQVJAQIEVRZRTM-RTXFEEFZSA-N	-1	0	359.338	-0.400	1	0		FBAFRM
COc1cc(CC(=O)[O-])c([C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1OC	ZINC000004394285	204137448	/nfs/dbraw/zinc/13/74/48/204137448.db2.gz	BTUYWYFHIRIURR-ZLDYVJPJSA-N	-1	0	372.370	-0.118	1	0		FBAFRM
CCOC(=O)CN1C(=O)c2ccc(NC(=O)C(=O)[O-])cc2S1(=O)=O	ZINC000005924110	204231230	/nfs/dbraw/zinc/23/12/30/204231230.db2.gz	MMUSFSVEJDENGI-UHFFFAOYSA-N	-1	0	356.312	-0.583	1	0		FBAFRM
CCOC(=O)CN1C(=O)c2c(cccc2NC(=O)C(=O)[O-])S1(=O)=O	ZINC000005924111	207123299	/nfs/dbraw/zinc/12/32/99/207123299.db2.gz	HGLWVSUTSXWNHW-UHFFFAOYSA-N	-1	0	356.312	-0.583	1	0		FBAFRM
CCOC(=O)CCN1C(=O)c2c(cccc2NC(=O)C(=O)[O-])S1(=O)=O	ZINC000005924113	207123848	/nfs/dbraw/zinc/12/38/48/207123848.db2.gz	FUBIMEAKXWRPEJ-UHFFFAOYSA-N	-1	0	370.339	-0.193	1	0		FBAFRM
COc1cc(/C=C/C(=O)O[C@H]2C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)ccc1O	ZINC000012153724	291023072	/nfs/dbraw/zinc/02/30/72/291023072.db2.gz	RAGZUCNPTLULOL-USZFAQNQSA-N	-1	0	368.338	-0.343	1	0	biogenic,in-vitro	FBAFRM
COc1ccc(/C=C\C(=O)O[C@@H]2C[C@](O)(C(=O)[O-])C[C@H](O)[C@@H]2O)cc1O	ZINC000013382413	574413216	/nfs/dbraw/zinc/41/32/16/574413216.db2.gz	ZHBZPCLRULAFBL-NQCNWFEMSA-N	-1	0	368.338	-0.343	1	0	endogenous,in-man	FBAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])[C@H]2SC1	ZINC000013432742	210181463	/nfs/dbraw/zinc/18/14/63/210181463.db2.gz	NNQIJOYQWYKBOW-LPBBDHJYSA-N	-1	0	357.388	-0.673	1	0		FBAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])[C@H]2SC1	ZINC000013432745	220067615	/nfs/dbraw/zinc/06/76/15/220067615.db2.gz	NNQIJOYQWYKBOW-QOSJWCAFSA-N	-1	0	357.388	-0.673	1	0		FBAFRM
Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1F	ZINC000013520179	220070871	/nfs/dbraw/zinc/07/08/71/220070871.db2.gz	JZSYDIHQPGCMDN-UHFFFAOYSA-N	-1	0	353.382	-0.292	1	0		FBAFRM
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)[O-])C(C)C	ZINC000013557360	204535436	/nfs/dbraw/zinc/53/54/36/204535436.db2.gz	ORIIRLCDJGETQD-RWMBFGLXSA-N	-1	0	359.423	-0.760	1	0		FBAFRM
CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000013557361	211039900	/nfs/dbraw/zinc/03/99/00/211039900.db2.gz	ORIIRLCDJGETQD-AGIUHOORSA-N	-1	0	359.423	-0.760	1	0		FBAFRM
CC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000013557364	211039669	/nfs/dbraw/zinc/03/96/69/211039669.db2.gz	HQHOIMBUUFXJNE-IHRRRGAJSA-N	-1	0	373.450	-0.418	1	0		FBAFRM
CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)(C)C	ZINC000013557369	220073637	/nfs/dbraw/zinc/07/36/37/220073637.db2.gz	XMISWZUFDHPQOM-SDDRHHMPSA-N	-1	0	359.423	-0.760	1	0		FBAFRM
CC(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000013557394	220073105	/nfs/dbraw/zinc/07/31/05/220073105.db2.gz	RCIADTWCIVRKGA-IHRRRGAJSA-N	-1	0	373.450	-0.370	1	0		FBAFRM
CS(=O)(=O)NCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1	ZINC000013589584	211042757	/nfs/dbraw/zinc/04/27/57/211042757.db2.gz	HXJVVEVHONIBKJ-NSHDSACASA-N	-1	0	358.372	-0.126	1	0		FBAFRM
O=C([O-])C[C@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000013660224	574413355	/nfs/dbraw/zinc/41/33/55/574413355.db2.gz	HRYIDVZLDQBLFF-SSBCORSOSA-N	-1	0	356.371	-0.721	1	0	endogenous,in-man	FBAFRM
O=C([O-])C[C@H](CCc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000013660226	574413364	/nfs/dbraw/zinc/41/33/64/574413364.db2.gz	HRYIDVZLDQBLFF-DKJPDJTOSA-N	-1	0	356.371	-0.721	1	0	endogenous,in-man	FBAFRM
O=C([O-])C[C@H](CCc1ccccc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000013660229	574413350	/nfs/dbraw/zinc/41/33/50/574413350.db2.gz	HRYIDVZLDQBLFF-DQEXQMHNSA-N	-1	0	356.371	-0.721	1	0	endogenous,in-man	FBAFRM
O=C([O-])C[C@H](CCc1ccccc1)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000013660232	574413360	/nfs/dbraw/zinc/41/33/60/574413360.db2.gz	HRYIDVZLDQBLFF-VISUFGCPSA-N	-1	0	356.371	-0.721	1	0	endogenous,in-man	FBAFRM
NC(=O)c1cccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1	ZINC000013781304	211059243	/nfs/dbraw/zinc/05/92/43/211059243.db2.gz	AYRITBXEOMPOLT-ZJUUUORDSA-N	-1	0	354.344	-0.595	1	0		FBAFRM
NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1	ZINC000013781305	207486345	/nfs/dbraw/zinc/48/63/45/207486345.db2.gz	KYTGKIHJZCIBCT-ZJUUUORDSA-N	-1	0	354.344	-0.595	1	0		FBAFRM
O=C([O-])/C=C/c1cc2ccoc2cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014443418	571706532	/nfs/dbraw/zinc/70/65/32/571706532.db2.gz	XRLPSAYLYDMYGX-VTSRBHMVSA-N	-1	0	366.322	-0.291	1	0	endogenous,in-man	FBAFRM
O=C([O-])/C=C/c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014443420	571706448	/nfs/dbraw/zinc/70/64/48/571706448.db2.gz	XRLPSAYLYDMYGX-CMECAPABSA-N	-1	0	366.322	-0.291	1	0	endogenous,in-man	FBAFRM
O=C([O-])/C=C/c1cc2ccoc2cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014443422	571706405	/nfs/dbraw/zinc/70/64/05/571706405.db2.gz	XRLPSAYLYDMYGX-PFEMNODSSA-N	-1	0	366.322	-0.291	1	0	endogenous,in-man	FBAFRM
O=C([O-])/C=C/c1cc2ccoc2cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014443423	571706562	/nfs/dbraw/zinc/70/65/62/571706562.db2.gz	XRLPSAYLYDMYGX-UVUHUWLXSA-N	-1	0	366.322	-0.291	1	0	endogenous,in-man	FBAFRM
COc1ccc(/C=C\C(=O)O[C@@H]2C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)cc1O	ZINC000014919008	571726964	/nfs/dbraw/zinc/72/69/64/571726964.db2.gz	ZHBZPCLRULAFBL-FRRPQDIXSA-N	-1	0	368.338	-0.343	1	0	endogenous,in-man	FBAFRM
COc1ccc(/C=C\C(=O)O[C@H]2C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)cc1O	ZINC000014919010	571726886	/nfs/dbraw/zinc/72/68/86/571726886.db2.gz	ZHBZPCLRULAFBL-SWXNIKMASA-N	-1	0	368.338	-0.343	1	0	endogenous,in-man	FBAFRM
COc1ccc(/C=C\C(=O)O[C@@H]2C[C@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)cc1O	ZINC000014919012	571727086	/nfs/dbraw/zinc/72/70/86/571727086.db2.gz	ZHBZPCLRULAFBL-HSVMGEENSA-N	-1	0	368.338	-0.343	1	0	endogenous,in-man	FBAFRM
COc1ccc(/C=C\C(=O)O[C@H]2C[C@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2O)cc1O	ZINC000014919014	571727014	/nfs/dbraw/zinc/72/70/14/571727014.db2.gz	ZHBZPCLRULAFBL-MCBSRILDSA-N	-1	0	368.338	-0.343	1	0	endogenous,in-man	FBAFRM
[NH3+][C@@H](CCC(=O)N[C@@H](C[S@@](=O)Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000015261426	291024187	/nfs/dbraw/zinc/02/41/87/291024187.db2.gz	RGQYEOGLPHVWRF-BGBYCUJFSA-N	-1	0	356.400	-0.303	1	0	biogenic,in-vitro	FBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3N(C)C(=O)NCCO)[C@H]12	ZINC000026665866	207919506	/nfs/dbraw/zinc/91/95/06/207919506.db2.gz	GGPSSHGIPHOLHZ-VFZGUZRASA-N	-1	0	367.402	-0.651	1	0		FBAFRM
NC(=O)CC[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000027549557	211465816	/nfs/dbraw/zinc/46/58/16/211465816.db2.gz	MAGNCYWPLVQZAF-SECBINFHSA-N	-1	0	360.417	-0.661	1	0		FBAFRM
CO[C@@H]1[C@@H](COCC(C)C)O[C@@H](OCC(=O)[O-])[C@H](OCCO)[C@H]1OC	ZINC000027647878	220542109	/nfs/dbraw/zinc/54/21/09/220542109.db2.gz	DMAIZYVRODRRHD-YMILTQATSA-N	-1	0	366.407	-0.107	1	0		FBAFRM
CO[C@@H]1[C@@H](OCCO)[C@H](OCC(=O)[O-])O[C@@H](COCC(C)C)[C@@H]1OC	ZINC000027647893	220541771	/nfs/dbraw/zinc/54/17/71/220541771.db2.gz	DMAIZYVRODRRHD-AFHWFKKNSA-N	-1	0	366.407	-0.107	1	0		FBAFRM
CO[C@H]1[C@@H](COC(C)C)O[C@@H](OCC(=O)[O-])[C@H](OCCO)[C@H]1OC	ZINC000027649813	207936701	/nfs/dbraw/zinc/93/67/01/207936701.db2.gz	SGCRRRMNBPCXGQ-BGNCJLHMSA-N	-1	0	352.380	-0.355	1	0		FBAFRM
CO[C@@H]1[C@@H](OCCO)[C@H](OCC(=O)[O-])O[C@@H](COC(C)C)[C@@H]1OC	ZINC000027649822	220542151	/nfs/dbraw/zinc/54/21/51/220542151.db2.gz	SGCRRRMNBPCXGQ-HWKXDMQWSA-N	-1	0	352.380	-0.355	1	0		FBAFRM
CC(C)[C@@H](O)C(=O)NCCC(=O)NCCSCC[C@@H](O)CC(=O)[O-]	ZINC000027714735	211472104	/nfs/dbraw/zinc/47/21/04/211472104.db2.gz	VDCXOLUPXGRBDP-BXUZGUMPSA-N	-1	0	364.464	-0.415	1	0		FBAFRM
O=C([O-])C1=C(CO)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12	ZINC000027746658	204868803	/nfs/dbraw/zinc/86/88/03/204868803.db2.gz	AERWRIHDENXBHC-IUODEOHRSA-N	-1	0	364.379	-0.204	1	0		FBAFRM
CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])[C@@H]3C(=O)C[C@H]3S2(=O)=O)nn1	ZINC000029238294	207986167	/nfs/dbraw/zinc/98/61/67/207986167.db2.gz	SUJDDWICKSOENB-PUHVVEEASA-N	-1	0	371.371	-0.700	1	0		FBAFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NN)c3ccccc3)[C@@H]2SC1	ZINC000029401758	211512277	/nfs/dbraw/zinc/51/22/77/211512277.db2.gz	IQAHOHURRMLMCE-HFAKWTLXSA-N	-1	0	362.411	-0.051	1	0		FBAFRM
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)cc([O-])n3Cc1ccccc1	ZINC000034090826	208102659	/nfs/dbraw/zinc/10/26/59/208102659.db2.gz	AASLJWCFTWDBHI-UHFFFAOYSA-N	-1	0	353.338	-0.200	1	0		FBAFRM
[NH3+][C@@H](Cn1cc(F)c(=O)n(Cc2ccccc2C(=O)[O-])c1=O)C(=O)[O-]	ZINC000035323944	581101048	/nfs/dbraw/zinc/10/10/48/581101048.db2.gz	IGJMSGMPZLVKKS-NSHDSACASA-N	-1	0	351.290	-0.693	1	0		FBAFRM
O=C([O-])C[C@H](CCc1ccccc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035456138	207181961	/nfs/dbraw/zinc/18/19/61/207181961.db2.gz	HRYIDVZLDQBLFF-HQDWOHNQSA-N	-1	0	356.371	-0.721	1	0	in-man	FBAFRM
O=C([O-])C[C@@H](CCc1ccccc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035456145	207180962	/nfs/dbraw/zinc/18/09/62/207180962.db2.gz	HRYIDVZLDQBLFF-BBBIYRPKSA-N	-1	0	356.371	-0.721	1	0	in-man	FBAFRM
O=C([O-])C[C@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035456150	204283373	/nfs/dbraw/zinc/28/33/73/204283373.db2.gz	HRYIDVZLDQBLFF-MCKIZEOXSA-N	-1	0	356.371	-0.721	1	0	in-man	FBAFRM
O=C([O-])C[C@@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000035456155	207181916	/nfs/dbraw/zinc/18/19/16/207181916.db2.gz	HRYIDVZLDQBLFF-JCKYSWMGSA-N	-1	0	356.371	-0.721	1	0	in-man	FBAFRM
CC1(C)[C@@H](C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2[S@]1=O	ZINC000036498839	484621005	/nfs/dbraw/zinc/62/10/05/484621005.db2.gz	FCZNNHHXCFARDY-AYECKBIBSA-N	-1	0	350.396	-0.124	1	0		FBAFRM
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000039796946	208214485	/nfs/dbraw/zinc/21/44/85/208214485.db2.gz	PDQDCFBVYXEFSD-SRVKXCTJSA-N	-1	0	359.423	-0.065	1	0	in-vitro	FBAFRM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000039831791	205048177	/nfs/dbraw/zinc/04/81/77/205048177.db2.gz	UJGRZQYSNYTCAX-SRVKXCTJSA-N	-1	0	359.423	-0.065	1	0		FBAFRM
O=C1N[C@H]2[C@@H]3O[P@](=O)([O-])O[C@@H]3[C@@H](O)C[C@@H]2c2cc3c(c(O)c21)OCO3	ZINC000040425185	205070523	/nfs/dbraw/zinc/07/05/23/205070523.db2.gz	PRXQHOXUYJMARM-HRQCSNBYSA-N	-1	0	371.238	-0.035	1	0		FBAFRM
Cc1cc(C)c(S(=O)(=O)N[C@H](CNS(C)(=O)=O)C(=O)[O-])c(C)c1	ZINC000043069470	208299569	/nfs/dbraw/zinc/29/95/69/208299569.db2.gz	HNGOLHCCYMDFNO-LLVKDONJSA-N	-1	0	364.445	-0.107	1	0		FBAFRM
O=C([O-])[C@H](CO)NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1	ZINC000045348974	208330845	/nfs/dbraw/zinc/33/08/45/208330845.db2.gz	CQCGBBQAWUFRFW-ZETCQYMHSA-N	-1	0	354.754	-0.463	1	0		FBAFRM
O=C([O-])[C@H]1O[C@@H](OC2=NN(c3ccccc3)CCC2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000049793573	136123985	/nfs/dbraw/zinc/12/39/85/136123985.db2.gz	CRDFTTBJXQYIIE-JHZZJYKESA-N	-1	0	352.343	-0.491	1	0		FBAFRM
CO[C@H]1[C@H](COC(C)C)O[C@@H](OCC(=O)[O-])[C@@H](OCCO)[C@H]1OC	ZINC000053313207	221044503	/nfs/dbraw/zinc/04/45/03/221044503.db2.gz	SGCRRRMNBPCXGQ-MFGQWXODSA-N	-1	0	352.380	-0.355	1	0		FBAFRM
CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000058591713	212011649	/nfs/dbraw/zinc/01/16/49/212011649.db2.gz	QASGHPSHVCQWKT-STQMWFEESA-N	-1	0	367.406	-0.811	1	0		FBAFRM
COc1ccc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)[O-])C[C@H](O)[C@H]2O)cc1O	ZINC000059588333	291023069	/nfs/dbraw/zinc/02/30/69/291023069.db2.gz	ZHBZPCLRULAFBL-ZFSXSLFASA-N	-1	0	368.338	-0.343	1	0	biogenic,in-vitro	FBAFRM
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N(CC(=O)[O-])C[C@H]1CC(=O)[O-]	ZINC000066124057	221242652	/nfs/dbraw/zinc/24/26/52/221242652.db2.gz	RJMSGXDIYNWHBQ-TYNCELHUSA-N	-1	0	363.370	-0.941	1	0		FBAFRM
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N(CC(=O)[O-])C[C@H]1CC(=O)[O-]	ZINC000066124059	221242931	/nfs/dbraw/zinc/24/29/31/221242931.db2.gz	RJMSGXDIYNWHBQ-XUJVJEKNSA-N	-1	0	363.370	-0.941	1	0		FBAFRM
Cc1cn(C[C@@H]([NH3+])C(=O)[O-])c(=O)n(Cc2ccsc2C(=O)[O-])c1=O	ZINC000078938259	525910182	/nfs/dbraw/zinc/91/01/82/525910182.db2.gz	ZTAZUCRXCRXNSU-SECBINFHSA-N	-1	0	353.356	-0.462	1	0	in-vitro	FBAFRM
[NH3+][C@@H](CCC(=O)N[C@@H](C[S@](=O)Cc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000085808333	291024487	/nfs/dbraw/zinc/02/44/87/291024487.db2.gz	RGQYEOGLPHVWRF-CTRJTCCGSA-N	-1	0	356.400	-0.303	1	0	biogenic,in-vitro	FBAFRM
Nc1nc2c(ncn2COCCO[P@](=O)([O-])N2CCCC2)c(=O)[nH]1	ZINC000095560839	209080850	/nfs/dbraw/zinc/08/08/50/209080850.db2.gz	WGMRQMJNMZDCBL-UHFFFAOYSA-N	-1	0	358.295	-0.111	1	0		FBAFRM
O=C([O-])CC[NH+](CCn1cnc2c1nc[nH]c2=O)CC[P@](=O)([O-])O	ZINC000095573633	209081925	/nfs/dbraw/zinc/08/19/25/209081925.db2.gz	CFEQIEBFWZIVLP-UHFFFAOYSA-N	-1	0	359.279	-0.926	1	0		FBAFRM
CCOC(=O)CN(CCn1cnc2c1nc[nH]c2=O)CC[P@@](=O)([O-])O	ZINC000095580453	209082082	/nfs/dbraw/zinc/08/20/82/209082082.db2.gz	AUDPLIWGHONCIY-UHFFFAOYSA-N	-1	0	373.306	-0.838	1	0		FBAFRM
O=C([O-])c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c2ccccc2c1O	ZINC000095914921	291024496	/nfs/dbraw/zinc/02/44/96/291024496.db2.gz	SGTNXGSCHXKQJX-QNOGJNQQSA-N	-1	0	366.322	-0.578	1	0	biogenic,in-vitro	FBAFRM
COc1ccc2c(c1)c(=O)c(C(=O)[O-])cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000096274153	222108711	/nfs/dbraw/zinc/10/87/11/222108711.db2.gz	QONZEMMJKRKLNS-NMFUWQPSSA-N	-1	0	351.311	-0.680	1	0		FBAFRM
COc1ccc2c(=O)c(C(=O)[O-])cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1	ZINC000096274154	222108934	/nfs/dbraw/zinc/10/89/34/222108934.db2.gz	UUMMYAUWZRMAHZ-NMFUWQPSSA-N	-1	0	351.311	-0.680	1	0		FBAFRM
O=c1[nH]c(Cl)nc2c(C[NH2+][C@H](CO)COP(=O)([O-])[O-])c[nH]c21	ZINC000096282352	222109665	/nfs/dbraw/zinc/10/96/65/222109665.db2.gz	WFCRTCKNZVVKDZ-ZCFIWIBFSA-N	-1	0	352.671	-0.536	1	0		FBAFRM
Nc1nc2c(C[NH2+][C@H](CO)CC(F)(F)P(=O)([O-])[O-])c[nH]c2c(=O)[nH]1	ZINC000096282354	209150904	/nfs/dbraw/zinc/15/09/04/209150904.db2.gz	HISWTSYHYJPYCS-LURJTMIESA-N	-1	0	367.249	-0.556	1	0		FBAFRM
O=c1[nH]cnc2c(C[NH2+][C@H](CO)CC(F)(F)P(=O)([O-])[O-])c[nH]c21	ZINC000096282355	222109817	/nfs/dbraw/zinc/10/98/17/222109817.db2.gz	OSLYGQAMRJVANH-ZETCQYMHSA-N	-1	0	352.234	-0.138	1	0		FBAFRM
CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](C)CC	ZINC000096347610	222117593	/nfs/dbraw/zinc/11/75/93/222117593.db2.gz	RFNNDNGXWCBNGK-JZRPKSSGSA-N	-1	0	370.402	-0.077	1	0	in-vitro	FBAFRM
CN1CN(C)C(=O)c2c1nc1n2c(=O)/c(=C/[O-])c(=O)n1Cc1ccccc1	ZINC000101166468	209222177	/nfs/dbraw/zinc/22/21/77/209222177.db2.gz	PSXODLLAEJRJRW-FMIVXFBMSA-N	-1	0	367.365	-0.601	1	0		FBAFRM
CC(=O)O[C@H]1[C@H](OC(C)=O)C[C@](OC(C)=O)(C(=O)[O-])C[C@H]1OC(C)=O	ZINC000101864075	222286234	/nfs/dbraw/zinc/28/62/34/222286234.db2.gz	AQDXBJGFGAIZBE-BHPKHCPMSA-N	-1	0	360.315	-0.038	1	0		FBAFRM
Nc1ncnc2c1[nH]c(=S)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000165726447	206242917	/nfs/dbraw/zinc/24/29/17/206242917.db2.gz	HMVCOYKGRIPUNJ-UUOKFMHZSA-N	-1	0	361.276	-0.529	1	0		FBAFRM
CC1(C)[C@@H](C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3ccccc3)[C@@H]2[S@@]1=O	ZINC000169295345	206248656	/nfs/dbraw/zinc/24/86/56/206248656.db2.gz	FCZNNHHXCFARDY-ZFAJRTIHSA-N	-1	0	350.396	-0.124	1	0		FBAFRM
O=C([O-])C[C@@H](CCc1ccccc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169304038	206249222	/nfs/dbraw/zinc/24/92/22/206249222.db2.gz	HRYIDVZLDQBLFF-QQEBABPVSA-N	-1	0	356.371	-0.721	1	0		FBAFRM
Nc1nc2c(ncnc2Cl)n1[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O	ZINC000169326406	206251133	/nfs/dbraw/zinc/25/11/33/206251133.db2.gz	PAKPDWNCDVNSBE-UUOKFMHZSA-N	-1	0	363.654	-0.164	1	0		FBAFRM
O=C1[C@@H]2C[C@@H]3O[C@@]2([C@@H]([P@@](=O)([O-])O)N1Cc1ccccc1)[C@@H](O)[C@H]3O	ZINC000169336151	206252635	/nfs/dbraw/zinc/25/26/35/206252635.db2.gz	VJWFYDNYJDMVDR-OOAGNDBOSA-N	-1	0	355.283	-0.588	1	0		FBAFRM
O=C1[C@@H]2C[C@@H]3O[C@]2([C@H](O)[C@H]3O)[C@@H]([P@@](=O)([O-])O)N1Cc1ccccc1	ZINC000169336153	206252595	/nfs/dbraw/zinc/25/25/95/206252595.db2.gz	VJWFYDNYJDMVDR-WKKWAXIPSA-N	-1	0	355.283	-0.588	1	0		FBAFRM
COc1c(C)c2c(c(O)c1C[C@@H](O)[C@@](C)(O)[C@@H](O)CC(=O)[O-])C(=O)OC2	ZINC000169727667	206254656	/nfs/dbraw/zinc/25/46/56/206254656.db2.gz	HACULPQANLUFJL-VGTOOOLASA-N	-1	0	370.354	-0.130	1	0		FBAFRM
COc1c(C)c2c(c(O)c1C[C@H](O)[C@](C)(O)[C@@H](O)CC(=O)[O-])C(=O)OC2	ZINC000169727670	222569046	/nfs/dbraw/zinc/56/90/46/222569046.db2.gz	HACULPQANLUFJL-DINDLPBHSA-N	-1	0	370.354	-0.130	1	0		FBAFRM
C[C@]1(Cn2cc([Si](C)(C)C)nn2)[C@H](C(=O)[O-])[C@H]2C(=O)C[C@@H]2S1(=O)=O	ZINC000169971559	206268538	/nfs/dbraw/zinc/26/85/38/206268538.db2.gz	NNBVKIUYCIQKNA-HVTMNAMFSA-N	-1	0	371.491	-0.331	1	0		FBAFRM
C[C@]1(Cn2cc([Si](C)(C)C)nn2)[C@H](C(=O)[O-])[C@@H]2C(=O)C[C@H]2S1(=O)=O	ZINC000169971563	206268070	/nfs/dbraw/zinc/26/80/70/206268070.db2.gz	NNBVKIUYCIQKNA-WUWHUORYSA-N	-1	0	371.491	-0.331	1	0		FBAFRM
C[C@]1(Cn2cc([Si](C)(C)C)nn2)[C@H](C(=O)[O-])[C@H]2C(=O)C[C@H]2S1(=O)=O	ZINC000169971565	206268676	/nfs/dbraw/zinc/26/86/76/206268676.db2.gz	NNBVKIUYCIQKNA-XVSYOHENSA-N	-1	0	371.491	-0.331	1	0		FBAFRM
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000022066486	484407267	/nfs/dbraw/zinc/40/72/67/484407267.db2.gz	UTTLUAQBFYOVMO-GRYWWWGRSA-N	-1	0	368.294	-0.927	2	0		FBAFRM