smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[n-]1	ZINC000005544939	295687878	/nfs/dbraw/zinc/68/78/78/295687878.db2.gz	JKOGHSYGGIVPJV-BDXYJKHTSA-N	-1	0	323.758	-1.004	40	0		DAABRM
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@](C)=O	ZINC000005351470	181233213	/nfs/dbraw/zinc/23/32/13/181233213.db2.gz	GVKNNGSGOIYHSQ-PBFCKEBOSA-N	-1	0	315.351	-1.760	40	0		DAABRM
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@H](CO)C[S@](C)=O	ZINC000005351474	181233360	/nfs/dbraw/zinc/23/33/60/181233360.db2.gz	GVKNNGSGOIYHSQ-CLTMPJROSA-N	-1	0	315.351	-1.760	40	0		DAABRM
O=C([O-])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1	ZINC000003010476	372764378	/nfs/dbraw/zinc/76/43/78/372764378.db2.gz	GVCTYSKUHKXJDZ-BDAKNGLRSA-N	-1	0	323.309	-2.084	40	0		DAABRM
C[C@@H](O)[C@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812398	296202018	/nfs/dbraw/zinc/20/20/18/296202018.db2.gz	XKGFBXMVLNFKCK-MXGCPANSSA-N	-1	0	310.259	-3.395	40	0		DAABRM
O=c1[n-]c(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000038580966	183003764	/nfs/dbraw/zinc/00/37/64/183003764.db2.gz	NDSPCQCIHGSYAS-UUOKFMHZSA-N	-1	0	302.674	-1.203	40	0		DAABRM
C[C@H](O)[C@@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812392	299527382	/nfs/dbraw/zinc/52/73/82/299527382.db2.gz	XKGFBXMVLNFKCK-HBFZMRAZSA-N	-1	0	310.259	-3.395	40	0		DAABRM
Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000061947659	184198050	/nfs/dbraw/zinc/19/80/50/184198050.db2.gz	GSRRMZKNGWBOAT-XVFCMESISA-N	-1	0	323.283	-2.736	40	0		DAABRM
O=C([O-])Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000514288253	257216065	/nfs/dbraw/zinc/21/60/65/257216065.db2.gz	YHJWCNZGHBFVTB-RGCYKPLRSA-N	-1	0	314.290	-1.508	40	0	biogenic,in-vitro	DAABRM
O=c1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000003650321	257219135	/nfs/dbraw/zinc/21/91/35/257219135.db2.gz	HWDMHJDYMFRXOX-MLQRGLMKSA-N	-1	0	306.167	-1.689	40	0		DAABRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])C[C@H]1[C@H](O)[C@H](O)CO	ZINC000245239868	278151190	/nfs/dbraw/zinc/15/11/90/278151190.db2.gz	MVRBVXKQSYKAGV-MDSQIXJUSA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@H](O)CO	ZINC000044790306	278151269	/nfs/dbraw/zinc/15/12/69/278151269.db2.gz	SQVRNKJHWKZAKO-QYLTUAQSSA-N	-1	0	309.271	-3.872	40	0	in-vitro	DAABRM
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO	ZINC000071789683	278151277	/nfs/dbraw/zinc/15/12/77/278151277.db2.gz	SQVRNKJHWKZAKO-YULWYQLHSA-N	-1	0	309.271	-3.872	40	0	in-vitro	DAABRM
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)[O-])C[C@H]1[C@H](O)[C@H](O)CO	ZINC000245239867	278151432	/nfs/dbraw/zinc/15/14/32/278151432.db2.gz	MVRBVXKQSYKAGV-DZXYHILESA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(=O)N[C@H]([C@H](O)CC(=O)C(=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004523370	181119528	/nfs/dbraw/zinc/11/95/28/181119528.db2.gz	KBGAYAKRZNYFFG-GRUVDUQJSA-N	-1	0	309.271	-4.029	40	0		DAABRM
O=S(=O)(Cc1ccccc1)[N-][C@H]1[C@@H](O)[C@H](O)CO[C@@H]1O	ZINC000004897576	181169271	/nfs/dbraw/zinc/16/92/71/181169271.db2.gz	UDPVEKRRGBXJQU-RHYQMDGZSA-N	-1	0	303.336	-1.455	40	0		DAABRM
O=C([O-])[C@@H](O)CC[NH2+][C@@H](CC[N@@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000005134109	304096852	/nfs/dbraw/zinc/09/68/52/304096852.db2.gz	CUZKLRTTYZOCSD-CIUDSAMLSA-N	-1	0	304.299	-1.586	40	0	in-man	DAABRM
CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000001725819	372761806	/nfs/dbraw/zinc/76/18/06/372761806.db2.gz	AFBMFDUMVALZAP-UWVGGRQHSA-N	-1	0	319.266	-1.386	40	0		DAABRM
Cn1nccc1[C@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-]	ZINC000402633372	372770002	/nfs/dbraw/zinc/77/00/02/372770002.db2.gz	FYIIMJASYMCHBC-VIFPVBQESA-N	-1	0	304.328	-1.288	40	0		DAABRM
NC(=O)C(C(N)=O)c1cc(N2CCC[C@@H](C(=O)[O-])C2)ncn1	ZINC000225010217	373088355	/nfs/dbraw/zinc/08/83/55/373088355.db2.gz	RNLLLZIWEPKFTO-SSDOTTSWSA-N	-1	0	307.310	-1.168	40	0		DAABRM
O=C([O-])COC(=O)[C@H](CCCNC(=O)CO)NC(=O)CO	ZINC000247369762	373138800	/nfs/dbraw/zinc/13/88/00/373138800.db2.gz	GUWWKBQATNNPLJ-ZETCQYMHSA-N	-1	0	306.271	-3.020	40	0		DAABRM
O=c1[nH]c(=O)n([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)cc1F	ZINC000138146323	373363409	/nfs/dbraw/zinc/36/34/09/373363409.db2.gz	PWMONNQGKGCANX-UAKXSSHOSA-N	-1	0	324.157	-1.550	40	0		DAABRM
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c1N	ZINC000022047759	182306112	/nfs/dbraw/zinc/30/61/12/182306112.db2.gz	QQDWJBYNAORJHB-UUOKFMHZSA-N	-1	0	320.198	-1.662	40	0	in-vitro	DAABRM
O=C([O-])C(CCO)(CCO)[C@@H](CCO)N1C(=O)C=CC1=O	ZINC000044563741	183422289	/nfs/dbraw/zinc/42/22/89/183422289.db2.gz	AMOPUHDFPSFVHL-SECBINFHSA-N	-1	0	301.295	-1.502	40	0		DAABRM
CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)[O-]	ZINC000001725821	285760838	/nfs/dbraw/zinc/76/08/38/285760838.db2.gz	AFBMFDUMVALZAP-VHSXEESVSA-N	-1	0	319.266	-1.386	40	0		DAABRM
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000004293691	278151363	/nfs/dbraw/zinc/15/13/63/278151363.db2.gz	SQVRNKJHWKZAKO-AFFLNRCMSA-N	-1	0	309.271	-3.872	40	0	in-vitro	DAABRM
CC(=O)N[C@H]1[C@@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000002586055	278181977	/nfs/dbraw/zinc/18/19/77/278181977.db2.gz	SQVRNKJHWKZAKO-LMZCWSDNSA-N	-1	0	309.271	-3.872	40	0	in-vitro	DAABRM
O=c1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)[nH]1	ZINC000008382217	545663014	/nfs/dbraw/zinc/66/30/14/545663014.db2.gz	HWDMHJDYMFRXOX-VXUIKNBNSA-N	-1	0	306.167	-1.689	40	0		DAABRM
Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)n1	ZINC000004521347	181119640	/nfs/dbraw/zinc/11/96/40/181119640.db2.gz	NMPZCCZXCOMSDQ-UCVXFZOQSA-N	-1	0	305.183	-1.400	40	0	biogenic,in-vitro	DAABRM
Cn1nccc1[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-]	ZINC000402633371	372768483	/nfs/dbraw/zinc/76/84/83/372768483.db2.gz	FYIIMJASYMCHBC-SECBINFHSA-N	-1	0	304.328	-1.288	40	0		DAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)[n-]1	ZINC000008655924	372771299	/nfs/dbraw/zinc/77/12/99/372771299.db2.gz	VSJOLCXIFHQZRD-DALOQIEPSA-N	-1	0	318.286	-3.428	40	0		DAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[n-]1	ZINC000011592984	372776579	/nfs/dbraw/zinc/77/65/79/372776579.db2.gz	VSJOLCXIFHQZRD-AVIDFEGHSA-N	-1	0	318.286	-3.428	40	0		DAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[n-]1	ZINC000011592983	372776888	/nfs/dbraw/zinc/77/68/88/372776888.db2.gz	VSJOLCXIFHQZRD-IRPHGTLLSA-N	-1	0	318.286	-3.428	40	0		DAABRM
Nc1nc2c(c(N)n1)C[C@@]1(CCN(C(=O)COCC(=O)[O-])C1)O2	ZINC000257337400	373155778	/nfs/dbraw/zinc/15/57/78/373155778.db2.gz	YSQDEVYQMOBUSE-CYBMUJFWSA-N	-1	0	323.309	-1.352	40	0		DAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[n-]1	ZINC000017175013	182078328	/nfs/dbraw/zinc/07/83/28/182078328.db2.gz	BILFJOUETCPSRO-DMGYWXMPSA-N	-1	0	303.271	-3.010	40	0		DAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[n-]1	ZINC000017175014	182078724	/nfs/dbraw/zinc/07/87/24/182078724.db2.gz	BILFJOUETCPSRO-WNCVEWTGSA-N	-1	0	303.271	-3.010	40	0		DAABRM
C[C@@H](OC(=O)[C@H](CCCNC(=O)CO)NC(=O)CO)C(=O)[O-]	ZINC000248287437	373139964	/nfs/dbraw/zinc/13/99/64/373139964.db2.gz	GEQNZJFHVAEYKJ-SFYZADRCSA-N	-1	0	320.298	-2.632	40	0		DAABRM
CC(=O)N[C@H]1[C@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000001532591	373291834	/nfs/dbraw/zinc/29/18/34/373291834.db2.gz	SQVRNKJHWKZAKO-RUEXUQCSSA-N	-1	0	309.271	-3.872	40	0		DAABRM
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)c1N	ZINC000033650194	373280038	/nfs/dbraw/zinc/28/00/38/373280038.db2.gz	QQDWJBYNAORJHB-FJFJXFQQSA-N	-1	0	320.198	-1.662	40	0		DAABRM
C[C@]1(Cn2ccnn2)[C@@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O	ZINC000001483277	373448235	/nfs/dbraw/zinc/44/82/35/373448235.db2.gz	LPQZKKCYTLCDGQ-MRTMQBJTSA-N	-1	0	300.296	-1.523	40	0	in-man	DAABRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@@H](O)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000117013803	373657960	/nfs/dbraw/zinc/65/79/60/373657960.db2.gz	ADIZQDMIBJSAGO-JZISLWQYSA-N	-1	0	311.254	-2.527	40	0		DAABRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000082215861	373659681	/nfs/dbraw/zinc/65/96/81/373659681.db2.gz	ADIZQDMIBJSAGO-NDMSHEEUSA-N	-1	0	311.254	-2.527	40	0		DAABRM
O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000003869889	373692545	/nfs/dbraw/zinc/69/25/45/373692545.db2.gz	JSRLJPSBLDHEIO-VMHSAVOQSA-N	-1	0	308.183	-1.706	40	0		DAABRM
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)[O-])C[C@@H]1[C@H](O)[C@H](O)CO	ZINC000245239869	278151312	/nfs/dbraw/zinc/15/13/12/278151312.db2.gz	MVRBVXKQSYKAGV-YNRRCNEVSA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(C)[C@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005733386	280186877	/nfs/dbraw/zinc/18/68/77/280186877.db2.gz	JHNVKDQXPANPLJ-UEWQFTGXSA-N	-1	0	308.287	-2.120	40	0		DAABRM
NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001529940	340407353	/nfs/dbraw/zinc/40/73/53/340407353.db2.gz	LMKYZBGVKHTLTN-NKWVEPMBSA-N	-1	0	304.303	-1.390	40	0	in-vitro	DAABRM
O=C([O-])C(CCO)(CCO)[C@H](CCO)N1C(=O)C=CC1=O	ZINC000044563739	304026910	/nfs/dbraw/zinc/02/69/10/304026910.db2.gz	AMOPUHDFPSFVHL-VIFPVBQESA-N	-1	0	301.295	-1.502	40	0		DAABRM
CCOC(=O)CNC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000001725818	180892409	/nfs/dbraw/zinc/89/24/09/180892409.db2.gz	AFBMFDUMVALZAP-ZJUUUORDSA-N	-1	0	319.266	-1.386	40	0		DAABRM
O=C([O-])c1cc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000005161733	181211843	/nfs/dbraw/zinc/21/18/43/181211843.db2.gz	SJRWBGQWNUAGPK-RMPHRYRLSA-N	-1	0	315.278	-1.698	40	0		DAABRM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[n-]1	ZINC000005544940	181255438	/nfs/dbraw/zinc/25/54/38/181255438.db2.gz	JKOGHSYGGIVPJV-UUOKFMHZSA-N	-1	0	323.758	-1.004	40	0		DAABRM
O=C([O-])c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000085489768	192513571	/nfs/dbraw/zinc/51/35/71/192513571.db2.gz	CBTFERBMQQAROP-BZNQNGANSA-N	-1	0	316.262	-1.731	40	0	biogenic,in-vitro	DAABRM
O=C([O-])[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000006090987	181311912	/nfs/dbraw/zinc/31/19/12/181311912.db2.gz	LKZGKOYOKVWGFN-UQGZVRACSA-N	-1	0	306.202	-3.260	40	0	in-vitro	DAABRM
Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)n1	ZINC000004521348	541325732	/nfs/dbraw/zinc/32/57/32/541325732.db2.gz	NMPZCCZXCOMSDQ-VXUIKNBNSA-N	-1	0	305.183	-1.400	40	0	biogenic,in-vitro	DAABRM
CC(=O)N[C@H]([C@H](O)CC(=O)C(=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000254698047	202906741	/nfs/dbraw/zinc/90/67/41/202906741.db2.gz	KBGAYAKRZNYFFG-JTBFQXKRSA-N	-1	0	309.271	-4.029	40	0		DAABRM
CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	ZINC000004557071	372766100	/nfs/dbraw/zinc/76/61/00/372766100.db2.gz	NJRVVFURCKKXOD-BBKRSNOYSA-N	-1	0	323.298	-3.218	40	0		DAABRM
Nc1nc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)ncc1F	ZINC000038819453	373706226	/nfs/dbraw/zinc/70/62/26/373706226.db2.gz	FIJZXXMQOQRFRT-VHBMUUDXSA-N	-1	0	305.218	-2.531	40	0		DAABRM
C[C@@]1(Cn2ccnn2)[C@@H](C(=O)[O-])N2C(=O)C[C@@H]2S1(=O)=O	ZINC000000897245	409398459	/nfs/dbraw/zinc/39/84/59/409398459.db2.gz	LPQZKKCYTLCDGQ-QXFUBDJGSA-N	-1	0	300.296	-1.523	40	0		DAABRM
C[C@@H](C(=O)[O-])N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000262273616	263292583	/nfs/dbraw/zinc/29/25/83/263292583.db2.gz	UIRDNYHIOLMHAJ-NSHDSACASA-N	-1	0	320.415	-1.431	40	0		DAABRM
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])C[C@@H]1[C@H](O)[C@H](O)CO	ZINC000003850716	278150947	/nfs/dbraw/zinc/15/09/47/278150947.db2.gz	MVRBVXKQSYKAGV-BUXPAQDDSA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@@H](O)CO	ZINC000071789682	278151204	/nfs/dbraw/zinc/15/12/04/278151204.db2.gz	SQVRNKJHWKZAKO-FGCODEFGSA-N	-1	0	309.271	-3.872	40	0	in-vitro	DAABRM
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])C[C@@H]1[C@H](O)[C@H](O)CO	ZINC000003850707	278181929	/nfs/dbraw/zinc/18/19/29/278181929.db2.gz	MVRBVXKQSYKAGV-PVPNSNEASA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(C)[C@@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005733090	279799504	/nfs/dbraw/zinc/79/95/04/279799504.db2.gz	JHNVKDQXPANPLJ-WNPHYYBUSA-N	-1	0	308.287	-2.120	40	0		DAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)[n-]1	ZINC000005545823	295447139	/nfs/dbraw/zinc/44/71/39/295447139.db2.gz	VSJOLCXIFHQZRD-NUPWSADLSA-N	-1	0	318.286	-3.428	40	0		DAABRM
O=c1ccn([C@@H]2O[C@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000004095845	181072944	/nfs/dbraw/zinc/07/29/44/181072944.db2.gz	HWDMHJDYMFRXOX-XVFCMESISA-N	-1	0	306.167	-1.689	40	0	endogenous,in-man	DAABRM
CC(=O)N[C@H]([C@H](O)CC(=O)C(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000254698046	202907323	/nfs/dbraw/zinc/90/73/23/202907323.db2.gz	KBGAYAKRZNYFFG-BPKNUMDDSA-N	-1	0	309.271	-4.029	40	0		DAABRM
CCOC(=O)CNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)[O-]	ZINC000001725820	372761794	/nfs/dbraw/zinc/76/17/94/372761794.db2.gz	AFBMFDUMVALZAP-NXEZZACHSA-N	-1	0	319.266	-1.386	40	0		DAABRM
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[n-]1	ZINC000017175466	372781361	/nfs/dbraw/zinc/78/13/61/372781361.db2.gz	JKOGHSYGGIVPJV-FJFJXFQQSA-N	-1	0	323.758	-1.004	40	0		DAABRM
CC1(C)S[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000257219183	373152483	/nfs/dbraw/zinc/15/24/83/373152483.db2.gz	DFWZJTHNTWGVOY-DFBPBFKNSA-N	-1	0	307.324	-2.423	40	0		DAABRM
C[C@H](C(=O)[O-])N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000262273614	263308850	/nfs/dbraw/zinc/30/88/50/263308850.db2.gz	UIRDNYHIOLMHAJ-LLVKDONJSA-N	-1	0	320.415	-1.431	40	0		DAABRM
CC(=O)N[C@@H]([C@H](O)CC(=O)C(=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004523366	278140724	/nfs/dbraw/zinc/14/07/24/278140724.db2.gz	KBGAYAKRZNYFFG-HOQQJHGQSA-N	-1	0	309.271	-4.029	40	0		DAABRM
Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)n1	ZINC000001529416	303502192	/nfs/dbraw/zinc/50/21/92/303502192.db2.gz	NMPZCCZXCOMSDQ-IHBLQFBFSA-N	-1	0	305.183	-1.400	40	0	biogenic,in-vitro	DAABRM
O=C([O-])CC[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000079036671	185147998	/nfs/dbraw/zinc/14/79/98/185147998.db2.gz	PUFNBARRTADWAC-AJGMQJJTSA-N	-1	0	309.271	-3.462	40	0		DAABRM
O=S(=O)(Cc1ccccc1)[N-][C@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	ZINC000004897572	181169110	/nfs/dbraw/zinc/16/91/10/181169110.db2.gz	UDPVEKRRGBXJQU-KKOKHZNYSA-N	-1	0	303.336	-1.455	40	0		DAABRM
O=S(=O)(Cc1ccccc1)[N-][C@@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	ZINC000004897574	181169512	/nfs/dbraw/zinc/16/95/12/181169512.db2.gz	UDPVEKRRGBXJQU-KXNHARMFSA-N	-1	0	303.336	-1.455	40	0		DAABRM
NC(=O)c1ccc([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1	ZINC000005329162	181230286	/nfs/dbraw/zinc/23/02/86/181230286.db2.gz	DELMGLRAJKNHKV-UHFFFAOYSA-N	-1	0	310.291	-1.037	40	0		DAABRM
O=C([O-])C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000006779829	181386495	/nfs/dbraw/zinc/38/64/95/181386495.db2.gz	FDZCPKBVFSOTDA-NPVTYPGSSA-N	-1	0	314.250	-2.754	40	0		DAABRM
O=C([O-])C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000033864899	372791490	/nfs/dbraw/zinc/79/14/90/372791490.db2.gz	FDZCPKBVFSOTDA-TYDSZONLSA-N	-1	0	314.250	-2.754	40	0		DAABRM
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[n-]1	ZINC000017175467	372781250	/nfs/dbraw/zinc/78/12/50/372781250.db2.gz	JKOGHSYGGIVPJV-ICKFSKTQSA-N	-1	0	323.758	-1.004	40	0		DAABRM
C[C@@H](OC(=O)[C@@H](CCCNC(=O)CO)NC(=O)CO)C(=O)[O-]	ZINC000248287435	373139957	/nfs/dbraw/zinc/13/99/57/373139957.db2.gz	GEQNZJFHVAEYKJ-HTQZYQBOSA-N	-1	0	320.298	-2.632	40	0		DAABRM
O=C([O-])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000003010482	373312726	/nfs/dbraw/zinc/31/27/26/373312726.db2.gz	GVCTYSKUHKXJDZ-IUCAKERBSA-N	-1	0	323.309	-2.084	40	0		DAABRM
Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)n1	ZINC000004521349	373368503	/nfs/dbraw/zinc/36/85/03/373368503.db2.gz	NMPZCCZXCOMSDQ-MLQRGLMKSA-N	-1	0	305.183	-1.400	40	0	biogenic,in-vitro	DAABRM
CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC000016123778	373615880	/nfs/dbraw/zinc/61/58/80/373615880.db2.gz	NJRVVFURCKKXOD-FFCWFDRBSA-N	-1	0	323.298	-3.218	40	0		DAABRM
C[C@H](O)[C@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812397	299536368	/nfs/dbraw/zinc/53/63/68/299536368.db2.gz	XKGFBXMVLNFKCK-AVDKMFPGSA-N	-1	0	310.259	-3.395	40	0		DAABRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004081651	278182502	/nfs/dbraw/zinc/18/25/02/278182502.db2.gz	SQVRNKJHWKZAKO-YRMXFSIDSA-N	-1	0	309.271	-3.872	40	0	endogenous,in-man	DAABRM
CC(C)[C@@H](C(=O)[O-])N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005733092	279799262	/nfs/dbraw/zinc/79/92/62/279799262.db2.gz	JHNVKDQXPANPLJ-LALMQGGXSA-N	-1	0	308.287	-2.120	40	0		DAABRM
NC(=[NH2+])NCCC[C@H]([NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001529939	303219832	/nfs/dbraw/zinc/21/98/32/303219832.db2.gz	LMKYZBGVKHTLTN-BQBZGAKWSA-N	-1	0	304.303	-1.390	40	0		DAABRM
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2O)c1N	ZINC000017142115	303352999	/nfs/dbraw/zinc/35/29/99/303352999.db2.gz	QQDWJBYNAORJHB-GFRUICAKSA-N	-1	0	320.198	-1.662	40	0		DAABRM
O=c1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@@H]32)c(=O)[nH]1	ZINC000008382216	545664064	/nfs/dbraw/zinc/66/40/64/545664064.db2.gz	HWDMHJDYMFRXOX-UCVXFZOQSA-N	-1	0	306.167	-1.689	40	0		DAABRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)C[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000003850706	181050320	/nfs/dbraw/zinc/05/03/20/181050320.db2.gz	MVRBVXKQSYKAGV-CSPOZKQCSA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(=O)N[C@@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004523373	181119246	/nfs/dbraw/zinc/11/92/46/181119246.db2.gz	KBGAYAKRZNYFFG-SSEFDENASA-N	-1	0	309.271	-4.029	40	0		DAABRM
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[n-]1	ZINC000005544759	181255207	/nfs/dbraw/zinc/25/52/07/181255207.db2.gz	BILFJOUETCPSRO-MELKFHRFSA-N	-1	0	303.271	-3.010	40	0		DAABRM
Nc1nc2c(c(N)n1)C[C@]1(CCN(C(=O)COCC(=O)[O-])C1)O2	ZINC000257337401	203060822	/nfs/dbraw/zinc/06/08/22/203060822.db2.gz	YSQDEVYQMOBUSE-ZDUSSCGKSA-N	-1	0	323.309	-1.352	40	0		DAABRM
COCCn1c(=O)[nH]c(C(=O)[O-])c(CN2CCOCC2)c1=O	ZINC000222654260	373085529	/nfs/dbraw/zinc/08/55/29/373085529.db2.gz	BQIONWFZQOJGFO-UHFFFAOYSA-N	-1	0	313.310	-1.287	40	0		DAABRM
C[C@H](OC(=O)[C@H](CCCNC(=O)CO)NC(=O)CO)C(=O)[O-]	ZINC000248287438	373139675	/nfs/dbraw/zinc/13/96/75/373139675.db2.gz	GEQNZJFHVAEYKJ-YUMQZZPRSA-N	-1	0	320.298	-2.632	40	0		DAABRM
C[C@@H](O)[C@@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005812394	296197359	/nfs/dbraw/zinc/19/73/59/296197359.db2.gz	XKGFBXMVLNFKCK-IWIVTLFVSA-N	-1	0	310.259	-3.395	40	0		DAABRM
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@@H]2O)c1N	ZINC000255997527	373279804	/nfs/dbraw/zinc/27/98/04/373279804.db2.gz	QQDWJBYNAORJHB-FTWQFJAYSA-N	-1	0	320.198	-1.662	40	0		DAABRM
Cc1nc2c(=O)[nH]c(N)nc2n([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	ZINC000044021416	183392630	/nfs/dbraw/zinc/39/26/30/183392630.db2.gz	JLRZYRWHZVUTAV-RRKCRQDMSA-N	-1	0	309.282	-1.989	40	0		DAABRM
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000003870086	278151169	/nfs/dbraw/zinc/15/11/69/278151169.db2.gz	SQVRNKJHWKZAKO-QPXYYRDESA-N	-1	0	309.271	-3.872	40	0	in-vitro	DAABRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])C[C@@H]1[C@H](O)[C@H](O)CO	ZINC000013409651	278151299	/nfs/dbraw/zinc/15/12/99/278151299.db2.gz	MVRBVXKQSYKAGV-FDBSGGBOSA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)CO)C[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000003850704	278151878	/nfs/dbraw/zinc/15/18/78/278151878.db2.gz	MVRBVXKQSYKAGV-JJFRLHMOSA-N	-1	0	307.299	-3.208	40	0		DAABRM
CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004523376	278176193	/nfs/dbraw/zinc/17/61/93/278176193.db2.gz	KBGAYAKRZNYFFG-HFJFPFSUSA-N	-1	0	309.271	-4.029	40	0		DAABRM
CC(=O)N[C@H]([C@H](O)CC(=O)C(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000254698048	278176430	/nfs/dbraw/zinc/17/64/30/278176430.db2.gz	KBGAYAKRZNYFFG-YXCNIWHNSA-N	-1	0	309.271	-4.029	40	0		DAABRM
CC(C)[C@H](C(=O)[O-])N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	ZINC000005733388	280186758	/nfs/dbraw/zinc/18/67/58/280186758.db2.gz	JHNVKDQXPANPLJ-VCMDJLOCSA-N	-1	0	308.287	-2.120	40	0		DAABRM
NC(=O)C(C(N)=O)c1cc(N2CCC[C@H](C(=O)[O-])C2)ncn1	ZINC000260679551	333524410	/nfs/dbraw/zinc/52/44/10/333524410.db2.gz	RNLLLZIWEPKFTO-ZETCQYMHSA-N	-1	0	307.310	-1.168	40	0		DAABRM
O=S(=O)(Cc1ccccc1)[N-][C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O	ZINC000004897575	181169427	/nfs/dbraw/zinc/16/94/27/181169427.db2.gz	UDPVEKRRGBXJQU-WYUUTHIRSA-N	-1	0	303.336	-1.455	40	0		DAABRM
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[n-]1	ZINC000005544758	181255600	/nfs/dbraw/zinc/25/56/00/181255600.db2.gz	BILFJOUETCPSRO-UBAFNQBPSA-N	-1	0	303.271	-3.010	40	0		DAABRM
O=C([O-])COC(=O)[C@@H](CCCNC(=O)CO)NC(=O)CO	ZINC000247369755	202665204	/nfs/dbraw/zinc/66/52/04/202665204.db2.gz	GUWWKBQATNNPLJ-SSDOTTSWSA-N	-1	0	306.271	-3.020	40	0		DAABRM
C[C@H](OC(=O)[C@@H](CCCNC(=O)CO)NC(=O)CO)C(=O)[O-]	ZINC000248287436	202730281	/nfs/dbraw/zinc/73/02/81/202730281.db2.gz	GEQNZJFHVAEYKJ-JGVFFNPUSA-N	-1	0	320.298	-2.632	40	0		DAABRM
Cn1c([O-])c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(=O)n(C)c1=O	ZINC000016188965	373289610	/nfs/dbraw/zinc/28/96/10/373289610.db2.gz	XQHJHJYBWZFTTB-UHFFFAOYSA-N	-1	0	322.277	-1.370	40	0		DAABRM
O=c1[nH]c(=O)n([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]3[C@H]2O)cc1F	ZINC000138146236	373363572	/nfs/dbraw/zinc/36/35/72/373363572.db2.gz	PWMONNQGKGCANX-MNCSTQPFSA-N	-1	0	324.157	-1.550	40	0		DAABRM
C[C@]1(Cn2ccnn2)[C@@H](C(=O)[O-])N2C(=O)C[C@@H]2S1(=O)=O	ZINC000003831504	373448268	/nfs/dbraw/zinc/44/82/68/373448268.db2.gz	LPQZKKCYTLCDGQ-XKSSXDPKSA-N	-1	0	300.296	-1.523	40	0	in-man	DAABRM
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000043509538	183368835	/nfs/dbraw/zinc/36/88/35/183368835.db2.gz	SQVRNKJHWKZAKO-YZVZMWDSSA-N	-1	0	309.271	-3.872	40	0	in-vitro	DAABRM
O=c1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)[nH]1	ZINC000001529418	304819050	/nfs/dbraw/zinc/81/90/50/304819050.db2.gz	HWDMHJDYMFRXOX-IHBLQFBFSA-N	-1	0	306.167	-1.689	40	0		DAABRM