smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@@H]1[C@H](Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000001677555	194131062	/nfs/dbraw/zinc/13/10/62/194131062.db2.gz	CVPYGJSGINDVOV-MVBLQPKNSA-N	-1	0	481.531	-0.750	40	0		JBABRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@@H]2SC1	ZINC000003830395	194361874	/nfs/dbraw/zinc/36/18/74/194361874.db2.gz	OLVCFLKTBJRLHI-KFNAQCHYSA-N	-1	0	462.513	-0.226	40	0	in-man	JBABRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@@H]2SC1	ZINC000003830398	194361853	/nfs/dbraw/zinc/36/18/53/194361853.db2.gz	RRJHESVQVSRQEX-MRRJBJDNSA-N	-1	0	490.523	-0.045	40	0	in-man	JBABRM
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1)C(N)=O	ZINC000003840065	194362739	/nfs/dbraw/zinc/36/27/39/194362739.db2.gz	WDXBCJPOIXCSHS-YKTARERQSA-N	-1	0	453.536	-0.036	40	0	biogenic,in-vitro	JBABRM
CC(C)C[C@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000003872461	194365502	/nfs/dbraw/zinc/36/55/02/194365502.db2.gz	QFAADIRHLBXJJS-PTTAZLHSSA-N	-1	0	474.555	-0.954	40	0	in-vitro	JBABRM
CC(C)C[C@H]([NH3+])[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000003872463	194365586	/nfs/dbraw/zinc/36/55/86/194365586.db2.gz	QFAADIRHLBXJJS-XPYWIHLFSA-N	-1	0	474.555	-0.954	40	0	in-vitro	JBABRM
O=C([O-])CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1	ZINC000004147911	527573337	/nfs/dbraw/zinc/57/33/37/527573337.db2.gz	YNKZYUYLBQLGSA-XAMWDVODSA-N	-1	0	474.474	-0.010	40	0	biogenic,in-vitro	JBABRM
C[C@@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)CSCC(=O)[O-])C(N)=O	ZINC000004221684	525276556	/nfs/dbraw/zinc/27/65/56/525276556.db2.gz	AOUDWUFNYFYQRN-WOPDTQHZSA-N	-1	0	492.601	-0.806	40	0	biogenic,in-vitro	JBABRM
Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)COCC(=O)[O-])[C@H](C(=O)N[C@H](CC(C)C)C(N)=O)C1	ZINC000004221709	526445906	/nfs/dbraw/zinc/44/59/06/526445906.db2.gz	HQODKAVWXJSNLI-MJBXVCDLSA-N	-1	0	498.562	-0.947	40	0	biogenic,in-vitro	JBABRM
CC(C)C[C@@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)C1)C(N)=O	ZINC000004221838	519243531	/nfs/dbraw/zinc/24/35/31/519243531.db2.gz	GGCRVLSZCKODQA-CFKLKRGKSA-N	-1	0	471.551	-0.841	40	0	biogenic,in-vitro	JBABRM
Nc1nc(=O)c2c([nH]1)NC[C@H]1C[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000004228269	194385377	/nfs/dbraw/zinc/38/53/77/194385377.db2.gz	MEANFMOQMXYMCT-STQMWFEESA-O	-1	0	456.439	-0.614	40	0	in-vitro,metabolite	JBABRM
Nc1nc(=O)c2c([nH]1)NC[C@@H]1C[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000004228270	194385356	/nfs/dbraw/zinc/38/53/56/194385356.db2.gz	MEANFMOQMXYMCT-OLZOCXBDSA-O	-1	0	456.439	-0.614	40	0	endogenous,in-man	JBABRM
O=C([O-])CSCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2	ZINC000004259933	527620931	/nfs/dbraw/zinc/62/09/31/527620931.db2.gz	GFJWAYHRGQFKAX-BNBDDXAPSA-N	-1	0	465.444	-0.165	40	0	biogenic,in-vitro	JBABRM
O=C([O-])CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1	ZINC000004259934	527572944	/nfs/dbraw/zinc/57/29/44/527572944.db2.gz	DZORWEXBWKQHKH-LBTBCDHLSA-N	-1	0	456.419	-0.266	40	0	biogenic,in-vitro	JBABRM
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1	ZINC000004522257	194391613	/nfs/dbraw/zinc/39/16/13/194391613.db2.gz	CVPYGJSGINDVOV-VRCPBSEVSA-N	-1	0	481.531	-0.750	40	0		JBABRM
CC(=O)N[C@H]1[C@H](Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004522258	194391551	/nfs/dbraw/zinc/39/15/51/194391551.db2.gz	CVPYGJSGINDVOV-FAJAVTLNSA-N	-1	0	481.531	-0.750	40	0		JBABRM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1	ZINC000004522259	194391647	/nfs/dbraw/zinc/39/16/47/194391647.db2.gz	CVPYGJSGINDVOV-UVBQOVKKSA-N	-1	0	481.531	-0.750	40	0		JBABRM
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000004705870	194393819	/nfs/dbraw/zinc/39/38/19/194393819.db2.gz	KGJQEARCAAWMOO-JKEDJMADSA-N	-1	0	481.531	-0.750	40	0		JBABRM
CC(=O)N[C@H]1[C@H](Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004705871	194393750	/nfs/dbraw/zinc/39/37/50/194393750.db2.gz	KGJQEARCAAWMOO-BRIYLRKRSA-N	-1	0	481.531	-0.750	40	0		JBABRM
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000004705872	194393757	/nfs/dbraw/zinc/39/37/57/194393757.db2.gz	KGJQEARCAAWMOO-OYSTVDSJSA-N	-1	0	481.531	-0.750	40	0		JBABRM
CC(=O)N[C@@H]1[C@H](Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004705873	194393862	/nfs/dbraw/zinc/39/38/62/194393862.db2.gz	KGJQEARCAAWMOO-QXCZDIPSSA-N	-1	0	481.531	-0.750	40	0		JBABRM
CSc1nc2c(nc(C)c(=O)n2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[n-]1	ZINC000005724186	526213965	/nfs/dbraw/zinc/21/39/65/526213965.db2.gz	OCGCRXHKNHZQSV-OPWYMKIUSA-N	-1	0	482.471	-0.166	40	0		JBABRM
CSc1nc2c(nc(C)c(=O)n2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[n-]1	ZINC000005724187	526214933	/nfs/dbraw/zinc/21/49/33/526214933.db2.gz	OCGCRXHKNHZQSV-XWXWGSFUSA-N	-1	0	482.471	-0.166	40	0		JBABRM
CCNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O	ZINC000009228229	555001917	/nfs/dbraw/zinc/00/19/17/555001917.db2.gz	PAOANWZGLPPROA-FBAVSBLXSA-N	-1	0	499.528	-0.164	40	0	in-vitro	JBABRM
CCNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@@H](O)[C@@H]1O	ZINC000009228252	555001895	/nfs/dbraw/zinc/00/18/95/555001895.db2.gz	PAOANWZGLPPROA-AYMMHLMVSA-N	-1	0	499.528	-0.164	40	0		JBABRM
COC(=O)CC(=Nc1ccc(S(=O)(=O)[N-]c2cc(OC)nc(OC)n2)cc1)C(=O)NCCO	ZINC000012322096	555952088	/nfs/dbraw/zinc/95/20/88/555952088.db2.gz	UZRWEAWGSYVCGS-UVTDQMKNSA-N	-1	0	481.487	-0.128	40	0		JBABRM
CCNc1nc(NC(C)C)nc(SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])n1	ZINC000012501644	520358100	/nfs/dbraw/zinc/35/81/00/520358100.db2.gz	WDLCRTLULMGVMR-WDEREUQCSA-N	-1	0	486.555	-0.907	40	0	in-vivo	JBABRM
CNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](O[C@@H](C)C(=O)[O-])[C@@H]1OC(C)=O	ZINC000012652941	195077035	/nfs/dbraw/zinc/07/70/35/195077035.db2.gz	BDHUYBIAWAQHED-QGXGZEMLSA-N	-1	0	452.460	-0.031	40	0		JBABRM
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4CCS(=O)(=O)C4)CC3)nc21	ZINC000013644295	555549646	/nfs/dbraw/zinc/54/96/46/555549646.db2.gz	BMORXDVHWQRXIG-GFCCVEGCSA-N	-1	0	480.572	-0.307	40	0		JBABRM
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H]4CCS(=O)(=O)C4)CC3)nc21	ZINC000013644299	555549638	/nfs/dbraw/zinc/54/96/38/555549638.db2.gz	BMORXDVHWQRXIG-LBPRGKRZSA-N	-1	0	480.572	-0.307	40	0		JBABRM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@H]1Oc1ccc2c(C)cc(=O)oc2c1	ZINC000015020084	555863420	/nfs/dbraw/zinc/86/34/20/555863420.db2.gz	FEMWMNCEGXUBRL-JVNHZCFISA-N	-1	0	459.429	-0.749	40	0	in-vitro	JBABRM
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000015721440	555955973	/nfs/dbraw/zinc/95/59/73/555955973.db2.gz	XSYKVGBBBLUSAQ-WSMBLCCSSA-N	-1	0	470.523	-0.835	40	0		JBABRM
CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000016051674	519225552	/nfs/dbraw/zinc/22/55/52/519225552.db2.gz	QFAADIRHLBXJJS-FITYOTRXSA-N	-1	0	474.555	-0.954	40	0	in-vitro	JBABRM
Nc1nnc2nc(C(=C([O-])c3ccccc3Cl)c3nc4nnc(N)n4[nH]c3=O)c(=O)[nH]n12	ZINC000016952645	556183877	/nfs/dbraw/zinc/18/38/77/556183877.db2.gz	GBHLWOWKHNDSEW-UHFFFAOYSA-N	-1	0	454.798	-0.404	40	0		JBABRM
CSc1nc2c(nc(C)c(=O)n2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[n-]1	ZINC000017217592	556242449	/nfs/dbraw/zinc/24/24/49/556242449.db2.gz	OCGCRXHKNHZQSV-GNTLTTKYSA-N	-1	0	482.471	-0.166	40	0		JBABRM
CSc1nc2c(nc(C)c(=O)n2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[n-]1	ZINC000017217594	556242381	/nfs/dbraw/zinc/24/23/81/556242381.db2.gz	OCGCRXHKNHZQSV-IUWMUCMRSA-N	-1	0	482.471	-0.166	40	0		JBABRM
CC(=O)OC[C@H]1O[C@@H](c2nnn[n-]2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000024718583	556147156	/nfs/dbraw/zinc/14/71/56/556147156.db2.gz	ITUHKQKNNASPDS-DUQPFJRNSA-N	-1	0	487.425	-0.269	40	0		JBABRM
CC(C)C[C@H]([NH3+])[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000027420460	556278081	/nfs/dbraw/zinc/27/80/81/556278081.db2.gz	QFAADIRHLBXJJS-AYIQCDPPSA-N	-1	0	474.555	-0.954	40	0		JBABRM
CC(C)C[C@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000027420465	556278136	/nfs/dbraw/zinc/27/81/36/556278136.db2.gz	QFAADIRHLBXJJS-HNWLLIRGSA-N	-1	0	474.555	-0.954	40	0		JBABRM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1	ZINC000031394683	556396539	/nfs/dbraw/zinc/39/65/39/556396539.db2.gz	FEMWMNCEGXUBRL-FGTAOJJYSA-N	-1	0	459.429	-0.749	40	0	in-vitro	JBABRM
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)[O-]	ZINC000034249206	1069699079	/nfs/dbraw/zinc/69/90/79/1069699079.db2.gz	XVVLEAQJQOTYFV-UHFFFAOYSA-N	-1	0	486.555	-0.133	40	0		JBABRM
O=C([O-])[C@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000035458004	526316150	/nfs/dbraw/zinc/31/61/50/526316150.db2.gz	FBYUVKSLELLKPY-DBSLVLELSA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
O=C([O-])[C@@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000035458008	527658217	/nfs/dbraw/zinc/65/82/17/527658217.db2.gz	FBYUVKSLELLKPY-XGZBPKPQSA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
O=C([O-])[C@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000035458011	526316331	/nfs/dbraw/zinc/31/63/31/526316331.db2.gz	FBYUVKSLELLKPY-PYJLDYFOSA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
O=C([O-])[C@@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000035458015	527656731	/nfs/dbraw/zinc/65/67/31/527656731.db2.gz	FBYUVKSLELLKPY-TXPRTWBESA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
CC1=C(C(=O)[O-])/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000035465883	520813671	/nfs/dbraw/zinc/81/36/71/520813671.db2.gz	CBJNLOVRAFQEQH-HMYHBZFMSA-N	-1	0	492.477	-0.135	40	0	biogenic,in-vitro	JBABRM
CC1=C(C(=O)[O-])/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000035465885	520812533	/nfs/dbraw/zinc/81/25/33/520812533.db2.gz	CBJNLOVRAFQEQH-JYKPPRGYSA-N	-1	0	492.477	-0.135	40	0	biogenic,in-vitro	JBABRM
CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071404892	569696994	/nfs/dbraw/zinc/69/69/94/569696994.db2.gz	QFAADIRHLBXJJS-WLGNDBIMSA-N	-1	0	474.555	-0.954	40	0		JBABRM
CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071404893	519225276	/nfs/dbraw/zinc/22/52/76/519225276.db2.gz	QFAADIRHLBXJJS-ZLVKTETGSA-N	-1	0	474.555	-0.954	40	0		JBABRM
CC(C)C[C@H]([NH3+])[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789697	569698470	/nfs/dbraw/zinc/69/84/70/569698470.db2.gz	QFAADIRHLBXJJS-CNLQAYEWSA-N	-1	0	474.555	-0.954	40	0	in-vitro	JBABRM
CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789698	569698432	/nfs/dbraw/zinc/69/84/32/569698432.db2.gz	QFAADIRHLBXJJS-HSMRXVHUSA-N	-1	0	474.555	-0.954	40	0	in-vitro	JBABRM
CC(C)C[C@H]([NH3+])[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789699	569698515	/nfs/dbraw/zinc/69/85/15/569698515.db2.gz	QFAADIRHLBXJJS-IHWGESPNSA-N	-1	0	474.555	-0.954	40	0	in-vitro	JBABRM
CC(C)C[C@@H]([NH3+])[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789700	569698539	/nfs/dbraw/zinc/69/85/39/569698539.db2.gz	QFAADIRHLBXJJS-PVTMVUMOSA-N	-1	0	474.555	-0.954	40	0	in-vitro	JBABRM
CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000095535390	569725625	/nfs/dbraw/zinc/72/56/25/569725625.db2.gz	QFAADIRHLBXJJS-XLTGGDBASA-N	-1	0	474.555	-0.954	40	0		JBABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000101843559	569806213	/nfs/dbraw/zinc/80/62/13/569806213.db2.gz	RNPLSXLZRGPQCU-KYSXUMIGSA-N	-1	0	478.885	-0.815	40	0	in-vitro	JBABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000101843563	569806266	/nfs/dbraw/zinc/80/62/66/569806266.db2.gz	RNPLSXLZRGPQCU-BWXGDWHBSA-N	-1	0	478.885	-0.815	40	0	in-vitro	JBABRM
CC(C)C[C@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000102181013	569810887	/nfs/dbraw/zinc/81/08/87/569810887.db2.gz	QFAADIRHLBXJJS-DRBLLZIRSA-N	-1	0	474.555	-0.954	40	0		JBABRM
COCCOCCOCCOCCOCCOCCOCCOCCOCC[P@@](=O)([O-])O	ZINC000144847876	569867757	/nfs/dbraw/zinc/86/77/57/569867757.db2.gz	UEQSLJQFVIWCCW-UHFFFAOYSA-N	-1	0	492.499	-0.057	40	0		JBABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000169687154	569871362	/nfs/dbraw/zinc/87/13/62/569871362.db2.gz	RNPLSXLZRGPQCU-CWABUFFLSA-N	-1	0	478.885	-0.815	40	0	in-vitro	JBABRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000169687156	569871382	/nfs/dbraw/zinc/87/13/82/569871382.db2.gz	RNPLSXLZRGPQCU-GTIWYNTRSA-N	-1	0	478.885	-0.815	40	0	in-vitro	JBABRM
O=C1Nc2ccc(Br)cc2C1=N[N-]c1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000205053890	569873995	/nfs/dbraw/zinc/87/39/95/569873995.db2.gz	MGVTZZFPHIZYPT-UHFFFAOYSA-N	-1	0	489.334	-0.808	40	0		JBABRM
NOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-]	ZINC000214945542	569877081	/nfs/dbraw/zinc/87/70/81/569877081.db2.gz	JLSWXOZSYBQIRJ-UHFFFAOYSA-N	-1	0	457.517	-0.516	40	0		JBABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	ZINC000224498116	569946383	/nfs/dbraw/zinc/94/63/83/569946383.db2.gz	UHULMJJJBUGDKT-UHFFFAOYSA-N	-1	0	491.573	-0.125	40	0		JBABRM
CCNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)nc3N)[C@H](O)[C@H]1O	ZINC000247655427	570068675	/nfs/dbraw/zinc/06/86/75/570068675.db2.gz	PAOANWZGLPPROA-IDVKNYFZSA-N	-1	0	499.528	-0.164	40	0	in-vitro	JBABRM
CC(C)C[C@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000248081818	570073570	/nfs/dbraw/zinc/07/35/70/570073570.db2.gz	QFAADIRHLBXJJS-KUHBDSFDSA-N	-1	0	474.555	-0.954	40	0		JBABRM
O=C([O-])[C@@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000253529516	291430361	/nfs/dbraw/zinc/43/03/61/291430361.db2.gz	FBYUVKSLELLKPY-LABIWTTCSA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
O=C([O-])[C@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000253529517	560038153	/nfs/dbraw/zinc/03/81/53/560038153.db2.gz	FBYUVKSLELLKPY-MTWRGDDWSA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
O=C([O-])[C@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000253529518	560038298	/nfs/dbraw/zinc/03/82/98/560038298.db2.gz	FBYUVKSLELLKPY-ORRBMYJJSA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
O=C([O-])[C@@H]1/C(=C/c2ccc(O)cc2)C(=O)O[C@@H]1c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000253529519	560038301	/nfs/dbraw/zinc/03/83/01/560038301.db2.gz	FBYUVKSLELLKPY-QJICFLLISA-N	-1	0	488.445	-0.047	40	0	biogenic,in-vitro	JBABRM
C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCC(=O)[O-])c2)C[C@H]1n1cnc2c1nc(N)nc2N	ZINC000257273936	570130747	/nfs/dbraw/zinc/13/07/47/570130747.db2.gz	NIVPBXJMGGPPQS-DEOKDLAOSA-N	-1	0	471.474	-0.347	40	0		JBABRM
C[C@]1(O)CC2(CCN(C(=O)COCC(=O)[O-])CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O	ZINC000257299136	570138235	/nfs/dbraw/zinc/13/82/35/570138235.db2.gz	ROWPUDCXCPKJLI-SJCJKPOMSA-N	-1	0	490.307	-0.114	40	0		JBABRM
COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287894	560035850	/nfs/dbraw/zinc/03/58/50/560035850.db2.gz	HFZBICMTUYIVRU-PGEOXGRKSA-N	-1	0	486.470	-0.954	40	0	biogenic,in-vitro	JBABRM
COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000514287895	560035753	/nfs/dbraw/zinc/03/57/53/560035753.db2.gz	HFZBICMTUYIVRU-QLLUZJJOSA-N	-1	0	486.470	-0.954	40	0	biogenic,in-vitro	JBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000575424913	1067933537	/nfs/dbraw/zinc/93/35/37/1067933537.db2.gz	CFXWPKMACSFJKC-KBPBESRZSA-N	-1	0	466.559	-0.437	40	0		JBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000575424915	1067933463	/nfs/dbraw/zinc/93/34/63/1067933463.db2.gz	CFXWPKMACSFJKC-KGLIPLIRSA-N	-1	0	466.559	-0.437	40	0		JBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000575424917	1067933602	/nfs/dbraw/zinc/93/36/02/1067933602.db2.gz	CFXWPKMACSFJKC-UONOGXRCSA-N	-1	0	466.559	-0.437	40	0		JBABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000575424918	1067933471	/nfs/dbraw/zinc/93/34/71/1067933471.db2.gz	CFXWPKMACSFJKC-ZIAGYGMSSA-N	-1	0	466.559	-0.437	40	0		JBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575426197	1067933972	/nfs/dbraw/zinc/93/39/72/1067933972.db2.gz	OHWHYVPLCMNLMD-NEPJUHHUSA-N	-1	0	486.977	-0.092	40	0		JBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575426198	1067933988	/nfs/dbraw/zinc/93/39/88/1067933988.db2.gz	OHWHYVPLCMNLMD-NWDGAFQWSA-N	-1	0	486.977	-0.092	40	0		JBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575426199	1067933938	/nfs/dbraw/zinc/93/39/38/1067933938.db2.gz	OHWHYVPLCMNLMD-RYUDHWBXSA-N	-1	0	486.977	-0.092	40	0		JBABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575426200	1067933955	/nfs/dbraw/zinc/93/39/55/1067933955.db2.gz	OHWHYVPLCMNLMD-VXGBXAGGSA-N	-1	0	486.977	-0.092	40	0		JBABRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(O)O)cc1	ZINC000584577528	1067712086	/nfs/dbraw/zinc/71/20/86/1067712086.db2.gz	LIXLEQHFKFFOEP-ZDUSSCGKSA-N	-1	0	456.463	-0.506	40	0		JBABRM
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2	ZINC000585285411	1067718867	/nfs/dbraw/zinc/71/88/67/1067718867.db2.gz	JOIMSPKVPOGGQY-BXTJHSDWSA-N	-1	0	465.507	-0.489	40	0		JBABRM
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1ncnc3N)CO2	ZINC000585286519	1067719256	/nfs/dbraw/zinc/71/92/56/1067719256.db2.gz	UAUKZMJTMTXDSE-PDSXEYIOSA-N	-1	0	489.533	-0.148	40	0		JBABRM
Nc1nc(SCCc2ccc(S(=O)(=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC001529028405	1068892566	/nfs/dbraw/zinc/89/25/66/1068892566.db2.gz	MSSJGFVZLYCDOA-MJFSBKNWSA-N	-1	0	483.528	-0.399	40	0		JBABRM