smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000001530561	194127594	/nfs/dbraw/zinc/12/75/94/194127594.db2.gz	JTWOMNBEOCYFNV-OQMKEHIESA-N	-1	0	461.500	0.094	40	0		JCABRM
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@@H](C)[C@H]12	ZINC000001536458	194127508	/nfs/dbraw/zinc/12/75/08/194127508.db2.gz	JUZNIMUFDBIJCM-PTZIPDAUSA-N	-1	0	475.523	0.941	40	0		JCABRM
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000002008250	194156263	/nfs/dbraw/zinc/15/62/63/194156263.db2.gz	JTWOMNBEOCYFNV-FOCJUVANSA-N	-1	0	461.500	0.094	40	0		JCABRM
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000002121453	554056333	/nfs/dbraw/zinc/05/63/33/554056333.db2.gz	JTWOMNBEOCYFNV-LMOYCYGVSA-N	-1	0	461.500	0.094	40	0		JCABRM
Cc1nn([C@@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1Cl	ZINC000002732912	554317127	/nfs/dbraw/zinc/31/71/27/554317127.db2.gz	FTBJSGFGEYXEHS-PEGZWESCSA-N	-1	0	498.978	0.460	40	0		JCABRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)[C@@H]2SC1	ZINC000003097991	194225653	/nfs/dbraw/zinc/22/56/53/194225653.db2.gz	PZPZLYAELPRKDH-XNJGSVPQSA-N	-1	0	459.484	0.221	40	0		JCABRM
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000003830260	194361915	/nfs/dbraw/zinc/36/19/15/194361915.db2.gz	JTWOMNBEOCYFNV-JXFSHQFZSA-N	-1	0	461.500	0.094	40	0		JCABRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc(O)cc1	ZINC000003830404	194361814	/nfs/dbraw/zinc/36/18/14/194361814.db2.gz	UOCJDOLVGGIYIQ-PBFPGSCMSA-N	-1	0	462.513	0.041	40	0	investigational	JCABRM
NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1	ZINC000003840098	194362771	/nfs/dbraw/zinc/36/27/71/194362771.db2.gz	WULDEPGXOJBYKR-JPAWQOSXSA-N	-1	0	487.553	0.161	40	0	biogenic,in-vitro	JCABRM
C[C@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000003851923	194364896	/nfs/dbraw/zinc/36/48/96/194364896.db2.gz	MAXISSRPUJZKHT-AMMNGGKFSA-N	-1	0	478.590	0.829	40	0		JCABRM
C[C@@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000003851924	194364855	/nfs/dbraw/zinc/36/48/55/194364855.db2.gz	MAXISSRPUJZKHT-BPGGQVGCSA-N	-1	0	478.590	0.829	40	0		JCABRM
C[C@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000003851926	194364966	/nfs/dbraw/zinc/36/49/66/194364966.db2.gz	MAXISSRPUJZKHT-MHFGQHQKSA-N	-1	0	478.590	0.829	40	0		JCABRM
C[C@@H](NC(=O)CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](CCC(=O)[O-])C(N)=O	ZINC000003851928	194364996	/nfs/dbraw/zinc/36/49/96/194364996.db2.gz	MAXISSRPUJZKHT-CACLPBFESA-N	-1	0	478.590	0.829	40	0		JCABRM
COc1cc2c(cc1OC)[C@@]13CCN4C(=O)C(=O)[C@@H](C[C@@H]41)[C@H]1[C@@H]3N2C(=O)C[C@H]1OCC(=O)[O-]	ZINC000004143686	523042635	/nfs/dbraw/zinc/04/26/35/523042635.db2.gz	XJFDJPYPGIYKFI-PCVCERLDSA-N	-1	0	456.451	0.350	40	0		JCABRM
COc1cc2c(cc1OC)[C@@]13CCN4C(=O)C(=O)[C@@H](C[C@@H]41)[C@H]1[C@H]3N2C(=O)C[C@H]1OCC(=O)[O-]	ZINC000004143687	523044038	/nfs/dbraw/zinc/04/40/38/523044038.db2.gz	XJFDJPYPGIYKFI-NAYZORTOSA-N	-1	0	456.451	0.350	40	0		JCABRM
COc1cc2c(cc1OC)[C@]13CCN4C(=O)C(=O)[C@@H](C[C@@H]41)[C@H]1[C@@H]3N2C(=O)C[C@H]1OCC(=O)[O-]	ZINC000004143688	523054061	/nfs/dbraw/zinc/05/40/61/523054061.db2.gz	XJFDJPYPGIYKFI-JBTDFDBYSA-N	-1	0	456.451	0.350	40	0		JCABRM
O=C([O-])CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1	ZINC000004147918	527572827	/nfs/dbraw/zinc/57/28/27/527572827.db2.gz	ARAIEBQCCSKGOS-ILRDRHFLSA-N	-1	0	455.431	0.339	40	0	biogenic,in-vitro	JCABRM
O=C([O-])COCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(NS(=O)(=O)c3cccs3)ccc12	ZINC000004150071	527613989	/nfs/dbraw/zinc/61/39/89/527613989.db2.gz	YSJKBUIOKGJQJR-QWHCGFSZSA-N	-1	0	467.525	0.758	40	0	biogenic,in-vitro	JCABRM
CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1csc(N)n1	ZINC000004215231	194385143	/nfs/dbraw/zinc/38/51/43/194385143.db2.gz	HJJRIJDTIPFROI-NVKITGPLSA-N	-1	0	453.502	0.353	40	0	in-man	JCABRM
NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1	ZINC000004221785	526993909	/nfs/dbraw/zinc/99/39/09/526993909.db2.gz	OOVQKXSYJMHEAZ-AXVVYFOYSA-N	-1	0	493.582	0.223	40	0	biogenic,in-vitro	JCABRM
CC(C)[C@@H](NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)[O-])C(N)=O	ZINC000004221911	519797985	/nfs/dbraw/zinc/79/79/85/519797985.db2.gz	ZLXSMBBTSILJQM-TXPKVOOTSA-N	-1	0	479.509	0.798	40	0	biogenic,in-vitro	JCABRM
CC(C)(CC(=O)[O-])CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2	ZINC000004259931	519196647	/nfs/dbraw/zinc/19/66/47/519196647.db2.gz	XEMJMIBHRCKPRU-MBZVMHRFSA-N	-1	0	475.458	0.909	40	0	biogenic,in-vitro	JCABRM
CC(C)(CC(=O)[O-])CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1	ZINC000004259946	519196114	/nfs/dbraw/zinc/19/61/14/519196114.db2.gz	MSMJRSLRGKSZIB-XAMWDVODSA-N	-1	0	498.500	0.761	40	0	biogenic,in-vitro	JCABRM
O=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCO2	ZINC000004270610	526395365	/nfs/dbraw/zinc/39/53/65/526395365.db2.gz	CGHHUUDHMYUXMY-ILRDRHFLSA-N	-1	0	465.422	0.904	40	0	biogenic,in-vitro	JCABRM
CC(C)C[C@H](NC(=O)/C=C/c1ccco1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000004544647	519383316	/nfs/dbraw/zinc/38/33/16/519383316.db2.gz	ZLFQNOJSYZSINX-LAGRNVKPSA-N	-1	0	476.530	0.520	40	0		JCABRM
CC(C)C[C@@H](NC(=O)/C=C/c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000004544654	519238498	/nfs/dbraw/zinc/23/84/98/519238498.db2.gz	ZLFQNOJSYZSINX-VIDSBYBWSA-N	-1	0	476.530	0.520	40	0	in-vitro	JCABRM
C[C@H](Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1)C(=O)[O-]	ZINC000004946636	554483530	/nfs/dbraw/zinc/48/35/30/554483530.db2.gz	HGZBHFUPRNPLEZ-OVGQOOCBSA-N	-1	0	461.500	0.615	40	0		JCABRM
C[C@@H](Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1)C(=O)[O-]	ZINC000004946637	194401643	/nfs/dbraw/zinc/40/16/43/194401643.db2.gz	HGZBHFUPRNPLEZ-OJLVENBBSA-N	-1	0	461.500	0.615	40	0		JCABRM
C[C@H](Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1)C(=O)[O-]	ZINC000004946638	554483452	/nfs/dbraw/zinc/48/34/52/554483452.db2.gz	HGZBHFUPRNPLEZ-HLHAVSFDSA-N	-1	0	461.500	0.615	40	0		JCABRM
C[C@@H](Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccccc2)n1)C(=O)[O-]	ZINC000004946640	554483598	/nfs/dbraw/zinc/48/35/98/554483598.db2.gz	HGZBHFUPRNPLEZ-ZXXATBGUSA-N	-1	0	461.500	0.615	40	0		JCABRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962303	554483746	/nfs/dbraw/zinc/48/37/46/554483746.db2.gz	HMNYAPVDRLKBJH-STQMWFEESA-N	-1	0	476.349	0.560	40	0	in-vivo	JCABRM
[NH3+][C@@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962306	554483834	/nfs/dbraw/zinc/48/38/34/554483834.db2.gz	HMNYAPVDRLKBJH-QWHCGFSZSA-N	-1	0	476.349	0.560	40	0		JCABRM
[NH3+][C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962308	194401969	/nfs/dbraw/zinc/40/19/69/194401969.db2.gz	HMNYAPVDRLKBJH-OLZOCXBDSA-N	-1	0	476.349	0.560	40	0		JCABRM
[NH3+][C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962311	554483810	/nfs/dbraw/zinc/48/38/10/554483810.db2.gz	HMNYAPVDRLKBJH-CHWSQXEVSA-N	-1	0	476.349	0.560	40	0		JCABRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962363	554483813	/nfs/dbraw/zinc/48/38/13/554483813.db2.gz	GWJGEAYYIHDOFO-STQMWFEESA-N	-1	0	459.908	0.134	40	0		JCABRM
[NH3+][C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962366	554483795	/nfs/dbraw/zinc/48/37/95/554483795.db2.gz	GWJGEAYYIHDOFO-QWHCGFSZSA-N	-1	0	459.908	0.134	40	0		JCABRM
[NH3+][C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962367	554483782	/nfs/dbraw/zinc/48/37/82/554483782.db2.gz	GWJGEAYYIHDOFO-OLZOCXBDSA-N	-1	0	459.908	0.134	40	0		JCABRM
[NH3+][C@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962368	554483851	/nfs/dbraw/zinc/48/38/51/554483851.db2.gz	GWJGEAYYIHDOFO-CHWSQXEVSA-N	-1	0	459.908	0.134	40	0		JCABRM
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004994330	554484756	/nfs/dbraw/zinc/48/47/56/554484756.db2.gz	SEEYXQVYXYGHNF-MBJXGIAVSA-N	-1	0	492.692	0.556	40	0		JCABRM
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004994331	554484776	/nfs/dbraw/zinc/48/47/76/554484776.db2.gz	SEEYXQVYXYGHNF-QSLWVIQJSA-N	-1	0	492.692	0.556	40	0		JCABRM
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004994332	554484794	/nfs/dbraw/zinc/48/47/94/554484794.db2.gz	SEEYXQVYXYGHNF-XVIXHAIJSA-N	-1	0	492.692	0.556	40	0		JCABRM
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004994334	554484762	/nfs/dbraw/zinc/48/47/62/554484762.db2.gz	SEEYXQVYXYGHNF-ODXJTPSBSA-N	-1	0	492.692	0.556	40	0		JCABRM
O=C([O-])CSCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1	ZINC000005413919	194405923	/nfs/dbraw/zinc/40/59/23/194405923.db2.gz	WZFNQRFISDLABJ-AFHBHXEDSA-N	-1	0	474.495	0.753	40	0	biogenic,in-vitro	JCABRM
CC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1OC(C)=O	ZINC000005554010	519753411	/nfs/dbraw/zinc/75/34/11/519753411.db2.gz	YDBQIRZWETXZEU-IQDSPRDJSA-N	-1	0	488.379	0.224	40	0		JCABRM
CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1OC(C)=O	ZINC000005554012	519753603	/nfs/dbraw/zinc/75/36/03/519753603.db2.gz	YDBQIRZWETXZEU-LRQBHLAOSA-N	-1	0	488.379	0.224	40	0		JCABRM
CC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000005554015	519753624	/nfs/dbraw/zinc/75/36/24/519753624.db2.gz	YDBQIRZWETXZEU-DZJQYVJYSA-N	-1	0	488.379	0.224	40	0		JCABRM
CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1OC(C)=O	ZINC000005554018	519753380	/nfs/dbraw/zinc/75/33/80/519753380.db2.gz	YDBQIRZWETXZEU-NGOBNIPXSA-N	-1	0	488.379	0.224	40	0		JCABRM
COc1ccc(C=NN2CN([C@@H](C)C(=O)[O-])P(N(CCO)CCO)N=C2N)cc1OC	ZINC000005618925	554492405	/nfs/dbraw/zinc/49/24/05/554492405.db2.gz	JTAMQRCOGMZAPN-ZMGDOUPYSA-N	-1	0	456.440	0.124	40	0		JCABRM
COc1ccc(C=NN2CN([C@@H](CC(N)=O)C(=O)[O-])P(Nc3ncccn3)N=C2N)cc1OC	ZINC000005663392	554492632	/nfs/dbraw/zinc/49/26/32/554492632.db2.gz	OUXRYEGHFLCGKY-JKFVLOHPSA-N	-1	0	489.433	0.595	40	0		JCABRM
CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005759247	554493836	/nfs/dbraw/zinc/49/38/36/554493836.db2.gz	UJMYXLBESOXARZ-HOTGVXAUSA-N	-1	0	496.586	0.282	40	0		JCABRM
CC(C)(C)c1ccc(C(=O)NCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005759249	554493833	/nfs/dbraw/zinc/49/38/33/554493833.db2.gz	UJMYXLBESOXARZ-JKSUJKDBSA-N	-1	0	496.586	0.282	40	0		JCABRM
CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005759252	554493841	/nfs/dbraw/zinc/49/38/41/554493841.db2.gz	UJMYXLBESOXARZ-CVEARBPZSA-N	-1	0	496.586	0.282	40	0		JCABRM
CC(C)(C)c1ccc(C(=O)NCSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc1	ZINC000005759253	194407201	/nfs/dbraw/zinc/40/72/01/194407201.db2.gz	UJMYXLBESOXARZ-HZPDHXFCSA-N	-1	0	496.586	0.282	40	0		JCABRM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCNC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005759255	554493810	/nfs/dbraw/zinc/49/38/10/554493810.db2.gz	QGBZZWWXZVTPSM-STQMWFEESA-N	-1	0	489.938	0.030	40	0		JCABRM
[NH3+][C@@H](CCC(=O)N[C@H](CSCNC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005759257	554493793	/nfs/dbraw/zinc/49/37/93/554493793.db2.gz	QGBZZWWXZVTPSM-QWHCGFSZSA-N	-1	0	489.938	0.030	40	0		JCABRM
[NH3+][C@H](CCC(=O)N[C@@H](CSCNC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005759258	554493835	/nfs/dbraw/zinc/49/38/35/554493835.db2.gz	QGBZZWWXZVTPSM-OLZOCXBDSA-N	-1	0	489.938	0.030	40	0		JCABRM
[NH3+][C@H](CCC(=O)N[C@H](CSCNC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000005759259	554493827	/nfs/dbraw/zinc/49/38/27/554493827.db2.gz	QGBZZWWXZVTPSM-CHWSQXEVSA-N	-1	0	489.938	0.030	40	0		JCABRM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-]	ZINC000006190654	554516838	/nfs/dbraw/zinc/51/68/38/554516838.db2.gz	KITUNTLZXUHISK-HNSQMXSUSA-N	-1	0	472.535	0.749	40	0		JCABRM
CC(C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-]	ZINC000006190662	554516830	/nfs/dbraw/zinc/51/68/30/554516830.db2.gz	KITUNTLZXUHISK-JMLHJOOUSA-N	-1	0	472.535	0.749	40	0		JCABRM
CC(C)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000006190719	194419398	/nfs/dbraw/zinc/41/93/98/194419398.db2.gz	KITUNTLZXUHISK-RDHVGXOVSA-N	-1	0	472.535	0.749	40	0		JCABRM
CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-]	ZINC000006190726	194419423	/nfs/dbraw/zinc/41/94/23/194419423.db2.gz	KITUNTLZXUHISK-FUQHCGKISA-N	-1	0	472.535	0.749	40	0		JCABRM
CCOc1nc(NC(=O)[N-]S(=O)(=O)c2c(OC)ncc(Cl)c2OC)nc(N(C)C)n1	ZINC000006489576	554546177	/nfs/dbraw/zinc/54/61/77/554546177.db2.gz	FHCUGJJBCDPVSL-UHFFFAOYSA-N	-1	0	461.888	0.912	40	0		JCABRM
C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	ZINC000008234405	574412867	/nfs/dbraw/zinc/41/28/67/574412867.db2.gz	UZKIAJMSMKLBQE-JRSYHJKYSA-N	-1	0	464.511	0.145	40	0	endogenous,world	JCABRM
O=C([O-])COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]12	ZINC000008296611	554564835	/nfs/dbraw/zinc/56/48/35/554564835.db2.gz	LFTFUMCTVUHRBK-KKSFZXQISA-N	-1	0	467.434	0.835	40	0	biogenic,in-vitro	JCABRM
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000008418895	554579406	/nfs/dbraw/zinc/57/94/06/554579406.db2.gz	CZGFLAQOJPXVRV-FLVROIOLSA-N	-1	0	464.511	0.497	40	0	in-man	JCABRM
Nc1nc(=O)c2c([nH]1)NC[C@H]1CC[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000008628705	527557714	/nfs/dbraw/zinc/55/77/14/527557714.db2.gz	WDPWHXLVSJUHPW-KGLIPLIRSA-O	-1	0	470.466	0.189	40	0		JCABRM
Nc1nc(=O)c2c([nH]1)NC[C@H]1CC[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000008628706	527558681	/nfs/dbraw/zinc/55/86/81/527558681.db2.gz	WDPWHXLVSJUHPW-ZIAGYGMSSA-O	-1	0	470.466	0.189	40	0		JCABRM
Nc1nc(=O)c2c([nH]1)NC[C@@H]1CC[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000008628707	527558162	/nfs/dbraw/zinc/55/81/62/527558162.db2.gz	WDPWHXLVSJUHPW-KBPBESRZSA-O	-1	0	470.466	0.189	40	0		JCABRM
Nc1nc(=O)c2c([nH]1)NC[C@@H]1CC[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)=CN21	ZINC000008628708	527558101	/nfs/dbraw/zinc/55/81/01/527558101.db2.gz	WDPWHXLVSJUHPW-UONOGXRCSA-O	-1	0	470.466	0.189	40	0		JCABRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3cc(Br)c(C)n3)[C@H]2SC1	ZINC000008715729	519755424	/nfs/dbraw/zinc/75/54/24/519755424.db2.gz	JAZFJYBKBDRDDW-FUEZOXIYSA-N	-1	0	487.332	0.817	40	0		JCABRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc(Br)c(C)n3)[C@H]2SC1	ZINC000008715730	569596434	/nfs/dbraw/zinc/59/64/34/569596434.db2.gz	JAZFJYBKBDRDDW-JVAXNHSRSA-N	-1	0	487.332	0.817	40	0		JCABRM
CC(=O)N[C@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000008834422	519701507	/nfs/dbraw/zinc/70/15/07/519701507.db2.gz	YWHNVIHLNZLULL-KKKDIUQISA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000008834423	554732242	/nfs/dbraw/zinc/73/22/42/554732242.db2.gz	YWHNVIHLNZLULL-UNJWAJPSSA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000008834424	554732225	/nfs/dbraw/zinc/73/22/25/554732225.db2.gz	YWHNVIHLNZLULL-MERXZDIISA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000008834425	554732232	/nfs/dbraw/zinc/73/22/32/554732232.db2.gz	YWHNVIHLNZLULL-RFBJODPTSA-N	-1	0	467.427	0.420	40	0		JCABRM
O=C([O-])/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)CC2)cc1	ZINC000009090654	554891469	/nfs/dbraw/zinc/89/14/69/554891469.db2.gz	CSFHSQMAKFKIJO-AJSUASKUSA-N	-1	0	485.562	0.898	40	0		JCABRM
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@H](O)[C@@H]3C[C@H]12	ZINC000009212299	554982960	/nfs/dbraw/zinc/98/29/60/554982960.db2.gz	GUXHBMASAHGULD-WZODHSEKSA-N	-1	0	464.858	0.108	40	0	investigational	JCABRM
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000009231954	555003760	/nfs/dbraw/zinc/00/37/60/555003760.db2.gz	RNIADBXQDMCFEN-HWLDRHTQSA-N	-1	0	476.869	0.059	40	0		JCABRM
Cc1nn([C@@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1Cl	ZINC000009431510	194776535	/nfs/dbraw/zinc/77/65/35/194776535.db2.gz	FTBJSGFGEYXEHS-IYYOCNSZSA-N	-1	0	498.978	0.460	40	0		JCABRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3cc(Br)cn3)[C@H]2SC1	ZINC000009431559	555200611	/nfs/dbraw/zinc/20/06/11/555200611.db2.gz	RCTXJSDDXBBPBK-KNNPRRDISA-N	-1	0	473.305	0.508	40	0		JCABRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc(Br)cn3)[C@H]2SC1	ZINC000009431562	555200601	/nfs/dbraw/zinc/20/06/01/555200601.db2.gz	RCTXJSDDXBBPBK-JHQDUNDWSA-N	-1	0	473.305	0.508	40	0		JCABRM
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000009494691	555278955	/nfs/dbraw/zinc/27/89/55/555278955.db2.gz	FAHIAWRPNJBFDP-XLIFZOOWSA-N	-1	0	468.411	0.847	40	0		JCABRM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000009494693	555278830	/nfs/dbraw/zinc/27/88/30/555278830.db2.gz	FAHIAWRPNJBFDP-FIRLOTFOSA-N	-1	0	468.411	0.847	40	0		JCABRM
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000009592262	555406727	/nfs/dbraw/zinc/40/67/27/555406727.db2.gz	FAHIAWRPNJBFDP-QFCZJPRCSA-N	-1	0	468.411	0.847	40	0		JCABRM
CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000009592266	555406685	/nfs/dbraw/zinc/40/66/85/555406685.db2.gz	FAHIAWRPNJBFDP-MFPFFRNPSA-N	-1	0	468.411	0.847	40	0		JCABRM
CC1=NN(CC(=O)[O-])c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1	ZINC000010371382	555699735	/nfs/dbraw/zinc/69/97/35/555699735.db2.gz	XYLXKZVMGIVILL-UHFFFAOYSA-N	-1	0	461.276	0.988	40	0		JCABRM
O=C([O-])/C=C/c1ccc(S(=O)(=O)N2CCN(CCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)CC2)cc1	ZINC000011852425	555835506	/nfs/dbraw/zinc/83/55/06/555835506.db2.gz	CSFHSQMAKFKIJO-HQLHUWFYSA-N	-1	0	485.562	0.898	40	0		JCABRM
CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1Oc1ccccc1C(=O)[O-]	ZINC000012080322	555903024	/nfs/dbraw/zinc/90/30/24/555903024.db2.gz	YWHNVIHLNZLULL-WXRGLTTHSA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1Oc1ccccc1C(=O)[O-]	ZINC000012080323	555903126	/nfs/dbraw/zinc/90/31/26/555903126.db2.gz	YWHNVIHLNZLULL-HMPZBHLVSA-N	-1	0	467.427	0.420	40	0		JCABRM
Cc1cc(=O)oc2cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])ccc12	ZINC000013522978	555486485	/nfs/dbraw/zinc/48/64/85/555486485.db2.gz	MAGINVQXSROGJA-IHRRRGAJSA-N	-1	0	488.497	0.419	40	0		JCABRM
CC(C)C[C@H](NC(=O)/C=C\c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013525670	555487223	/nfs/dbraw/zinc/48/72/23/555487223.db2.gz	ZLFQNOJSYZSINX-GLZCGUJJSA-N	-1	0	476.530	0.520	40	0		JCABRM
CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	ZINC000015018692	555859276	/nfs/dbraw/zinc/85/92/76/555859276.db2.gz	BJNKFMXQEYGDTG-XBNGYDHASA-N	-1	0	498.517	0.279	40	0		JCABRM
CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(OCC)cc1	ZINC000015018693	555859336	/nfs/dbraw/zinc/85/93/36/555859336.db2.gz	BJNKFMXQEYGDTG-MJSCBBHESA-N	-1	0	498.517	0.279	40	0		JCABRM
COC(=O)[C@H](NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1)C(C)C	ZINC000015675338	291436106	/nfs/dbraw/zinc/43/61/06/291436106.db2.gz	HBECDAFFRPTMPI-OHDICMOHSA-N	-1	0	454.520	0.262	40	0	biogenic,in-vitro	JCABRM
CSCC[C@H](NC=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000015721376	555955572	/nfs/dbraw/zinc/95/55/72/555955572.db2.gz	SOWHFLBOUFJUNX-ULQDDVLXSA-N	-1	0	455.602	0.904	40	0		JCABRM
COc1cc(/C=c2/[n-]c(=O)/c(=C\c3ccc(OC(C)=O)c(OC)c3)[nH]c2=O)ccc1OC(C)=O	ZINC000016321837	522010860	/nfs/dbraw/zinc/01/08/60/522010860.db2.gz	CRVKBJCDNVVLCT-BEQMOXJMSA-N	-1	0	466.446	0.589	40	0		JCABRM
COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@]12c1ccccc1N(CC(=O)[O-])C2=O	ZINC000016807486	522895990	/nfs/dbraw/zinc/89/59/90/522895990.db2.gz	LAHDDICBPDHCFK-HWRSSNJWSA-N	-1	0	495.488	0.789	40	0		JCABRM
COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@]12c1ccccc1N(CC(=O)[O-])C2=O	ZINC000016807488	522895629	/nfs/dbraw/zinc/89/56/29/522895629.db2.gz	LAHDDICBPDHCFK-DLUDVSRJSA-N	-1	0	495.488	0.789	40	0		JCABRM
COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@@]12c1ccccc1N(CC(=O)[O-])C2=O	ZINC000016807490	522895136	/nfs/dbraw/zinc/89/51/36/522895136.db2.gz	LAHDDICBPDHCFK-SXBQZSJRSA-N	-1	0	495.488	0.789	40	0		JCABRM
COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@@]12c1ccccc1N(CC(=O)[O-])C2=O	ZINC000016807492	522894962	/nfs/dbraw/zinc/89/49/62/522894962.db2.gz	LAHDDICBPDHCFK-PWECECGKSA-N	-1	0	495.488	0.789	40	0		JCABRM
COc1c2c(cc3c1C[C@]1(C(=O)NC(=O)N(C)C1=O)[C@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000017045122	556210756	/nfs/dbraw/zinc/21/07/56/556210756.db2.gz	ADKBAWJVGWFRBU-WOOQEGAKSA-N	-1	0	472.410	0.202	40	0		JCABRM
COC(=O)CCC(=O)CC(=O)C1=NS(=O)(=O)c2nc(S(N)(=O)=O)c(Cl)cc2[N-]1	ZINC000017211557	556241753	/nfs/dbraw/zinc/24/17/53/556241753.db2.gz	IYHMUXCZLSTVOE-UHFFFAOYSA-N	-1	0	452.854	0.207	40	0		JCABRM
CN(C)N[C@H]1O[C@@H]([C@@H](O)S(=O)(=O)[O-])[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O	ZINC000019170585	556332767	/nfs/dbraw/zinc/33/27/67/556332767.db2.gz	VCEYKAQWNFGJOI-HQZKGGBDSA-N	-1	0	482.555	0.515	40	0		JCABRM
CN(C)N[C@@H]1O[C@@H]([C@@H](O)S(=O)(=O)[O-])[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O	ZINC000019170588	556332746	/nfs/dbraw/zinc/33/27/46/556332746.db2.gz	VCEYKAQWNFGJOI-FTMCFMMZSA-N	-1	0	482.555	0.515	40	0		JCABRM
CN(C)N[C@H]1O[C@@H]([C@@H](O)S(=O)(=O)[O-])[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O	ZINC000019170591	556332744	/nfs/dbraw/zinc/33/27/44/556332744.db2.gz	VCEYKAQWNFGJOI-BPIQYHPVSA-N	-1	0	482.555	0.515	40	0		JCABRM
CN(C)N[C@@H]1O[C@@H]([C@@H](O)S(=O)(=O)[O-])[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O	ZINC000019170594	556332738	/nfs/dbraw/zinc/33/27/38/556332738.db2.gz	VCEYKAQWNFGJOI-PZENNZQWSA-N	-1	0	482.555	0.515	40	0		JCABRM
COc1ccc(S(=O)(=O)[N-]c2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1	ZINC000019593676	556355700	/nfs/dbraw/zinc/35/57/00/556355700.db2.gz	NQEDQGFFHGDEQD-UHFFFAOYSA-N	-1	0	455.923	0.444	40	0		JCABRM
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C1	ZINC000020454212	521961548	/nfs/dbraw/zinc/96/15/48/521961548.db2.gz	HWZHVEWSCXMSRV-CQSZACIVSA-N	-1	0	468.561	0.734	40	0		JCABRM
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C1	ZINC000020454214	521960203	/nfs/dbraw/zinc/96/02/03/521960203.db2.gz	HWZHVEWSCXMSRV-AWEZNQCLSA-N	-1	0	468.561	0.734	40	0		JCABRM
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1	ZINC000020492482	521958159	/nfs/dbraw/zinc/95/81/59/521958159.db2.gz	HVDXJAQVGYKJKI-UHFFFAOYSA-N	-1	0	468.561	0.734	40	0		JCABRM
COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-]	ZINC000026477688	563028225	/nfs/dbraw/zinc/02/82/25/563028225.db2.gz	RYGFOBBTCUXHBB-AWEZNQCLSA-N	-1	0	468.474	0.357	40	0		JCABRM
CNc1ccccc1C(=O)O[C@@H]1[C@@H]2O[P@](=O)([O-])OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000028966567	556345007	/nfs/dbraw/zinc/34/50/07/556345007.db2.gz	WKGUYUNJVBVOOQ-XNIJJKJLSA-N	-1	0	478.358	0.382	40	0	in-vitro	JCABRM
CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@@H](C(C)C)NC1=O)C(C)C)C(=O)[O-]	ZINC000030729546	556370526	/nfs/dbraw/zinc/37/05/26/556370526.db2.gz	RUWSLQOIGKYPEZ-WNCXAGKWSA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM
COc1c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O	ZINC000031156787	291437314	/nfs/dbraw/zinc/43/73/14/291437314.db2.gz	QXIPXNZUEQYPLZ-QSUZLTIMSA-N	-1	0	460.391	0.445	40	0	biogenic,in-vitro	JCABRM
Cc1cc(CC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)n(C)c1C(=O)c1ccc(Cl)cc1	ZINC000031291573	556395523	/nfs/dbraw/zinc/39/55/23/556395523.db2.gz	FNGKIZYZSHHXJZ-ZFORQUDYSA-N	-1	0	467.858	0.196	40	0	in-vitro	JCABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000032594482	556448924	/nfs/dbraw/zinc/44/89/24/556448924.db2.gz	NLQCFUUQXJHDPI-RFBJODPTSA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000032594483	556448900	/nfs/dbraw/zinc/44/89/00/556448900.db2.gz	NLQCFUUQXJHDPI-MERXZDIISA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000032594484	556448736	/nfs/dbraw/zinc/44/87/36/556448736.db2.gz	NLQCFUUQXJHDPI-WXRGLTTHSA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000032594485	556448919	/nfs/dbraw/zinc/44/89/19/556448919.db2.gz	NLQCFUUQXJHDPI-HMPZBHLVSA-N	-1	0	467.427	0.420	40	0		JCABRM
Nc1c2cc(S(=O)(=O)[O-])cc3c2c(cc1S(=O)(=O)[O-])C(=O)N(CCCCC[NH3+])C3=O	ZINC000033369585	527174704	/nfs/dbraw/zinc/17/47/04/527174704.db2.gz	WUIXCNZMZHOPPB-UHFFFAOYSA-N	-1	0	457.486	0.640	40	0		JCABRM
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)CF	ZINC000033922590	569637741	/nfs/dbraw/zinc/63/77/41/569637741.db2.gz	SUUHZYLYARUNIA-JOQOYGCGSA-N	-1	0	453.467	0.940	40	0		JCABRM
CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1csc(N)n1	ZINC000033984718	569639427	/nfs/dbraw/zinc/63/94/27/569639427.db2.gz	HJJRIJDTIPFROI-NLFPIMAYSA-N	-1	0	453.502	0.353	40	0		JCABRM
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2	ZINC000034108591	518127634	/nfs/dbraw/zinc/12/76/34/518127634.db2.gz	QBMSTEZXAMABFF-UEARNRKISA-N	-1	0	496.465	0.084	40	0	world	JCABRM
CC(=O)N[C@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000035052895	519701360	/nfs/dbraw/zinc/70/13/60/519701360.db2.gz	NLQCFUUQXJHDPI-KKKDIUQISA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000035052897	569674040	/nfs/dbraw/zinc/67/40/40/569674040.db2.gz	NLQCFUUQXJHDPI-UNJWAJPSSA-N	-1	0	467.427	0.420	40	0		JCABRM
CC(C)C[C@H](NC(=O)/C=C/c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)[O-]	ZINC000036532667	569776354	/nfs/dbraw/zinc/77/63/54/569776354.db2.gz	ZLFQNOJSYZSINX-LAKBCIQWSA-N	-1	0	476.530	0.520	40	0	in-vitro	JCABRM
CC(C)[C@@H](NC(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@@H](C(C)C)NC1=O	ZINC000038139040	560086375	/nfs/dbraw/zinc/08/63/75/560086375.db2.gz	RUWSLQOIGKYPEZ-JRYUVYKXSA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM
CC/C=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1csc(N)n1	ZINC000038339224	569801345	/nfs/dbraw/zinc/80/13/45/569801345.db2.gz	HJJRIJDTIPFROI-WHQOPQJASA-N	-1	0	453.502	0.353	40	0		JCABRM
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Br)[n-]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000039322702	569809348	/nfs/dbraw/zinc/80/93/48/569809348.db2.gz	AFYPUYTWISKOLG-SDBHATRESA-N	-1	0	473.236	0.206	40	0	in-vitro	JCABRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000040165249	574414597	/nfs/dbraw/zinc/41/45/97/574414597.db2.gz	BRPLOVMHAFXVOQ-HUMIJZDLSA-N	-1	0	482.570	0.846	40	0	endogenous,world	JCABRM
COC(=O)[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040874044	563151867	/nfs/dbraw/zinc/15/18/67/563151867.db2.gz	XXKIWCKZQFBXIR-SXFAUFNYSA-N	-1	0	460.391	0.231	40	0	biogenic,in-vivo	JCABRM
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12	ZINC000043769660	525848603	/nfs/dbraw/zinc/84/86/03/525848603.db2.gz	JUZNIMUFDBIJCM-JCNPHQIESA-N	-1	0	475.523	0.941	40	0		JCABRM
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@@H]12	ZINC000043769661	525848790	/nfs/dbraw/zinc/84/87/90/525848790.db2.gz	JUZNIMUFDBIJCM-WRJRQJQLSA-N	-1	0	475.523	0.941	40	0		JCABRM
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[NH2+][C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@@H](C)[C@@H]12	ZINC000043769662	525847884	/nfs/dbraw/zinc/84/78/84/525847884.db2.gz	JUZNIMUFDBIJCM-UXFLWUPLSA-N	-1	0	475.523	0.941	40	0		JCABRM
O=C([O-])CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000044122462	527593036	/nfs/dbraw/zinc/59/30/36/527593036.db2.gz	GYOXFFWLRKVJJX-FUHIMQAGSA-N	-1	0	491.607	0.370	40	0		JCABRM
O=C([O-])c1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N1CCOCC1	ZINC000049469434	569848107	/nfs/dbraw/zinc/84/81/07/569848107.db2.gz	XQGCESOBBMRPAG-UHFFFAOYSA-N	-1	0	462.528	0.818	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000062725147	569614566	/nfs/dbraw/zinc/61/45/66/569614566.db2.gz	VGIDATFBPQRTDJ-MOFJNDHNSA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000062725149	569614551	/nfs/dbraw/zinc/61/45/51/569614551.db2.gz	VGIDATFBPQRTDJ-OTVISBKVSA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000062725151	569614558	/nfs/dbraw/zinc/61/45/58/569614558.db2.gz	VGIDATFBPQRTDJ-RHFRXIPYSA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000062725153	569614513	/nfs/dbraw/zinc/61/45/13/569614513.db2.gz	VGIDATFBPQRTDJ-WXOXAHCZSA-N	-1	0	497.453	0.428	40	0		JCABRM
CC(C)C[C@@H](NC(=O)/C=C/c1ccco1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)[O-]	ZINC000071789672	569698430	/nfs/dbraw/zinc/69/84/30/569698430.db2.gz	ZLFQNOJSYZSINX-QEISBLHKSA-N	-1	0	476.530	0.520	40	0	in-vitro	JCABRM
CS(=O)(=O)NC[C@H]1OC[C@@H]([NH+](Cc2ccc(C(=O)[O-])cc2)Cc2ccc(C(=O)[O-])cc2)[C@@H]1O	ZINC000077263601	560046545	/nfs/dbraw/zinc/04/65/45/560046545.db2.gz	AAZCLCFQACTXPY-AQNXPRMDSA-N	-1	0	478.523	0.763	40	0	biogenic,in-vitro	JCABRM
CCc1cccc2c3c([nH]c21)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OCC3	ZINC000077292462	569705642	/nfs/dbraw/zinc/70/56/42/569705642.db2.gz	XJZNMEMKZBFUIZ-QFRUWPGTSA-N	-1	0	463.483	0.734	40	0	world	JCABRM
CCc1cccc2c3c([nH]c21)[C@@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OCC3	ZINC000077292463	569705551	/nfs/dbraw/zinc/70/55/51/569705551.db2.gz	XJZNMEMKZBFUIZ-HODOVWHKSA-N	-1	0	463.483	0.734	40	0	world	JCABRM
C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2O	ZINC000085733546	569715503	/nfs/dbraw/zinc/71/55/03/569715503.db2.gz	FQYGGFDZJFIDPU-DVWBLAGKSA-N	-1	0	464.511	0.497	40	0		JCABRM
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2O	ZINC000085733555	569715485	/nfs/dbraw/zinc/71/54/85/569715485.db2.gz	FQYGGFDZJFIDPU-XGNFGCHASA-N	-1	0	464.511	0.497	40	0		JCABRM
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2O	ZINC000085733559	525915409	/nfs/dbraw/zinc/91/54/09/525915409.db2.gz	FQYGGFDZJFIDPU-LYTIXHCGSA-N	-1	0	464.511	0.497	40	0		JCABRM
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)[C@@H]2O	ZINC000085733564	569715506	/nfs/dbraw/zinc/71/55/06/569715506.db2.gz	FQYGGFDZJFIDPU-HMQPCKBMSA-N	-1	0	464.511	0.497	40	0		JCABRM
O=C([O-])CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000090624779	569721159	/nfs/dbraw/zinc/72/11/59/569721159.db2.gz	GYOXFFWLRKVJJX-ABSDTBQOSA-N	-1	0	491.607	0.370	40	0		JCABRM
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-]	ZINC000095595101	569727858	/nfs/dbraw/zinc/72/78/58/569727858.db2.gz	BSPZFJDYQHDZNR-BOSXTWCSSA-N	-1	0	485.559	0.545	40	0	in-vitro	JCABRM
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)[O-]	ZINC000095595102	569727870	/nfs/dbraw/zinc/72/78/70/569727870.db2.gz	BSPZFJDYQHDZNR-YLAKUSLOSA-N	-1	0	485.559	0.545	40	0		JCABRM
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-]	ZINC000095595103	569727877	/nfs/dbraw/zinc/72/78/77/569727877.db2.gz	BSPZFJDYQHDZNR-OGNFBWPZSA-N	-1	0	485.559	0.545	40	0		JCABRM
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)S(=O)(=O)[O-]	ZINC000095595104	569727802	/nfs/dbraw/zinc/72/78/02/569727802.db2.gz	BSPZFJDYQHDZNR-NHAYFPRASA-N	-1	0	485.559	0.545	40	0		JCABRM
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095620840	569728248	/nfs/dbraw/zinc/72/82/48/569728248.db2.gz	PJAUEKWZQWLQSU-ZQUMRXHJSA-N	-1	0	478.406	0.084	40	0	endogenous,in-man	JCABRM
COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095620841	569728211	/nfs/dbraw/zinc/72/82/11/569728211.db2.gz	PJAUEKWZQWLQSU-KCJGJNNJSA-N	-1	0	478.406	0.084	40	0	endogenous,in-man	JCABRM
O=C([O-])CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000096034820	569732125	/nfs/dbraw/zinc/73/21/25/569732125.db2.gz	GYOXFFWLRKVJJX-UWVAXJGDSA-N	-1	0	491.607	0.370	40	0		JCABRM
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	ZINC000100054341	569752007	/nfs/dbraw/zinc/75/20/07/569752007.db2.gz	FQYGGFDZJFIDPU-VQQIOUCXSA-N	-1	0	464.511	0.497	40	0		JCABRM
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O	ZINC000100054347	569752004	/nfs/dbraw/zinc/75/20/04/569752004.db2.gz	FQYGGFDZJFIDPU-FFLBMIEMSA-N	-1	0	464.511	0.497	40	0		JCABRM
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1	ZINC000100771718	569769431	/nfs/dbraw/zinc/76/94/31/569769431.db2.gz	HIKJQYULTOCLOZ-IVSAIRAKSA-N	-1	0	470.567	0.903	40	0		JCABRM
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1	ZINC000100773437	569769605	/nfs/dbraw/zinc/76/96/05/569769605.db2.gz	HIKJQYULTOCLOZ-QSJFSLAZSA-N	-1	0	470.567	0.903	40	0		JCABRM
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1	ZINC000100777830	569769757	/nfs/dbraw/zinc/76/97/57/569769757.db2.gz	TYNZHTWVPXSMLI-QXSJWSMHSA-N	-1	0	468.551	0.753	40	0		JCABRM
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1	ZINC000101375570	569795197	/nfs/dbraw/zinc/79/51/97/569795197.db2.gz	HIKJQYULTOCLOZ-JYYAWHABSA-N	-1	0	470.567	0.903	40	0		JCABRM
O=C([O-])CCOCCOCCOCCOCCNC(=O)c1cccc(N2C(=O)C=CC2=O)c1	ZINC000104530355	569845859	/nfs/dbraw/zinc/84/58/59/569845859.db2.gz	OXPJWOCGFXBIRY-UHFFFAOYSA-N	-1	0	464.471	0.387	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000108354396	569859434	/nfs/dbraw/zinc/85/94/34/569859434.db2.gz	VGIDATFBPQRTDJ-VRRLNDPFSA-N	-1	0	497.453	0.428	40	0		JCABRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000118920668	569863536	/nfs/dbraw/zinc/86/35/36/569863536.db2.gz	BRPLOVMHAFXVOQ-FCDCEIOTSA-N	-1	0	482.570	0.846	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000216303006	569878249	/nfs/dbraw/zinc/87/82/49/569878249.db2.gz	VGIDATFBPQRTDJ-SXFAUFNYSA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000216303062	569878262	/nfs/dbraw/zinc/87/82/62/569878262.db2.gz	VGIDATFBPQRTDJ-BFUACXKISA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000216303107	569878269	/nfs/dbraw/zinc/87/82/69/569878269.db2.gz	VGIDATFBPQRTDJ-JRHPMUGDSA-N	-1	0	497.453	0.428	40	0		JCABRM
CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-]	ZINC000217641622	569880780	/nfs/dbraw/zinc/88/07/80/569880780.db2.gz	LRJPMJWJATWOEW-DAYGRLMNSA-N	-1	0	490.582	0.935	40	0		JCABRM
CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-]	ZINC000217645869	569880794	/nfs/dbraw/zinc/88/07/94/569880794.db2.gz	LRJPMJWJATWOEW-RVKKMQEKSA-N	-1	0	490.582	0.935	40	0		JCABRM
CC(C)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-]	ZINC000217647896	569880844	/nfs/dbraw/zinc/88/08/44/569880844.db2.gz	MBWQHVNKKHCBIC-ZRGWGRIASA-N	-1	0	458.515	0.838	40	0		JCABRM
O=C([O-])C1CCN(C(=O)[C@@H]2CC[C@@H](CNC(=O)Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1	ZINC000217650997	569880903	/nfs/dbraw/zinc/88/09/03/569880903.db2.gz	QNCNJDILVHRESB-IYBDPMFKSA-N	-1	0	470.526	0.936	40	0		JCABRM
CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-]	ZINC000217652690	569880873	/nfs/dbraw/zinc/88/08/73/569880873.db2.gz	MBWQHVNKKHCBIC-KHYOSLBOSA-N	-1	0	458.515	0.838	40	0		JCABRM
O=Cc1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)[O-])cc1	ZINC000219025039	569883615	/nfs/dbraw/zinc/88/36/15/569883615.db2.gz	RNJVHKOJSNIKOU-UHFFFAOYSA-N	-1	0	485.530	0.803	40	0		JCABRM
O=C([O-])c1[nH]c(=O)n(-c2ccc(I)cc2)c(=O)c1CN1CCOCC1	ZINC000222666473	569888039	/nfs/dbraw/zinc/88/80/39/569888039.db2.gz	BFWXOECUIDGUIT-UHFFFAOYSA-N	-1	0	457.224	0.661	40	0		JCABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	ZINC000223032002	569897352	/nfs/dbraw/zinc/89/73/52/569897352.db2.gz	NPJLEAYWPSNKGG-UHFFFAOYSA-N	-1	0	491.573	0.717	40	0		JCABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	ZINC000223106159	569899610	/nfs/dbraw/zinc/89/96/10/569899610.db2.gz	HOKPHRUMDVKBKO-UHFFFAOYSA-N	-1	0	461.547	0.708	40	0		JCABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]CCOc2ccc(S(=O)(=O)N3CCCC3)cc2)s1	ZINC000224347317	569941431	/nfs/dbraw/zinc/94/14/31/569941431.db2.gz	VDWYIQDKJWKQQZ-UHFFFAOYSA-N	-1	0	475.574	0.638	40	0		JCABRM
CS(=O)(=O)[N-]c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000224452416	569944943	/nfs/dbraw/zinc/94/49/43/569944943.db2.gz	BJWBWUZJBFCXCS-UHFFFAOYSA-N	-1	0	483.568	0.888	40	0		JCABRM
COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1nnc(NC(C)=O)s1	ZINC000224645392	569952095	/nfs/dbraw/zinc/95/20/95/569952095.db2.gz	CPPADTUHYRHIEP-UHFFFAOYSA-N	-1	0	477.546	0.327	40	0		JCABRM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	ZINC000224866521	569960867	/nfs/dbraw/zinc/96/08/67/569960867.db2.gz	UGDVHMJZHWLXRT-UHFFFAOYSA-N	-1	0	475.574	0.954	40	0		JCABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)s1	ZINC000224948357	569964502	/nfs/dbraw/zinc/96/45/02/569964502.db2.gz	XWVGDTCCVHHFMY-UHFFFAOYSA-N	-1	0	488.617	0.932	40	0		JCABRM
COc1ccc([N-]S(=O)(=O)c2nnc(NC(C)=O)s2)cc1S(=O)(=O)N1CCOCC1	ZINC000225091350	569974372	/nfs/dbraw/zinc/97/43/72/569974372.db2.gz	XFZGFQKMYAKLMQ-UHFFFAOYSA-N	-1	0	477.546	0.327	40	0		JCABRM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1	ZINC000225772935	570020852	/nfs/dbraw/zinc/02/08/52/570020852.db2.gz	LZBUJVCVXHGSFE-UHFFFAOYSA-N	-1	0	491.573	0.717	40	0		JCABRM
CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)s1	ZINC000225833108	570023961	/nfs/dbraw/zinc/02/39/61/570023961.db2.gz	AWWXCEUXLNOCPU-UHFFFAOYSA-N	-1	0	474.590	0.542	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000242688122	570054043	/nfs/dbraw/zinc/05/40/43/570054043.db2.gz	VGIDATFBPQRTDJ-JXDTVZCFSA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000242688125	570054046	/nfs/dbraw/zinc/05/40/46/570054046.db2.gz	VGIDATFBPQRTDJ-OUUKCGNVSA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	ZINC000242688144	570054054	/nfs/dbraw/zinc/05/40/54/570054054.db2.gz	VGIDATFBPQRTDJ-QXQWVWGKSA-N	-1	0	497.453	0.428	40	0		JCABRM
COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC(C)=O	ZINC000253500986	560038718	/nfs/dbraw/zinc/03/87/18/560038718.db2.gz	ULPUBSPPYRXUOZ-HNONPPJISA-N	-1	0	450.400	0.019	40	0	biogenic,in-vitro	JCABRM
CN(C(=O)CC1(CC(=O)[O-])CCCC1)[C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1	ZINC000257202619	570108610	/nfs/dbraw/zinc/10/86/10/570108610.db2.gz	AMQOATJHPFURAW-SMASLZHESA-N	-1	0	460.535	0.937	40	0		JCABRM
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2cccc(OCC(=O)[O-])c2)[C@@H](O)[C@@H]1O	ZINC000257211706	570111583	/nfs/dbraw/zinc/11/15/83/570111583.db2.gz	BZZXDDVUQKCABL-DTTOXWODSA-N	-1	0	456.459	0.187	40	0		JCABRM
C[C@@]1(O)C[C@H](O)CN(C(=O)CC2(CC(=O)[O-])CCCC2)C[C@H]1n1cnc2c1nc(N)nc2N	ZINC000257213609	570112225	/nfs/dbraw/zinc/11/22/25/570112225.db2.gz	CIIDMWBREMDKFA-MRRFBWAASA-N	-1	0	461.523	0.301	40	0		JCABRM
C[C@]1(O)C[C@@H](O)CN(C(=O)CC2(CC(=O)[O-])CCCC2)C[C@@H]1n1cnc2c1nc(N)nc2N	ZINC000257213610	570112148	/nfs/dbraw/zinc/11/21/48/570112148.db2.gz	CIIDMWBREMDKFA-UVARLRKDSA-N	-1	0	461.523	0.301	40	0		JCABRM
C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000257214942	570112601	/nfs/dbraw/zinc/11/26/01/570112601.db2.gz	COAQNGLZIDMBRS-JTSKRJEESA-N	-1	0	491.472	0.939	40	0		JCABRM
O=C([O-])CCCC(=O)N[C@@H]1C[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O	ZINC000257221718	570114579	/nfs/dbraw/zinc/11/45/79/570114579.db2.gz	DQGIQVLDJXWYLL-ITKAJJHTSA-N	-1	0	454.487	0.845	40	0		JCABRM
C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257242389	570120883	/nfs/dbraw/zinc/12/08/83/570120883.db2.gz	ICGJDGYZBLPENJ-JTSKRJEESA-N	-1	0	473.482	0.800	40	0		JCABRM
Cc1cn(C[C@]2(O)CC[C@H](N(C)C(=O)CC3(CC(=O)[O-])CCCC3)C[C@H]2O)c(=O)[nH]c1=O	ZINC000257257401	570125426	/nfs/dbraw/zinc/12/54/26/570125426.db2.gz	KPLFROCBVIRPBX-WJONJSRFSA-N	-1	0	451.520	0.785	40	0		JCABRM
C[C@]1(O)C[C@@H](O)CN(C(=O)c2cccc(OCC(=O)[O-])c2)C[C@@H]1n1cnc2c1ncnc2N	ZINC000257260211	570126419	/nfs/dbraw/zinc/12/64/19/570126419.db2.gz	LBUQTBCRSXIGBS-CGSMKXTHSA-N	-1	0	456.459	0.071	40	0		JCABRM
C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCC(=O)[O-])c2)C[C@H]1n1cnc2c1ncnc2N	ZINC000257260212	570126346	/nfs/dbraw/zinc/12/63/46/570126346.db2.gz	LBUQTBCRSXIGBS-QDUSTFBWSA-N	-1	0	456.459	0.071	40	0		JCABRM
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2ccc(OCC(=O)[O-])cc2)[C@@H](O)[C@@H]1O	ZINC000257263500	570127442	/nfs/dbraw/zinc/12/74/42/570127442.db2.gz	LQELFWQEPCJEDP-DTTOXWODSA-N	-1	0	456.459	0.187	40	0		JCABRM
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2OCC(=O)N[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000257267354	570128702	/nfs/dbraw/zinc/12/87/02/570128702.db2.gz	MGXUUUDJUGKUGZ-IAGOWNOFSA-N	-1	0	472.928	0.805	40	0		JCABRM
Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)C[C@H]1CN(Cc1ccccc1)C(=O)CCCC(=O)[O-]	ZINC000257267530	570128887	/nfs/dbraw/zinc/12/88/87/570128887.db2.gz	MHRNGCJTUFGEHK-LRGYGIHKSA-N	-1	0	468.514	0.975	40	0		JCABRM
CN(C(=O)CC1(CC(=O)[O-])CCCC1)[C@H]1CC[C@@](O)(Cn2cnc3c2nc(N)nc3N)[C@H](O)C1	ZINC000257277441	570131844	/nfs/dbraw/zinc/13/18/44/570131844.db2.gz	NXYQLDIEDDBOSW-DJEJFTSGSA-N	-1	0	475.550	0.519	40	0		JCABRM
C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257285297	570134180	/nfs/dbraw/zinc/13/41/80/570134180.db2.gz	PGMSGFYGTGBUAR-JTSKRJEESA-N	-1	0	473.482	0.800	40	0		JCABRM
Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](CN(Cc2ccccc2)C(=O)CCCC(=O)[O-])C[C@@H]1O	ZINC000257287002	570134798	/nfs/dbraw/zinc/13/47/98/570134798.db2.gz	PNZUIJDDDNHIHG-LVNJIZSUSA-N	-1	0	468.514	0.975	40	0		JCABRM
C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(OCC(=O)[O-])cc2)C[C@@H]1n1cnc2c1ncnc2N	ZINC000257294541	570136782	/nfs/dbraw/zinc/13/67/82/570136782.db2.gz	QUQJYJUZTXHACL-CGSMKXTHSA-N	-1	0	456.459	0.071	40	0		JCABRM
C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc(OCC(=O)[O-])cc2)C[C@H]1n1cnc2c1ncnc2N	ZINC000257294542	570136783	/nfs/dbraw/zinc/13/67/83/570136783.db2.gz	QUQJYJUZTXHACL-QDUSTFBWSA-N	-1	0	456.459	0.071	40	0		JCABRM
C[C@]1(O)CC2(CCN(C(=O)CCC(=O)[O-])CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O	ZINC000257298902	570138106	/nfs/dbraw/zinc/13/81/06/570138106.db2.gz	RNTXEKFDRFZATF-SJCJKPOMSA-N	-1	0	474.308	0.650	40	0		JCABRM
Nc1ncnc2c1ncn2[C@@H]1[C@@H](O)[C@@H](O)C[C@H]1CN(Cc1ccccc1)C(=O)CCC(=O)[O-]	ZINC000257302757	570139258	/nfs/dbraw/zinc/13/92/58/570139258.db2.gz	SEFVMIVZSUZJOK-SLUIBLPYSA-N	-1	0	454.487	0.585	40	0		JCABRM
C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000257303462	570139480	/nfs/dbraw/zinc/13/94/80/570139480.db2.gz	SHIUCACYOYQGTE-JTSKRJEESA-N	-1	0	491.472	0.939	40	0		JCABRM
C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)OC[C@@H]1n1ccc(N)nc1=O	ZINC000257313429	570142527	/nfs/dbraw/zinc/14/25/27/570142527.db2.gz	USIIEQKOTHAQQO-JTSKRJEESA-N	-1	0	472.498	0.676	40	0		JCABRM
CN(C)S(=O)(=O)c1ccc(F)c(C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1	ZINC000257314945	570142960	/nfs/dbraw/zinc/14/29/60/570142960.db2.gz	UZGBYMOBYQXAPM-UHFFFAOYSA-N	-1	0	464.518	0.598	40	0		JCABRM
C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257315753	570143235	/nfs/dbraw/zinc/14/32/35/570143235.db2.gz	VCQPBQIFPOJZLH-JTSKRJEESA-N	-1	0	473.482	0.800	40	0		JCABRM
C[C@]1(O)COC2(CCN(C(=O)COCC(=O)[O-])CC2)C[C@@H]1n1c(=O)[nH]c(=O)c2ccccc21	ZINC000257317269	570143700	/nfs/dbraw/zinc/14/37/00/570143700.db2.gz	VJBYOGMNMLBUBG-KKSFZXQISA-N	-1	0	461.471	0.277	40	0		JCABRM
CN(C(=O)c1cccc(OCC(=O)[O-])c1)[C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1	ZINC000257328519	570147092	/nfs/dbraw/zinc/14/70/92/570147092.db2.gz	XGAFUMWNOYUQJP-GZWGPKMKSA-N	-1	0	470.486	0.289	40	0		JCABRM
C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257334639	570148895	/nfs/dbraw/zinc/14/88/95/570148895.db2.gz	YGTILHNEVTVQOK-JTSKRJEESA-N	-1	0	473.482	0.800	40	0		JCABRM
CC(C)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@@H](C(C)C)NC1=O)C(C)C)C(=O)[O-]	ZINC000257536076	560041737	/nfs/dbraw/zinc/04/17/37/560041737.db2.gz	RUWSLQOIGKYPEZ-GJWMOQJASA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM
CC(C)[C@@H](NC(=O)N[C@@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@@H](C(C)C)NC1=O)C(C)C)C(=O)[O-]	ZINC000257536077	560041743	/nfs/dbraw/zinc/04/17/43/560041743.db2.gz	RUWSLQOIGKYPEZ-LVQJWIHUSA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]3[C@H]2OC(=O)c2ccccc2N)c(=O)[nH]1	ZINC000299888844	570177950	/nfs/dbraw/zinc/17/79/50/570177950.db2.gz	ZPXAWFBOSVWJSJ-SDBHATRESA-N	-1	0	464.331	0.335	40	0		JCABRM
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000408549579	570194600	/nfs/dbraw/zinc/19/46/00/570194600.db2.gz	VDGPOFOQQGJYCW-ONNFQVAWSA-N	-1	0	490.206	0.829	40	0		JCABRM
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C1=O	ZINC000408549793	570194723	/nfs/dbraw/zinc/19/47/23/570194723.db2.gz	ZCKGJASXKPPWKL-BJMVGYQFSA-N	-1	0	460.180	0.820	40	0		JCABRM
COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1I	ZINC000408590172	570208925	/nfs/dbraw/zinc/20/89/25/570208925.db2.gz	GMDPFPOQLHBQOY-BJMVGYQFSA-N	-1	0	460.180	0.820	40	0		JCABRM
COC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC	ZINC000408594652	569965645	/nfs/dbraw/zinc/96/56/45/569965645.db2.gz	UPNXEQXPQYEJOJ-ONNFQVAWSA-N	-1	0	490.206	0.829	40	0		JCABRM
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)c(=Cc3c([O-])[nH]c(=O)[nH]c3=O)sc2=N1	ZINC000409040720	570107501	/nfs/dbraw/zinc/10/75/01/570107501.db2.gz	UEDOODGUOAXWED-BMQCOBNYSA-N	-1	0	454.464	0.705	40	0		JCABRM
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)c(=Cc3c([O-])[nH]c(=O)[nH]c3=O)sc2=N1	ZINC000409040726	570107467	/nfs/dbraw/zinc/10/74/67/570107467.db2.gz	UEDOODGUOAXWED-GLNPCMGASA-N	-1	0	454.464	0.705	40	0		JCABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575424604	1069731151	/nfs/dbraw/zinc/73/11/51/1069731151.db2.gz	BQUDVQOMXYVMLK-HNNXBMFYSA-N	-1	0	480.992	0.938	40	0		JCABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575424608	1069731230	/nfs/dbraw/zinc/73/12/30/1069731230.db2.gz	BQUDVQOMXYVMLK-OAHLLOKOSA-N	-1	0	480.992	0.938	40	0		JCABRM
COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)c1	ZINC000575425082	1069732156	/nfs/dbraw/zinc/73/21/56/1069732156.db2.gz	XMSZKOMQLZXTGY-NXEZZACHSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(OC)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)c1	ZINC000575425093	1069731811	/nfs/dbraw/zinc/73/18/11/1069731811.db2.gz	XMSZKOMQLZXTGY-UWVGGRQHSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)c1	ZINC000575425094	1069732060	/nfs/dbraw/zinc/73/20/60/1069732060.db2.gz	XMSZKOMQLZXTGY-VHSXEESVSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(OC)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)c1	ZINC000575425095	1069731923	/nfs/dbraw/zinc/73/19/23/1069731923.db2.gz	XMSZKOMQLZXTGY-ZJUUUORDSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[N-]C(=O)C(Cl)(Cl)Cl	ZINC000575425562	1069732681	/nfs/dbraw/zinc/73/26/81/1069732681.db2.gz	ZUJHMDOCVXUGTK-NXEZZACHSA-N	-1	0	479.791	0.934	40	0		JCABRM
COc1ccc(C)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1[N-]C(=O)C(Cl)(Cl)Cl	ZINC000575425563	1069732770	/nfs/dbraw/zinc/73/27/70/1069732770.db2.gz	ZUJHMDOCVXUGTK-UWVGGRQHSA-N	-1	0	479.791	0.934	40	0		JCABRM
COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[N-]C(=O)C(Cl)(Cl)Cl	ZINC000575425564	1069732553	/nfs/dbraw/zinc/73/25/53/1069732553.db2.gz	ZUJHMDOCVXUGTK-VHSXEESVSA-N	-1	0	479.791	0.934	40	0		JCABRM
COc1ccc(C)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1[N-]C(=O)C(Cl)(Cl)Cl	ZINC000575425565	1069732649	/nfs/dbraw/zinc/73/26/49/1069732649.db2.gz	ZUJHMDOCVXUGTK-ZJUUUORDSA-N	-1	0	479.791	0.934	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)c(OC)c1	ZINC000575426416	1069733264	/nfs/dbraw/zinc/73/32/64/1069733264.db2.gz	STPKBPSBRAEQMP-NXEZZACHSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)c(OC)c1	ZINC000575426417	1069733129	/nfs/dbraw/zinc/73/31/29/1069733129.db2.gz	STPKBPSBRAEQMP-UWVGGRQHSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)c(OC)c1	ZINC000575426418	1069733295	/nfs/dbraw/zinc/73/32/95/1069733295.db2.gz	STPKBPSBRAEQMP-VHSXEESVSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)c(OC)c1	ZINC000575426419	1069733368	/nfs/dbraw/zinc/73/33/68/1069733368.db2.gz	STPKBPSBRAEQMP-ZJUUUORDSA-N	-1	0	495.790	0.634	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575426493	1069733907	/nfs/dbraw/zinc/73/39/07/1069733907.db2.gz	UNCFAXNMXNSTLV-GHMZBOCLSA-N	-1	0	465.764	0.626	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575426494	1069733986	/nfs/dbraw/zinc/73/39/86/1069733986.db2.gz	UNCFAXNMXNSTLV-MNOVXSKESA-N	-1	0	465.764	0.626	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575426495	1069733950	/nfs/dbraw/zinc/73/39/50/1069733950.db2.gz	UNCFAXNMXNSTLV-QWRGUYRKSA-N	-1	0	465.764	0.626	40	0		JCABRM
COc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575426496	1069733834	/nfs/dbraw/zinc/73/38/34/1069733834.db2.gz	UNCFAXNMXNSTLV-WDEREUQCSA-N	-1	0	465.764	0.626	40	0		JCABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	ZINC000575426600	1069733859	/nfs/dbraw/zinc/73/38/59/1069733859.db2.gz	WRVVRJAPEVFMKC-KRWDZBQOSA-N	-1	0	460.574	0.593	40	0		JCABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	ZINC000575426601	1069734255	/nfs/dbraw/zinc/73/42/55/1069734255.db2.gz	WRVVRJAPEVFMKC-QGZVFWFLSA-N	-1	0	460.574	0.593	40	0		JCABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000575426645	1069734241	/nfs/dbraw/zinc/73/42/41/1069734241.db2.gz	XRUJOHIWEGUOQS-KBPBESRZSA-N	-1	0	451.544	0.058	40	0		JCABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N([C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000575426646	1069734199	/nfs/dbraw/zinc/73/41/99/1069734199.db2.gz	XRUJOHIWEGUOQS-OKILXGFUSA-N	-1	0	451.544	0.058	40	0		JCABRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000575426647	1069733934	/nfs/dbraw/zinc/73/39/34/1069733934.db2.gz	XRUJOHIWEGUOQS-ZIAGYGMSSA-N	-1	0	451.544	0.058	40	0		JCABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575426656	1069734229	/nfs/dbraw/zinc/73/42/29/1069734229.db2.gz	XSLNUIDNTFIAFS-RYUDHWBXSA-N	-1	0	471.962	0.403	40	0		JCABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575426657	1069734184	/nfs/dbraw/zinc/73/41/84/1069734184.db2.gz	XSLNUIDNTFIAFS-TXEJJXNPSA-N	-1	0	471.962	0.403	40	0		JCABRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575426658	1069734117	/nfs/dbraw/zinc/73/41/17/1069734117.db2.gz	XSLNUIDNTFIAFS-VXGBXAGGSA-N	-1	0	471.962	0.403	40	0		JCABRM
CSCC[C@@H](NC(=O)[C@H](CCSC)NC=O)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000644163751	1070721438	/nfs/dbraw/zinc/72/14/38/1070721438.db2.gz	SOWHFLBOUFJUNX-GVDBMIGSSA-N	-1	0	455.602	0.904	40	0		JCABRM
CSCC[C@H](NC=O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000644163752	1070721485	/nfs/dbraw/zinc/72/14/85/1070721485.db2.gz	SOWHFLBOUFJUNX-YESZJQIVSA-N	-1	0	455.602	0.904	40	0		JCABRM
CC(C)[C@@H](NC(=O)N[C@H](C(=O)N[C@H]1C=CCCNC(=O)C=C[C@@H](C(C)C)NC1=O)C(C)C)C(=O)[O-]	ZINC000936069822	1067755032	/nfs/dbraw/zinc/75/50/32/1067755032.db2.gz	RUWSLQOIGKYPEZ-QGZVKYPTSA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM
CC(C)[C@@H](NC(=O)N[C@@H](C(=O)N[C@H]1C=CCCNC(=O)C=C[C@@H](C(C)C)NC1=O)C(C)C)C(=O)[O-]	ZINC000936069823	1067754973	/nfs/dbraw/zinc/75/49/73/1067754973.db2.gz	RUWSLQOIGKYPEZ-RAUXBKROSA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM
CC(C)[C@@H](NC(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)N[C@H]1C=CCCNC(=O)C=C[C@@H](C(C)C)NC1=O	ZINC000936069824	1067755004	/nfs/dbraw/zinc/75/50/04/1067755004.db2.gz	RUWSLQOIGKYPEZ-XEYPJELSSA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM
CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H]1C=CCCNC(=O)C=C[C@@H](C(C)C)NC1=O)C(C)C)C(=O)[O-]	ZINC000936069825	1067754943	/nfs/dbraw/zinc/75/49/43/1067754943.db2.gz	RUWSLQOIGKYPEZ-ZULIPRJHSA-N	-1	0	493.605	0.677	40	0	biogenic,in-vitro	JCABRM