smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+]Cc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@H]12	ZINC000003830433	552418955	/nfs/dbraw/zinc/41/89/55/552418955.db2.gz	SLAYUXIURFNXPG-MAUKXSAKSA-N	-1	0	519.565	-0.710	40	0	in-man	KBABRM
[NH3+]Cc1ccccc1CC(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@@H]12	ZINC000003830435	552418975	/nfs/dbraw/zinc/41/89/75/552418975.db2.gz	SLAYUXIURFNXPG-YJBOKZPZSA-N	-1	0	519.565	-0.710	40	0	in-man	KBABRM
[NH3+]Cc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)[O-])CS[C@@H]12	ZINC000003830436	552418891	/nfs/dbraw/zinc/41/88/91/552418891.db2.gz	SLAYUXIURFNXPG-QAPCUYQASA-N	-1	0	519.565	-0.710	40	0	in-man	KBABRM
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1	ZINC000003830466	552418898	/nfs/dbraw/zinc/41/88/98/552418898.db2.gz	SYLKGLMBLAAGSC-LDBYXDLTSA-O	-1	0	533.564	-0.559	40	0	in-man	KBABRM
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000003831119	1066236364	/nfs/dbraw/zinc/23/63/64/1066236364.db2.gz	YPBATNHYBCGSSN-WBOJAVRRSA-N	-1	0	539.592	-0.234	40	0		KBABRM
CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O	ZINC000003831344	552419699	/nfs/dbraw/zinc/41/96/99/552419699.db2.gz	IVBHGBMCVLDMKU-UJKGCTCZSA-N	-1	0	517.564	-0.240	40	0		KBABRM
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O	ZINC000003831345	552419731	/nfs/dbraw/zinc/41/97/31/552419731.db2.gz	IVBHGBMCVLDMKU-IGMJJTELSA-N	-1	0	517.564	-0.240	40	0		KBABRM
CCc1c2c(nc3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	ZINC000004099104	552436692	/nfs/dbraw/zinc/43/66/92/552436692.db2.gz	SSJQVDUAKDRWTA-CAYKMONMSA-N	-1	0	568.535	-0.087	40	0	world	KBABRM
O=C([O-])CSCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1	ZINC000004147916	291642774	/nfs/dbraw/zinc/64/27/74/291642774.db2.gz	LLNALGIWSQKEIK-XAMWDVODSA-N	-1	0	506.541	-0.057	40	0	biogenic,in-vitro	KBABRM
Cn1cnc(S(=O)(=O)N[C@H]2CCN(C(=O)CSCC(=O)[O-])[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1	ZINC000004151594	291639796	/nfs/dbraw/zinc/63/97/96/291639796.db2.gz	JVIDRQYHMFIYDF-KSZLIROESA-N	-1	0	566.662	-0.911	40	0	biogenic,in-vitro	KBABRM
COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]	ZINC000004151691	552443393	/nfs/dbraw/zinc/44/33/93/552443393.db2.gz	LIAAVOSBXGBILZ-ZNMIVQPWSA-N	-1	0	517.582	-0.349	40	0	biogenic,in-vitro	KBABRM
Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)COCC(=O)[O-])[C@H](C(=O)N[C@@H](Cc2cccs2)C(N)=O)C1	ZINC000004221664	291639792	/nfs/dbraw/zinc/63/97/92/291639792.db2.gz	RNUOEKQDSSSPNB-QEJZJMRPSA-N	-1	0	538.608	-0.689	40	0	biogenic,in-vitro	KBABRM
NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]	ZINC000004221668	552450400	/nfs/dbraw/zinc/45/04/00/552450400.db2.gz	IPLINYODIIANPE-BPUTZDHNSA-N	-1	0	558.660	-0.239	40	0	biogenic,in-vitro	KBABRM
Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)COCC(=O)[O-])[C@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1	ZINC000004221738	291639787	/nfs/dbraw/zinc/63/97/87/291639787.db2.gz	YIFWNZNJEXVZJO-BBWFWOEESA-N	-1	0	532.579	-0.750	40	0	biogenic,in-vitro	KBABRM
Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)CSCC(=O)[O-])[C@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1	ZINC000004221739	291639793	/nfs/dbraw/zinc/63/97/93/291639793.db2.gz	BFSDOZGGFVGULX-BBWFWOEESA-N	-1	0	548.647	-0.033	40	0	biogenic,in-vitro	KBABRM
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]	ZINC000004221743	291640168	/nfs/dbraw/zinc/64/01/68/291640168.db2.gz	VUTXAUGEJRPSEZ-KSZLIROESA-N	-1	0	552.631	-0.300	40	0	biogenic,in-vitro	KBABRM
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)[C@@H](O)[C@H](O)C1	ZINC000004221813	552450509	/nfs/dbraw/zinc/45/05/09/552450509.db2.gz	IEKSGBWVQIOTNV-VQQMMKBISA-N	-1	0	503.552	-0.133	40	0	biogenic,in-vitro	KBABRM
NC(=O)[C@H](CCC(=O)[O-])NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1	ZINC000004221828	552450510	/nfs/dbraw/zinc/45/05/10/552450510.db2.gz	VNBSCFWGCWEYKA-DSJMHWKBSA-N	-1	0	504.418	-0.038	40	0	biogenic,in-vitro	KBABRM
NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)C1	ZINC000004221844	552450517	/nfs/dbraw/zinc/45/05/17/552450517.db2.gz	CXHYZRIOBBEZRA-HCLAZUBHSA-N	-1	0	511.597	-0.583	40	0	biogenic,in-vitro	KBABRM
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)C1	ZINC000004221852	291640230	/nfs/dbraw/zinc/64/02/30/291640230.db2.gz	BTEXTPXEYAOSKI-QJURDRCYSA-N	-1	0	505.568	-0.644	40	0	biogenic,in-vitro	KBABRM
COc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CC3(CC(=O)[O-])CCCC3)C2)C(N)=O)cc1	ZINC000004221874	552450469	/nfs/dbraw/zinc/45/04/69/552450469.db2.gz	WQTNOCBEYPEYGC-HCFRXONDSA-N	-1	0	535.594	-0.636	40	0	biogenic,in-vitro	KBABRM
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)C1	ZINC000004221882	552450507	/nfs/dbraw/zinc/45/05/07/552450507.db2.gz	VVLWQAKHRJZVEH-ZDHGZKEFSA-N	-1	0	521.567	-0.939	40	0	biogenic,in-vitro	KBABRM
COc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](NC(=O)CSC)CCN2C(=O)CCC(=O)[O-])C(N)=O)cc1	ZINC000004221941	291635781	/nfs/dbraw/zinc/63/57/81/291635781.db2.gz	HBHCRDVSXOVLGJ-SZMVWBNQSA-N	-1	0	508.597	-0.089	40	0	biogenic,in-vitro	KBABRM
CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O	ZINC000009212402	553221346	/nfs/dbraw/zinc/22/13/46/553221346.db2.gz	IVBHGBMCVLDMKU-VPCSNGCSSA-N	-1	0	517.564	-0.240	40	0		KBABRM
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O	ZINC000011592731	553339035	/nfs/dbraw/zinc/33/90/35/553339035.db2.gz	IVBHGBMCVLDMKU-ODCFSMADSA-N	-1	0	517.564	-0.240	40	0		KBABRM
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O	ZINC000013883263	553494201	/nfs/dbraw/zinc/49/42/01/553494201.db2.gz	IVBHGBMCVLDMKU-OHNQJVKOSA-N	-1	0	517.564	-0.240	40	0		KBABRM
NS(=O)(=O)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c(NCc2ccco2)cc1Cl	ZINC000022059746	1066236272	/nfs/dbraw/zinc/23/62/72/1066236272.db2.gz	RNVHHPUYELVHRE-PQKJENKHSA-N	-1	0	506.873	-0.759	40	0		KBABRM
NS(=O)(=O)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(NCc2ccco2)cc1Cl	ZINC000022059753	553725168	/nfs/dbraw/zinc/72/51/68/553725168.db2.gz	RNVHHPUYELVHRE-GLRLOKQVSA-N	-1	0	506.873	-0.759	40	0	in-vitro	KBABRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCC[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)[O-]	ZINC000022061961	553725157	/nfs/dbraw/zinc/72/51/57/553725157.db2.gz	KWNGAZCDAJSVLC-KQDGPHEJSA-N	-1	0	523.612	-0.117	40	0	in-vitro	KBABRM
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)[O-]	ZINC000022061965	553725063	/nfs/dbraw/zinc/72/50/63/553725063.db2.gz	KWNGAZCDAJSVLC-CMBDLQSPSA-N	-1	0	523.612	-0.117	40	0	in-vitro	KBABRM
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027427596	553825505	/nfs/dbraw/zinc/82/55/05/553825505.db2.gz	OZPPBQMEFADOEU-QAXPSLGGSA-N	-1	0	668.748	-0.351	40	0		KBABRM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)[O-]	ZINC000031706204	553861760	/nfs/dbraw/zinc/86/17/60/553861760.db2.gz	WMLDZIPRMZWLPL-VABKMULXSA-N	-1	0	635.696	-0.687	40	0		KBABRM
O=C([O-])C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)/C=C/c3ccccc3)=CC[C@H]12	ZINC000038143600	554265746	/nfs/dbraw/zinc/26/57/46/554265746.db2.gz	VTQUQEWGIJRVHB-VHPPWYILSA-N	-1	0	504.488	-0.053	40	0	biogenic,in-vitro	KBABRM
C[C@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000038143775	554265922	/nfs/dbraw/zinc/26/59/22/554265922.db2.gz	OJAGBDHRHPCDLN-XOZBCDBDSA-N	-1	0	522.503	-0.269	40	0	biogenic,in-vitro	KBABRM
Cc1cc(=O)c(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1	ZINC000040163255	554282559	/nfs/dbraw/zinc/28/25/59/554282559.db2.gz	PWAUCHMQEXVFJR-IUKKYPGJSA-N	-1	0	612.650	-0.086	40	0		KBABRM
Cc1cc(=O)c(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1	ZINC000040163256	554282431	/nfs/dbraw/zinc/28/24/31/554282431.db2.gz	PWAUCHMQEXVFJR-YZZKKUAISA-N	-1	0	612.650	-0.086	40	0	in-vitro	KBABRM
CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000043123499	554297417	/nfs/dbraw/zinc/29/74/17/554297417.db2.gz	YPBATNHYBCGSSN-OEUWWYETSA-N	-1	0	539.592	-0.234	40	0		KBABRM
CC(C)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF	ZINC000059047030	1066237083	/nfs/dbraw/zinc/23/70/83/1066237083.db2.gz	NENCFBUASFVKCT-NYLVQANASA-N	-1	0	545.634	-0.144	40	0	in-vitro	KBABRM
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)CSCC(=O)[O-]	ZINC000067902124	291640236	/nfs/dbraw/zinc/64/02/36/291640236.db2.gz	FEKKMKRMTVJUGL-SCTDSRPQSA-N	-1	0	528.591	-0.403	40	0	biogenic,in-vitro	KBABRM
CC(=O)O[C@@H]1[C@H](C)[C@@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)c1ccccc1	ZINC000067912049	554537277	/nfs/dbraw/zinc/53/72/77/554537277.db2.gz	IRSUXHBCTWMHAK-ASFHLNGJSA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
CC(=O)O[C@@H]1[C@@H](C)[C@@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)c1ccccc1	ZINC000067912051	554537284	/nfs/dbraw/zinc/53/72/84/554537284.db2.gz	IRSUXHBCTWMHAK-CHRFVVTBSA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
CC(=O)O[C@@H]1[C@H](C)[C@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)c1ccccc1	ZINC000067912054	291622792	/nfs/dbraw/zinc/62/27/92/291622792.db2.gz	IRSUXHBCTWMHAK-PUZJOIPWSA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
CC(=O)O[C@@H]1[C@@H](C)[C@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)c1ccccc1	ZINC000067912056	291622669	/nfs/dbraw/zinc/62/26/69/291622669.db2.gz	IRSUXHBCTWMHAK-CJQMZZNASA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
COC(=O)C[C@@H]1C(C(=O)[O-])=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C\c1ccccc1	ZINC000067912272	554537452	/nfs/dbraw/zinc/53/74/52/554537452.db2.gz	JGHUOJAZXGSFRI-YRSKKGSUSA-N	-1	0	550.513	-0.510	40	0	biogenic,in-vitro	KBABRM
COc1cc(C(=O)OCC2=CC[C@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23)ccc1O	ZINC000067912546	291631227	/nfs/dbraw/zinc/63/12/27/291631227.db2.gz	RYWDJUUPROVLNV-MJLVDGNHSA-N	-1	0	524.475	-0.739	40	0	biogenic,in-vitro	KBABRM
COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23)ccc1O	ZINC000067912548	291630793	/nfs/dbraw/zinc/63/07/93/291630793.db2.gz	RYWDJUUPROVLNV-KLDVIXAJSA-N	-1	0	524.475	-0.739	40	0	biogenic,in-vitro	KBABRM
COc1cc(C(=O)OCC2=CC[C@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]23)ccc1O	ZINC000067912549	554537589	/nfs/dbraw/zinc/53/75/89/554537589.db2.gz	RYWDJUUPROVLNV-MMMBEEEKSA-N	-1	0	524.475	-0.739	40	0	biogenic,in-vitro	KBABRM
COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]23)ccc1O	ZINC000067912552	291630797	/nfs/dbraw/zinc/63/07/97/291630797.db2.gz	RYWDJUUPROVLNV-WUQRGIRUSA-N	-1	0	524.475	-0.739	40	0	biogenic,in-vitro	KBABRM
COc1cc(/C=C/C(=O)O[C@@H]2CC(C)=C(C(=O)[O-])/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000067912672	291630523	/nfs/dbraw/zinc/63/05/23/291630523.db2.gz	DUNFAZHEVVYXGG-BYTGOBDUSA-N	-1	0	522.503	-0.127	40	0	biogenic,in-vitro	KBABRM
COc1cc(/C=C/C(=O)O[C@H]2CC(C)=C(C(=O)[O-])/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000067912675	554537581	/nfs/dbraw/zinc/53/75/81/554537581.db2.gz	DUNFAZHEVVYXGG-DSWWYXGPSA-N	-1	0	522.503	-0.127	40	0	biogenic,in-vitro	KBABRM
COc1cc(C[C@H](Oc2ccc3ccc(=O)oc3c2)C(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	ZINC000067912950	554537783	/nfs/dbraw/zinc/53/77/83/554537783.db2.gz	JTLPHVAPUJVXEJ-KWHNPCQYSA-N	-1	0	534.470	-0.239	40	0	biogenic,in-vitro	KBABRM
COc1cc(C[C@@H](Oc2ccc3ccc(=O)oc3c2)C(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	ZINC000067912952	554537801	/nfs/dbraw/zinc/53/78/01/554537801.db2.gz	JTLPHVAPUJVXEJ-NVYGHHJWSA-N	-1	0	534.470	-0.239	40	0	biogenic,in-vitro	KBABRM
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000072132520	553643775	/nfs/dbraw/zinc/64/37/75/553643775.db2.gz	ZJZVWDOXIZGYPD-BCMICSEISA-N	-1	0	592.642	-0.266	40	0	in-vitro	KBABRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000072132524	553643740	/nfs/dbraw/zinc/64/37/40/553643740.db2.gz	AEFYTLSQBCRSSC-OVEMADEXSA-N	-1	0	564.588	-0.745	40	0	in-vitro	KBABRM
O=C([O-])[C@@H](CCc1ccccc1)[NH2+][C@H]1CCc2ccccc2N(CC(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C1=O	ZINC000077272204	553656635	/nfs/dbraw/zinc/65/66/35/553656635.db2.gz	OJAPCMFSNNRWFW-IPFSVVGRSA-N	-1	0	572.567	-0.555	40	0	in-vitro	KBABRM
COc1cc2c(cc1OC)CN(C(=O)[C@H](C)[NH2+][C@@H](CCc1ccccc1)C(=O)[O-])[C@H](C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C2	ZINC000077311430	553662674	/nfs/dbraw/zinc/66/26/74/553662674.db2.gz	GRZLEQLIJFMAST-OWQQGPOCSA-N	-1	0	646.646	-0.543	40	0	in-vitro	KBABRM
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000077312759	553663961	/nfs/dbraw/zinc/66/39/61/553663961.db2.gz	ZJZVWDOXIZGYPD-VSBGUWKHSA-N	-1	0	592.642	-0.266	40	0	in-vitro	KBABRM
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000077312763	553663999	/nfs/dbraw/zinc/66/39/99/553663999.db2.gz	ZJZVWDOXIZGYPD-LSPUUHMPSA-N	-1	0	592.642	-0.266	40	0	in-vitro	KBABRM
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000077312767	553663954	/nfs/dbraw/zinc/66/39/54/553663954.db2.gz	ZJZVWDOXIZGYPD-XYKOVYRVSA-N	-1	0	592.642	-0.266	40	0	in-vitro	KBABRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000077312772	553664042	/nfs/dbraw/zinc/66/40/42/553664042.db2.gz	AEFYTLSQBCRSSC-FCZVCUQFSA-N	-1	0	564.588	-0.745	40	0	in-vitro	KBABRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000077312775	553664007	/nfs/dbraw/zinc/66/40/07/553664007.db2.gz	AEFYTLSQBCRSSC-KADRPVHVSA-N	-1	0	564.588	-0.745	40	0	in-vitro	KBABRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]2CCC[C@@H]21	ZINC000077312779	553663975	/nfs/dbraw/zinc/66/39/75/553663975.db2.gz	AEFYTLSQBCRSSC-CEFNLDRBSA-N	-1	0	564.588	-0.745	40	0	in-vitro	KBABRM
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077312938	553664228	/nfs/dbraw/zinc/66/42/28/553664228.db2.gz	AWGDNYJLUILGBY-ZYBQEGLCSA-N	-1	0	657.670	-0.248	40	0	in-vitro	KBABRM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2CCCC[C@@H]21	ZINC000077319564	553664770	/nfs/dbraw/zinc/66/47/70/553664770.db2.gz	ZEDQQJMZPSYJNF-DCEOHSSISA-N	-1	0	578.615	-0.354	40	0	in-vitro	KBABRM
COc1c(=O)c2c(O)c3c(cc2oc1-c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)OCO3	ZINC000096015957	553716360	/nfs/dbraw/zinc/71/63/60/553716360.db2.gz	CHIQYVBCRPLTQS-QJAHINBCSA-N	-1	0	520.399	-0.121	40	0	biogenic,in-vitro	KBABRM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O	ZINC000096503462	553755104	/nfs/dbraw/zinc/75/51/04/553755104.db2.gz	KLZPPWOSICDUKQ-UHFFFAOYSA-N	-1	0	521.560	-0.481	40	0		KBABRM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CCl	ZINC000097943358	553768542	/nfs/dbraw/zinc/76/85/42/553768542.db2.gz	JSRLQUNMFYXVQD-XSLAGTTESA-N	-1	0	587.030	-0.895	40	0		KBABRM
CCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC	ZINC000100015283	554181211	/nfs/dbraw/zinc/18/12/11/554181211.db2.gz	BYCNULBOTLVAKR-LJOUXHCOSA-N	-1	0	530.504	-0.078	40	0	in-vitro	KBABRM
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC	ZINC000100015287	554181330	/nfs/dbraw/zinc/18/13/30/554181330.db2.gz	BYCNULBOTLVAKR-NJOLZHPTSA-N	-1	0	530.504	-0.078	40	0	in-vitro	KBABRM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	ZINC000104530263	571381375	/nfs/dbraw/zinc/38/13/75/571381375.db2.gz	ARKUDJPBDMAVBL-UHFFFAOYSA-N	-1	0	592.639	-0.975	40	0		KBABRM
COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]23)ccc1O	ZINC000105426727	291630800	/nfs/dbraw/zinc/63/08/00/291630800.db2.gz	RYWDJUUPROVLNV-MQIDYUMQSA-N	-1	0	524.475	-0.739	40	0	biogenic,in-vitro	KBABRM
NS(=O)(=O)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c(NCc2ccco2)cc1Cl	ZINC000106383007	1066238047	/nfs/dbraw/zinc/23/80/47/1066238047.db2.gz	RNVHHPUYELVHRE-JSEZXORMSA-N	-1	0	506.873	-0.759	40	0		KBABRM
NS(=O)(=O)c1cc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c(NCc2ccco2)cc1Cl	ZINC000106383011	1066238695	/nfs/dbraw/zinc/23/86/95/1066238695.db2.gz	RNVHHPUYELVHRE-ZVZLPEGASA-N	-1	0	506.873	-0.759	40	0		KBABRM
C[C@]12CC(=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]1CC[C@]2(O)C(=O)CO	ZINC000123413982	571448649	/nfs/dbraw/zinc/44/86/49/571448649.db2.gz	QUOCEDQXFGCYTL-FBKDLVKOSA-N	-1	0	540.606	-0.222	40	0		KBABRM
C[C@]12CC(=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]1CC[C@]2(O)C(=O)CO	ZINC000123414188	571448577	/nfs/dbraw/zinc/44/85/77/571448577.db2.gz	QUOCEDQXFGCYTL-AYTZAIJJSA-N	-1	0	540.606	-0.222	40	0		KBABRM
C[C@]12CC(=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]1CC[C@@]2(O)C(=O)CO	ZINC000123414410	571448586	/nfs/dbraw/zinc/44/85/86/571448586.db2.gz	QUOCEDQXFGCYTL-BHQRRBBMSA-N	-1	0	540.606	-0.222	40	0		KBABRM
C[C@]12CC(=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]1CC[C@@]2(O)C(=O)CO	ZINC000123414682	571448594	/nfs/dbraw/zinc/44/85/94/571448594.db2.gz	QUOCEDQXFGCYTL-NDVOIRICSA-N	-1	0	540.606	-0.222	40	0		KBABRM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	ZINC000167964390	571552936	/nfs/dbraw/zinc/55/29/36/571552936.db2.gz	IKPIYLUYRFENAW-UHFFFAOYSA-N	-1	0	768.851	-0.908	40	0		KBABRM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000169748285	1066210983	/nfs/dbraw/zinc/21/09/83/1066210983.db2.gz	WSHDWBRPZMDSBB-VWPFQQQWSA-N	-1	0	582.617	-0.524	40	0		KBABRM
NC(=O)NCCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-]	ZINC000217642147	571602061	/nfs/dbraw/zinc/60/20/61/571602061.db2.gz	MGXMYITWBPVZIO-DAYGRLMNSA-N	-1	0	516.555	-0.370	40	0		KBABRM
COc1cc(C(=O)OCC2=CC[C@@H]3C(C(=O)[O-])=CO[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]23)ccc1O	ZINC000230032764	560036105	/nfs/dbraw/zinc/03/61/05/560036105.db2.gz	RYWDJUUPROVLNV-UMFLGGPSSA-N	-1	0	524.475	-0.739	40	0	biogenic,in-vitro	KBABRM
O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	ZINC000230494682	572186932	/nfs/dbraw/zinc/18/69/32/572186932.db2.gz	FRLYMZWGLMNLFH-UHFFFAOYSA-N	-1	0	618.714	-0.347	40	0		KBABRM
CC(=O)O[C@H]1[C@H](C)[C@@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)c1ccccc1	ZINC000253529634	291420755	/nfs/dbraw/zinc/42/07/55/291420755.db2.gz	IRSUXHBCTWMHAK-DGLKTZCFSA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
CC(=O)O[C@@H]1[C@H](C)[C@@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1OC(=O)c1ccccc1	ZINC000253529635	560038159	/nfs/dbraw/zinc/03/81/59/560038159.db2.gz	IRSUXHBCTWMHAK-GLHWBSDRSA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
CC(=O)O[C@H]1[C@H](C)[C@@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1OC(=O)c1ccccc1	ZINC000253529636	291421013	/nfs/dbraw/zinc/42/10/13/291421013.db2.gz	IRSUXHBCTWMHAK-ICUYHKMVSA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
CC(=O)O[C@@H]1[C@H](C)[C@@H]2[C@H](C(C(=O)[O-])=CO[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)c1ccccc1	ZINC000253529637	291421006	/nfs/dbraw/zinc/42/10/06/291421006.db2.gz	IRSUXHBCTWMHAK-VRAMKYLBSA-N	-1	0	538.502	-0.833	40	0	biogenic,in-vitro	KBABRM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc1cc(I)c([O-])c(I)c1)[C@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000426560848	1066207928	/nfs/dbraw/zinc/20/79/28/1066207928.db2.gz	OLHLKDQPMLYABU-MIQYYDCSSA-N	-1	0	952.582	-0.338	40	0		KBABRM
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000584567168	1066202228	/nfs/dbraw/zinc/20/22/28/1066202228.db2.gz	YPBATNHYBCGSSN-AYMQEEERSA-N	-1	0	539.592	-0.234	40	0		KBABRM
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2	ZINC000585286465	1066203245	/nfs/dbraw/zinc/20/32/45/1066203245.db2.gz	QWXVSUKBTSWTOP-PXIJXODZSA-N	-1	0	504.548	-0.566	40	0		KBABRM
Cn1c2ncn([C@@H]3CN(C(=O)c4cccc(OCC(=O)[O-])c4)C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585287030	1066202403	/nfs/dbraw/zinc/20/24/03/1066202403.db2.gz	ZTUWLRDOEJUFEV-URSPUVDMSA-N	-1	0	501.496	-0.904	40	0		KBABRM
Cn1c2ncn([C@H]3CN(C(=O)c4cccc(OCC(=O)[O-])c4)C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O	ZINC000585287035	1066202293	/nfs/dbraw/zinc/20/22/93/1066202293.db2.gz	ZTUWLRDOEJUFEV-WREIHNQOSA-N	-1	0	501.496	-0.904	40	0		KBABRM
CO[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccccc2)[C@H](C)O)C[C@H]1CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000585294251	1066202944	/nfs/dbraw/zinc/20/29/44/1066202944.db2.gz	TYSAFVRYFOZQJT-ASIAURBKSA-N	-1	0	550.609	-0.890	40	0		KBABRM
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000644163885	1066232013	/nfs/dbraw/zinc/23/20/13/1066232013.db2.gz	OZPPBQMEFADOEU-QLPZVHGESA-N	-1	0	668.748	-0.351	40	0		KBABRM
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000644163886	1066232172	/nfs/dbraw/zinc/23/21/72/1066232172.db2.gz	OZPPBQMEFADOEU-SYRIZIHISA-N	-1	0	668.748	-0.351	40	0		KBABRM
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