smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)N2CC3(CN(S(=O)(=O)c4ccc(OC)cc4)C2C(=O)NO)SCCCS3)cc1	ZINC000003939324	561688978	/nfs/dbraw/zinc/68/89/78/561688978.db2.gz	XWGUPBCCRWJAMM-UHFFFAOYSA-N	0	2	589.739	1.797	1	30		KDEFLN
COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(O)=NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000013808137	561731586	/nfs/dbraw/zinc/73/15/86/561731586.db2.gz	NNMPILZZNJWCRN-SFHVURJKSA-N	0	2	523.593	1.351	1	30		KDEFLN
Cc1ccccc1S(=O)(=O)N=C(O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000026739728	561817933	/nfs/dbraw/zinc/81/79/33/561817933.db2.gz	YBSIVQDEHIBKAZ-GOTSBHOMSA-N	0	2	609.665	1.321	1	30		KDEFLN
[NH3+][C@@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O	ZINC000027299077	561848698	/nfs/dbraw/zinc/84/86/98/561848698.db2.gz	GBXKXGBYXJYVMO-OUJGAGHGSA-N	0	2	519.601	1.760	1	30		KDEFLN
Nc1cccc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccccc4CSCC[NH3+])CS[C@H]23)n1	ZINC000028772015	561961504	/nfs/dbraw/zinc/96/15/04/561961504.db2.gz	FWYDBSQFWKVUJE-QUJFDNLYSA-N	0	2	560.683	1.522	1	30		KDEFLN
C#CCN1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1	ZINC000028892624	561978433	/nfs/dbraw/zinc/97/84/33/561978433.db2.gz	MCRBDLJEZXPESB-UHFFFAOYSA-N	0	2	554.607	1.412	1	30		KDEFLN
Cc1nc(CSCC[NH3+])c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)s1	ZINC000029203644	562004933	/nfs/dbraw/zinc/00/49/33/562004933.db2.gz	HPEOGSLDVHROSH-CDOVDWRASA-N	0	2	581.727	1.287	1	30		KDEFLN
Nc1cccc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4sc(Cl)nc4CSCC[NH3+])CS[C@H]23)n1	ZINC000029203722	562004919	/nfs/dbraw/zinc/00/49/19/562004919.db2.gz	NGKGNVFPCYIZSP-HQGGCZRKSA-N	0	2	602.145	1.632	1	30		KDEFLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029478396	562026751	/nfs/dbraw/zinc/02/67/51/562026751.db2.gz	CRTLSSIDGMDXJH-LOSJGSFVSA-N	0	2	655.759	1.390	1	30		KDEFLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029478405	562026786	/nfs/dbraw/zinc/02/67/86/562026786.db2.gz	CRTLSSIDGMDXJH-DQEYMECFSA-N	0	2	655.759	1.390	1	30		KDEFLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1	ZINC000029483681	562027901	/nfs/dbraw/zinc/02/79/01/562027901.db2.gz	RWMUIYSHQYMFGT-LOSJGSFVSA-N	0	2	670.774	1.105	1	30		KDEFLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1	ZINC000029483684	562027883	/nfs/dbraw/zinc/02/78/83/562027883.db2.gz	RWMUIYSHQYMFGT-DQEYMECFSA-N	0	2	670.774	1.105	1	30		KDEFLN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029555388	562032104	/nfs/dbraw/zinc/03/21/04/562032104.db2.gz	VVXNQBMEQSJBOS-HVRXFSNBSA-N	0	2	621.517	1.831	1	30		KDEFLN
CCCCCCCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O	ZINC000036092929	562047072	/nfs/dbraw/zinc/04/70/72/562047072.db2.gz	UCOGGEXRPKAPHO-RBBKRZOGSA-N	0	2	576.699	1.866	1	30		KDEFLN
CCCCCCCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O	ZINC000036092929	562047070	/nfs/dbraw/zinc/04/70/70/562047070.db2.gz	UCOGGEXRPKAPHO-RBBKRZOGSA-N	0	2	576.699	1.866	1	30		KDEFLN
CCCCCCCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O	ZINC000036092930	562047038	/nfs/dbraw/zinc/04/70/38/562047038.db2.gz	UCOGGEXRPKAPHO-UNMCSNQZSA-N	0	2	576.699	1.866	1	30		KDEFLN
CCCCCCCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O	ZINC000036092930	562047036	/nfs/dbraw/zinc/04/70/36/562047036.db2.gz	UCOGGEXRPKAPHO-UNMCSNQZSA-N	0	2	576.699	1.866	1	30		KDEFLN
NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000036288934	562054794	/nfs/dbraw/zinc/05/47/94/562054794.db2.gz	XNOCKRPGZKAOEL-RTBURBONSA-N	0	2	516.605	1.178	1	30		KDEFLN
NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000036288934	562054793	/nfs/dbraw/zinc/05/47/93/562054793.db2.gz	XNOCKRPGZKAOEL-RTBURBONSA-N	0	2	516.605	1.178	1	30		KDEFLN
CCOC(=O)CSc1c(O)c2c(c(O)c1SCC(=O)OCC)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C	ZINC000043226502	562647137	/nfs/dbraw/zinc/64/71/37/562647137.db2.gz	ARDLIWJJOVVXSH-VNQXTQTCSA-N	0	2	595.696	1.348	1	30		KDEFLN
CCOC(=O)CSc1c(O)c2c(c(O)c1SCC(=O)OCC)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C	ZINC000043226502	562647136	/nfs/dbraw/zinc/64/71/36/562647136.db2.gz	ARDLIWJJOVVXSH-VNQXTQTCSA-N	0	2	595.696	1.348	1	30		KDEFLN
CCOC(=O)CSc1c(O)c2c(c(O)c1SCC(=O)OCC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@@H+]3C	ZINC000043226504	562647134	/nfs/dbraw/zinc/64/71/34/562647134.db2.gz	ARDLIWJJOVVXSH-XMTJMIHESA-N	0	2	595.696	1.348	1	30		KDEFLN
CCOC(=O)CSc1c(O)c2c(c(O)c1SCC(=O)OCC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)[N@H+]3C	ZINC000043226504	562647133	/nfs/dbraw/zinc/64/71/33/562647133.db2.gz	ARDLIWJJOVVXSH-XMTJMIHESA-N	0	2	595.696	1.348	1	30		KDEFLN
C=CC[NH+](CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000043323037	562647772	/nfs/dbraw/zinc/64/77/72/562647772.db2.gz	JUYGRHQYZHVROZ-AWCRTANDSA-N	0	2	635.762	1.553	1	30		KDEFLN
C=C1C(=O)C(=O)C2C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N3[C@H]2COC(=O)/C(C)=C\C)N4C)C(=O)C(=C)C(OC)C5=O)C1=O	ZINC000044416860	562656962	/nfs/dbraw/zinc/65/69/62/562656962.db2.gz	FSDHSSHYVUZGFT-INUIFXHSSA-N	0	2	561.591	1.566	1	30		KDEFLN
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)[C@@H]([NH3+])CC(=O)[O-])c(OC)c2)ccc1OC(=O)[C@@H]([NH3+])CC(=O)[O-]	ZINC000049780583	562681933	/nfs/dbraw/zinc/68/19/33/562681933.db2.gz	HQCZQQYFHNCVBE-DDMYBJNTSA-N	0	2	598.561	1.374	1	30		KDEFLN
CCCCCCCCCCCCCCCC(=O)O[C@H]1C[N@@H+](C)[C@@H]([C@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-]	ZINC000049841388	562688305	/nfs/dbraw/zinc/68/83/05/562688305.db2.gz	OOGLDNLEJKITJJ-TWEHZIMMSA-N	0	2	682.812	1.135	1	30		KDEFLN
CCCCCCCCCCCCCCCC(=O)O[C@H]1C[N@H+](C)[C@@H]([C@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-]	ZINC000049841388	562688304	/nfs/dbraw/zinc/68/83/04/562688304.db2.gz	OOGLDNLEJKITJJ-TWEHZIMMSA-N	0	2	682.812	1.135	1	30		KDEFLN
CC1=C2C3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@]3(O5)O[C@H]3[C@@H]2OC(=O)[C@H]3C)C1=O	ZINC000049888791	562691494	/nfs/dbraw/zinc/69/14/94/562691494.db2.gz	FWLVCPFAYYHJBG-MOFGTYHGSA-N	0	2	542.581	1.547	1	30		KDEFLN
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@H]3O[C@]34O[C@@]5(CC[C@](C)(C1=O)[C@H]23)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@H](O)[C@H]5C4=O	ZINC000049888791	562691493	/nfs/dbraw/zinc/69/14/93/562691493.db2.gz	FWLVCPFAYYHJBG-MOFGTYHGSA-N	0	2	542.581	1.547	1	30		KDEFLN
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H]1C(N)=[NH+]OC	ZINC000064560520	562708525	/nfs/dbraw/zinc/70/85/25/562708525.db2.gz	WIDZXPCCXOAESB-JVGWQZBUSA-N	0	2	504.425	1.858	1	30		KDEFLN
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H]1C(N)=[NH+]OC	ZINC000064560522	562708531	/nfs/dbraw/zinc/70/85/31/562708531.db2.gz	WIDZXPCCXOAESB-DJUIOWJBSA-N	0	2	504.425	1.858	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5cc(CN6CC(F)C6)ccc5cc4C[C@H]3C[C@@H]12	ZINC000068150110	562715805	/nfs/dbraw/zinc/71/58/05/562715805.db2.gz	DAUIQSOIFWOKJQ-MGVDVOGZSA-N	0	2	551.571	1.428	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5cc(CN6CC(F)(F)C6)ccc5cc4C[C@H]3C[C@@H]12	ZINC000071281534	562716717	/nfs/dbraw/zinc/71/67/17/562716717.db2.gz	WQRMSNIEPAMDRI-NHXJUHAPSA-N	0	2	569.561	1.725	1	30		KDEFLN
COC1C[NH+](Cc2ccc3cc4c(c(O)c3c2)C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]2C4)C1	ZINC000071281751	562716711	/nfs/dbraw/zinc/71/67/11/562716711.db2.gz	PXIWHRYAMJCHAZ-RYUMRRJASA-N	0	2	563.607	1.104	1	30		KDEFLN
CN(C)c1ccc2c(cc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]4C[C@@H]2C3)c1	ZINC000071281797	562716741	/nfs/dbraw/zinc/71/67/41/562716741.db2.gz	BWTODJXKXLFTGF-WIQYYIPRSA-N	0	2	507.543	1.340	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5cc(CN6CC(C#N)C6)ccc5cc4C[C@H]3C[C@@H]12	ZINC000071295762	562717361	/nfs/dbraw/zinc/71/73/61/562717361.db2.gz	OIIFPCUUQSTMCB-FVJNVVATSA-N	0	2	558.591	1.229	1	30		KDEFLN
CN(C)c1cccc2c(O)c3c(cc21)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C3O	ZINC000071295816	562717352	/nfs/dbraw/zinc/71/73/52/562717352.db2.gz	MDTRAQXWYUHPJP-SFFUMHGDSA-N	0	2	507.543	1.340	1	30		KDEFLN
C[NH+](C)c1c2ccc(F)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071296130	562717452	/nfs/dbraw/zinc/71/74/52/562717452.db2.gz	GITWNNODHKETMI-CMPVHZPISA-N	0	2	525.533	1.479	1	30		KDEFLN
COc1c2ccc(CN3CC(F)C3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000071296181	562717426	/nfs/dbraw/zinc/71/74/26/562717426.db2.gz	LGHQRHCEUPYFHB-FDAYBBSXSA-N	0	2	581.597	1.436	1	30		KDEFLN
CC(C)[N@H+]1CCC[C@H]1C(=O)Nc1cc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000084671903	562748688	/nfs/dbraw/zinc/74/86/88/562748688.db2.gz	HSDAIJBJIDPENJ-RVRCZWQHSA-N	0	2	586.617	1.071	1	30		KDEFLN
CC(C)[N@@H+]1CCC[C@H]1C(=O)Nc1cc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000084671903	562748687	/nfs/dbraw/zinc/74/86/87/562748687.db2.gz	HSDAIJBJIDPENJ-RVRCZWQHSA-N	0	2	586.617	1.071	1	30		KDEFLN
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2CC1=O	ZINC000095548613	562759329	/nfs/dbraw/zinc/75/93/29/562759329.db2.gz	VODSDFCUCFMZGN-RPKRYSFNSA-N	0	2	640.782	1.636	1	30		KDEFLN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(CCF)c5c4F)CC3)CS[C@H]12)c1csc(N)n1	ZINC000095612123	562785270	/nfs/dbraw/zinc/78/52/70/562785270.db2.gz	KOLNNPSMCMACBK-JDKVAZDPSA-O	0	2	765.773	1.042	1	30		KDEFLN
COc1ccc(-c2oc3c(C[C@H]4OC4(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000095913852	560056284	/nfs/dbraw/zinc/05/62/84/560056284.db2.gz	SJIIURCADOARFK-GOSBYASKSA-N	0	2	530.526	1.806	1	30	biogenic,in-vitro	KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100753995	562807398	/nfs/dbraw/zinc/80/73/98/562807398.db2.gz	IBCXTZMHDXWPGW-SBPOKIJDSA-N	0	2	552.605	1.268	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100753999	562807421	/nfs/dbraw/zinc/80/74/21/562807421.db2.gz	IBCXTZMHDXWPGW-XOTBRKJASA-N	0	2	552.605	1.268	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754006	562807340	/nfs/dbraw/zinc/80/73/40/562807340.db2.gz	IBCXTZMHDXWPGW-XYQFFVNOSA-N	0	2	552.605	1.268	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754010	562807433	/nfs/dbraw/zinc/80/74/33/562807433.db2.gz	IBCXTZMHDXWPGW-XGONBWKDSA-N	0	2	552.605	1.268	1	30		KDEFLN
CCCCSC[C@H]1c2cccc(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]21	ZINC000100754055	562807343	/nfs/dbraw/zinc/80/73/43/562807343.db2.gz	AXVDAFVBOYJDPC-ABQFALFBSA-N	0	2	532.615	1.166	1	30		KDEFLN
CCCCSC[C@H]1c2cccc(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]21	ZINC000100754062	562807408	/nfs/dbraw/zinc/80/74/08/562807408.db2.gz	AXVDAFVBOYJDPC-VAUOWGLBSA-N	0	2	532.615	1.166	1	30		KDEFLN
CCCCSC[C@H]1c2cccc(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]21	ZINC000100754068	562807428	/nfs/dbraw/zinc/80/74/28/562807428.db2.gz	AXVDAFVBOYJDPC-XZFDCYQZSA-N	0	2	532.615	1.166	1	30		KDEFLN
CCCCSC[C@H]1c2cccc(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]21	ZINC000100754072	562807393	/nfs/dbraw/zinc/80/73/93/562807393.db2.gz	AXVDAFVBOYJDPC-YVVISMRHSA-N	0	2	532.615	1.166	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCc4ccccc4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754085	562807364	/nfs/dbraw/zinc/80/73/64/562807364.db2.gz	RQFVKESTPDNSQF-SWHKYAELSA-N	0	2	566.632	1.409	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCc4ccccc4)[C@H]3[C@H](O)[C@H]12	ZINC000100754089	562807424	/nfs/dbraw/zinc/80/74/24/562807424.db2.gz	RQFVKESTPDNSQF-WJBMPOMYSA-N	0	2	566.632	1.409	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCc4ccccc4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754092	562807436	/nfs/dbraw/zinc/80/74/36/562807436.db2.gz	RQFVKESTPDNSQF-PHQIYCKQSA-N	0	2	566.632	1.409	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCc4ccccc4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754099	562807447	/nfs/dbraw/zinc/80/74/47/562807447.db2.gz	RQFVKESTPDNSQF-JUUUHTCISA-N	0	2	566.632	1.409	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754106	562807375	/nfs/dbraw/zinc/80/73/75/562807375.db2.gz	HYCVENHJHWGJDJ-SBPOKIJDSA-N	0	2	558.653	1.542	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000100754112	562807389	/nfs/dbraw/zinc/80/73/89/562807389.db2.gz	HYCVENHJHWGJDJ-XOTBRKJASA-N	0	2	558.653	1.542	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754119	562807412	/nfs/dbraw/zinc/80/74/12/562807412.db2.gz	HYCVENHJHWGJDJ-XYQFFVNOSA-N	0	2	558.653	1.542	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754126	562807371	/nfs/dbraw/zinc/80/73/71/562807371.db2.gz	HYCVENHJHWGJDJ-XGONBWKDSA-N	0	2	558.653	1.542	1	30		KDEFLN
CCCCCCSC[C@H]1c2cccc(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]21	ZINC000100754205	562807535	/nfs/dbraw/zinc/80/75/35/562807535.db2.gz	FNOFKXPIODZCGQ-XYQFFVNOSA-N	0	2	560.669	1.946	1	30		KDEFLN
CCCCCCSC[C@H]1c2cccc(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]21	ZINC000100754210	562807511	/nfs/dbraw/zinc/80/75/11/562807511.db2.gz	FNOFKXPIODZCGQ-XGONBWKDSA-N	0	2	560.669	1.946	1	30		KDEFLN
CCCCCCSC[C@H]1c2cccc(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]21	ZINC000100754212	562807495	/nfs/dbraw/zinc/80/74/95/562807495.db2.gz	FNOFKXPIODZCGQ-SBPOKIJDSA-N	0	2	560.669	1.946	1	30		KDEFLN
CCCCCCSC[C@H]1c2cccc(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]21	ZINC000100754215	562807523	/nfs/dbraw/zinc/80/75/23/562807523.db2.gz	FNOFKXPIODZCGQ-XOTBRKJASA-N	0	2	560.669	1.946	1	30		KDEFLN
CC(C)CCSC[C@H]1c2cccc(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]21	ZINC000100754216	562807477	/nfs/dbraw/zinc/80/74/77/562807477.db2.gz	ACIHDBXDAVSHPZ-SWOHQMPDSA-N	0	2	546.642	1.412	1	30		KDEFLN
CC(C)CCSC[C@H]1c2cccc(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]21	ZINC000100754219	562807470	/nfs/dbraw/zinc/80/74/70/562807470.db2.gz	ACIHDBXDAVSHPZ-UESCUMHFSA-N	0	2	546.642	1.412	1	30		KDEFLN
CC(C)CCSC[C@H]1c2cccc(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]21	ZINC000100754222	562807451	/nfs/dbraw/zinc/80/74/51/562807451.db2.gz	ACIHDBXDAVSHPZ-FZDVZKAVSA-N	0	2	546.642	1.412	1	30		KDEFLN
CC(C)CCSC[C@H]1c2cccc(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]21	ZINC000100754227	562807515	/nfs/dbraw/zinc/80/75/15/562807515.db2.gz	ACIHDBXDAVSHPZ-HBYADBGTSA-N	0	2	546.642	1.412	1	30		KDEFLN
CC(C)CSC[C@H]1c2cccc(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]21	ZINC000100754232	562807507	/nfs/dbraw/zinc/80/75/07/562807507.db2.gz	KZESLXRHSKLLBC-ABQFALFBSA-N	0	2	532.615	1.022	1	30		KDEFLN
CC(C)CSC[C@H]1c2cccc(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]21	ZINC000100754234	562807531	/nfs/dbraw/zinc/80/75/31/562807531.db2.gz	KZESLXRHSKLLBC-VAUOWGLBSA-N	0	2	532.615	1.022	1	30		KDEFLN
CC(C)CSC[C@H]1c2cccc(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]21	ZINC000100754242	562807462	/nfs/dbraw/zinc/80/74/62/562807462.db2.gz	KZESLXRHSKLLBC-XZFDCYQZSA-N	0	2	532.615	1.022	1	30		KDEFLN
CC(C)CSC[C@H]1c2cccc(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]21	ZINC000100754246	562807499	/nfs/dbraw/zinc/80/74/99/562807499.db2.gz	KZESLXRHSKLLBC-YVVISMRHSA-N	0	2	532.615	1.022	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000100754267	562807458	/nfs/dbraw/zinc/80/74/58/562807458.db2.gz	CDXAKQAOVGJCNF-FZDVZKAVSA-N	0	2	544.626	1.152	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000100754272	562807481	/nfs/dbraw/zinc/80/74/81/562807481.db2.gz	CDXAKQAOVGJCNF-HBYADBGTSA-N	0	2	544.626	1.152	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754275	562807549	/nfs/dbraw/zinc/80/75/49/562807549.db2.gz	CDXAKQAOVGJCNF-SWOHQMPDSA-N	0	2	544.626	1.152	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000100754277	562807519	/nfs/dbraw/zinc/80/75/19/562807519.db2.gz	CDXAKQAOVGJCNF-UESCUMHFSA-N	0	2	544.626	1.152	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@H]12	ZINC000100754304	562807626	/nfs/dbraw/zinc/80/76/26/562807626.db2.gz	JZEGWEVJSMZTCF-HQYMJWJWSA-N	0	2	532.615	1.008	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@H]12	ZINC000100754307	562807622	/nfs/dbraw/zinc/80/76/22/562807622.db2.gz	JZEGWEVJSMZTCF-DKTAAJHYSA-N	0	2	532.615	1.008	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@H]3[C@H](O)[C@@H]12	ZINC000100754313	562807648	/nfs/dbraw/zinc/80/76/48/562807648.db2.gz	JZEGWEVJSMZTCF-XOVGCWOJSA-N	0	2	532.615	1.008	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC(C)(C)C)[C@@H]3[C@H](O)[C@@H]12	ZINC000100754317	562807637	/nfs/dbraw/zinc/80/76/37/562807637.db2.gz	JZEGWEVJSMZTCF-ZBNMVKQBSA-N	0	2	532.615	1.008	1	30		KDEFLN
C[C@H]1c2ccc(-c3ccccc3)c(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]21	ZINC000100820807	562808115	/nfs/dbraw/zinc/80/81/15/562808115.db2.gz	XWZIKBSHYVYGPW-PYTLKIAHSA-N	0	2	520.538	1.319	1	30		KDEFLN
C[C@H]1c2ccc(-c3ccccc3)c(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]21	ZINC000100820808	562808106	/nfs/dbraw/zinc/80/81/06/562808106.db2.gz	XWZIKBSHYVYGPW-GMKQTANNSA-N	0	2	520.538	1.319	1	30		KDEFLN
C[C@H]1c2ccc(-c3ccccc3)c(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]21	ZINC000100820810	562808122	/nfs/dbraw/zinc/80/81/22/562808122.db2.gz	XWZIKBSHYVYGPW-AGUQABAASA-N	0	2	520.538	1.319	1	30		KDEFLN
C[C@H]1c2ccc(-c3ccccc3)c(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]21	ZINC000100820811	562808111	/nfs/dbraw/zinc/80/81/11/562808111.db2.gz	XWZIKBSHYVYGPW-SIOUMGEZSA-N	0	2	520.538	1.319	1	30		KDEFLN
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@@H]1C2	ZINC000101034551	562808821	/nfs/dbraw/zinc/80/88/21/562808821.db2.gz	DQRRRTXDNZWPEN-GDYXKLDKSA-N	0	2	590.633	1.591	1	30		KDEFLN
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3C[C@H]1C2	ZINC000101034552	562808792	/nfs/dbraw/zinc/80/87/92/562808792.db2.gz	DQRRRTXDNZWPEN-DVFXGFQMSA-N	0	2	590.633	1.591	1	30		KDEFLN
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000101034553	562808814	/nfs/dbraw/zinc/80/88/14/562808814.db2.gz	DQRRRTXDNZWPEN-JAUYKFLISA-N	0	2	590.633	1.591	1	30		KDEFLN
Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@H]1C2	ZINC000101034555	562808797	/nfs/dbraw/zinc/80/87/97/562808797.db2.gz	DQRRRTXDNZWPEN-RMXFXRDXSA-N	0	2	590.633	1.591	1	30		KDEFLN
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000102166244	562812784	/nfs/dbraw/zinc/81/27/84/562812784.db2.gz	OSDYLAHNHBLTQR-KZILNABDSA-N	0	2	596.681	1.939	1	30		KDEFLN
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000102166249	562812780	/nfs/dbraw/zinc/81/27/80/562812780.db2.gz	OSDYLAHNHBLTQR-UXWXPNOTSA-N	0	2	596.681	1.939	1	30		KDEFLN
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000102166255	562812758	/nfs/dbraw/zinc/81/27/58/562812758.db2.gz	OSDYLAHNHBLTQR-FZLYOREVSA-N	0	2	596.681	1.939	1	30		KDEFLN
CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000102166259	562812800	/nfs/dbraw/zinc/81/28/00/562812800.db2.gz	OSDYLAHNHBLTQR-PEQOZMLISA-N	0	2	596.681	1.939	1	30		KDEFLN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)OC4O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	ZINC000103177083	562815095	/nfs/dbraw/zinc/81/50/95/562815095.db2.gz	RSSKARHIVJZRLS-OYBKCDSQSA-N	0	2	572.607	1.963	1	30		KDEFLN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@@H]4O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	ZINC000103177083	562815094	/nfs/dbraw/zinc/81/50/94/562815094.db2.gz	RSSKARHIVJZRLS-OYBKCDSQSA-N	0	2	572.607	1.963	1	30		KDEFLN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)OC4O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	ZINC000103177085	562815127	/nfs/dbraw/zinc/81/51/27/562815127.db2.gz	RSSKARHIVJZRLS-PRKHLBMOSA-N	0	2	572.607	1.963	1	30		KDEFLN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CC(=O)O[C@H]4O)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	ZINC000103177085	562815126	/nfs/dbraw/zinc/81/51/26/562815126.db2.gz	RSSKARHIVJZRLS-PRKHLBMOSA-N	0	2	572.607	1.963	1	30		KDEFLN
C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]132	ZINC000103286798	562823850	/nfs/dbraw/zinc/82/38/50/562823850.db2.gz	QBKSPXLEBYOGMB-IFCFCYFMSA-N	0	2	528.554	1.899	1	30		KDEFLN
C=C1[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@H]3O[C@]132	ZINC000103286799	562823886	/nfs/dbraw/zinc/82/38/86/562823886.db2.gz	QBKSPXLEBYOGMB-HAPGUVSRSA-N	0	2	528.554	1.899	1	30		KDEFLN
COc1ccc(C=C(O)NC(=[NH2+])N[C@H](CC(C)C)C(=O)NCc2ccc(-c3nnn[n-]3)c(F)c2)cc1OC	ZINC000146240331	562838398	/nfs/dbraw/zinc/83/83/98/562838398.db2.gz	DXLIYVPHANGHIL-LJQANCHMSA-N	0	2	526.573	1.728	1	30		KDEFLN
COc1ccc2c(c1OC)O[C@H]1c3c(cc4c(c3-c3ccc(N)[nH+]c3)C#CC[C@]3(O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]3COC(=O)CC(=O)[O-])O4)OC[C@@H]21	ZINC000150354885	565203237	/nfs/dbraw/zinc/20/32/37/565203237.db2.gz	AYLPWUHMPSQIBS-STFDAFPISA-N	0	2	676.631	1.287	1	30	biogenic,in-vitro	KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@@H]12	ZINC000150577449	562845355	/nfs/dbraw/zinc/84/53/55/562845355.db2.gz	PRNVBFLAWFGYMZ-FFQYFHFASA-N	0	2	643.759	1.072	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@H]3[C@H](O)[C@H]12	ZINC000150577451	562845363	/nfs/dbraw/zinc/84/53/63/562845363.db2.gz	PRNVBFLAWFGYMZ-UZMPCLCSSA-N	0	2	643.759	1.072	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@@H]12	ZINC000150577454	562845359	/nfs/dbraw/zinc/84/53/59/562845359.db2.gz	PRNVBFLAWFGYMZ-PNFQANMCSA-N	0	2	643.759	1.072	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCOCC2)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSC4CCCC4)[C@@H]3[C@H](O)[C@H]12	ZINC000150577457	562845374	/nfs/dbraw/zinc/84/53/74/562845374.db2.gz	PRNVBFLAWFGYMZ-ZKQOWDABSA-N	0	2	643.759	1.072	1	30		KDEFLN
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(NCCCO)C4=O)NC(=O)C(C)=CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000169347207	562861923	/nfs/dbraw/zinc/86/19/23/562861923.db2.gz	KOTWCNRJZNFABA-XPJIABPWSA-N	0	2	782.840	1.943	1	30		KDEFLN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169368588	562864621	/nfs/dbraw/zinc/86/46/21/562864621.db2.gz	RHHCAYVLBNJYNS-VZBJLAIJSA-N	0	2	739.546	1.992	1	30		KDEFLN
Cc1c2nc3c(c2c(C)c2cn(C)ccc12)[C@@]1(O[C@@H]2[C@@H](CO)O[C@@H](n4ncc(=O)[nH]c4=O)[C@@H]2O1)C(=O)C=C3	ZINC000377819957	562896141	/nfs/dbraw/zinc/89/61/41/562896141.db2.gz	BDVRTVVRLUZAAH-CODWTVQDSA-N	0	2	517.498	1.123	1	30		KDEFLN
C[C@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2[N@H+]1C)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168080	562903095	/nfs/dbraw/zinc/90/30/95/562903095.db2.gz	JPWFFQIWLZDLMD-FQHKGJQBSA-N	0	2	622.597	1.826	1	30		KDEFLN
C[C@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2[N@@H+]1C)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168080	562903094	/nfs/dbraw/zinc/90/30/94/562903094.db2.gz	JPWFFQIWLZDLMD-FQHKGJQBSA-N	0	2	622.597	1.826	1	30		KDEFLN
C[C@@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2[N@H+]1C)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168081	562903079	/nfs/dbraw/zinc/90/30/79/562903079.db2.gz	JPWFFQIWLZDLMD-IGKZZZPXSA-N	0	2	622.597	1.826	1	30		KDEFLN
C[C@@H]1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2[N@@H+]1C)C[C@H]1C[C@H]2[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C1=C4[O-]	ZINC000473168081	562903078	/nfs/dbraw/zinc/90/30/78/562903078.db2.gz	JPWFFQIWLZDLMD-IGKZZZPXSA-N	0	2	622.597	1.826	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CC[N@H+]1C)CN5	ZINC000473170918	562903243	/nfs/dbraw/zinc/90/32/43/562903243.db2.gz	SRQRZRNQMGWSBV-ARYNXSFRSA-N	0	2	608.570	1.438	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CC[N@@H+]1C)CN5	ZINC000473170918	562903242	/nfs/dbraw/zinc/90/32/42/562903242.db2.gz	SRQRZRNQMGWSBV-ARYNXSFRSA-N	0	2	608.570	1.438	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1[N@H+](C)CC[C@@]1(C)CN5	ZINC000473172471	562903295	/nfs/dbraw/zinc/90/32/95/562903295.db2.gz	WWVJVHZBRCUSQX-JSVORNJZSA-N	0	2	556.591	1.068	1	30		KDEFLN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1[N@@H+](C)CC[C@@]1(C)CN5	ZINC000473172471	562903294	/nfs/dbraw/zinc/90/32/94/562903294.db2.gz	WWVJVHZBRCUSQX-JSVORNJZSA-N	0	2	556.591	1.068	1	30		KDEFLN