smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O	ZINC000000938099	551587406	/nfs/dbraw/zinc/58/74/06/551587406.db2.gz	DUPINOVPRNEXLX-VKHMYHEASA-N	-2	0	592.816	3.651	40	0		KHABRL
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O	ZINC000000938100	551587388	/nfs/dbraw/zinc/58/73/88/551587388.db2.gz	DUPINOVPRNEXLX-GSVOUGTGSA-N	-2	0	592.816	3.651	40	0		KHABRL
Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000001532925	561676641	/nfs/dbraw/zinc/67/66/41/561676641.db2.gz	MTCJRDKAPLOLHD-NTKDMRAZSA-N	-2	0	521.613	3.850	40	0		KHABRL
O=C(Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1)Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1	ZINC000001669817	551688536	/nfs/dbraw/zinc/68/85/36/551688536.db2.gz	XUMPVMRAPYSHRQ-UHFFFAOYSA-N	-2	0	504.498	3.542	40	0		KHABRL
O=C(Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)cc1)c1ccccc1	ZINC000001669825	551688658	/nfs/dbraw/zinc/68/86/58/551688658.db2.gz	PVSRXLWUYGGSML-UHFFFAOYSA-N	-2	0	542.547	3.543	40	0		KHABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(C)c(NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1	ZINC000003258794	552325011	/nfs/dbraw/zinc/32/50/11/552325011.db2.gz	HSOVQMWMZDZXPG-UHFFFAOYSA-N	-2	0	516.601	3.633	40	0		KHABRL
Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000003913925	561684465	/nfs/dbraw/zinc/68/44/65/561684465.db2.gz	MTCJRDKAPLOLHD-CYFREDJKSA-N	-2	0	521.613	3.850	40	0		KHABRL
Nc1ccc(NNc2c(NNc3ccccc3)ccc3cc(S(=O)(=O)[O-])ccc32)c(S(=O)(=O)[O-])c1	ZINC000004235238	552451212	/nfs/dbraw/zinc/45/12/12/552451212.db2.gz	SDGBNHCXBCSAJK-UHFFFAOYSA-N	-2	0	515.573	3.793	40	0		KHABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004262460	552454401	/nfs/dbraw/zinc/45/44/01/552454401.db2.gz	UXDPXZQHTDAXOZ-STOIETHLSA-N	-3	0	705.839	3.593	40	0	biogenic,in-vitro	KHABRL
O=C([O-])[C@H]1Cc2c3ccc(-c4ccc5c(c4)[nH]c4c5C[C@H](C(=O)[O-])N5C(=O)CC[C@H]45)cc3[nH]c2[C@H]2CCC(=O)N21	ZINC000004273441	552455639	/nfs/dbraw/zinc/45/56/39/552455639.db2.gz	SLJZXEUQNITRKF-MOUTVQLLSA-N	-2	0	538.560	3.662	40	0		KHABRL
O=C([O-])[C@H]1Cc2c3ccc(-c4ccc5c(c4)[nH]c4c5C[C@@H](C(=O)[O-])N5C(=O)CC[C@H]45)cc3[nH]c2[C@H]2CCC(=O)N21	ZINC000004273442	552455646	/nfs/dbraw/zinc/45/56/46/552455646.db2.gz	SLJZXEUQNITRKF-YCAMKHIRSA-N	-2	0	538.560	3.662	40	0		KHABRL
O=C([O-])[C@H]1Cc2c3ccc(-c4ccc5c(c4)[nH]c4c5C[C@H](C(=O)[O-])N5C(=O)CC[C@@H]45)cc3[nH]c2[C@H]2CCC(=O)N21	ZINC000004273443	552455660	/nfs/dbraw/zinc/45/56/60/552455660.db2.gz	SLJZXEUQNITRKF-UEQSERJNSA-N	-2	0	538.560	3.662	40	0		KHABRL
O=C([O-])[C@H]1Cc2c3ccc(-c4ccc5c(c4)[nH]c4c5C[C@@H](C(=O)[O-])N5C(=O)CC[C@@H]45)cc3[nH]c2[C@H]2CCC(=O)N21	ZINC000004273444	552455643	/nfs/dbraw/zinc/45/56/43/552455643.db2.gz	SLJZXEUQNITRKF-WAPCQROESA-N	-2	0	538.560	3.662	40	0		KHABRL
CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544593	552465464	/nfs/dbraw/zinc/46/54/64/552465464.db2.gz	UXDPXZQHTDAXOZ-QTXRUTMTSA-N	-3	0	705.839	3.593	40	0	in-man	KHABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544595	552465467	/nfs/dbraw/zinc/46/54/67/552465467.db2.gz	UXDPXZQHTDAXOZ-IJIULSJGSA-N	-3	0	705.839	3.593	40	0	in-man	KHABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544597	552465505	/nfs/dbraw/zinc/46/55/05/552465505.db2.gz	UXDPXZQHTDAXOZ-IMTNLAROSA-N	-3	0	705.839	3.593	40	0	in-man	KHABRL
CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004544599	552465496	/nfs/dbraw/zinc/46/54/96/552465496.db2.gz	UXDPXZQHTDAXOZ-NEWHGAANSA-N	-3	0	705.839	3.593	40	0	in-man	KHABRL
O=C([O-])c1cc(Cc2ccc(I)c(C(=O)[O-])c2)ccc1I	ZINC000004783379	552481920	/nfs/dbraw/zinc/48/19/20/552481920.db2.gz	BHIQUGJVLFJFJP-UHFFFAOYSA-N	-2	0	508.049	3.883	40	0		KHABRL
O=C([O-])c1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)[O-])cc31)c1cccc(O)c1C2=O	ZINC000006569123	552600953	/nfs/dbraw/zinc/60/09/53/552600953.db2.gz	JPMRHWLJLNKRTJ-FGZHOGPDSA-N	-2	0	538.464	3.958	40	0	biogenic,in-vitro	KHABRL
Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000013883234	561735496	/nfs/dbraw/zinc/73/54/96/561735496.db2.gz	MTCJRDKAPLOLHD-YADARESESA-N	-2	0	521.613	3.850	40	0		KHABRL
Cc1c(C)c2c(c(C)c1OS(=O)(=O)[O-])CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000013883235	561735488	/nfs/dbraw/zinc/73/54/88/561735488.db2.gz	MTCJRDKAPLOLHD-DVECYGJZSA-N	-2	0	521.613	3.850	40	0		KHABRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2)n1	ZINC000013948336	553497346	/nfs/dbraw/zinc/49/73/46/553497346.db2.gz	NMKZWBUHTXOAHF-UHFFFAOYSA-N	-2	0	503.425	3.519	40	0		KHABRL
O=C([O-])c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000016545223	553567686	/nfs/dbraw/zinc/56/76/86/553567686.db2.gz	OQRQEYXYKSGCSW-UHFFFAOYSA-N	-2	0	504.524	3.802	40	0		KHABRL
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1	ZINC000019934441	553635996	/nfs/dbraw/zinc/63/59/96/553635996.db2.gz	QDGSIPFIRHYSLU-UHFFFAOYSA-N	-2	0	508.581	3.936	40	0		KHABRL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1	ZINC000020492843	553666051	/nfs/dbraw/zinc/66/60/51/553666051.db2.gz	FWHDJIPEEVXBLE-UHFFFAOYSA-N	-2	0	508.581	3.936	40	0		KHABRL
O=C([O-])c1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)[O-])cc31)c1cccc(O)c1C2=O	ZINC000028642721	553843359	/nfs/dbraw/zinc/84/33/59/553843359.db2.gz	JPMRHWLJLNKRTJ-SZPZYZBQSA-N	-2	0	538.464	3.958	40	0	in-man,metabolite	KHABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000030725974	553855461	/nfs/dbraw/zinc/85/54/61/553855461.db2.gz	PYSODLWHFWCFLV-VJBFNVCUSA-N	-2	0	568.733	3.661	40	0	endogenous,in-man	KHABRL
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1	ZINC000030754651	553856482	/nfs/dbraw/zinc/85/64/82/553856482.db2.gz	DSVBHPUJUUXJMP-UHFFFAOYSA-N	-2	0	514.610	3.997	40	0		KHABRL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1	ZINC000030755713	553856586	/nfs/dbraw/zinc/85/65/86/553856586.db2.gz	KSGBNRGNTABOKJ-UHFFFAOYSA-N	-2	0	514.610	3.997	40	0		KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000031155002	291818645	/nfs/dbraw/zinc/81/86/45/291818645.db2.gz	QZGOQORSUIQVIR-ONPMWUKPSA-N	-2	0	515.603	3.573	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000031155007	291818606	/nfs/dbraw/zinc/81/86/06/291818606.db2.gz	QZGOQORSUIQVIR-ANCPPULHSA-N	-2	0	515.603	3.573	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000031155683	1066499404	/nfs/dbraw/zinc/49/94/04/1066499404.db2.gz	DGBKIUJNLUYFCB-PDERCTKMSA-N	-2	0	513.587	3.781	40	0	biogenic,in-vitro	KHABRL
C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000031168572	553861095	/nfs/dbraw/zinc/86/10/95/553861095.db2.gz	QZGOQORSUIQVIR-TZFLNSFFSA-N	-2	0	515.603	3.573	40	0	biogenic,in-vitro	KHABRL
C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000031168576	553861185	/nfs/dbraw/zinc/86/11/85/553861185.db2.gz	QZGOQORSUIQVIR-BPUOFSLQSA-N	-2	0	515.603	3.573	40	0	biogenic,in-vitro	KHABRL
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000035466056	554056295	/nfs/dbraw/zinc/05/62/95/554056295.db2.gz	FXPWZCUQBSEHTH-ALKVKYJPSA-N	-2	0	529.630	3.905	40	0	biogenic,in-vitro	KHABRL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c(Cl)c1Cl	ZINC000044904746	554309738	/nfs/dbraw/zinc/30/97/38/554309738.db2.gz	SMKVOHQPNRCGIU-UHFFFAOYSA-N	-2	0	503.389	3.702	40	0		KHABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000049899430	554326925	/nfs/dbraw/zinc/32/69/25/554326925.db2.gz	AXNXSFBKZQIMPF-ZZZTYRQWSA-N	-2	0	648.834	3.978	40	0	biogenic,in-vitro	KHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C	ZINC000059662997	554421021	/nfs/dbraw/zinc/42/10/21/554421021.db2.gz	GITWQMAQKZXVPJ-LUXHBGHRSA-N	-3	0	598.641	3.720	40	0		KHABRL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)cc2)n1	ZINC000059924019	554474657	/nfs/dbraw/zinc/47/46/57/554474657.db2.gz	XCCINOSWBJHJFD-UHFFFAOYSA-N	-2	0	537.623	3.947	40	0		KHABRL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000060018060	554488748	/nfs/dbraw/zinc/48/87/48/554488748.db2.gz	JQKZFBMPFCXNME-UHFFFAOYSA-N	-2	0	544.014	3.984	40	0		KHABRL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3)cc2)n1	ZINC000060028785	554495649	/nfs/dbraw/zinc/49/56/49/554495649.db2.gz	XQQIFFKXXRMGLV-UHFFFAOYSA-N	-2	0	529.625	3.700	40	0		KHABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](CCCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858085	554518199	/nfs/dbraw/zinc/51/81/99/554518199.db2.gz	OAAJIKJWVLPDPR-VVDZJJGOSA-N	-2	0	609.786	3.806	40	0	in-vitro	KHABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@H](CCCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858087	554518156	/nfs/dbraw/zinc/51/81/56/554518156.db2.gz	OAAJIKJWVLPDPR-KMWNDGEZSA-N	-2	0	609.786	3.806	40	0	in-vitro	KHABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](CCCCC(=O)[O-])SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858091	554518298	/nfs/dbraw/zinc/51/82/98/554518298.db2.gz	OAAJIKJWVLPDPR-UJSMEXTDSA-N	-2	0	609.786	3.806	40	0	in-vitro	KHABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@H](CCCCC(=O)[O-])SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858096	554518229	/nfs/dbraw/zinc/51/82/29/554518229.db2.gz	OAAJIKJWVLPDPR-HJRVHRTQSA-N	-2	0	609.786	3.806	40	0	in-vitro	KHABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000064858145	554518222	/nfs/dbraw/zinc/51/82/22/554518222.db2.gz	PYSODLWHFWCFLV-MUKKKGQZSA-N	-2	0	568.733	3.661	40	0	in-vitro	KHABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000064858147	554518242	/nfs/dbraw/zinc/51/82/42/554518242.db2.gz	PYSODLWHFWCFLV-PSHRDEIUSA-N	-2	0	568.733	3.661	40	0	in-vitro	KHABRL
CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000064858150	554518145	/nfs/dbraw/zinc/51/81/45/554518145.db2.gz	PYSODLWHFWCFLV-WHJHSMLNSA-N	-2	0	568.733	3.661	40	0	in-vitro	KHABRL
CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000067910953	554536461	/nfs/dbraw/zinc/53/64/61/554536461.db2.gz	GQCJWFPDXATUKS-SJHHVPJISA-N	-4	0	747.876	3.771	40	0	biogenic,in-man	KHABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000067910954	554536432	/nfs/dbraw/zinc/53/64/32/554536432.db2.gz	GQCJWFPDXATUKS-JOJPDIMWSA-N	-4	0	747.876	3.771	40	0	biogenic,in-man	KHABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000067910957	554536391	/nfs/dbraw/zinc/53/63/91/554536391.db2.gz	GQCJWFPDXATUKS-JZZROZIMSA-N	-4	0	747.876	3.771	40	0	biogenic,in-man	KHABRL
CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000067910959	554536451	/nfs/dbraw/zinc/53/64/51/554536451.db2.gz	GQCJWFPDXATUKS-UEEJDSGYSA-N	-4	0	747.876	3.771	40	0	biogenic,in-man	KHABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000067911191	554536661	/nfs/dbraw/zinc/53/66/61/554536661.db2.gz	UXDPXZQHTDAXOZ-CYCMICDFSA-N	-3	0	705.839	3.593	40	0	biogenic,in-vitro	KHABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000067911424	554536831	/nfs/dbraw/zinc/53/68/31/554536831.db2.gz	CPCRJSQNWHCGOP-STOIETHLSA-N	-3	0	705.839	3.593	40	0	biogenic,in-vitro	KHABRL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000067911426	554536835	/nfs/dbraw/zinc/53/68/35/554536835.db2.gz	CPCRJSQNWHCGOP-FWPUDPCBSA-N	-3	0	705.839	3.593	40	0	biogenic,in-vitro	KHABRL
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000067913308	1066882915	/nfs/dbraw/zinc/88/29/15/1066882915.db2.gz	CFAJIMXUZRPYDP-ZEZOLNGNSA-N	-2	0	634.807	3.732	40	0	biogenic,in-vitro	KHABRL
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2C1	ZINC000067913310	290696866	/nfs/dbraw/zinc/69/68/66/290696866.db2.gz	CFAJIMXUZRPYDP-HJTZGKAJSA-N	-2	0	634.807	3.732	40	0	biogenic,in-vitro	KHABRL
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000067913312	1066883021	/nfs/dbraw/zinc/88/30/21/1066883021.db2.gz	CFAJIMXUZRPYDP-FYDGYDPQSA-N	-2	0	634.807	3.732	40	0	biogenic,in-vitro	KHABRL
CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]2C1	ZINC000067913315	1066883032	/nfs/dbraw/zinc/88/30/32/1066883032.db2.gz	CFAJIMXUZRPYDP-CCEMJEOVSA-N	-2	0	634.807	3.732	40	0	biogenic,in-vitro	KHABRL
O=C([O-])c1ccccc1CN1CCN(Cc2ccccc2C(=O)[O-])CC[NH+](Cc2ccccc2C(=O)[O-])CC1	ZINC000068604304	553592595	/nfs/dbraw/zinc/59/25/95/553592595.db2.gz	XTHOXINFKKHRAH-UHFFFAOYSA-N	-2	0	531.609	3.601	40	0		KHABRL
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C2)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000072320285	291799067	/nfs/dbraw/zinc/79/90/67/291799067.db2.gz	FXPWZCUQBSEHTH-CZLAELBKSA-N	-2	0	529.630	3.905	40	0	biogenic,in-vitro	KHABRL
O=C([O-])c1c(I)c(I)c(I)c(I)c1C(=O)[O-]	ZINC000095703905	553708924	/nfs/dbraw/zinc/70/89/24/553708924.db2.gz	VDUYRWSXEFCNRN-UHFFFAOYSA-N	-2	0	669.716	3.501	40	0		KHABRL
CCOc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(OCC)c(C)c3)n2)cc1C	ZINC000096305751	553749127	/nfs/dbraw/zinc/74/91/27/553749127.db2.gz	DTRSARSTLNSQBG-UHFFFAOYSA-N	-2	0	505.618	4.097	40	0		KHABRL
O=C([O-])[C@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1	ZINC000100479542	554401516	/nfs/dbraw/zinc/40/15/16/554401516.db2.gz	BPPIEMLIAXQPKL-AWEZNQCLSA-N	-2	0	567.117	3.524	40	0		KHABRL
O=C([O-])[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CC2)CC1	ZINC000100949225	554536747	/nfs/dbraw/zinc/53/67/47/554536747.db2.gz	FBWMFNAPIRDKSF-NTJOPIAISA-N	-2	0	538.685	3.772	40	0		KHABRL
Cc1ccc(S(=O)(=O)[N-]C(=O)OCC2CCC(COC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000100959823	554542191	/nfs/dbraw/zinc/54/21/91/554542191.db2.gz	WOOFRPDQNZDDEC-UHFFFAOYSA-N	-2	0	538.644	3.640	40	0		KHABRL
O=C([O-])c1ccc(C(=O)c2ccc(C(=O)OCc3cccnc3)c(C(=O)[O-])c2)cc1C(=O)OCc1cccnc1	ZINC000100961371	554542469	/nfs/dbraw/zinc/54/24/69/554542469.db2.gz	LDFMFUHLCXCLCP-UHFFFAOYSA-N	-2	0	540.484	3.818	40	0		KHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C	ZINC000100998681	554551716	/nfs/dbraw/zinc/55/17/16/554551716.db2.gz	GITWQMAQKZXVPJ-MQNCWCGJSA-N	-3	0	598.641	3.720	40	0		KHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C	ZINC000100998683	554551745	/nfs/dbraw/zinc/55/17/45/554551745.db2.gz	GITWQMAQKZXVPJ-MWSYKCOMSA-N	-3	0	598.641	3.720	40	0		KHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C	ZINC000100998684	554551735	/nfs/dbraw/zinc/55/17/35/554551735.db2.gz	GITWQMAQKZXVPJ-VOKYQHOCSA-N	-3	0	598.641	3.720	40	0		KHABRL
O=C([O-])c1ccc(NS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000103622494	1066885875	/nfs/dbraw/zinc/88/58/75/1066885875.db2.gz	IAQDKWHOBLPWGZ-UHFFFAOYSA-N	-2	0	526.548	3.838	40	0		KHABRL
Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2	ZINC000106400778	571412495	/nfs/dbraw/zinc/41/24/95/571412495.db2.gz	JMGOORYWTOXUQE-IYTOZPSBSA-N	-2	0	572.537	3.732	40	0		KHABRL
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918337	571444697	/nfs/dbraw/zinc/44/46/97/571444697.db2.gz	RUEZRUSCFUKLOZ-BSXCMTNWSA-N	-2	0	512.536	3.861	40	0		KHABRL
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918338	571444681	/nfs/dbraw/zinc/44/46/81/571444681.db2.gz	RUEZRUSCFUKLOZ-DEUQAICHSA-N	-2	0	512.536	3.861	40	0		KHABRL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)cc2)n1	ZINC000139680335	571453382	/nfs/dbraw/zinc/45/33/82/571453382.db2.gz	CGZATACQEDHZDN-UHFFFAOYSA-N	-2	0	523.596	3.639	40	0		KHABRL
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2)cc1	ZINC000139722385	571453738	/nfs/dbraw/zinc/45/37/38/571453738.db2.gz	HDROZECZKRUOCJ-UHFFFAOYSA-N	-2	0	523.596	3.639	40	0		KHABRL
O=C([O-])c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(N4C(=O)c5ccc(C(=O)Nc6ccc(C(=O)[O-])c(C(=O)[O-])c6)cc5C4=O)n2)C3=O)cc1C(=O)[O-]	ZINC000150349392	571461386	/nfs/dbraw/zinc/46/13/86/571461386.db2.gz	MYVDCRPNKKXKEY-UHFFFAOYSA-N	-4	0	783.618	3.980	40	0		KHABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccccc1	ZINC000150350503	571461879	/nfs/dbraw/zinc/46/18/79/571461879.db2.gz	KQRALRPZXKVBRH-UHFFFAOYSA-N	-2	0	704.625	3.990	40	0		KHABRL
O=C([O-])c1cc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cc(C(=O)[O-])cc(C(=O)[O-])c5)cc4C3=O)cc2)cc(C(=O)[O-])c1	ZINC000150397525	571476870	/nfs/dbraw/zinc/47/68/70/571476870.db2.gz	HAKQPTUIXXRMLM-UHFFFAOYSA-N	-4	0	637.513	3.785	40	0		KHABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000150642778	574419399	/nfs/dbraw/zinc/41/93/99/574419399.db2.gz	GQCJWFPDXATUKS-NYKJAZORSA-N	-4	0	747.876	3.771	40	0	endogenous,in-man	KHABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000150664061	571528460	/nfs/dbraw/zinc/52/84/60/571528460.db2.gz	CFOIYOQEQJFMGC-XYIVDDOISA-N	-3	0	705.839	3.593	40	0	in-vitro	KHABRL
O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	ZINC000169332505	562859177	/nfs/dbraw/zinc/85/91/77/562859177.db2.gz	NNHYHQPZMITHQP-AATRIKPKSA-N	-6	0	872.846	3.856	40	0		KHABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000169727415	571559666	/nfs/dbraw/zinc/55/96/66/571559666.db2.gz	AXNXSFBKZQIMPF-WIOHGTJUSA-N	-2	0	648.834	3.978	40	0		KHABRL
O=C(Nc1ccc(/C=C\c2ccc(NC(=O)c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	ZINC000195767094	1066501941	/nfs/dbraw/zinc/50/19/41/1066501941.db2.gz	NNHYHQPZMITHQP-WAYWQWQTSA-N	-6	0	872.846	3.856	40	0		KHABRL
Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc2N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000200164494	571569181	/nfs/dbraw/zinc/56/91/81/571569181.db2.gz	UDCVOQKFOJLSID-UHFFFAOYSA-N	-4	0	691.671	3.787	40	0	in-vitro	KHABRL
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1	ZINC000215947846	571588958	/nfs/dbraw/zinc/58/89/58/571588958.db2.gz	LSQMKZOZGLCBTM-UHFFFAOYSA-N	-2	0	544.014	3.984	40	0		KHABRL
COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)c1	ZINC000215948143	571589033	/nfs/dbraw/zinc/58/90/33/571589033.db2.gz	NBCQNENGWVVSNN-UHFFFAOYSA-N	-2	0	540.019	3.782	40	0		KHABRL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000216003827	571591534	/nfs/dbraw/zinc/59/15/34/571591534.db2.gz	WZWPOTJQDMEHNQ-UHFFFAOYSA-N	-2	0	523.596	3.639	40	0		KHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C	ZINC000221965657	571604621	/nfs/dbraw/zinc/60/46/21/571604621.db2.gz	GITWQMAQKZXVPJ-YIIWZEITSA-N	-2	0	598.641	3.720	40	0		KHABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccc(S(=O)(=O)[O-])cc3)c2=O)C(=O)N(c2ccccc2)N=C1C	ZINC000221965779	571604526	/nfs/dbraw/zinc/60/45/26/571604526.db2.gz	GITWQMAQKZXVPJ-DIIXFEDBSA-N	-2	0	598.641	3.720	40	0		KHABRL
COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223738256	571535805	/nfs/dbraw/zinc/53/58/05/571535805.db2.gz	JKUAKPQVUZPUBD-VXKWHMMOSA-N	-2	0	509.540	3.664	40	0		KHABRL
COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223738310	571535856	/nfs/dbraw/zinc/53/58/56/571535856.db2.gz	JKUAKPQVUZPUBD-YADHBBJMSA-N	-2	0	509.540	3.664	40	0		KHABRL
COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223738347	571535887	/nfs/dbraw/zinc/53/58/87/571535887.db2.gz	JKUAKPQVUZPUBD-FCHUYYIVSA-N	-2	0	509.540	3.664	40	0		KHABRL
COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000223738394	571535863	/nfs/dbraw/zinc/53/58/63/571535863.db2.gz	JKUAKPQVUZPUBD-FGZHOGPDSA-N	-2	0	509.540	3.664	40	0		KHABRL
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](N2CCCC2=O)C2=C(C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C2)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000225413234	1066860103	/nfs/dbraw/zinc/86/01/03/1066860103.db2.gz	GEXAMWVSFSFCRE-FXJDDSIHSA-N	-2	0	582.694	3.881	40	0	biogenic,in-vitro	KHABRL
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](N2CCCC2=O)C2=C(C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C2)[C@@]2(C)CCCC(C)(C)[C@@H]12	ZINC000253369648	1066841853	/nfs/dbraw/zinc/84/18/53/1066841853.db2.gz	GEXAMWVSFSFCRE-JMJMQREYSA-N	-2	0	582.694	3.881	40	0	biogenic,in-vitro	KHABRL
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](N2CCCC2=O)C2=C(C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C2)[C@]2(C)CCCC(C)(C)[C@H]12	ZINC000253369649	1066841919	/nfs/dbraw/zinc/84/19/19/1066841919.db2.gz	GEXAMWVSFSFCRE-MHNKXESASA-N	-2	0	582.694	3.881	40	0	biogenic,in-vitro	KHABRL
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H](N2CCCC2=O)C2=C(C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C2)[C@]2(C)CCCC(C)(C)[C@@H]12	ZINC000253369650	1066841921	/nfs/dbraw/zinc/84/19/21/1066841921.db2.gz	GEXAMWVSFSFCRE-WHVSITPXSA-N	-2	0	582.694	3.881	40	0	biogenic,in-vitro	KHABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000253388259	574421181	/nfs/dbraw/zinc/42/11/81/574421181.db2.gz	GQCJWFPDXATUKS-MSYHBXMLSA-N	-4	0	747.876	3.771	40	0	endogenous,in-man	KHABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000253388260	574421178	/nfs/dbraw/zinc/42/11/78/574421178.db2.gz	GQCJWFPDXATUKS-TWSRFMGQSA-N	-4	0	747.876	3.771	40	0	endogenous,in-man	KHABRL
CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000253388261	574421179	/nfs/dbraw/zinc/42/11/79/574421179.db2.gz	GQCJWFPDXATUKS-ZZPXMDKOSA-N	-4	0	747.876	3.771	40	0	endogenous,in-man	KHABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C	ZINC000253389217	1066494443	/nfs/dbraw/zinc/49/44/43/1066494443.db2.gz	AXNXSFBKZQIMPF-SZYBMWNVSA-N	-2	0	648.834	3.978	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C	ZINC000253389218	291514384	/nfs/dbraw/zinc/51/43/84/291514384.db2.gz	AXNXSFBKZQIMPF-UWFMQAHXSA-N	-2	0	648.834	3.978	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000253389560	291514374	/nfs/dbraw/zinc/51/43/74/291514374.db2.gz	QZGOQORSUIQVIR-GRPRIESZSA-N	-2	0	515.603	3.573	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000253389561	291514381	/nfs/dbraw/zinc/51/43/81/291514381.db2.gz	QZGOQORSUIQVIR-KBKALLRUSA-N	-2	0	515.603	3.573	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000253389562	291514376	/nfs/dbraw/zinc/51/43/76/291514376.db2.gz	QZGOQORSUIQVIR-RFIKKELCSA-N	-2	0	515.603	3.573	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000253476374	1066842395	/nfs/dbraw/zinc/84/23/95/1066842395.db2.gz	DGBKIUJNLUYFCB-IEQFBBFJSA-N	-2	0	513.587	3.781	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1O)C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000253476375	1066842504	/nfs/dbraw/zinc/84/25/04/1066842504.db2.gz	DGBKIUJNLUYFCB-SSDRGHIGSA-N	-2	0	513.587	3.781	40	0	biogenic,in-vitro	KHABRL
C[C@@H]1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1O)C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2	ZINC000253476376	1066842477	/nfs/dbraw/zinc/84/24/77/1066842477.db2.gz	DGBKIUJNLUYFCB-XYJQKXAQSA-N	-2	0	513.587	3.781	40	0	biogenic,in-vitro	KHABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000257372302	572322296	/nfs/dbraw/zinc/32/22/96/572322296.db2.gz	CFOIYOQEQJFMGC-AHCFUJHNSA-N	-3	0	705.839	3.593	40	0	in-vitro	KHABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000257372303	572322300	/nfs/dbraw/zinc/32/23/00/572322300.db2.gz	CFOIYOQEQJFMGC-FMIVNYRTSA-N	-3	0	705.839	3.593	40	0	in-vitro	KHABRL
CCC[C@H](C)C[C@H](OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)[NH3+])OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000257372304	572322289	/nfs/dbraw/zinc/32/22/89/572322289.db2.gz	CFOIYOQEQJFMGC-UGOZDHGQSA-N	-3	0	705.839	3.593	40	0	in-vitro	KHABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888602	572141721	/nfs/dbraw/zinc/14/17/21/572141721.db2.gz	PYSODLWHFWCFLV-DJXLFWBGSA-N	-2	0	568.733	3.661	40	0		KHABRL
CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888603	572141574	/nfs/dbraw/zinc/14/15/74/572141574.db2.gz	PYSODLWHFWCFLV-FNBFIXCYSA-N	-2	0	568.733	3.661	40	0		KHABRL
CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888604	572141582	/nfs/dbraw/zinc/14/15/82/572141582.db2.gz	PYSODLWHFWCFLV-JHZTYSBOSA-N	-2	0	568.733	3.661	40	0		KHABRL
CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000299888605	572141700	/nfs/dbraw/zinc/14/17/00/572141700.db2.gz	PYSODLWHFWCFLV-MWNBIOEPSA-N	-2	0	568.733	3.661	40	0		KHABRL
O=C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NCCNc1cccc2c1cccc2S(=O)(=O)[O-]	ZINC000301055223	572143193	/nfs/dbraw/zinc/14/31/93/572143193.db2.gz	ZHXKVZRMHMFRBQ-HHHXNRCGSA-N	-2	0	603.653	3.997	40	0		KHABRL
CCc1nnc(S/C(=C\c2cc(I)c([O-])c(I)c2)C(=O)[O-])o1	ZINC000408631468	572287610	/nfs/dbraw/zinc/28/76/10/572287610.db2.gz	JINMDQLEFCPJAA-UITAMQMPSA-N	-2	0	544.108	3.765	40	0		KHABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C(=O)[O-])n[nH]2)c1	ZINC000408631806	572288050	/nfs/dbraw/zinc/28/80/50/572288050.db2.gz	GNPFNZCNEVWWSZ-FMQZQXMHSA-N	-2	0	613.386	3.783	40	0		KHABRL
CCCc1nc(SC(=Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])n[nH]1	ZINC000408632165	572288486	/nfs/dbraw/zinc/28/84/86/572288486.db2.gz	OIGDHTAOBYEZGI-POHAHGRESA-N	-2	0	557.151	3.890	40	0		KHABRL
Cc1nnc(S/C(=C\c2cc(I)c([O-])c(I)c2)C(=O)[O-])o1	ZINC000408632521	572288792	/nfs/dbraw/zinc/28/87/92/572288792.db2.gz	QSXYYZXUOGJGFK-WTKPLQERSA-N	-2	0	530.081	3.511	40	0		KHABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C(=O)[O-])n[nH]2)c1	ZINC000408633181	572289835	/nfs/dbraw/zinc/28/98/35/572289835.db2.gz	MBVWLCCWGYSHCI-UBKPWBPPSA-N	-2	0	536.360	3.933	40	0		KHABRL
COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(I)c1OCC(=O)[O-]	ZINC000408633325	572289931	/nfs/dbraw/zinc/28/99/31/572289931.db2.gz	JXLTWLIQWLQOGJ-NVNXTCNLSA-N	-2	0	526.308	3.857	40	0		KHABRL
Cc1ccc(NC(=O)N=c2[n-]nc(C(F)(F)F)s2)cc1NC(=O)N=c1[n-]nc(C(F)(F)F)s1	ZINC000408718014	1066555578	/nfs/dbraw/zinc/55/55/78/1066555578.db2.gz	BQTVHIYYJPKDBZ-UHFFFAOYSA-N	-2	0	512.421	3.867	40	0		KHABRL
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1	ZINC000409006980	1066658983	/nfs/dbraw/zinc/65/89/83/1066658983.db2.gz	LZKMLIGZDFDNCW-CBYYHRJHSA-N	-2	0	572.595	3.763	40	0		KHABRL
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C)cc1	ZINC000409006982	1066659029	/nfs/dbraw/zinc/65/90/29/1066659029.db2.gz	LZKMLIGZDFDNCW-PNZYDNNZSA-N	-2	0	572.595	3.763	40	0		KHABRL
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	ZINC000409008305	1066665331	/nfs/dbraw/zinc/66/53/31/1066665331.db2.gz	VOXLYWLESOSEAI-LMSRTUJASA-N	-2	0	602.621	3.853	40	0		KHABRL
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1	ZINC000409008306	1066665295	/nfs/dbraw/zinc/66/52/95/1066665295.db2.gz	VOXLYWLESOSEAI-RISWYLRJSA-N	-2	0	602.621	3.853	40	0		KHABRL
CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Br	ZINC000409066108	1066701426	/nfs/dbraw/zinc/70/14/26/1066701426.db2.gz	JYVCYXHMOCMGJW-UHFFFAOYSA-N	-2	0	634.372	3.735	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000409067469	1066709168	/nfs/dbraw/zinc/70/91/68/1066709168.db2.gz	QYJFTRZJFWZNJT-UHFFFAOYSA-N	-3	0	691.582	3.860	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	ZINC000409069279	1066707727	/nfs/dbraw/zinc/70/77/27/1066707727.db2.gz	CIXGFXOLQCFREI-UHFFFAOYSA-N	-2	0	704.625	3.908	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccccc1	ZINC000409071331	1066706343	/nfs/dbraw/zinc/70/63/43/1066706343.db2.gz	QQBAGPUDXVOFES-UHFFFAOYSA-N	-2	0	690.598	3.600	40	0		KHABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OC(C)C	ZINC000409071483	1066706608	/nfs/dbraw/zinc/70/66/08/1066706608.db2.gz	RPCBNNQHUKNDLS-UHFFFAOYSA-N	-2	0	613.556	3.760	40	0		KHABRL
CC[C@@H](C)Oc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409072168	1066705780	/nfs/dbraw/zinc/70/57/80/1066705780.db2.gz	MEINVNDFLWDRKK-LLVKDONJSA-N	-2	0	613.556	3.760	40	0		KHABRL
CC[C@H](C)Oc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409072171	1066705770	/nfs/dbraw/zinc/70/57/70/1066705770.db2.gz	MEINVNDFLWDRKK-NSHDSACASA-N	-2	0	613.556	3.760	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	ZINC000409072399	1066705947	/nfs/dbraw/zinc/70/59/47/1066705947.db2.gz	RUQBSYOMQJFVKU-UHFFFAOYSA-N	-2	0	708.588	3.739	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409075627	1066704747	/nfs/dbraw/zinc/70/47/47/1066704747.db2.gz	SMMKXBDUZBUCAP-UHFFFAOYSA-N	-3	0	691.582	3.860	40	0		KHABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OC(C)C	ZINC000409090363	1066718895	/nfs/dbraw/zinc/71/88/95/1066718895.db2.gz	PETBSYMCWZBATO-UHFFFAOYSA-N	-2	0	569.105	3.651	40	0		KHABRL
CC[C@@H](C)Oc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409097488	1066724436	/nfs/dbraw/zinc/72/44/36/1066724436.db2.gz	MKAINVYNAPOLMY-LLVKDONJSA-N	-2	0	569.105	3.651	40	0		KHABRL
CC[C@H](C)Oc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409097491	1066263323	/nfs/dbraw/zinc/26/33/23/1066263323.db2.gz	MKAINVYNAPOLMY-NSHDSACASA-N	-2	0	569.105	3.651	40	0		KHABRL
CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Cl	ZINC000409098655	1066723366	/nfs/dbraw/zinc/72/33/66/1066723366.db2.gz	JBVXERIAOXUWBU-UHFFFAOYSA-N	-2	0	545.470	3.517	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	ZINC000409103396	1066726742	/nfs/dbraw/zinc/72/67/42/1066726742.db2.gz	WJPALTLKPLKTIB-UHFFFAOYSA-N	-2	0	664.137	3.630	40	0		KHABRL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	ZINC000409104484	1066726308	/nfs/dbraw/zinc/72/63/08/1066726308.db2.gz	IZHPHGBZIUONET-UHFFFAOYSA-N	-2	0	660.174	3.881	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409105690	1066725302	/nfs/dbraw/zinc/72/53/02/1066725302.db2.gz	LQPAHLIHZVORGR-UHFFFAOYSA-N	-3	0	647.131	3.751	40	0		KHABRL
COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000409109013	1066730610	/nfs/dbraw/zinc/73/06/10/1066730610.db2.gz	ZNTOOSVHHYPWPQ-UHFFFAOYSA-N	-3	0	647.131	3.751	40	0		KHABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409122658	1066732914	/nfs/dbraw/zinc/73/29/14/1066732914.db2.gz	ARJRWXFNGGQTEE-LZYBPNLTSA-N	-2	0	522.329	3.856	40	0		KHABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409123110	1066732415	/nfs/dbraw/zinc/73/24/15/1066732415.db2.gz	DVJIEZVKGCAZPO-LZYBPNLTSA-N	-2	0	569.329	3.698	40	0		KHABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O	ZINC000409123227	1066732253	/nfs/dbraw/zinc/73/22/53/1066732253.db2.gz	AVINMLWWKPMAMH-LZYBPNLTSA-N	-2	0	539.303	3.689	40	0		KHABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000409132547	1066194821	/nfs/dbraw/zinc/19/48/21/1066194821.db2.gz	KLTGUNQWDJPOCN-LZYBPNLTSA-N	-2	0	522.329	3.856	40	0		KHABRL
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1cccc(C(=O)[O-])c1	ZINC000409144487	1066267821	/nfs/dbraw/zinc/26/78/21/1066267821.db2.gz	ODGDGUDRFWPIRL-LZYBPNLTSA-N	-2	0	569.329	3.698	40	0		KHABRL
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1	ZINC000409411131	1066835174	/nfs/dbraw/zinc/83/51/74/1066835174.db2.gz	CZKAZMYKLBEZNL-UHFFFAOYSA-N	-2	0	514.610	3.997	40	0		KHABRL
O=C([O-])c1cc(O)c2c(c1)[C@@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)[O-])cc31)c1cccc(O)c1C2=O	ZINC000409444132	562896581	/nfs/dbraw/zinc/89/65/81/562896581.db2.gz	JPMRHWLJLNKRTJ-VXKWHMMOSA-N	-2	0	538.464	3.958	40	0		KHABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000575426715	1066490796	/nfs/dbraw/zinc/49/07/96/1066490796.db2.gz	YVFGKPFXQHJRQZ-KYJUHHDHSA-N	-2	0	726.851	3.947	40	0		KHABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000575426716	1066490745	/nfs/dbraw/zinc/49/07/45/1066490745.db2.gz	YVFGKPFXQHJRQZ-LOYHVIPDSA-N	-2	0	726.851	3.947	40	0		KHABRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1N(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)[O-])ccc1C	ZINC000575426717	1066490813	/nfs/dbraw/zinc/49/08/13/1066490813.db2.gz	YVFGKPFXQHJRQZ-RNPORBBMSA-N	-2	0	726.851	3.947	40	0		KHABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC001549184092	1066877712	/nfs/dbraw/zinc/87/77/12/1066877712.db2.gz	AXNXSFBKZQIMPF-LGVXBQINSA-N	-2	0	648.834	3.978	40	0		KHABRL