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-])c1ccc2c(c1)C(=O)N(c1cc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc(C(F)(F)F)c1)C2=O	ZINC000000805415	551543442	/nfs/dbraw/zinc/54/34/42/551543442.db2.gz	BTYKFAXUVSVBIG-UHFFFAOYSA-N	-2	0	524.363	3.703	50	0		KHAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc3c1cccc3N1C(=O)c3ccc(C(=O)[O-])cc3C1=O)C2=O	ZINC000001233560	551629673	/nfs/dbraw/zinc/62/96/73/551629673.db2.gz	CENZTEQOYJUSBX-UHFFFAOYSA-N	-2	0	506.426	3.837	50	0		KHAARL
O=C(Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1	ZINC000001576968	551684967	/nfs/dbraw/zinc/68/49/67/551684967.db2.gz	PCGISRHGYLRXSR-UHFFFAOYSA-N	-2	0	504.498	3.542	50	0	in-vitro	KHAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O	ZINC000001620004	551686512	/nfs/dbraw/zinc/68/65/12/551686512.db2.gz	JVESSQOPBQIZIV-UHFFFAOYSA-N	-2	0	596.529	3.517	50	0		KHAARL
O=C([O-])c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C(=O)[O-])c4)C5=O)cc3C2=O)c1	ZINC000001750795	551692993	/nfs/dbraw/zinc/69/29/93/551692993.db2.gz	AZUQTTSAACIRJI-UHFFFAOYSA-N	-2	0	560.474	3.915	50	0		KHAARL
O=C([O-])c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)[O-])cc4)C5=O)cc3C2=O)cc1	ZINC000002027955	551736587	/nfs/dbraw/zinc/73/65/87/551736587.db2.gz	SZSLBMJOAGIDNE-UHFFFAOYSA-N	-2	0	560.474	3.915	50	0		KHAARL
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc([O-])c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1	ZINC000002116527	551769400	/nfs/dbraw/zinc/76/94/00/551769400.db2.gz	LHOWQEKIAXDDCQ-QFIPXVFZSA-N	-2	0	556.527	3.609	50	0	biogenic	KHAARL
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000002642957	552143559	/nfs/dbraw/zinc/14/35/59/552143559.db2.gz	CNHKEKQLZKPLOB-UHFFFAOYSA-N	-2	0	518.436	3.906	50	0		KHAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C)ccc1S(=O)(=O)Nc1ccc(C)cc1C	ZINC000002649893	552146114	/nfs/dbraw/zinc/14/61/14/552146114.db2.gz	XKBOMWDNTWGMQZ-UHFFFAOYSA-N	-2	0	504.586	3.920	50	0		KHAARL
CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1	ZINC000002655472	552148820	/nfs/dbraw/zinc/14/88/20/552148820.db2.gz	KSRWDFIONMJJHO-UHFFFAOYSA-N	-2	0	513.947	3.948	50	0		KHAARL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1	ZINC000002709445	552160705	/nfs/dbraw/zinc/16/07/05/552160705.db2.gz	UNFDBOIRZDBWMG-UHFFFAOYSA-N	-2	0	537.623	3.947	50	0		KHAARL
O=C([O-])c1ccc(CN2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(Cc4ccc(C(=O)[O-])cc4)C5=O)cc3C2=O)cc1	ZINC000002935797	552227217	/nfs/dbraw/zinc/22/72/17/552227217.db2.gz	BYEKFMSLISYOPN-UHFFFAOYSA-N	-2	0	588.528	3.906	50	0		KHAARL
COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccc(C(=O)[O-])cc4[n-]c3=S)cc2)cc1OC	ZINC000002973500	552245228	/nfs/dbraw/zinc/24/52/28/552245228.db2.gz	BPBNSQHEZUUSRY-UHFFFAOYSA-N	-2	0	519.579	3.795	50	0		KHAARL
O=C([O-])c1cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)[O-])c4)C5=O)cc3C2=O)ccc1O	ZINC000003099988	552288193	/nfs/dbraw/zinc/28/81/93/552288193.db2.gz	IPODATWEZCOUFS-UHFFFAOYSA-N	-2	0	564.462	3.762	50	0		KHAARL
O=C([O-])c1ccccc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)[O-])C4=O)cc2C1=O	ZINC000003142780	552295052	/nfs/dbraw/zinc/29/50/52/552295052.db2.gz	KQBXFXSFTTUBLR-UHFFFAOYSA-N	-2	0	560.474	3.915	50	0		KHAARL
O=C([O-])c1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)[O-])C4=O)cc2C1=O	ZINC000003142994	552295484	/nfs/dbraw/zinc/29/54/84/552295484.db2.gz	CFQGTALZBJJDRJ-UHFFFAOYSA-N	-2	0	596.529	3.517	50	0		KHAARL
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1	ZINC000003144297	552296651	/nfs/dbraw/zinc/29/66/51/552296651.db2.gz	FIPHJEILEYGAEP-UIOOFZCWSA-N	-2	0	538.560	3.501	50	0		KHAARL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1	ZINC000003144298	552296646	/nfs/dbraw/zinc/29/66/46/552296646.db2.gz	FIPHJEILEYGAEP-WMPKNSHKSA-N	-2	0	538.560	3.501	50	0		KHAARL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1	ZINC000003144300	552296637	/nfs/dbraw/zinc/29/66/37/552296637.db2.gz	FIPHJEILEYGAEP-CLJLJLNGSA-N	-2	0	538.560	3.501	50	0		KHAARL
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1	ZINC000003217823	552308429	/nfs/dbraw/zinc/30/84/29/552308429.db2.gz	HDIUYVLBADCUAP-UHFFFAOYSA-N	-2	0	553.622	3.648	50	0		KHAARL
COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1C	ZINC000003217931	552308617	/nfs/dbraw/zinc/30/86/17/552308617.db2.gz	FXHGLZGXPLBGHV-UHFFFAOYSA-N	-2	0	553.622	3.648	50	0		KHAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000003258652	552324775	/nfs/dbraw/zinc/32/47/75/552324775.db2.gz	VTKMVFWIFDVPNT-UHFFFAOYSA-N	-2	0	537.019	3.978	50	0		KHAARL
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000003284172	552336929	/nfs/dbraw/zinc/33/69/29/552336929.db2.gz	AYSHBHFQYGSQRV-UHFFFAOYSA-N	-2	0	541.449	3.856	50	0		KHAARL
O=S(=O)([N-]c1ccc(F)cc1S(=O)(=O)[N-]c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	ZINC000003316117	552353961	/nfs/dbraw/zinc/35/39/61/552353961.db2.gz	REQUZAAUWWXKIT-UHFFFAOYSA-N	-2	0	543.392	3.961	50	0		KHAARL
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1	ZINC000003356655	552369335	/nfs/dbraw/zinc/36/93/35/552369335.db2.gz	AVECTAYKORBXBN-UHFFFAOYSA-N	-2	0	516.395	3.746	50	0		KHAARL
CCOC(=O)c1sc2nc3c(SCC(=O)[O-])cc(C(=O)c4cc(F)ccc4[O-])cn3c(=O)c2c1C	ZINC000003426064	552384428	/nfs/dbraw/zinc/38/44/28/552384428.db2.gz	OIRPHUSVXRQJFQ-UHFFFAOYSA-N	-2	0	516.528	3.647	50	0		KHAARL
CC[C@@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)[O-]	ZINC000003875659	552421758	/nfs/dbraw/zinc/42/17/58/552421758.db2.gz	GOIQOQCNFWYSTQ-YFKPBYRVSA-N	-2	0	571.918	3.859	50	0	in-man	KHAARL
CC[C@H](Cc1c(I)cc(I)c([O-])c1I)C(=O)[O-]	ZINC000003875660	552421713	/nfs/dbraw/zinc/42/17/13/552421713.db2.gz	GOIQOQCNFWYSTQ-RXMQYKEDSA-N	-2	0	571.918	3.859	50	0	in-man	KHAARL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)cc2)n1	ZINC000003991832	552425275	/nfs/dbraw/zinc/42/52/75/552425275.db2.gz	PJKZGQKNJRLZDG-UHFFFAOYSA-N	-2	0	652.759	3.849	50	0		KHAARL
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCCC(=O)Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)cc2)no1	ZINC000003991848	552425268	/nfs/dbraw/zinc/42/52/68/552425268.db2.gz	OGBHOKPCTLWPJJ-UHFFFAOYSA-N	-2	0	602.651	3.629	50	0		KHAARL
CN1C(=O)c2ccc(C(=O)[O-])c3c(-c4ccc5c6c(ccc(C(=O)[O-])c46)C(=O)N(C)C5=O)ccc(c23)C1=O	ZINC000004016085	552427217	/nfs/dbraw/zinc/42/72/17/552427217.db2.gz	GIILMJRSARDEKR-UHFFFAOYSA-N	-2	0	508.442	3.508	50	0		KHAARL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cc(C(=O)[O-])cc(C(=O)[O-])c4)C5=O)cc3C2=O)c1	ZINC000004065213	552432113	/nfs/dbraw/zinc/43/21/13/552432113.db2.gz	WQYGJLQUPWBGBF-UHFFFAOYSA-N	-4	0	620.482	3.748	50	0		KHAARL
O=C([O-])c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)Nc4ccc(C(=O)[O-])c(C(=O)[O-])c4)c2)C3=O)cc1C(=O)[O-]	ZINC000004099622	552436719	/nfs/dbraw/zinc/43/67/19/552436719.db2.gz	SNBMBIZAHTVFEX-UHFFFAOYSA-N	-4	0	637.513	3.785	50	0		KHAARL
O=C([N-][C@H](O[C@@H]([N-]C(=O)C(F)(F)F)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(F)(F)F	ZINC000004552019	552466099	/nfs/dbraw/zinc/46/60/99/552466099.db2.gz	ZJSAKBLHFWGTJI-QWWZWVQMSA-N	-2	0	502.837	3.753	50	0		KHAARL
Cc1nccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5ccnc(C)n5)cc4)c3)cc2)n1	ZINC000008398012	552997985	/nfs/dbraw/zinc/99/79/85/552997985.db2.gz	MOINVCABXWUPEZ-UHFFFAOYSA-N	-2	0	658.722	3.990	50	0		KHAARL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5nccc(C)n5)cc4)c3)cc2)n1	ZINC000008432589	553026335	/nfs/dbraw/zinc/02/63/35/553026335.db2.gz	ATHNJOAGEYQYPH-UHFFFAOYSA-N	-2	0	658.722	3.990	50	0		KHAARL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1	ZINC000008576276	553078335	/nfs/dbraw/zinc/07/83/35/553078335.db2.gz	QGTXBBCMOHMTQW-UHFFFAOYSA-N	-2	0	537.623	3.947	50	0		KHAARL
O=C([O-])CNC(=O)c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000009193010	553218918	/nfs/dbraw/zinc/21/89/18/553218918.db2.gz	FBWTWRJVXPOUCF-UHFFFAOYSA-N	-2	0	511.947	3.642	50	0		KHAARL
O=C([N-][C@@H](O[C@H]([N-]C(=O)C(F)(F)F)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(F)(F)F	ZINC000012342732	553358848	/nfs/dbraw/zinc/35/88/48/553358848.db2.gz	ZJSAKBLHFWGTJI-IMJSIDKUSA-N	-2	0	502.837	3.753	50	0		KHAARL
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1	ZINC000012546656	553391883	/nfs/dbraw/zinc/39/18/83/553391883.db2.gz	VIGMBKUJBPVGAT-UHFFFAOYSA-N	-2	0	519.601	3.572	50	0		KHAARL
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	ZINC000012654171	553410372	/nfs/dbraw/zinc/41/03/72/553410372.db2.gz	RUEZRUSCFUKLOZ-RJIPSCKYSA-N	-2	0	512.536	3.861	50	0	biogenic	KHAARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000012661513	553412116	/nfs/dbraw/zinc/41/21/16/553412116.db2.gz	PUKMCTZYHAKDEA-JQTJFKPGSA-N	-2	0	517.619	3.645	50	0	biogenic	KHAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)c1OC	ZINC000013120412	553449398	/nfs/dbraw/zinc/44/93/98/553449398.db2.gz	WWAXYDKPPSCLML-OUKQBFOZSA-N	-2	0	510.568	3.575	50	0		KHAARL
O=C([O-])c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc(C(=O)[O-])c1	ZINC000013897082	553495068	/nfs/dbraw/zinc/49/50/68/553495068.db2.gz	ZQDZSQFNSZNCRN-UHFFFAOYSA-N	-2	0	509.268	3.898	50	0		KHAARL
O=C([N-][C@H](O[C@H]([N-]C(=O)C(F)(F)F)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(F)(F)F	ZINC000015636864	553533948	/nfs/dbraw/zinc/53/39/48/553533948.db2.gz	ZJSAKBLHFWGTJI-ZXZARUISSA-N	-2	0	502.837	3.753	50	0		KHAARL
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c1	ZINC000015940641	553543211	/nfs/dbraw/zinc/54/32/11/553543211.db2.gz	UXWOINIJVVABCO-UHFFFAOYSA-N	-2	0	504.586	3.920	50	0		KHAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1C	ZINC000015980760	553548615	/nfs/dbraw/zinc/54/86/15/553548615.db2.gz	QIIDKVSQIJICAP-UHFFFAOYSA-N	-2	0	504.586	3.920	50	0		KHAARL
O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)ccc2-3)cc1	ZINC000017376318	553594894	/nfs/dbraw/zinc/59/48/94/553594894.db2.gz	MQNYXWZTCHLBQC-UHFFFAOYSA-N	-2	0	578.580	3.896	50	0		KHAARL
CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4C(=O)[O-])C5=O)cc3C2=O)c(C(=O)[O-])c1	ZINC000029061052	553844316	/nfs/dbraw/zinc/84/43/16/553844316.db2.gz	NZZJZOMUSWCWIM-UHFFFAOYSA-N	-2	0	676.546	3.766	50	0		KHAARL
O=S(=O)([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)[O-]	ZINC000029492403	1066490158	/nfs/dbraw/zinc/49/01/58/1066490158.db2.gz	YSGHGLXQMSKOSR-VAWYXSNFSA-N	-2	0	650.734	3.952	50	0		KHAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)c1OC	ZINC000033499328	1066500443	/nfs/dbraw/zinc/50/04/43/1066500443.db2.gz	WWAXYDKPPSCLML-SEYXRHQNSA-N	-2	0	510.568	3.575	50	0		KHAARL
COc1cc([C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3oc2=O)ccc1OCC(=O)[O-]	ZINC000038139206	554259547	/nfs/dbraw/zinc/25/95/47/554259547.db2.gz	OJVARSAJUUDCES-AREMUKBSSA-N	-2	0	542.544	3.949	50	0		KHAARL
COc1cc([C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2c([O-])c3ccccc3oc2=O)ccc1OCC(=O)[O-]	ZINC000038139207	554259557	/nfs/dbraw/zinc/25/95/57/554259557.db2.gz	OJVARSAJUUDCES-SANMLTNESA-N	-2	0	542.544	3.949	50	0		KHAARL
O=S(=O)([O-])CCCP(CCCCP(CCCS(=O)(=O)[O-])c1ccccc1)c1ccccc1	ZINC000044831069	554303763	/nfs/dbraw/zinc/30/37/63/554303763.db2.gz	PXGJFMNOYRCWTM-UHFFFAOYSA-N	-2	0	518.574	3.937	50	0		KHAARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O	ZINC000059522505	554403770	/nfs/dbraw/zinc/40/37/70/554403770.db2.gz	SKDNUYINZSIXIW-UHFFFAOYSA-N	-2	0	575.489	3.937	50	0		KHAARL
COc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)ccc2c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000059627220	554415601	/nfs/dbraw/zinc/41/56/01/554415601.db2.gz	HUCWKFXZFQVNGY-UHFFFAOYSA-N	-3	0	556.574	3.846	50	0		KHAARL
CC(C)(C)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1	ZINC000059857964	554455333	/nfs/dbraw/zinc/45/53/33/554455333.db2.gz	GVGYQFMCTGGDRW-UHFFFAOYSA-N	-4	0	591.529	3.969	50	0		KHAARL
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1OC	ZINC000061935666	562703682	/nfs/dbraw/zinc/70/36/82/562703682.db2.gz	GADAJEPYXDDVCW-UHFFFAOYSA-N	-2	0	500.489	3.557	50	0		KHAARL
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)cc1	ZINC000070704687	553623587	/nfs/dbraw/zinc/62/35/87/553623587.db2.gz	DNFYWRMTBQKELJ-YRLRHBCXSA-N	-2	0	596.596	3.707	50	0	biogenic	KHAARL
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)cc1	ZINC000070704691	553623619	/nfs/dbraw/zinc/62/36/19/553623619.db2.gz	DNFYWRMTBQKELJ-AGJHTDJMSA-N	-2	0	596.596	3.707	50	0	biogenic	KHAARL
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N32)cc1	ZINC000070704976	553624297	/nfs/dbraw/zinc/62/42/97/553624297.db2.gz	SEANBJSWHAWGJC-WFIHMLKPSA-N	-2	0	566.570	3.617	50	0	biogenic	KHAARL
Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N32)cc1	ZINC000070704979	553624330	/nfs/dbraw/zinc/62/43/30/553624330.db2.gz	SEANBJSWHAWGJC-DPPGTGKWSA-N	-2	0	566.570	3.617	50	0	biogenic	KHAARL
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)c1	ZINC000070706216	553627473	/nfs/dbraw/zinc/62/74/73/553627473.db2.gz	UBFAOJIJLQJPFD-YRLRHBCXSA-N	-2	0	596.596	3.707	50	0	biogenic	KHAARL
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)c1	ZINC000070706220	553627467	/nfs/dbraw/zinc/62/74/67/553627467.db2.gz	UBFAOJIJLQJPFD-AGJHTDJMSA-N	-2	0	596.596	3.707	50	0	biogenic	KHAARL
Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000070706805	553628759	/nfs/dbraw/zinc/62/87/59/553628759.db2.gz	TXLGQPKGHNEHOT-RDPSFJRHSA-N	-2	0	561.056	3.647	50	0	biogenic	KHAARL
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)c1	ZINC000070706920	553629326	/nfs/dbraw/zinc/62/93/26/553629326.db2.gz	UBFAOJIJLQJPFD-FKIGELJASA-N	-2	0	596.596	3.707	50	0	biogenic	KHAARL
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)N32)c1	ZINC000070706925	553629337	/nfs/dbraw/zinc/62/93/37/553629337.db2.gz	UBFAOJIJLQJPFD-CRRLPVGBSA-N	-2	0	596.596	3.707	50	0	biogenic	KHAARL
O=C([O-])C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc(Cl)c3)N2C1=O)C(=O)[O-]	ZINC000070707116	553629973	/nfs/dbraw/zinc/62/99/73/553629973.db2.gz	FNXNDWCDMQMYDX-KJOQGJGQSA-N	-2	0	586.988	3.962	50	0	biogenic	KHAARL
O=C([O-])C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)[O-]	ZINC000070707119	553629978	/nfs/dbraw/zinc/62/99/78/553629978.db2.gz	FNXNDWCDMQMYDX-RZPFDVGOSA-N	-2	0	586.988	3.962	50	0	biogenic	KHAARL
O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NCCNc1cccc2c1cccc2S(=O)(=O)[O-]	ZINC000071788165	553637992	/nfs/dbraw/zinc/63/79/92/553637992.db2.gz	ZHXKVZRMHMFRBQ-MHZLTWQESA-N	-2	0	603.653	3.997	50	0		KHAARL
O=C([O-])c1ccc([C@H](CC(=O)N2CCOCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1	ZINC000096116188	553726783	/nfs/dbraw/zinc/72/67/83/553726783.db2.gz	GIZANYXPSNFTTP-FQEVSTJZSA-N	-2	0	515.518	3.950	50	0	biogenic	KHAARL
O=C([O-])c1ccc([C@@H](CC(=O)N2CCOCC2)c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1	ZINC000096116189	553726871	/nfs/dbraw/zinc/72/68/71/553726871.db2.gz	GIZANYXPSNFTTP-HXUWFJFHSA-N	-2	0	515.518	3.950	50	0	biogenic	KHAARL
COc1cc(OC)c(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cc1S(=O)(=O)[N-]c1ccc(C(C)=O)cc1	ZINC000097945613	553773368	/nfs/dbraw/zinc/77/33/68/553773368.db2.gz	ZAKYDHRNSARRKF-UHFFFAOYSA-N	-2	0	532.596	3.711	50	0		KHAARL
Cc1nccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccnc(C)n4)cc3)cc2)n1	ZINC000097949182	553800408	/nfs/dbraw/zinc/80/04/08/553800408.db2.gz	DVJOKCMHMLHYIX-UHFFFAOYSA-N	-2	0	658.722	3.990	50	0		KHAARL
O=S(=O)([N-]c1nccs1)c1ccc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)n2)cc1	ZINC000097967007	553912733	/nfs/dbraw/zinc/91/27/33/553912733.db2.gz	DKKKWXJYNNMIKL-UHFFFAOYSA-N	-2	0	622.139	4.527	50	0		KHAARL
COc1cc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(Br)c(OC)c3)n2)ccc1Br	ZINC000097977087	553974016	/nfs/dbraw/zinc/97/40/16/553974016.db2.gz	CFIIZMQMJOAJCX-UHFFFAOYSA-N	-2	0	607.302	4.225	50	0		KHAARL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1OC	ZINC000097980949	553991279	/nfs/dbraw/zinc/99/12/79/553991279.db2.gz	OPPNSTVAVAZRAV-XCVCLJGOSA-N	-2	0	638.120	3.893	50	0		KHAARL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cc(C(=O)[O-])cc(C(=O)[O-])c4)C5=O)cc3C2=O)c1	ZINC000097994389	554031523	/nfs/dbraw/zinc/03/15/23/554031523.db2.gz	IZHVGCNRRUDEHY-UHFFFAOYSA-N	-4	0	636.481	3.873	50	0		KHAARL
O=C([O-])c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)c2)C3=O)cc(C(=O)[O-])c1	ZINC000097994427	554031861	/nfs/dbraw/zinc/03/18/61/554031861.db2.gz	INYZUIUTNLEJHV-UHFFFAOYSA-N	-4	0	637.513	3.785	50	0		KHAARL
O=C([O-])c1cc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc3)cc2)cc(C(=O)[O-])c1	ZINC000098006814	554062474	/nfs/dbraw/zinc/06/24/74/554062474.db2.gz	FJMGGYKITXVDRZ-UHFFFAOYSA-N	-4	0	632.559	3.817	50	0		KHAARL
O=C([O-])c1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)[O-])c4)C5=O)cc3C2=O)ccc1O	ZINC000098023157	554120509	/nfs/dbraw/zinc/12/05/09/554120509.db2.gz	IREHTFVCUYMVEO-UHFFFAOYSA-N	-2	0	580.461	3.888	50	0		KHAARL
O=C([O-])c1ccc(C(=O)[O-])c2c(-c3ccc(C(=O)[O-])c4c(C(=O)[O-])ccc(C(=O)[O-])c34)ccc(C(=O)[O-])c12	ZINC000100740583	554462894	/nfs/dbraw/zinc/46/28/94/554462894.db2.gz	IJFYKLVYKPCCLM-UHFFFAOYSA-N	-6	0	518.386	3.849	50	0		KHAARL
COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)OC)c2cccc3c2c1NC3=O	ZINC000100841898	554489511	/nfs/dbraw/zinc/48/95/11/554489511.db2.gz	FYFIYFYVNUSQPE-UHFFFAOYSA-N	-2	0	595.611	3.580	50	0		KHAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)NC[C@]2(C)C[C@H](NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	ZINC000101086463	554580692	/nfs/dbraw/zinc/58/06/92/554580692.db2.gz	KIILCZVZZVRIKB-FQRUVTKNSA-N	-2	0	564.730	3.564	50	0		KHAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)NC[C@@]2(C)C[C@H](NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	ZINC000101086467	554580760	/nfs/dbraw/zinc/58/07/60/554580760.db2.gz	KIILCZVZZVRIKB-IBVKSMDESA-N	-2	0	564.730	3.564	50	0		KHAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)NC[C@]2(C)C[C@@H](NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	ZINC000101086470	554580736	/nfs/dbraw/zinc/58/07/36/554580736.db2.gz	KIILCZVZZVRIKB-RXFWQSSRSA-N	-2	0	564.730	3.564	50	0		KHAARL
Cc1ccc(S(=O)(=O)[N-]C(=O)NC[C@@]2(C)C[C@@H](NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1	ZINC000101086474	554580756	/nfs/dbraw/zinc/58/07/56/554580756.db2.gz	KIILCZVZZVRIKB-FNZWTVRRSA-N	-2	0	564.730	3.564	50	0		KHAARL
O=C(CSCCC(=O)ON1C(=O)CCC1=O)Nc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1	ZINC000101165992	554661010	/nfs/dbraw/zinc/66/10/10/554661010.db2.gz	CBYGNGZRFGVXDG-UHFFFAOYSA-N	-2	0	590.566	3.638	50	0		KHAARL
CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000101628384	554811393	/nfs/dbraw/zinc/81/13/93/554811393.db2.gz	HLNMSXIAUDYZHM-UHFFFAOYSA-N	-2	0	531.594	3.658	50	0		KHAARL
CC(C)(C)OC(=O)CN(CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-])CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000101781262	554838185	/nfs/dbraw/zinc/83/81/85/554838185.db2.gz	KRGXGKVOHWWKQE-ACHIHNKUSA-N	-2	0	629.707	3.950	50	0		KHAARL
CC(C)(C)OC(=O)CN(CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)[O-])CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000101781265	554838215	/nfs/dbraw/zinc/83/82/15/554838215.db2.gz	KRGXGKVOHWWKQE-MEKGRNQZSA-N	-2	0	629.707	3.950	50	0		KHAARL
CC(C)(C)OC(=O)CN(CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)[O-])CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000101781272	554838254	/nfs/dbraw/zinc/83/82/54/554838254.db2.gz	KRGXGKVOHWWKQE-ROJLCIKYSA-N	-2	0	629.707	3.950	50	0		KHAARL
O=C([O-])c1cc(N2CCN(c3ncccn3)CC2)nc2ccc([N-]S(=O)(=O)c3ccccc3Cl)cc21	ZINC000102314640	554911077	/nfs/dbraw/zinc/91/10/77/554911077.db2.gz	QBFYYFNSSJTBFH-UHFFFAOYSA-N	-2	0	524.990	3.504	50	0		KHAARL
O=C([O-])c1cc(N2CCN(c3ccccn3)CC2)nc2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc21	ZINC000102314708	554911028	/nfs/dbraw/zinc/91/10/28/554911028.db2.gz	PSRPEBBQHJZPPO-UHFFFAOYSA-N	-2	0	525.537	3.734	50	0		KHAARL
COc1cc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)ccc1OCc1ccccc1	ZINC000102611332	554981424	/nfs/dbraw/zinc/98/14/24/554981424.db2.gz	FBCZNYLUANSGQG-UHFFFAOYSA-N	-2	0	592.699	3.971	50	0		KHAARL
O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2S(=O)(=O)[N-]c2ccc(Br)cc2)cc1	ZINC000102837308	555080272	/nfs/dbraw/zinc/08/02/72/555080272.db2.gz	TWFUYKLLUPYMNZ-UHFFFAOYSA-N	-3	0	529.365	3.888	50	0		KHAARL
O=c1nc2n(c([O-])c1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000102875621	555105827	/nfs/dbraw/zinc/10/58/27/555105827.db2.gz	XVZJTLSCZQWQCJ-FQEVSTJZSA-N	-2	0	562.673	3.962	50	0		KHAARL
O=c1nc2n(c([O-])c1[C@H](c1ccc(OCc3ccccc3)cc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000102875623	555105930	/nfs/dbraw/zinc/10/59/30/555105930.db2.gz	XVZJTLSCZQWQCJ-HXUWFJFHSA-N	-2	0	562.673	3.962	50	0		KHAARL
O=C([O-])CCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(NC(=O)CCC(=O)[O-])c2)C3=O)c1	ZINC000105439303	571404800	/nfs/dbraw/zinc/40/48/00/571404800.db2.gz	BGKZGWACASASSI-UHFFFAOYSA-N	-2	0	545.504	3.886	50	0		KHAARL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000107399027	571420045	/nfs/dbraw/zinc/42/00/45/571420045.db2.gz	JGYSWLDORCEMJO-ACAGNQJTSA-N	-2	0	523.723	3.549	50	0		KHAARL
CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4cc(C(=O)[O-])ccc4C(=O)[O-])cc3)C2=O)cc1	ZINC000113480956	571438965	/nfs/dbraw/zinc/43/89/65/571438965.db2.gz	VAUSKJMJYZSLTM-QFIPXVFZSA-N	-2	0	562.556	3.936	50	0		KHAARL
CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)c4cc(C(=O)[O-])ccc4C(=O)[O-])cc3)C2=O)cc1	ZINC000113480959	571438999	/nfs/dbraw/zinc/43/89/99/571438999.db2.gz	VAUSKJMJYZSLTM-JOCHJYFZSA-N	-2	0	562.556	3.936	50	0		KHAARL
O=C([O-])c1cccc(CS(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)Cc4cccc(C(=O)[O-])c4)cc3)cc2)c1	ZINC000135669810	571448800	/nfs/dbraw/zinc/44/88/00/571448800.db2.gz	WEVADOOFLWATII-UHFFFAOYSA-N	-2	0	614.675	3.864	50	0		KHAARL
CC(=O)N(C(=O)c1ccccc1C(=O)[O-])N(C(=O)c1ccccc1Br)C(=O)c1ccccc1C(=O)[O-]	ZINC000136658091	571449606	/nfs/dbraw/zinc/44/96/06/571449606.db2.gz	FMDRAOBYPQHJBM-UHFFFAOYSA-N	-2	0	553.321	3.732	50	0		KHAARL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000150340587	571457844	/nfs/dbraw/zinc/45/78/44/571457844.db2.gz	OEVAAZFKVRJQQH-UXAYAQJLSA-N	-2	0	819.787	3.541	50	0		KHAARL
CCOC(=O)c1csc(-n2[n-]c(C(F)(F)F)c(C(c3csnn3)c3c(=O)n(-c4nc(C(=O)OCC)cs4)[n-]c3C(F)(F)F)c2=O)n1	ZINC000150346850	571460721	/nfs/dbraw/zinc/46/07/21/571460721.db2.gz	IXTCWXSEMHWKDK-UHFFFAOYSA-N	-2	0	710.620	3.980	50	0		KHAARL
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-]	ZINC000150353022	571462550	/nfs/dbraw/zinc/46/25/50/571462550.db2.gz	CPCRJSQNWHCGOP-ZYKBYZIHSA-N	-3	0	705.839	3.593	50	0	in-vitro	KHAARL
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-]	ZINC000150353025	571462544	/nfs/dbraw/zinc/46/25/44/571462544.db2.gz	CPCRJSQNWHCGOP-SOURRSHESA-N	-3	0	705.839	3.593	50	0	in-vitro	KHAARL
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-]	ZINC000150353026	571462495	/nfs/dbraw/zinc/46/24/95/571462495.db2.gz	CPCRJSQNWHCGOP-OWXYEIQMSA-N	-3	0	705.839	3.593	50	0	in-vitro	KHAARL
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-]	ZINC000150353028	571462621	/nfs/dbraw/zinc/46/26/21/571462621.db2.gz	CPCRJSQNWHCGOP-ZDDJVWAWSA-N	-3	0	705.839	3.593	50	0	in-vitro	KHAARL
O=C([O-])c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc(N3C(=O)c4ccccc4C3=O)c2)cc(C(=O)[O-])c1	ZINC000150411502	571483912	/nfs/dbraw/zinc/48/39/12/571483912.db2.gz	DGPDALIQSNWWSW-UHFFFAOYSA-N	-4	0	637.513	3.785	50	0		KHAARL
O=C(COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	ZINC000150481311	571512613	/nfs/dbraw/zinc/51/26/13/571512613.db2.gz	YAVMICYOVIIDNP-UHFFFAOYSA-N	-2	0	761.303	3.881	50	0		KHAARL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1OC	ZINC000150599620	1066494408	/nfs/dbraw/zinc/49/44/08/1066494408.db2.gz	OPPNSTVAVAZRAV-KMKOMSMNSA-N	-2	0	638.120	3.893	50	0		KHAARL
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-]	ZINC000150655636	574419412	/nfs/dbraw/zinc/41/94/12/574419412.db2.gz	UXDPXZQHTDAXOZ-NVDOBZNYSA-N	-3	0	705.839	3.593	50	0	endogenous,in-man	KHAARL
CCN(CC)c1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N(CC)CC)nc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCOCC2)n1	ZINC000198087831	1066319913	/nfs/dbraw/zinc/31/99/13/1066319913.db2.gz	GBORDDCHFBZYGE-MDZDMXLPSA-N	-2	0	840.990	3.573	50	0		KHAARL
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	ZINC000226327357	572135894	/nfs/dbraw/zinc/13/58/94/572135894.db2.gz	SLJZXEUQNITRKF-ZJZGAYNASA-N	-2	0	538.560	3.662	50	0		KHAARL
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	ZINC000226327366	572136019	/nfs/dbraw/zinc/13/60/19/572136019.db2.gz	SLJZXEUQNITRKF-NEWJYFPISA-N	-2	0	538.560	3.662	50	0		KHAARL
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	ZINC000245240764	572214074	/nfs/dbraw/zinc/21/40/74/572214074.db2.gz	SLJZXEUQNITRKF-KIHHCIJBSA-N	-2	0	538.560	3.662	50	0		KHAARL
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	ZINC000245240765	572214299	/nfs/dbraw/zinc/21/42/99/572214299.db2.gz	SLJZXEUQNITRKF-NVPYSNMXSA-N	-2	0	538.560	3.662	50	0		KHAARL
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@H]4C(=O)[O-])S3)[C@H](c3ccccc3)C2)cc1	ZINC000252501910	572261905	/nfs/dbraw/zinc/26/19/05/572261905.db2.gz	ULICAKPEEQBQDJ-VABKMULXSA-N	-2	0	520.611	3.700	50	0		KHAARL
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@@H]4C(=O)[O-])S3)[C@H](c3ccccc3)C2)cc1	ZINC000252501911	572261868	/nfs/dbraw/zinc/26/18/68/572261868.db2.gz	ULICAKPEEQBQDJ-VJBWXMMDSA-N	-2	0	520.611	3.700	50	0		KHAARL
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@@H]4C(=O)[O-])S3)[C@@H](c3ccccc3)C2)cc1	ZINC000252501912	572261879	/nfs/dbraw/zinc/26/18/79/572261879.db2.gz	ULICAKPEEQBQDJ-ZLNRFVROSA-N	-2	0	520.611	3.700	50	0		KHAARL
COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N4CCCC[C@H]4C(=O)[O-])S3)[C@@H](c3ccccc3)C2)cc1	ZINC000252501913	572261831	/nfs/dbraw/zinc/26/18/31/572261831.db2.gz	ULICAKPEEQBQDJ-ZRBLBEILSA-N	-2	0	520.611	3.700	50	0		KHAARL
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	ZINC000253499942	572293879	/nfs/dbraw/zinc/29/38/79/572293879.db2.gz	RUEZRUSCFUKLOZ-DMFVIFBCSA-N	-2	0	512.536	3.861	50	0		KHAARL
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	ZINC000253499943	572293884	/nfs/dbraw/zinc/29/38/84/572293884.db2.gz	RUEZRUSCFUKLOZ-MHFKKGHZSA-N	-2	0	512.536	3.861	50	0		KHAARL
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	ZINC000253499944	572293919	/nfs/dbraw/zinc/29/39/19/572293919.db2.gz	RUEZRUSCFUKLOZ-SATZIVDQSA-N	-2	0	512.536	3.861	50	0		KHAARL
CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1	ZINC000254486036	1066846940	/nfs/dbraw/zinc/84/69/40/1066846940.db2.gz	RHVOINFMJOSYDU-UHFFFAOYSA-N	-2	0	518.935	3.917	50	0		KHAARL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000254500942	1066847363	/nfs/dbraw/zinc/84/73/63/1066847363.db2.gz	NRZHSHQNTBJPTB-UHFFFAOYSA-N	-3	0	535.878	3.807	50	0		KHAARL
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-]	ZINC000256005524	574422002	/nfs/dbraw/zinc/42/20/02/574422002.db2.gz	UXDPXZQHTDAXOZ-GHIONQRKSA-N	-3	0	705.839	3.593	50	0	endogenous,in-man	KHAARL
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-]	ZINC000256005525	574422062	/nfs/dbraw/zinc/42/20/62/574422062.db2.gz	UXDPXZQHTDAXOZ-KYWTWJADSA-N	-3	0	705.839	3.593	50	0	endogenous,in-man	KHAARL
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-]	ZINC000256005526	574422061	/nfs/dbraw/zinc/42/20/61/574422061.db2.gz	UXDPXZQHTDAXOZ-OERDOUMASA-N	-3	0	705.839	3.593	50	0	endogenous,in-man	KHAARL
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(-c3ccccc3C(=O)[O-])o2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1	ZINC000524734120	1066205818	/nfs/dbraw/zinc/20/58/18/1066205818.db2.gz	ZDEZYTNYFYKMNV-DEOSSOPVSA-N	-2	0	556.575	3.543	50	0		KHAARL
Cc1c(C)[n+]([O-])c([C@H](c2ccc(-c3ccccc3C(=O)[O-])o2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1	ZINC000524734121	1066205929	/nfs/dbraw/zinc/20/59/29/1066205929.db2.gz	ZDEZYTNYFYKMNV-XMMPIXPASA-N	-2	0	556.575	3.543	50	0		KHAARL
Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1C(=O)[O-]	ZINC000958527412	1066841821	/nfs/dbraw/zinc/84/18/21/1066841821.db2.gz	HWOFDNHOEIRORJ-UHFFFAOYSA-N	-2	0	556.618	3.708	50	0		KHAARL