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(CCc1n[nH]c(=O)[nH]c1=O)Nc1n[nH]c2cc(Br)ccc21	ZINC000079482937	530914459	/nfs/dbraw/zinc/91/44/59/530914459.db2.gz	MAXNJLOYCGMDOJ-UHFFFAOYSA-N	0	2	379.174	0.668	50	0		GCAALN
COC(=O)c1sccc1S(=O)(=O)Nc1cccc(S(N)(=O)=O)c1N	ZINC000095464682	530919098	/nfs/dbraw/zinc/91/90/98/530919098.db2.gz	NUIQGKBQOKDPGM-UHFFFAOYSA-N	0	2	391.452	0.565	50	0		GCAALN
O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CC[NH+](CCO)CC1	ZINC000072404250	205344978	/nfs/dbraw/zinc/34/49/78/205344978.db2.gz	DXHNVECQRGXQAR-CYBMUJFWSA-N	0	2	379.413	0.055	50	0		GCAALN
O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CC[NH+](CCO)CC1	ZINC000072404249	205345815	/nfs/dbraw/zinc/34/58/15/205345815.db2.gz	DXHNVECQRGXQAR-ZDUSSCGKSA-N	0	2	379.413	0.055	50	0		GCAALN
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCC1=O	ZINC000095473934	211246951	/nfs/dbraw/zinc/24/69/51/211246951.db2.gz	GRXFJNQNLVNBSL-UHFFFAOYSA-N	0	2	398.828	0.953	50	0		GCAALN
CCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	ZINC000071769339	211060864	/nfs/dbraw/zinc/06/08/64/211060864.db2.gz	QLMXTBBDEDJJSY-OFQRWUPVSA-N	0	2	379.482	0.744	50	0		GCAALN
COC(=O)c1ccc(C[NH+]2CCN(C(=O)c3nn(C)cc3C(=O)[O-])CC2)cc1	ZINC000020616423	210353924	/nfs/dbraw/zinc/35/39/24/210353924.db2.gz	KSLILZDZPSPVRG-UHFFFAOYSA-N	0	2	386.408	0.863	50	0		GCAALN
COCC(=O)Nc1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)cc1C(=O)[O-]	ZINC000064589884	136157073	/nfs/dbraw/zinc/15/70/73/136157073.db2.gz	CCXQVQROOJJVSE-UHFFFAOYSA-N	0	2	378.429	0.180	50	0		GCAALN
O=S(=O)(Nc1cccnc1)c1ccccc1S(=O)(=O)N1CCOCC1	ZINC000408521164	534872013	/nfs/dbraw/zinc/87/20/13/534872013.db2.gz	KFBOTHILDYMXTB-UHFFFAOYSA-N	0	2	383.451	0.903	50	0		GCAALN
COC(=O)c1ccc(C[NH+]2CCN(C(=O)c3c(C(=O)[O-])cnn3C)CC2)cc1	ZINC000020616622	570272577	/nfs/dbraw/zinc/27/25/77/570272577.db2.gz	RRDQBTMECHANQV-UHFFFAOYSA-N	0	2	386.408	0.863	50	0		GCAALN
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccn1	ZINC000011906347	570445987	/nfs/dbraw/zinc/44/59/87/570445987.db2.gz	ANTYJDWJYCIPGB-UHFFFAOYSA-N	0	2	397.434	0.958	50	0		GCAALN
COC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000012372060	570647706	/nfs/dbraw/zinc/64/77/06/570647706.db2.gz	PYZKZMBTGBVPRR-UHFFFAOYSA-N	0	2	378.366	0.440	50	0		GCAALN
COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc1OC	ZINC000101765900	570830675	/nfs/dbraw/zinc/83/06/75/570830675.db2.gz	ZIGKEVDWZIUCIB-GFCCVEGCSA-N	0	2	388.380	0.494	50	0		GCAALN
COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2C(C)=O)cc1OC	ZINC000101765900	570830680	/nfs/dbraw/zinc/83/06/80/570830680.db2.gz	ZIGKEVDWZIUCIB-GFCCVEGCSA-N	0	2	388.380	0.494	50	0		GCAALN
CCCNC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1	ZINC000033259933	570868898	/nfs/dbraw/zinc/86/88/98/570868898.db2.gz	KDJKXBCVHYTKBZ-UHFFFAOYSA-N	0	2	398.485	0.405	50	0		GCAALN
Nc1nc(=S)[nH]c(O)c1C(c1cccnc1)c1c(N)[nH]c(=S)[nH]c1=O	ZINC000008450674	530124146	/nfs/dbraw/zinc/12/41/46/530124146.db2.gz	RLZZRFRUHAEDIG-UHFFFAOYSA-N	0	2	375.439	0.918	50	0		GCAALN
CS(=O)(=O)Nc1nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2s1	ZINC000013691426	530136061	/nfs/dbraw/zinc/13/60/61/530136061.db2.gz	SMCHAMDHOUWRSA-VIFPVBQESA-N	0	2	389.480	0.585	50	0		GCAALN
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C3CCOCC3)n[nH]2)c1	ZINC000474420460	530256039	/nfs/dbraw/zinc/25/60/39/530256039.db2.gz	FRHDTWXVRLRNOS-UHFFFAOYSA-N	0	2	386.455	0.752	50	0		GCAALN
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C3CCOCC3)[nH]n2)c1	ZINC000474420460	530256040	/nfs/dbraw/zinc/25/60/40/530256040.db2.gz	FRHDTWXVRLRNOS-UHFFFAOYSA-N	0	2	386.455	0.752	50	0		GCAALN
CS(=O)(=O)c1ccc(OCCCO)c(NS(=O)(=O)C[C@H]2CCCO2)c1	ZINC000585138488	530527064	/nfs/dbraw/zinc/52/70/64/530527064.db2.gz	VWGNDPYWBOXXPH-GFCCVEGCSA-N	0	2	393.483	0.772	50	0		GCAALN
O=C(NCCCn1cc[nH+]c1)c1cnc([O-])n(Cc2ccc3c(c2)OCO3)c1=O	ZINC000077099869	205031982	/nfs/dbraw/zinc/03/19/82/205031982.db2.gz	DOKXUOVRFOFUSK-UHFFFAOYSA-N	0	2	397.391	0.743	50	0		GCAALN
CCCn1nc(C(=O)[O-])c2c1CC[C@H]([NH+]1CCN(C(=O)c3nc[nH]n3)CC1)C2	ZINC000067540295	205248218	/nfs/dbraw/zinc/24/82/18/205248218.db2.gz	BTAPKSUURDKYKV-LBPRGKRZSA-N	0	2	387.444	0.425	50	0		GCAALN
CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)Cc3cc(=O)[nH][nH]c3=O)CC[C@H]21	ZINC000072447230	205353154	/nfs/dbraw/zinc/35/31/54/205353154.db2.gz	ADTGALASPSTSEY-DZGCQCFKSA-N	0	2	376.457	0.904	50	0		GCAALN
COc1cc(NS(=O)(=O)c2ccc(OCc3ncnn3C)cc2)ncn1	ZINC000095444308	211240243	/nfs/dbraw/zinc/24/02/43/211240243.db2.gz	SEFRMESCYXXRPL-UHFFFAOYSA-N	0	2	376.398	0.994	50	0		GCAALN
O=C(NCCc1n[nH]c(=O)[nH]1)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1	ZINC000091594130	211197323	/nfs/dbraw/zinc/19/73/23/211197323.db2.gz	XNFVALICRZDXHM-ZDUSSCGKSA-N	0	2	391.859	0.891	50	0		GCAALN
CC(C)(C)NC(=O)N1CCc2ccc(S(=O)(=O)Nc3nn[nH]n3)cc2C1	ZINC000077437576	211134611	/nfs/dbraw/zinc/13/46/11/211134611.db2.gz	DNJZFVVVEBKYFX-UHFFFAOYSA-N	0	2	379.446	0.867	50	0		GCAALN
O=C([O-])[C@H]1CC2(CN1C(=O)CCN1C(=O)COc3ccccc31)CC[NH2+]CC2	ZINC000072156961	136167074	/nfs/dbraw/zinc/16/70/74/136167074.db2.gz	SCLJJDRYKFXZQZ-OAHLLOKOSA-N	0	2	387.436	0.857	50	0		GCAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2CCOC[C@H](CO)C2)nc1N1CCOCC1	ZINC000096153599	136184631	/nfs/dbraw/zinc/18/46/31/136184631.db2.gz	RNIGKBKMJIPQKD-ZDUSSCGKSA-N	0	2	380.445	0.121	50	0		GCAALN
O=C([O-])c1cccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)c1	ZINC000000792504	526392967	/nfs/dbraw/zinc/39/29/67/526392967.db2.gz	UKGNNYRCRGSVKA-UHFFFAOYSA-N	0	2	386.412	0.987	50	0		GCAALN
CN1CC[NH+](CCOc2ccccc2CN2C[C@H]([NH+](C)C)C[C@H]2CO)CC1	ZINC000216229336	570297336	/nfs/dbraw/zinc/29/73/36/570297336.db2.gz	LABKWBWDBJCSKT-UXHICEINSA-N	0	2	376.545	0.810	50	0		GCAALN
CCN(Cc1ccccc1)C(=O)CNC(=O)CCNS(=O)(=O)C(F)(F)F	ZINC000078964452	570509988	/nfs/dbraw/zinc/50/99/88/570509988.db2.gz	NWOHEMQKPGZHFQ-UHFFFAOYSA-N	0	2	395.403	0.981	50	0		GCAALN
COc1cc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)ccc1O	ZINC000101455702	570823635	/nfs/dbraw/zinc/82/36/35/570823635.db2.gz	VWYALDNHDSDVQH-GFCCVEGCSA-N	0	2	388.380	0.201	50	0		GCAALN
O=C(NCCc1n[nH]c(=O)[nH]1)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1	ZINC000092081810	571044817	/nfs/dbraw/zinc/04/48/17/571044817.db2.gz	VKCMMSUIHBTQBL-LBPRGKRZSA-N	0	2	377.832	0.849	50	0		GCAALN
COCC(=O)N1CCC(Oc2ccc(C(=O)NCc3n[nH]c(=O)[nH]3)cc2)CC1	ZINC000095503538	571077521	/nfs/dbraw/zinc/07/75/21/571077521.db2.gz	YPSUKQCITVJQOK-UHFFFAOYSA-N	0	2	389.412	0.044	50	0		GCAALN
O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCC[C@H](CNC(=O)c2cccs2)C1	ZINC000095505793	571078554	/nfs/dbraw/zinc/07/85/54/571078554.db2.gz	YNBHYDLFWJLFEI-LLVKDONJSA-N	0	2	376.438	0.748	50	0		GCAALN
Cn1c(O)c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c(=O)n(C)c1=O	ZINC000101761663	530362319	/nfs/dbraw/zinc/36/23/19/530362319.db2.gz	ZCSYORJBMBAVNV-SNVBAGLBSA-N	0	2	379.214	0.991	50	0		GCAALN
CC(C)(O)CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000170598624	530632498	/nfs/dbraw/zinc/63/24/98/530632498.db2.gz	YYOYEXCMFXAJGJ-UHFFFAOYSA-N	0	2	391.496	0.993	50	0		GCAALN
CCn1ncc(NS(=O)(=O)c2cnn(C)c2C)c1C(=O)N1CCOCC1	ZINC000002804268	209388657	/nfs/dbraw/zinc/38/86/57/209388657.db2.gz	LJZCNBSEKZZWLA-UHFFFAOYSA-N	0	2	382.446	0.218	50	0		GCAALN
CS(=O)(=O)Nc1nc2ccc(C(=O)N[C@@H]3C=CS(=O)(=O)C3)cc2s1	ZINC000012324146	204397159	/nfs/dbraw/zinc/39/71/59/204397159.db2.gz	XBZIOSLJJQDJNG-SECBINFHSA-N	0	2	387.464	0.708	50	0		GCAALN
CCOCCn1c(=O)n(C[C@H](C)[NH+]2CCOCC2)c2cc(C(=O)[O-])cnc21	ZINC000055358734	205148113	/nfs/dbraw/zinc/14/81/13/205148113.db2.gz	ZCOJZJJEJOBLHJ-ZDUSSCGKSA-N	0	2	378.429	0.653	50	0		GCAALN
CC[C@@H](C(=O)N1CCc2c(c(C(=O)[O-])nn2CC2CC2)C1)[NH+]1CCOCC1	ZINC000067894636	205266272	/nfs/dbraw/zinc/26/62/72/205266272.db2.gz	FHHLKIONQODAAY-HNNXBMFYSA-N	0	2	376.457	0.987	50	0		GCAALN
C[NH+](C)Cc1cc2n(n1)CCN(C(=O)c1nn(-c3ccccc3)c(=O)cc1[O-])C2	ZINC000072435608	205351485	/nfs/dbraw/zinc/35/14/85/205351485.db2.gz	FNSHKMDTGMJDKH-UHFFFAOYSA-N	0	2	394.435	0.852	50	0		GCAALN
O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000097123637	211358682	/nfs/dbraw/zinc/35/86/82/211358682.db2.gz	GAJPZBJKMFTPCJ-UHFFFAOYSA-N	0	2	389.480	0.965	50	0		GCAALN
C[N@H+](CC(=O)N1CCC2(CN(CC(=O)[O-])C(=O)O2)CC1)Cc1cccnc1	ZINC000077300712	211129683	/nfs/dbraw/zinc/12/96/83/211129683.db2.gz	PLGSEJRAPHQVGN-UHFFFAOYSA-N	0	2	376.413	0.411	50	0		GCAALN
C[N@@H+](CC(=O)N1CCC2(CN(CC(=O)[O-])C(=O)O2)CC1)Cc1cccnc1	ZINC000077300712	211129686	/nfs/dbraw/zinc/12/96/86/211129686.db2.gz	PLGSEJRAPHQVGN-UHFFFAOYSA-N	0	2	376.413	0.411	50	0		GCAALN
Cc1cccc2c(=O)c(C(=O)N3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)c[nH]c12	ZINC000072410544	211114241	/nfs/dbraw/zinc/11/42/41/211114241.db2.gz	XNVHAAXIACZHKL-CABCVRRESA-N	0	2	375.450	0.390	50	0		GCAALN
CN1CCO[C@H](CNc2nc(N3CCOCC3)c(C(C)(C)C(=O)[O-])c[nH+]2)C1	ZINC000096135851	136184137	/nfs/dbraw/zinc/18/41/37/136184137.db2.gz	DNLHKPJPNQRPNG-CYBMUJFWSA-N	0	2	379.461	0.418	50	0		GCAALN
Cc1cc2ncc(C(=O)N3C[C@@H]4c5ccccc5OC[C@]4(CO)C3)c(=O)n2[nH]1	ZINC000102223910	570256630	/nfs/dbraw/zinc/25/66/30/570256630.db2.gz	XXQWKANRYLWQKO-FOIQADDNSA-N	0	2	380.404	0.942	50	0		GCAALN
Cn1cc[nH+]c1CN1CCN(C(=O)CC[C@]2(CCC(=O)[O-])CCC(=O)N2)CC1	ZINC000223167793	570447870	/nfs/dbraw/zinc/44/78/70/570447870.db2.gz	LVTRNAUPQHXUEJ-IBGZPJMESA-N	0	2	391.472	0.358	50	0		GCAALN
CCC(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)NC(=O)NC1=O	ZINC000101084595	570798003	/nfs/dbraw/zinc/79/80/03/570798003.db2.gz	JUEXFRGQARFZCE-AWEZNQCLSA-N	0	2	384.392	0.872	50	0		GCAALN
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc2c(c1)OCO2	ZINC000101766207	570830952	/nfs/dbraw/zinc/83/09/52/570830952.db2.gz	XIOAAZFGBUMPOH-NSHDSACASA-N	0	2	386.364	0.596	50	0		GCAALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc2c(c1)OCO2	ZINC000101766207	570830953	/nfs/dbraw/zinc/83/09/53/570830953.db2.gz	XIOAAZFGBUMPOH-NSHDSACASA-N	0	2	386.364	0.596	50	0		GCAALN
CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1cnc(Cn2cncn2)[nH]c1=O	ZINC000091474439	571009910	/nfs/dbraw/zinc/00/99/10/571009910.db2.gz	PGGYJNIRYUMVAK-UHFFFAOYSA-N	0	2	382.359	0.697	50	0		GCAALN
O=C([O-])c1ccc(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)nc1	ZINC000649463965	975422010	/nfs/dbraw/zinc/42/20/10/975422010.db2.gz	HALHCSXETYHJJK-UHFFFAOYSA-N	0	2	383.408	0.644	50	0		GCAALN
CCOC(=O)N1CCC(NC(=O)Cc2csc(NS(C)(=O)=O)n2)CC1	ZINC000013684020	530136432	/nfs/dbraw/zinc/13/64/32/530136432.db2.gz	VLIMEGLPVHNKSL-UHFFFAOYSA-N	0	2	390.487	0.794	50	0		GCAALN
O=C([O-])CNC(=O)C[NH+]1CCN(Cc2ccc(Br)cc2F)CC1	ZINC000238170268	530274122	/nfs/dbraw/zinc/27/41/22/530274122.db2.gz	ZQRUMTWRPBVLCN-UHFFFAOYSA-N	0	2	388.237	0.907	50	0		GCAALN
O=C(NCCO)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1	ZINC000004553694	204052108	/nfs/dbraw/zinc/05/21/08/204052108.db2.gz	DFOACADOIILTEY-NSHDSACASA-N	0	2	388.492	0.549	50	0		GCAALN
CS(=O)(=O)Nc1nc2ccc(C(=O)N[C@H]3C=CS(=O)(=O)C3)cc2s1	ZINC000012324145	204396927	/nfs/dbraw/zinc/39/69/27/204396927.db2.gz	XBZIOSLJJQDJNG-VIFPVBQESA-N	0	2	387.464	0.708	50	0		GCAALN
C[N@@H+]1CCN(Cc2cnc(NS(=O)(=O)c3ccccc3)nc2)C[C@@H]1C(=O)[O-]	ZINC000067714174	205256455	/nfs/dbraw/zinc/25/64/55/205256455.db2.gz	LARDJTJURATDCS-OAHLLOKOSA-N	0	2	391.453	0.478	50	0		GCAALN
C[N@H+]1CCN(Cc2cnc(NS(=O)(=O)c3ccccc3)nc2)C[C@@H]1C(=O)[O-]	ZINC000067714174	205256461	/nfs/dbraw/zinc/25/64/61/205256461.db2.gz	LARDJTJURATDCS-OAHLLOKOSA-N	0	2	391.453	0.478	50	0		GCAALN
Cc1nn(C)cc1S(=O)(=O)Nc1cnn(C)c1C(=O)Nc1cnn(C)c1C	ZINC000002804397	206212658	/nfs/dbraw/zinc/21/26/58/206212658.db2.gz	NFNVATSWEBLNMV-UHFFFAOYSA-N	0	2	392.445	0.557	50	0		GCAALN
O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1	ZINC000091626279	211198437	/nfs/dbraw/zinc/19/84/37/211198437.db2.gz	ILTZHDNGKDXSBS-GFCCVEGCSA-N	0	2	377.832	0.849	50	0		GCAALN
COCCNC(=O)C[NH+]1CCN(c2ccc(NC(C)=O)c(C(=O)[O-])c2)CC1	ZINC000064590022	136157154	/nfs/dbraw/zinc/15/71/54/136157154.db2.gz	YVYBMOMIMKATFP-UHFFFAOYSA-N	0	2	378.429	0.228	50	0		GCAALN
CC(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)N2CCOCC2)CC1	ZINC000032947225	570324197	/nfs/dbraw/zinc/32/41/97/570324197.db2.gz	IGTZQYQXWNGGSC-UHFFFAOYSA-N	0	2	390.440	0.324	50	0		GCAALN
Cc1c(NC(=O)c2c(NS(=O)(=O)c3cnn(C)c3C)cnn2C)cnn1C	ZINC000002804337	570517224	/nfs/dbraw/zinc/51/72/24/570517224.db2.gz	PMXGEUFSVKTWSF-UHFFFAOYSA-N	0	2	392.445	0.557	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@@H](c2c(O)[nH]c(=O)[nH]c2=O)[C@H]2CC=CCC2)n1CCO	ZINC000524734546	570771958	/nfs/dbraw/zinc/77/19/58/570771958.db2.gz	PTQODJUXHYLWLY-QWHCGFSZSA-N	0	2	376.413	0.153	50	0		GCAALN
CCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NCCOC)CC2)c(C(=O)[O-])c1	ZINC000033078782	570805456	/nfs/dbraw/zinc/80/54/56/570805456.db2.gz	BVFVBRAGYWGBSL-UHFFFAOYSA-N	0	2	392.456	0.618	50	0		GCAALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc2c(c1)OCO2	ZINC000101455884	570823471	/nfs/dbraw/zinc/82/34/71/570823471.db2.gz	HSNPWWLNEXSTKM-GFCCVEGCSA-N	0	2	386.364	0.216	50	0		GCAALN
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc2c(c1)OCO2	ZINC000101766213	570831410	/nfs/dbraw/zinc/83/14/10/570831410.db2.gz	XIOAAZFGBUMPOH-LLVKDONJSA-N	0	2	386.364	0.596	50	0		GCAALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1ccc2c(c1)OCO2	ZINC000101766213	570831412	/nfs/dbraw/zinc/83/14/12/570831412.db2.gz	XIOAAZFGBUMPOH-LLVKDONJSA-N	0	2	386.364	0.596	50	0		GCAALN
COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)c(OC)c1OC	ZINC000101761597	570832637	/nfs/dbraw/zinc/83/26/37/570832637.db2.gz	VNXMLMCTLLEEEQ-JTQLQIEISA-N	0	2	390.396	0.254	50	0		GCAALN
COc1ccc(CN2CC[N@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000091894860	571035210	/nfs/dbraw/zinc/03/52/10/571035210.db2.gz	VMECZSNPMUABOS-SJORKVTESA-N	0	2	382.482	0.762	50	0		GCAALN
COc1ccc(CN2CC[N@@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000091894860	571035211	/nfs/dbraw/zinc/03/52/11/571035211.db2.gz	VMECZSNPMUABOS-SJORKVTESA-N	0	2	382.482	0.762	50	0		GCAALN
Cc1[nH]ncc1CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1	ZINC000952991219	642060405	/nfs/dbraw/zinc/06/04/05/642060405.db2.gz	QMTUMJRNXYCVNF-UHFFFAOYSA-N	0	2	387.487	0.757	50	0		GCAALN
CS(=O)(=O)N1CCN(C(=O)Cc2csc(Nc3ncccn3)n2)CC1	ZINC000049029417	530462682	/nfs/dbraw/zinc/46/26/82/530462682.db2.gz	ROKRBRFVLFAOCM-UHFFFAOYSA-N	0	2	382.471	0.323	50	0		GCAALN
CCOC(=O)N1CCN(C(=O)Cc2csc(NS(C)(=O)=O)n2)CC1	ZINC000009421046	530988083	/nfs/dbraw/zinc/98/80/83/530988083.db2.gz	FSITTYBAIYNDIC-UHFFFAOYSA-N	0	2	376.460	0.358	50	0		GCAALN
O=S(=O)(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000097165302	531080749	/nfs/dbraw/zinc/08/07/49/531080749.db2.gz	JJNXSRNUXNKLPS-UHFFFAOYSA-N	0	2	383.451	0.903	50	0		GCAALN
COC(=O)c1cn([C@@H](Cc2ccccc2)c2n[nH]c(=O)[nH]2)cc2c(=O)[nH]nc1-2	ZINC000263587924	209224542	/nfs/dbraw/zinc/22/45/42/209224542.db2.gz	MWOPVPRZKHPNNA-ZDUSSCGKSA-N	0	2	380.364	0.706	50	0		GCAALN
COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1	ZINC000006267694	204172895	/nfs/dbraw/zinc/17/28/95/204172895.db2.gz	FUVKZIWQCYOBAD-UHFFFAOYSA-N	0	2	379.394	0.702	50	0		GCAALN
CS(=O)(=O)N1C[C@H]2C[N@H+](Cc3noc(C4CCCC4)n3)C[C@@]2(C(=O)[O-])C1	ZINC000096163794	211316442	/nfs/dbraw/zinc/31/64/42/211316442.db2.gz	OYEIAKHPZPOFQC-MLGOLLRUSA-N	0	2	384.458	0.505	50	0		GCAALN
CS(=O)(=O)N1C[C@H]2C[N@@H+](Cc3noc(C4CCCC4)n3)C[C@@]2(C(=O)[O-])C1	ZINC000096163794	211316445	/nfs/dbraw/zinc/31/64/45/211316445.db2.gz	OYEIAKHPZPOFQC-MLGOLLRUSA-N	0	2	384.458	0.505	50	0		GCAALN
O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1C(=O)CCCn1cnc2ccccc2c1=O	ZINC000096162629	211314816	/nfs/dbraw/zinc/31/48/16/211314816.db2.gz	SJQHFDVSPKMKQJ-INIZCTEOSA-N	0	2	381.392	0.938	50	0		GCAALN
O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1C(=O)CCCn1cnc2ccccc2c1=O	ZINC000096162629	211314819	/nfs/dbraw/zinc/31/48/19/211314819.db2.gz	SJQHFDVSPKMKQJ-INIZCTEOSA-N	0	2	381.392	0.938	50	0		GCAALN
CCCn1ncc(CN2CC[N@@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	ZINC000091873271	211209749	/nfs/dbraw/zinc/20/97/49/211209749.db2.gz	DBURFCHZLMVRCE-CVEARBPZSA-N	0	2	384.502	0.359	50	0		GCAALN
CCCn1ncc(CN2CC[N@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	ZINC000091873271	211209744	/nfs/dbraw/zinc/20/97/44/211209744.db2.gz	DBURFCHZLMVRCE-CVEARBPZSA-N	0	2	384.502	0.359	50	0		GCAALN
O=C([O-])C[N@@H+]1CCN(Cc2ccc3ccccc3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077537373	211138377	/nfs/dbraw/zinc/13/83/77/211138377.db2.gz	RRMGHGGEFGNDOY-DLBZAZTESA-N	0	2	375.450	0.603	50	0		GCAALN
O=C([O-])C[N@H+]1CCN(Cc2ccc3ccccc3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077537373	211138380	/nfs/dbraw/zinc/13/83/80/211138380.db2.gz	RRMGHGGEFGNDOY-DLBZAZTESA-N	0	2	375.450	0.603	50	0		GCAALN
O=C([O-])[C@@H]1CC2(CN1C(=O)CCN1C(=O)COc3ccccc31)CC[NH2+]CC2	ZINC000072156963	136166965	/nfs/dbraw/zinc/16/69/65/136166965.db2.gz	SCLJJDRYKFXZQZ-HNNXBMFYSA-N	0	2	387.436	0.857	50	0		GCAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2CCOC[C@@H](CO)C2)nc1N1CCOCC1	ZINC000096153600	136184639	/nfs/dbraw/zinc/18/46/39/136184639.db2.gz	RNIGKBKMJIPQKD-CYBMUJFWSA-N	0	2	380.445	0.121	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)cc2)c2c(O)n(C)c(=O)n(C)c2=O)n1C	ZINC000409415645	533823143	/nfs/dbraw/zinc/82/31/43/533823143.db2.gz	VJGNDVZCTIAAEO-CQSZACIVSA-N	0	2	386.408	0.779	50	0		GCAALN
CCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NCCOC)CC2)cc1C(=O)[O-]	ZINC000064589930	535333006	/nfs/dbraw/zinc/33/30/06/535333006.db2.gz	GNGFJNDUPPQQJV-UHFFFAOYSA-N	0	2	392.456	0.618	50	0		GCAALN
CCOc1ccc([C@H]2OC(Cc3n[nH]c(=O)[nH]c3=O)=NN2C(C)=O)cc1OC	ZINC000085587475	570244184	/nfs/dbraw/zinc/24/41/84/570244184.db2.gz	NVNOXZMFLPHUNF-MRXNPFEDSA-N	0	2	389.368	0.711	50	0		GCAALN
O=C(CCc1nc(-c2ccncc2)no1)N1CCc2c(=O)n(CCO)[nH]c2C1	ZINC000097572104	570246606	/nfs/dbraw/zinc/24/66/06/570246606.db2.gz	PYHLXSLCOQFUSV-UHFFFAOYSA-N	0	2	384.396	0.131	50	0		GCAALN
CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)[O-])CC1	ZINC000033253148	570403532	/nfs/dbraw/zinc/40/35/32/570403532.db2.gz	QYUHQVVNXCUKEP-UHFFFAOYSA-N	0	2	398.485	0.403	50	0		GCAALN
COC(=O)CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1	ZINC000058010931	570706901	/nfs/dbraw/zinc/70/69/01/570706901.db2.gz	ZZTNZDLDNVKKAF-UHFFFAOYSA-N	0	2	381.410	0.924	50	0		GCAALN
CCOc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1	ZINC000101456317	570824045	/nfs/dbraw/zinc/82/40/45/570824045.db2.gz	FRLGRYFFRVTWAJ-OAHLLOKOSA-N	0	2	386.408	0.886	50	0		GCAALN
COc1cc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc(OC)c1OC	ZINC000101761593	570832987	/nfs/dbraw/zinc/83/29/87/570832987.db2.gz	UREKIFGFSSVILH-SNVBAGLBSA-N	0	2	390.396	0.254	50	0		GCAALN
O=C([O-])CC[N@@H+]1CCN(Cc2nc3ccccc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000091997137	571039490	/nfs/dbraw/zinc/03/94/90/571039490.db2.gz	UJHBJONJTCOKAY-CABCVRRESA-N	0	2	378.454	0.321	50	0		GCAALN
O=C([O-])CC[N@H+]1CCN(Cc2nc3ccccc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000091997137	571039494	/nfs/dbraw/zinc/03/94/94/571039494.db2.gz	UJHBJONJTCOKAY-CABCVRRESA-N	0	2	378.454	0.321	50	0		GCAALN
C[C@@H](NS(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1)c1n[nH]c(=O)[nH]1	ZINC000095366243	571058321	/nfs/dbraw/zinc/05/83/21/571058321.db2.gz	JISKUQVJABQFSY-LLVKDONJSA-N	0	2	379.442	0.764	50	0		GCAALN
CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1	ZINC000004270179	1200166696	/nfs/dbraw/zinc/16/66/96/1200166696.db2.gz	JWSVVUWOOJTXJB-UHFFFAOYSA-N	0	2	381.410	0.370	50	0		GCAALN
CC(=O)N1CCN(C(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)CC1	ZINC000013730822	530136361	/nfs/dbraw/zinc/13/63/61/530136361.db2.gz	QAXJNDVODIIYSV-UHFFFAOYSA-N	0	2	382.467	0.972	50	0		GCAALN
Cc1n[nH]c(-n2cnnc2)c1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C	ZINC000096861590	211349563	/nfs/dbraw/zinc/34/95/63/211349563.db2.gz	BIXOSLXIRJDAAQ-UHFFFAOYSA-N	0	2	388.413	0.290	50	0		GCAALN
COCCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000097096747	211357557	/nfs/dbraw/zinc/35/75/57/211357557.db2.gz	URNXGHOOCOFBMX-UHFFFAOYSA-N	0	2	377.469	0.869	50	0		GCAALN
O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCC[C@@H](CNC(=O)c2cccs2)C1	ZINC000095505792	211257246	/nfs/dbraw/zinc/25/72/46/211257246.db2.gz	YNBHYDLFWJLFEI-NSHDSACASA-N	0	2	376.438	0.748	50	0		GCAALN
O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CC[NH+](CCO)CC1	ZINC000071279907	211042071	/nfs/dbraw/zinc/04/20/71/211042071.db2.gz	IQHYSKPVXLMYOE-CQSZACIVSA-N	0	2	393.440	0.097	50	0		GCAALN
O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CC[NH+](CCO)CC1	ZINC000071279906	211042416	/nfs/dbraw/zinc/04/24/16/211042416.db2.gz	IQHYSKPVXLMYOE-AWEZNQCLSA-N	0	2	393.440	0.097	50	0		GCAALN
CC[C@H](C(=O)N1CCc2c(c(C(=O)[O-])nn2CC2CC2)C1)[NH+]1CCOCC1	ZINC000067894637	211029770	/nfs/dbraw/zinc/02/97/70/211029770.db2.gz	FHHLKIONQODAAY-OAHLLOKOSA-N	0	2	376.457	0.987	50	0		GCAALN
COCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)C)CC2)cc1C(=O)[O-]	ZINC000064589864	136157102	/nfs/dbraw/zinc/15/71/02/136157102.db2.gz	GVIVFJVWNKKVNT-UHFFFAOYSA-N	0	2	392.456	0.616	50	0		GCAALN
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1O)N1CCc2nc[nH]c2C1	ZINC000096148582	570214386	/nfs/dbraw/zinc/21/43/86/570214386.db2.gz	KAXARVCXOMUVLT-UHFFFAOYSA-N	0	2	392.437	0.335	50	0		GCAALN
O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1C(=O)CCCn1cnc2ccccc2c1=O	ZINC000096162628	570217086	/nfs/dbraw/zinc/21/70/86/570217086.db2.gz	SJQHFDVSPKMKQJ-MRXNPFEDSA-N	0	2	381.392	0.938	50	0		GCAALN
O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1C(=O)CCCn1cnc2ccccc2c1=O	ZINC000096162628	570217087	/nfs/dbraw/zinc/21/70/87/570217087.db2.gz	SJQHFDVSPKMKQJ-MRXNPFEDSA-N	0	2	381.392	0.938	50	0		GCAALN
COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(C)=O)CC1	ZINC000032947221	570324293	/nfs/dbraw/zinc/32/42/93/570324293.db2.gz	RYGCLQLJFYVJCY-UHFFFAOYSA-N	0	2	378.429	0.228	50	0		GCAALN
Cc1ccccc1Cn1cc(C(=O)[O-])c(S(=O)(=O)N2CC[NH+](C)CC2)n1	ZINC000065240434	570744705	/nfs/dbraw/zinc/74/47/05/570744705.db2.gz	HNUGWPNUGRXXFZ-UHFFFAOYSA-N	0	2	378.454	0.874	50	0		GCAALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc2c(c1)OCO2	ZINC000101455883	570823704	/nfs/dbraw/zinc/82/37/04/570823704.db2.gz	HSNPWWLNEXSTKM-LBPRGKRZSA-N	0	2	386.364	0.216	50	0		GCAALN
COC(=O)c1cn([C@H](Cc2ccccc2)c2n[nH]c(=O)[nH]2)cc2c(=O)[nH]nc1-2	ZINC000263587923	570932193	/nfs/dbraw/zinc/93/21/93/570932193.db2.gz	MWOPVPRZKHPNNA-CYBMUJFWSA-N	0	2	380.364	0.706	50	0		GCAALN
Cn1c(O)c(C2=NN[C@H](c3ccc(Br)cc3)C2)c(=O)n(C)c1=O	ZINC000101761657	530362154	/nfs/dbraw/zinc/36/21/54/530362154.db2.gz	ZCSYORJBMBAVNV-JTQLQIEISA-N	0	2	379.214	0.991	50	0		GCAALN
O=C([O-])C[NH+]1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1	ZINC000238159945	530966007	/nfs/dbraw/zinc/96/60/07/530966007.db2.gz	GRMWPFRHKAXNSY-UHFFFAOYSA-N	0	2	391.287	0.925	50	0		GCAALN
Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)[nH]c1=O	ZINC000009440952	209829194	/nfs/dbraw/zinc/82/91/94/209829194.db2.gz	PNDZSXHXDSZWRE-UHFFFAOYSA-N	0	2	383.455	0.454	50	0		GCAALN
CC[NH+]1CCN(S(=O)(=O)c2cn(CC(=O)[O-])c(=O)c3ccccc32)CC1	ZINC000006438654	204178688	/nfs/dbraw/zinc/17/86/88/204178688.db2.gz	FALHOPYLMPUVHI-UHFFFAOYSA-N	0	2	379.438	0.412	50	0		GCAALN
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000008618179	204282626	/nfs/dbraw/zinc/28/26/26/204282626.db2.gz	FBCCBBUCFSPFJY-UHFFFAOYSA-N	0	2	376.437	0.983	50	0		GCAALN
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(-n2nnn(C)c2=O)cc1	ZINC000077100116	205032010	/nfs/dbraw/zinc/03/20/10/205032010.db2.gz	CDELBZRDSWXXPC-UHFFFAOYSA-N	0	2	395.422	0.615	50	0		GCAALN
O=C(c1ccc(NCc2n[nH]c(=O)[nH]2)nc1)N1CCCN(c2ncccn2)CC1	ZINC000067539848	205248306	/nfs/dbraw/zinc/24/83/06/205248306.db2.gz	IYBYRQXKELPUDP-UHFFFAOYSA-N	0	2	395.427	0.248	50	0		GCAALN
O=C([O-])[C@H](CC(=O)Nc1ccc2nsnc2c1)CN1CC[NH+](CCO)CC1	ZINC000079493811	205383475	/nfs/dbraw/zinc/38/34/75/205383475.db2.gz	DDMWPFKFDJPRGL-GFCCVEGCSA-N	0	2	393.469	0.331	50	0		GCAALN
CN1C(=O)C[C@@H](C(=O)[O-])C12CC[NH+](Cc1ccc(S(C)(=O)=O)cc1)CC2	ZINC000095382514	211231436	/nfs/dbraw/zinc/23/14/36/211231436.db2.gz	TXHHWFMAGFHRAG-HNNXBMFYSA-N	0	2	380.466	0.988	50	0		GCAALN
O=C([O-])C[N@@H+]1CCN(Cc2ccc(Cl)cc2F)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077439561	211133680	/nfs/dbraw/zinc/13/36/80/211133680.db2.gz	KGDONKDUKWZAAD-UONOGXRCSA-N	0	2	376.837	0.847	50	0		GCAALN
O=C([O-])C[N@H+]1CCN(Cc2ccc(Cl)cc2F)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077439561	211133684	/nfs/dbraw/zinc/13/36/84/211133684.db2.gz	KGDONKDUKWZAAD-UONOGXRCSA-N	0	2	376.837	0.847	50	0		GCAALN
Cn1ncc2c1nc(-c1cccnc1)nc2N1CCC2(CC1)NC(N)=NC2=O	ZINC000072150849	136166962	/nfs/dbraw/zinc/16/69/62/136166962.db2.gz	RQWLZLPPCPBFFA-UHFFFAOYSA-N	0	2	377.412	0.209	50	0		GCAALN
CN1CCO[C@@H](CNc2nc(N3CCOCC3)c(C(C)(C)C(=O)[O-])c[nH+]2)C1	ZINC000096135852	136184056	/nfs/dbraw/zinc/18/40/56/136184056.db2.gz	DNLHKPJPNQRPNG-ZDUSSCGKSA-N	0	2	379.461	0.418	50	0		GCAALN
CC(C)(C(=O)[O-])c1cnc(NCC[NH+]2CCOCC2)nc1N1CCOCC1	ZINC000096139319	136184357	/nfs/dbraw/zinc/18/43/57/136184357.db2.gz	JGJQTICBGGXZTP-UHFFFAOYSA-N	0	2	379.461	0.420	50	0		GCAALN
CC(=O)N[C@H]1CCN(c2nc(N3CCOCC3)c(C(C)(C)C(=O)[O-])c[nH+]2)C1	ZINC000096149101	534668894	/nfs/dbraw/zinc/66/88/94/534668894.db2.gz	SKFBYVUXSIIYRM-ZDUSSCGKSA-N	0	2	377.445	0.390	50	0		GCAALN
CCS(=O)(=O)Nc1ccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])cc1	ZINC000096149357	570215035	/nfs/dbraw/zinc/21/50/35/570215035.db2.gz	XKLORQKUKFAFKI-CQSZACIVSA-N	0	2	378.410	0.823	50	0		GCAALN
CCS(=O)(=O)Nc1ccc(C(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])cc1	ZINC000096149357	570215038	/nfs/dbraw/zinc/21/50/38/570215038.db2.gz	XKLORQKUKFAFKI-CQSZACIVSA-N	0	2	378.410	0.823	50	0		GCAALN
COCc1cc(=O)n2[nH]c(N3CCN(C(=O)CCc4ccccc4)CC3)nc2n1	ZINC000206650455	570645210	/nfs/dbraw/zinc/64/52/10/570645210.db2.gz	FXVVBTHJHFGUHI-UHFFFAOYSA-N	0	2	396.451	0.845	50	0		GCAALN
O=c1[nH]c(O)c([C@@H]2c3c(ccc4ccccc43)Oc3[nH]c(=O)[nH]c(=O)c32)c(=O)[nH]1	ZINC000004424578	570759736	/nfs/dbraw/zinc/75/97/36/570759736.db2.gz	AMBFQKFJAUCEPJ-NSHDSACASA-N	0	2	392.327	0.997	50	0		GCAALN
Cn1c(=O)n(C)c(-c2c(O)n(C)c(=O)n(C)c2=O)c1-c1ccc(Cl)cc1	ZINC000238900548	570812303	/nfs/dbraw/zinc/81/23/03/570812303.db2.gz	JMLAETZKWPWAFX-UHFFFAOYSA-N	0	2	376.800	0.814	50	0		GCAALN
CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1	ZINC000033259930	570868605	/nfs/dbraw/zinc/86/86/05/570868605.db2.gz	WPRRYWDLOIPPBC-UHFFFAOYSA-N	0	2	398.485	0.403	50	0		GCAALN
O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1	ZINC000091594128	571016780	/nfs/dbraw/zinc/01/67/80/571016780.db2.gz	XNFVALICRZDXHM-CYBMUJFWSA-N	0	2	391.859	0.891	50	0		GCAALN
COc1ccc(CCN2C[C@@H](C(=O)NCCc3n[nH]c(=O)[nH]3)CCC2=O)cc1	ZINC000091474062	205416712	/nfs/dbraw/zinc/41/67/12/205416712.db2.gz	KKVKTVMRZNQATF-AWEZNQCLSA-N	0	2	387.440	0.247	50	0		GCAALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1c[nH]c2ccccc21	ZINC000101455628	570823544	/nfs/dbraw/zinc/82/35/44/570823544.db2.gz	RQUSXRDQPXIGAO-OAHLLOKOSA-N	0	2	381.392	0.969	50	0		GCAALN
Cc1nn(C)cc1S(=O)(=O)Nc1ccc(N2CCOCC2)c2nonc21	ZINC000017077353	570938963	/nfs/dbraw/zinc/93/89/63/570938963.db2.gz	OIIACASYIIVKGA-UHFFFAOYSA-N	0	2	378.414	0.902	50	0		GCAALN
COc1ccc(CN2CC[N@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000091391333	571005797	/nfs/dbraw/zinc/00/57/97/571005797.db2.gz	VAZBUKXVIHFTBF-CVEARBPZSA-N	0	2	382.482	0.762	50	0		GCAALN
COc1ccc(CN2CC[N@@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000091391333	571005798	/nfs/dbraw/zinc/00/57/98/571005798.db2.gz	VAZBUKXVIHFTBF-CVEARBPZSA-N	0	2	382.482	0.762	50	0		GCAALN
CCOc1ccccc1CN1CC[N@H+](CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091604915	571017879	/nfs/dbraw/zinc/01/78/79/571017879.db2.gz	NKMJCGBFHNLPMO-CVEARBPZSA-N	0	2	382.482	0.843	50	0		GCAALN
CCOc1ccccc1CN1CC[N@@H+](CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091604915	571017883	/nfs/dbraw/zinc/01/78/83/571017883.db2.gz	NKMJCGBFHNLPMO-CVEARBPZSA-N	0	2	382.482	0.843	50	0		GCAALN
Nc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c2cc(C(=O)[O-])ccc2[nH+]1	ZINC000065397902	1201854830	/nfs/dbraw/zinc/85/48/30/1201854830.db2.gz	SWOXKBAPVUOJOV-UHFFFAOYSA-N	0	2	384.440	0.655	50	0		GCAALN
CC[C@@H](C)NC(=O)N1CCc2ccc(S(=O)(=O)Nc3nn[nH]n3)cc2C1	ZINC000077564869	208048929	/nfs/dbraw/zinc/04/89/29/208048929.db2.gz	WOSJHRZLTFINLL-SNVBAGLBSA-N	0	2	379.446	0.867	50	0		GCAALN
CN1CC2(CCN(C(=O)c3nn(-c4ccccc4)c(O)cc3=O)CC2)OC1=O	ZINC000072409224	208016642	/nfs/dbraw/zinc/01/66/42/208016642.db2.gz	MZYHLFFMMJBPRZ-UHFFFAOYSA-N	0	2	384.392	0.995	50	0		GCAALN
Cc1cc(=O)n2nc(CC(=O)N3CC[C@@](O)(C4CCOCC4)[C@H](C)C3)[nH]c2n1	ZINC000091547860	208124355	/nfs/dbraw/zinc/12/43/55/208124355.db2.gz	PKYJBDXDEPBZDQ-BLVKFPJESA-N	0	2	389.456	0.707	50	0		GCAALN
COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)cc1OC	ZINC000101765897	208397889	/nfs/dbraw/zinc/39/78/89/208397889.db2.gz	ZIGKEVDWZIUCIB-LBPRGKRZSA-N	0	2	388.380	0.494	50	0		GCAALN
COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2C(C)=O)cc1OC	ZINC000101765897	208397893	/nfs/dbraw/zinc/39/78/93/208397893.db2.gz	ZIGKEVDWZIUCIB-LBPRGKRZSA-N	0	2	388.380	0.494	50	0		GCAALN
COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)c(OC)c1OC	ZINC000101761601	208399119	/nfs/dbraw/zinc/39/91/19/208399119.db2.gz	VNXMLMCTLLEEEQ-SNVBAGLBSA-N	0	2	390.396	0.254	50	0		GCAALN
CNS(=O)(=O)c1ccccc1NS(=O)(=O)c1cnc2c(c1)c(C)nn2C	ZINC000095995685	222368669	/nfs/dbraw/zinc/36/86/69/222368669.db2.gz	BRRYNQARMWCZGA-UHFFFAOYSA-N	0	2	395.466	0.986	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)c2c(O)n(C)c(=O)n(C)c2=O)n1C	ZINC000409415644	533823506	/nfs/dbraw/zinc/82/35/06/533823506.db2.gz	VJGNDVZCTIAAEO-AWEZNQCLSA-N	0	2	386.408	0.779	50	0		GCAALN
CCc1cnc2c(c1S[C@H](C(C)=O)C(=O)N(C)C)c(=O)n(C)c(=O)n2C	ZINC000004942113	570377255	/nfs/dbraw/zinc/37/72/55/570377255.db2.gz	HERDSEYSHZCLFY-GFCCVEGCSA-N	0	2	378.454	0.333	50	0		GCAALN
CCc1cnc2c(c1S[C@@H](C(C)=O)C(=O)N(C)C)c(=O)n(C)c(=O)n2C	ZINC000004942112	570377395	/nfs/dbraw/zinc/37/73/95/570377395.db2.gz	HERDSEYSHZCLFY-LBPRGKRZSA-N	0	2	378.454	0.333	50	0		GCAALN
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1	ZINC000004917844	570540702	/nfs/dbraw/zinc/54/07/02/570540702.db2.gz	ULYAXBBUXZOZKJ-UHFFFAOYSA-N	0	2	388.405	0.909	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@H](c2c(O)[nH]c(=O)[nH]c2=O)C2CCCCC2)n1CCO	ZINC000524733148	570768075	/nfs/dbraw/zinc/76/80/75/570768075.db2.gz	ZCXBLOIHYMDCHR-ZDUSSCGKSA-N	0	2	378.429	0.377	50	0		GCAALN
COCCNC(=O)C[NH+]1CCN(c2ccc(NC(C)=O)cc2C(=O)[O-])CC1	ZINC000033078784	570805264	/nfs/dbraw/zinc/80/52/64/570805264.db2.gz	YITCZUQGVNGNFU-UHFFFAOYSA-N	0	2	378.429	0.228	50	0		GCAALN
CCOc1ccccc1[C@H]1CC(c2c(O)n(C)c(=O)n(C)c2=O)=NN1C(C)=O	ZINC000101456840	570824167	/nfs/dbraw/zinc/82/41/67/570824167.db2.gz	KXWPCJGGHNSSQJ-CQSZACIVSA-N	0	2	386.408	0.886	50	0		GCAALN
CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)cc1C(=O)[O-]	ZINC000033259916	570868840	/nfs/dbraw/zinc/86/88/40/570868840.db2.gz	XSQAOOJLIAVSEG-UHFFFAOYSA-N	0	2	398.485	0.357	50	0		GCAALN
COc1cc(C)ccc1CN1CC[N@H+](CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091350534	571004300	/nfs/dbraw/zinc/00/43/00/571004300.db2.gz	ZQIPKHPRPFNTBG-CVEARBPZSA-N	0	2	382.482	0.762	50	0		GCAALN
COc1cc(C)ccc1CN1CC[N@@H+](CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091350534	571004303	/nfs/dbraw/zinc/00/43/03/571004303.db2.gz	ZQIPKHPRPFNTBG-CVEARBPZSA-N	0	2	382.482	0.762	50	0		GCAALN
COCCCNC(=O)C[NH+]1CCN(c2ccc(NC(C)=O)cc2C(=O)[O-])CC1	ZINC000021716413	1199905276	/nfs/dbraw/zinc/90/52/76/1199905276.db2.gz	GIUTXUKFMBEIID-UHFFFAOYSA-N	0	2	392.456	0.618	50	0		GCAALN
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCc2n[nH]c(=O)[nH]2)c1	ZINC000072306794	530169348	/nfs/dbraw/zinc/16/93/48/530169348.db2.gz	GBWGUWSSQXIGDB-UHFFFAOYSA-N	0	2	387.849	0.364	50	0		GCAALN
Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](C)O)cc1	ZINC000568253237	530589982	/nfs/dbraw/zinc/58/99/82/530589982.db2.gz	JHXRXEXTLPAAMT-SECBINFHSA-N	0	2	388.471	0.486	50	0		GCAALN
CCc1[nH+]c(C)ccc1OCC(=O)N1CCC2(CC1)NC(=O)C[C@@H]2C(=O)[O-]	ZINC000095368090	208167561	/nfs/dbraw/zinc/16/75/61/208167561.db2.gz	QRDDXWWBSXPHRF-CYBMUJFWSA-N	0	2	375.425	0.913	50	0		GCAALN
Cc1ccc2nc(C[N@@H+]3C[C@@H]4CN(S(C)(=O)=O)C[C@]4(C(=O)[O-])C3)[nH]c2c1	ZINC000096136452	208268520	/nfs/dbraw/zinc/26/85/20/208268520.db2.gz	MOHRCXNJLYXXAB-SJKOYZFVSA-N	0	2	378.454	0.649	50	0		GCAALN
Cc1ccc2nc(C[N@H+]3C[C@@H]4CN(S(C)(=O)=O)C[C@]4(C(=O)[O-])C3)[nH]c2c1	ZINC000096136452	208268527	/nfs/dbraw/zinc/26/85/27/208268527.db2.gz	MOHRCXNJLYXXAB-SJKOYZFVSA-N	0	2	378.454	0.649	50	0		GCAALN
CCC(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1C(=O)NC(=O)NC1=O	ZINC000101084598	208385129	/nfs/dbraw/zinc/38/51/29/208385129.db2.gz	JUEXFRGQARFZCE-CQSZACIVSA-N	0	2	384.392	0.872	50	0		GCAALN
O=C(NCc1cccnc1N1CCOCC1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000040119063	132397499	/nfs/dbraw/zinc/39/74/99/132397499.db2.gz	OAPYFHNJBSOKRV-UHFFFAOYSA-N	0	2	382.380	0.185	50	0		GCAALN
O=C([O-])[C@H](CC(=O)Nc1cccc2nsnc21)CN1CC[NH+](CCO)CC1	ZINC000072402846	222253559	/nfs/dbraw/zinc/25/35/59/222253559.db2.gz	MCULSXGMRATYSU-GFCCVEGCSA-N	0	2	393.469	0.331	50	0		GCAALN
O=C([O-])C[N@@H+]1CCN(Cc2cc(F)ccc2Cl)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077358010	222279105	/nfs/dbraw/zinc/27/91/05/222279105.db2.gz	OYUALMDTDMEKPX-UONOGXRCSA-N	0	2	376.837	0.847	50	0		GCAALN
O=C([O-])C[N@H+]1CCN(Cc2cc(F)ccc2Cl)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077358010	222279109	/nfs/dbraw/zinc/27/91/09/222279109.db2.gz	OYUALMDTDMEKPX-UONOGXRCSA-N	0	2	376.837	0.847	50	0		GCAALN
CC[C@H](C)NC(=O)N1CCc2ccc(S(=O)(=O)Nc3nn[nH]n3)cc2C1	ZINC000077564873	222285186	/nfs/dbraw/zinc/28/51/86/222285186.db2.gz	WOSJHRZLTFINLL-JTQLQIEISA-N	0	2	379.446	0.867	50	0		GCAALN
CC(=O)NCCNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3	ZINC000002975302	570524958	/nfs/dbraw/zinc/52/49/58/570524958.db2.gz	NVMMGFJROCJNMG-UHFFFAOYSA-N	0	2	378.410	0.430	50	0		GCAALN
CCOCCn1c(=O)n(C[C@@H](C)[NH+]2CCOCC2)c2cc(C(=O)[O-])cnc21	ZINC000055358733	570692163	/nfs/dbraw/zinc/69/21/63/570692163.db2.gz	ZCOJZJJEJOBLHJ-CYBMUJFWSA-N	0	2	378.429	0.653	50	0		GCAALN
COc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)ccc1O	ZINC000101455699	570823726	/nfs/dbraw/zinc/82/37/26/570823726.db2.gz	VWYALDNHDSDVQH-LBPRGKRZSA-N	0	2	388.380	0.201	50	0		GCAALN
COCCn1c(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2[nH]c1=S	ZINC000003043642	1199980025	/nfs/dbraw/zinc/98/00/25/1199980025.db2.gz	PATMMNGDUQMSMM-UHFFFAOYSA-N	0	2	392.481	0.767	50	0		GCAALN
COc1ccc(F)cc1S(=O)(=O)Nc1ccc(-n2nnn(C)c2=O)cc1	ZINC000077100108	1201188272	/nfs/dbraw/zinc/18/82/72/1201188272.db2.gz	WCCRWUQNPZQBID-UHFFFAOYSA-N	0	2	379.373	0.915	50	0		GCAALN
CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)nc1	ZINC000584088619	530177577	/nfs/dbraw/zinc/17/75/77/530177577.db2.gz	YBNWIDJGAOPPCA-UHFFFAOYSA-N	0	2	384.439	0.232	50	0		GCAALN
O=S(=O)(Nc1ccncc1)c1ccccc1S(=O)(=O)N1CCOCC1	ZINC000277168065	530912689	/nfs/dbraw/zinc/91/26/89/530912689.db2.gz	UEEJLNQITYHPKN-UHFFFAOYSA-N	0	2	383.451	0.903	50	0		GCAALN
CCOC(=O)C1CCN(C(=O)Cc2csc(NS(C)(=O)=O)n2)CC1	ZINC000009421841	530988181	/nfs/dbraw/zinc/98/81/81/530988181.db2.gz	ILZCABOQRCXHBV-UHFFFAOYSA-N	0	2	375.472	0.859	50	0		GCAALN
O=S(=O)(Nc1ccccn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000095950219	531080505	/nfs/dbraw/zinc/08/05/05/531080505.db2.gz	KJXOVYOYPHWMGU-UHFFFAOYSA-N	0	2	383.451	0.903	50	0		GCAALN
CCCc1cnc2c(c1S[C@@H](C(C)=O)C(=O)N(C)C)c(=O)n(C)c(=O)n2C	ZINC000010216873	212238567	/nfs/dbraw/zinc/23/85/67/212238567.db2.gz	VJXUWBXZGGXXCE-ZDUSSCGKSA-N	0	2	392.481	0.723	50	0		GCAALN
CCCc1cnc2c(c1S[C@H](C(C)=O)C(=O)N(C)C)c(=O)n(C)c(=O)n2C	ZINC000010216876	206374111	/nfs/dbraw/zinc/37/41/11/206374111.db2.gz	VJXUWBXZGGXXCE-CYBMUJFWSA-N	0	2	392.481	0.723	50	0		GCAALN
CN(C)C(=O)N1CC[C@H]2CN(C(=O)c3nn(-c4ccccc4)c(O)cc3=O)C[C@H]21	ZINC000082097168	208079998	/nfs/dbraw/zinc/07/99/98/208079998.db2.gz	BGLUYUVEZGQMES-DZGCQCFKSA-N	0	2	397.435	0.766	50	0		GCAALN
O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1	ZINC000091626280	208129355	/nfs/dbraw/zinc/12/93/55/208129355.db2.gz	ILTZHDNGKDXSBS-LBPRGKRZSA-N	0	2	377.832	0.849	50	0		GCAALN
COc1ccc(CCN2C[C@H](C(=O)NCCc3n[nH]c(=O)[nH]3)CCC2=O)cc1	ZINC000091474060	208121288	/nfs/dbraw/zinc/12/12/88/208121288.db2.gz	KKVKTVMRZNQATF-CQSZACIVSA-N	0	2	387.440	0.247	50	0		GCAALN
O=C(Nc1cc(F)cc2c1NC(=O)CC2)N1CCc2c(=O)n(CCO)[nH]c2C1	ZINC000096180422	208285149	/nfs/dbraw/zinc/28/51/49/208285149.db2.gz	OERZCHZLILGFNX-UHFFFAOYSA-N	0	2	389.387	0.783	50	0		GCAALN
CS(=O)(=O)Nc1nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2s1	ZINC000013691425	221281886	/nfs/dbraw/zinc/28/18/86/221281886.db2.gz	SMCHAMDHOUWRSA-SECBINFHSA-N	0	2	389.480	0.585	50	0		GCAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2C[C@H]3CC[C@@H](C2)[C@H]3O)nc1N1CCOCC1	ZINC000102757181	136190353	/nfs/dbraw/zinc/19/03/53/136190353.db2.gz	MGCIJGNUUUKSGX-NHAGDIPZSA-N	0	2	376.457	0.883	50	0		GCAALN
Cc1ccc(OCCN2CC[N@H+](CC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000077439588	222281634	/nfs/dbraw/zinc/28/16/34/222281634.db2.gz	WWJMQCHYULVBEP-DLBZAZTESA-N	0	2	382.482	0.550	50	0		GCAALN
Cc1ccc(OCCN2CC[N@@H+](CC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000077439588	222281635	/nfs/dbraw/zinc/28/16/35/222281635.db2.gz	WWJMQCHYULVBEP-DLBZAZTESA-N	0	2	382.482	0.550	50	0		GCAALN
Cc1nc(-n2cccn2)cc(N2C[C@H]3C(=O)N(CC4CC4)C[C@@]3(C(=O)[O-])C2)[nH+]1	ZINC000077505229	222284980	/nfs/dbraw/zinc/28/49/80/222284980.db2.gz	XPFRIVBIRYEDDC-LIRRHRJNSA-N	0	2	382.424	0.730	50	0		GCAALN
COCCCNC(=O)C[NH+]1CCN(c2ccc(NC(C)=O)c(C(=O)[O-])c2)CC1	ZINC000064590021	536568651	/nfs/dbraw/zinc/56/86/51/536568651.db2.gz	MOZBLQKUNCZGQY-UHFFFAOYSA-N	0	2	392.456	0.618	50	0		GCAALN
O=c1[nH]c(O)c([C@H]2c3c(ccc4ccccc43)Oc3[nH]c(=O)[nH]c(=O)c32)c(=O)[nH]1	ZINC000004424575	570759655	/nfs/dbraw/zinc/75/96/55/570759655.db2.gz	AMBFQKFJAUCEPJ-LLVKDONJSA-N	0	2	392.327	0.997	50	0		GCAALN
COc1ccc(OC)c([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)c1	ZINC000101765909	570830788	/nfs/dbraw/zinc/83/07/88/570830788.db2.gz	BGUNAGBYXLNFMZ-CYBMUJFWSA-N	0	2	388.380	0.494	50	0		GCAALN
COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2C(C)=O)c1	ZINC000101765909	570830792	/nfs/dbraw/zinc/83/07/92/570830792.db2.gz	BGUNAGBYXLNFMZ-CYBMUJFWSA-N	0	2	388.380	0.494	50	0		GCAALN
CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1	ZINC000033253248	570861475	/nfs/dbraw/zinc/86/14/75/570861475.db2.gz	HILBLHZEWIOVOR-UHFFFAOYSA-N	0	2	398.485	0.403	50	0		GCAALN
O=C([O-])CC[C@@H]1CN(C(=O)c2ccc3[nH]nnc3c2)CC[C@@H]1[NH+]1CCOCC1	ZINC000091616578	571017604	/nfs/dbraw/zinc/01/76/04/571017604.db2.gz	IZMIRZICZFNXPN-PBHICJAKSA-N	0	2	387.440	0.986	50	0		GCAALN
CN1C(=O)C[C@H](C(=O)[O-])C12CC[NH+](Cc1ccc(S(C)(=O)=O)cc1)CC2	ZINC000095382513	571068723	/nfs/dbraw/zinc/06/87/23/571068723.db2.gz	TXHHWFMAGFHRAG-OAHLLOKOSA-N	0	2	380.466	0.988	50	0		GCAALN
Cc1ccc(S(=O)(=O)N2CC[NH+](CCCS(=O)(=O)[O-])CC2)cc1C	ZINC000007716014	641890713	/nfs/dbraw/zinc/89/07/13/641890713.db2.gz	PVGUIVQFRUWHLZ-UHFFFAOYSA-N	0	2	376.500	0.888	50	0		GCAALN
COC(=O)/C(C(C)=O)=C1/SCn2c(nc3c2c(=O)n(C)c(=O)n3C)S1	ZINC000002531995	530454879	/nfs/dbraw/zinc/45/48/79/530454879.db2.gz	HVSQMFLZPCHCCB-GHXNOFRVSA-N	0	2	382.423	0.204	50	0		GCAALN
CC(C)(O)CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccn2)c1	ZINC000097165307	531056471	/nfs/dbraw/zinc/05/64/71/531056471.db2.gz	BCPGSQQQAUYQFE-UHFFFAOYSA-N	0	2	385.467	0.932	50	0		GCAALN
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2c[nH]nc2-c2nccs2)c1	ZINC000446972479	531143799	/nfs/dbraw/zinc/14/37/99/531143799.db2.gz	MTIVDLHIHWPWBW-UHFFFAOYSA-N	0	2	385.452	0.981	50	0		GCAALN
Cc1ccc(F)c(S(=O)(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1	ZINC000095964620	222365963	/nfs/dbraw/zinc/36/59/63/222365963.db2.gz	GWBRIFZXVMVBQN-UHFFFAOYSA-N	0	2	378.385	0.881	50	0		GCAALN
CC(C)(O)CNS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cccnc1	ZINC000408521772	527352683	/nfs/dbraw/zinc/35/26/83/527352683.db2.gz	XJLUWMFHNYHRPC-UHFFFAOYSA-N	0	2	385.467	0.932	50	0		GCAALN
O=C(CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)NCCN1CCOCC1	ZINC000034768351	570333526	/nfs/dbraw/zinc/33/35/26/570333526.db2.gz	SKOYXAINXWSFLP-UHFFFAOYSA-N	0	2	393.394	0.903	50	0		GCAALN
Cn1cc[nH+]c1CN1CCN(C(=O)CC[C@@]2(CCC(=O)[O-])CCC(=O)N2)CC1	ZINC000223167742	570447653	/nfs/dbraw/zinc/44/76/53/570447653.db2.gz	LVTRNAUPQHXUEJ-LJQANCHMSA-N	0	2	391.472	0.358	50	0		GCAALN
COC(CNC(=O)CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)OC	ZINC000002975300	570524762	/nfs/dbraw/zinc/52/47/62/570524762.db2.gz	GVARHEWFFGGQST-UHFFFAOYSA-N	0	2	381.410	0.913	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@H](c2c(O)[nH]c(=O)[nH]c2=O)[C@H]2CC=CCC2)n1CCO	ZINC000524734547	570771937	/nfs/dbraw/zinc/77/19/37/570771937.db2.gz	PTQODJUXHYLWLY-STQMWFEESA-N	0	2	376.413	0.153	50	0		GCAALN
CCCNC(=O)C[NH+]1CCN(c2ccc(NS(C)(=O)=O)cc2C(=O)[O-])CC1	ZINC000033253172	570861235	/nfs/dbraw/zinc/86/12/35/570861235.db2.gz	DBOSEJPRDATSCP-UHFFFAOYSA-N	0	2	398.485	0.405	50	0		GCAALN
CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1	ZINC000033253272	570861543	/nfs/dbraw/zinc/86/15/43/570861543.db2.gz	JVOUTKJGNXZXLK-UHFFFAOYSA-N	0	2	398.485	0.405	50	0		GCAALN
CCOC(=O)CNC(=O)CSC1=Nc2ccc(F)cc2S(=O)(=O)N1	ZINC000004853659	530266210	/nfs/dbraw/zinc/26/62/10/530266210.db2.gz	JIPPXUBIMSFORZ-UHFFFAOYSA-N	0	2	375.403	0.708	50	0		GCAALN
O=C(c1ccc[nH]c1=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	ZINC000440024940	531166969	/nfs/dbraw/zinc/16/69/69/531166969.db2.gz	HRNCGZFZWOGMRD-UHFFFAOYSA-N	0	2	382.364	0.378	50	0		GCAALN
CC[C@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](CC)CO	ZINC000013881855	207004708	/nfs/dbraw/zinc/00/47/08/207004708.db2.gz	UNJMRZHCCOQXJU-OCAPTIKFSA-N	0	2	382.301	0.667	50	0		GCAALN
CC(=O)c1ccc(NC(=O)C[C@H](CN2CC[NH+](CCO)CC2)C(=O)[O-])cc1	ZINC000072403325	208013998	/nfs/dbraw/zinc/01/39/98/208013998.db2.gz	YTBHRGZJUWLXCN-MRXNPFEDSA-N	0	2	377.441	0.529	50	0		GCAALN
O=C([O-])[C@@H](c1ccc(-n2cccn2)cc1)[NH+]1CCN(C(=O)c2nc[nH]n2)CC1	ZINC000095368718	208166384	/nfs/dbraw/zinc/16/63/84/208166384.db2.gz	SQAOZKQSIVMMEE-OAHLLOKOSA-N	0	2	381.396	0.574	50	0		GCAALN
CCS(=O)(=O)Nc1ccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@H]2C(=O)[O-])cc1	ZINC000096149358	208276554	/nfs/dbraw/zinc/27/65/54/208276554.db2.gz	XKLORQKUKFAFKI-AWEZNQCLSA-N	0	2	378.410	0.823	50	0		GCAALN
CCS(=O)(=O)Nc1ccc(C(=O)N2Cc3[nH]c[nH+]c3C[C@H]2C(=O)[O-])cc1	ZINC000096149358	208276558	/nfs/dbraw/zinc/27/65/58/208276558.db2.gz	XKLORQKUKFAFKI-AWEZNQCLSA-N	0	2	378.410	0.823	50	0		GCAALN
CCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C	ZINC000096861591	208326449	/nfs/dbraw/zinc/32/64/49/208326449.db2.gz	DZACIFMQUNOFSS-UHFFFAOYSA-N	0	2	388.413	0.763	50	0		GCAALN
O=C([O-])c1ccccc1Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1	ZINC000004678185	220746371	/nfs/dbraw/zinc/74/63/71/220746371.db2.gz	YKIUYVUWRMIMSF-UHFFFAOYSA-N	0	2	386.412	0.987	50	0		GCAALN
COc1ccc(-c2nc3c([nH]2)CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)C3)cn1	ZINC000243900885	209021304	/nfs/dbraw/zinc/02/13/04/209021304.db2.gz	AWYSCHLSVUXGRY-LBPRGKRZSA-N	0	2	384.396	0.353	50	0		GCAALN
COc1ccc(-c2nc3c([nH]2)CN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC3)cn1	ZINC000243900885	209021308	/nfs/dbraw/zinc/02/13/08/209021308.db2.gz	AWYSCHLSVUXGRY-LBPRGKRZSA-N	0	2	384.396	0.353	50	0		GCAALN
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ncccn1	ZINC000011906345	221136123	/nfs/dbraw/zinc/13/61/23/221136123.db2.gz	QTYBKZQVQKIUKI-UHFFFAOYSA-N	0	2	398.422	0.353	50	0		GCAALN
COc1cc(OC)c(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1Cl	ZINC000012730925	221222579	/nfs/dbraw/zinc/22/25/79/221222579.db2.gz	ZVWPAMZFGOAAQW-UHFFFAOYSA-N	0	2	375.790	0.843	50	0		GCAALN
O=C([O-])[C@@H](CC(=O)Nc1cccc2nsnc21)CN1CC[NH+](CCO)CC1	ZINC000072402845	222253668	/nfs/dbraw/zinc/25/36/68/222253668.db2.gz	MCULSXGMRATYSU-LBPRGKRZSA-N	0	2	393.469	0.331	50	0		GCAALN
CC(=O)c1ccc(NC(=O)C[C@@H](CN2CC[NH+](CCO)CC2)C(=O)[O-])cc1	ZINC000072403324	222253687	/nfs/dbraw/zinc/25/36/87/222253687.db2.gz	YTBHRGZJUWLXCN-INIZCTEOSA-N	0	2	377.441	0.529	50	0		GCAALN
COc1cc2[nH]c(O)c(C(=O)NCCN3CCOCC3)c(=O)c2cc1OC	ZINC000019999174	570234607	/nfs/dbraw/zinc/23/46/07/570234607.db2.gz	SABYNYZSCJUDPD-UHFFFAOYSA-N	0	2	377.397	0.313	50	0		GCAALN
O=C(NCCc1n[nH]c(=O)[nH]1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	ZINC000220192437	570383520	/nfs/dbraw/zinc/38/35/20/570383520.db2.gz	FAAOUJVXTJWODI-UHFFFAOYSA-N	0	2	377.832	0.963	50	0		GCAALN
CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	ZINC000071769340	570852090	/nfs/dbraw/zinc/85/20/90/570852090.db2.gz	QLMXTBBDEDJJSY-IJEWVQPXSA-N	0	2	379.482	0.744	50	0		GCAALN
C[C@H](NS(=O)(=O)c1cccc(C(=O)N2CCCCC2)c1)c1n[nH]c(=O)[nH]1	ZINC000095366242	571058450	/nfs/dbraw/zinc/05/84/50/571058450.db2.gz	JISKUQVJABQFSY-NSHDSACASA-N	0	2	379.442	0.764	50	0		GCAALN
O=C([O-])[C@H](c1ccc(-n2cccn2)cc1)[NH+]1CCN(C(=O)c2nc[nH]n2)CC1	ZINC000095368717	571059984	/nfs/dbraw/zinc/05/99/84/571059984.db2.gz	SQAOZKQSIVMMEE-HNNXBMFYSA-N	0	2	381.396	0.574	50	0		GCAALN
O=C([O-])C[N@@H+]1CCN(Cc2ccc(F)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077286487	530219996	/nfs/dbraw/zinc/21/99/96/530219996.db2.gz	JWERBQAQJAJTCV-UONOGXRCSA-N	0	2	376.837	0.847	50	0		GCAALN
O=C([O-])C[N@H+]1CCN(Cc2ccc(F)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077286487	530219998	/nfs/dbraw/zinc/21/99/98/530219998.db2.gz	JWERBQAQJAJTCV-UONOGXRCSA-N	0	2	376.837	0.847	50	0		GCAALN
O=C(NC1CCN(S(=O)(=O)NCC(F)(F)F)CC1)c1ccc[nH]c1=O	ZINC000438615957	531154132	/nfs/dbraw/zinc/15/41/32/531154132.db2.gz	AHLKVNXNYBMAPX-UHFFFAOYSA-N	0	2	382.364	0.378	50	0		GCAALN
O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1	ZINC000092081807	208149076	/nfs/dbraw/zinc/14/90/76/208149076.db2.gz	VKCMMSUIHBTQBL-GFCCVEGCSA-N	0	2	377.832	0.849	50	0		GCAALN
COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1O	ZINC000101455672	208394066	/nfs/dbraw/zinc/39/40/66/208394066.db2.gz	MONARXGTRLGYEH-GFCCVEGCSA-N	0	2	388.380	0.201	50	0		GCAALN
Cc1noc(C)c1S(=O)(=O)Nc1cnc(N2CCOCC2)nc1N(C)C	ZINC000206734952	136199378	/nfs/dbraw/zinc/19/93/78/136199378.db2.gz	AJANQUZXPNWPSW-UHFFFAOYSA-N	0	2	382.446	0.785	50	0		GCAALN
O=C([O-])C[N@@H+]1CCN(Cc2cccc(OC(F)F)c2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077485678	222282672	/nfs/dbraw/zinc/28/26/72/222282672.db2.gz	VZMFQTKTKFCRLZ-UONOGXRCSA-N	0	2	390.408	0.656	50	0		GCAALN
O=C([O-])C[N@H+]1CCN(Cc2cccc(OC(F)F)c2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077485678	222282674	/nfs/dbraw/zinc/28/26/74/222282674.db2.gz	VZMFQTKTKFCRLZ-UONOGXRCSA-N	0	2	390.408	0.656	50	0		GCAALN
O=C([O-])[C@@H](CC(=O)Nc1ccc2nsnc2c1)CN1CC[NH+](CCO)CC1	ZINC000079493808	222306208	/nfs/dbraw/zinc/30/62/08/222306208.db2.gz	DDMWPFKFDJPRGL-LBPRGKRZSA-N	0	2	393.469	0.331	50	0		GCAALN
Cn1cnnc1Sc1ccc(CN2CCc3c([nH]n(CCO)c3=O)C2)o1	ZINC000216503278	570303026	/nfs/dbraw/zinc/30/30/26/570303026.db2.gz	SBIDNWNVUSNXRC-UHFFFAOYSA-N	0	2	376.442	0.600	50	0		GCAALN
CC(=O)NCCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3	ZINC000002974456	570524574	/nfs/dbraw/zinc/52/45/74/570524574.db2.gz	IGVOGLAICHYSTL-UHFFFAOYSA-N	0	2	392.437	0.820	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@@H](c2c(O)[nH]c(=O)[nH]c2=O)C2CCCCC2)n1CCO	ZINC000524733147	570768056	/nfs/dbraw/zinc/76/80/56/570768056.db2.gz	ZCXBLOIHYMDCHR-CYBMUJFWSA-N	0	2	378.429	0.377	50	0		GCAALN
COc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1O	ZINC000101455671	570823599	/nfs/dbraw/zinc/82/35/99/570823599.db2.gz	MONARXGTRLGYEH-LBPRGKRZSA-N	0	2	388.380	0.201	50	0		GCAALN
CCOc1ccccc1[C@@H]1CC(c2c(O)n(C)c(=O)n(C)c2=O)=NN1C(C)=O	ZINC000101456837	570824181	/nfs/dbraw/zinc/82/41/81/570824181.db2.gz	KXWPCJGGHNSSQJ-AWEZNQCLSA-N	0	2	386.408	0.886	50	0		GCAALN
CN(C)c1nc(-c2ccncc2)nc2c1CCN(C(=O)Cc1n[nH]c(=O)[nH]1)C2	ZINC000072163541	570875947	/nfs/dbraw/zinc/87/59/47/570875947.db2.gz	XDARBVROVVVANM-UHFFFAOYSA-N	0	2	380.412	0.143	50	0		GCAALN
COC(=O)c1sccc1NC(=O)C[C@@H](CN1CC[NH+](CCO)CC1)C(=O)[O-]	ZINC000071283539	570887284	/nfs/dbraw/zinc/88/72/84/570887284.db2.gz	USUMGNNBKDHXHD-LBPRGKRZSA-N	0	2	399.469	0.174	50	0		GCAALN
COC(=O)c1sccc1NC(=O)C[C@H](CN1CC[NH+](CCO)CC1)C(=O)[O-]	ZINC000071283540	570887327	/nfs/dbraw/zinc/88/73/27/570887327.db2.gz	USUMGNNBKDHXHD-GFCCVEGCSA-N	0	2	399.469	0.174	50	0		GCAALN
CN(C)C(=O)C[N@@H+]1CCOC2(CC[NH+](Cc3ccc(N(C)C)nc3)CC2)C1	ZINC000823629684	1201606466	/nfs/dbraw/zinc/60/64/66/1201606466.db2.gz	HHMPPFBAEGDWMJ-UHFFFAOYSA-N	0	2	375.517	0.903	50	0		GCAALN
Cn1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)NCC(C)(C)O)c2)n1	ZINC000294488661	530251591	/nfs/dbraw/zinc/25/15/91/530251591.db2.gz	AMCNCDMYIUZSCK-UHFFFAOYSA-N	0	2	388.471	0.270	50	0		GCAALN
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cncnc2-n2cccn2)c1	ZINC000485448187	530526938	/nfs/dbraw/zinc/52/69/38/530526938.db2.gz	WSWOBTKIEBOCBK-UHFFFAOYSA-N	0	2	380.411	0.111	50	0		GCAALN
CS(=O)(=O)c1ccc(OCCCO)c(NS(=O)(=O)C[C@@H]2CCCO2)c1	ZINC000585138489	530526985	/nfs/dbraw/zinc/52/69/85/530526985.db2.gz	VWGNDPYWBOXXPH-LBPRGKRZSA-N	0	2	393.483	0.772	50	0		GCAALN
Cn1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	ZINC000009468830	530988272	/nfs/dbraw/zinc/98/82/72/530988272.db2.gz	MBKNSVAKBBFAKO-UHFFFAOYSA-N	0	2	386.455	0.242	50	0		GCAALN
O=S(=O)(Nc1nncs1)c1ccccc1S(=O)(=O)N[C@H]1CCOC1	ZINC000585091375	531031493	/nfs/dbraw/zinc/03/14/93/531031493.db2.gz	QDXWXNFSDCPSRO-VIFPVBQESA-N	0	2	390.468	0.406	50	0		GCAALN
O=S(=O)(Nc1nncs1)c1ccccc1S(=O)(=O)N[C@@H]1CCOC1	ZINC000585091374	531031611	/nfs/dbraw/zinc/03/16/11/531031611.db2.gz	QDXWXNFSDCPSRO-SECBINFHSA-N	0	2	390.468	0.406	50	0		GCAALN
CC(C)(O)CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccn2)cc1	ZINC000095944806	531056545	/nfs/dbraw/zinc/05/65/45/531056545.db2.gz	NKHBQXKXXZEDKI-UHFFFAOYSA-N	0	2	385.467	0.932	50	0		GCAALN
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)nc(OC)n1	ZINC000000622695	212166175	/nfs/dbraw/zinc/16/61/75/212166175.db2.gz	GVKOQFSWKHNDFU-UHFFFAOYSA-N	0	2	392.393	0.948	50	0		GCAALN
COc1ccc(OC)c([C@@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2C(C)=O)c1	ZINC000101765906	208398732	/nfs/dbraw/zinc/39/87/32/208398732.db2.gz	BGUNAGBYXLNFMZ-ZDUSSCGKSA-N	0	2	388.380	0.494	50	0		GCAALN
COc1ccc(OC)c([C@@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2C(C)=O)c1	ZINC000101765906	208398739	/nfs/dbraw/zinc/39/87/39/208398739.db2.gz	BGUNAGBYXLNFMZ-ZDUSSCGKSA-N	0	2	388.380	0.494	50	0		GCAALN
CS(=O)(=O)Nc1nc2ccc(C(=O)NCCN3CCOCC3)cc2s1	ZINC000013692668	221282030	/nfs/dbraw/zinc/28/20/30/221282030.db2.gz	UMNKEGNKFNGKOO-UHFFFAOYSA-N	0	2	384.483	0.730	50	0		GCAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2CCO[C@@H](CCO)C2)nc1N1CCOCC1	ZINC000096141128	136184399	/nfs/dbraw/zinc/18/43/99/136184399.db2.gz	AUAKKZAHHUJFHC-ZDUSSCGKSA-N	0	2	380.445	0.263	50	0		GCAALN
CC(C)(C(=O)[O-])c1c[nH+]c(N2CCO[C@H](CCO)C2)nc1N1CCOCC1	ZINC000096141127	136184411	/nfs/dbraw/zinc/18/44/11/136184411.db2.gz	AUAKKZAHHUJFHC-CYBMUJFWSA-N	0	2	380.445	0.263	50	0		GCAALN
Cc1ccc(-n2nc(C(=O)N3C[C@@H]4C[C@H](O)[C@@H](O)C[C@@H]4C3)c(=O)cc2O)cc1	ZINC000071776354	222198461	/nfs/dbraw/zinc/19/84/61/222198461.db2.gz	FSGZPKIYDXRGAG-XRGAULLZSA-N	0	2	385.420	0.450	50	0		GCAALN
CCOc1ccc([C@@H]2OC(Cc3n[nH]c(=O)[nH]c3=O)=NN2C(C)=O)cc1OC	ZINC000085587476	222323051	/nfs/dbraw/zinc/32/30/51/222323051.db2.gz	NVNOXZMFLPHUNF-INIZCTEOSA-N	0	2	389.368	0.711	50	0		GCAALN
CCn1cc(-c2noc(CNS(=O)(=O)c3cnc(NC(C)=O)s3)n2)cn1	ZINC000575414286	570303634	/nfs/dbraw/zinc/30/36/34/570303634.db2.gz	AZNADPSKNURCHY-UHFFFAOYSA-N	0	2	397.442	0.846	50	0		GCAALN
CCCCOc1ccc(C(=O)NCC(=O)NCCCc2n[nH]c(=O)[nH]2)cc1	ZINC000072311597	570548607	/nfs/dbraw/zinc/54/86/07/570548607.db2.gz	ULEPFJZCPFPEJI-UHFFFAOYSA-N	0	2	375.429	0.756	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@@H](c2c(O)[nH]c(=O)[nH]c2=O)[C@@H]2CC=CCC2)n1CCO	ZINC000524734544	570771965	/nfs/dbraw/zinc/77/19/65/570771965.db2.gz	PTQODJUXHYLWLY-CHWSQXEVSA-N	0	2	376.413	0.153	50	0		GCAALN
Cc1c(C)[n+]([O-])c([C@H](c2c(O)[nH]c(=O)[nH]c2=O)[C@@H]2CC=CCC2)n1CCO	ZINC000524734545	570772020	/nfs/dbraw/zinc/77/20/20/570772020.db2.gz	PTQODJUXHYLWLY-OLZOCXBDSA-N	0	2	376.413	0.153	50	0		GCAALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1c[nH]c2ccccc21	ZINC000101455627	570823685	/nfs/dbraw/zinc/82/36/85/570823685.db2.gz	RQUSXRDQPXIGAO-HNNXBMFYSA-N	0	2	381.392	0.969	50	0		GCAALN
CCOc1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1	ZINC000101456314	570824189	/nfs/dbraw/zinc/82/41/89/570824189.db2.gz	FRLGRYFFRVTWAJ-HNNXBMFYSA-N	0	2	386.408	0.886	50	0		GCAALN
O=C([O-])CC[N@@H+]1CCN(Cc2cn3ccccc3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000091974112	571038425	/nfs/dbraw/zinc/03/84/25/571038425.db2.gz	NZVHARYKLFBOLY-CABCVRRESA-N	0	2	378.454	0.092	50	0		GCAALN
O=C([O-])CC[N@H+]1CCN(Cc2cn3ccccc3n2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000091974112	571038427	/nfs/dbraw/zinc/03/84/27/571038427.db2.gz	NZVHARYKLFBOLY-CABCVRRESA-N	0	2	378.454	0.092	50	0		GCAALN
CCc1[nH+]c(C)ccc1OCC(=O)N1CCC2(CC1)NC(=O)C[C@H]2C(=O)[O-]	ZINC000095368089	571059539	/nfs/dbraw/zinc/05/95/39/571059539.db2.gz	QRDDXWWBSXPHRF-ZDUSSCGKSA-N	0	2	375.425	0.913	50	0		GCAALN
O=C(NCc1n[nH]c(=O)[nH]1)NC1CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000584897163	1189704526	/nfs/dbraw/zinc/70/45/26/1189704526.db2.gz	SLLNHYVVYPWAGW-UHFFFAOYSA-N	0	2	380.430	0.163	50	0		GCAALN
Cc1cc(NS(=O)(=O)c2ccc(OCCNS(C)(=O)=O)cc2)no1	ZINC000002879196	530116800	/nfs/dbraw/zinc/11/68/00/530116800.db2.gz	CCGRSCOTRGGFLE-UHFFFAOYSA-N	0	2	375.428	0.712	50	0		GCAALN
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(-c3cccnc3)[nH]n2)c1	ZINC000489475647	531189599	/nfs/dbraw/zinc/18/95/99/531189599.db2.gz	MAHDLRGHMFUNDK-UHFFFAOYSA-N	0	2	379.423	0.920	50	0		GCAALN
COc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc(OC)c1OC	ZINC000101761588	208399296	/nfs/dbraw/zinc/39/92/96/208399296.db2.gz	UREKIFGFSSVILH-JTQLQIEISA-N	0	2	390.396	0.254	50	0		GCAALN
Cc1ccc(C)c(-c2nc3[nH]c(=O)[nH]c(O)c-3c2-c2c(N)[nH]c(=O)[nH]c2=O)c1	ZINC000008990136	221066493	/nfs/dbraw/zinc/06/64/93/221066493.db2.gz	SDSBWRDIOONUHZ-UHFFFAOYSA-N	0	2	380.364	0.454	50	0		GCAALN
CC(C)=CCN1CCN(C(=O)CCc2cc(=O)[nH]o2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000072477772	222267758	/nfs/dbraw/zinc/26/77/58/222267758.db2.gz	JJEBBSUHTBGIAT-CABCVRRESA-N	0	2	383.470	0.589	50	0		GCAALN
O=C([O-])COc1ccccc1CN1CC[N@H+](CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000072410197	222255647	/nfs/dbraw/zinc/25/56/47/222255647.db2.gz	JCBCMETUEIPOLB-SJORKVTESA-N	0	2	394.493	0.843	50	0		GCAALN
O=C([O-])COc1ccccc1CN1CC[N@@H+](CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000072410197	222255651	/nfs/dbraw/zinc/25/56/51/222255651.db2.gz	JCBCMETUEIPOLB-SJORKVTESA-N	0	2	394.493	0.843	50	0		GCAALN
COc1ccc(N2C(=O)[N-]C(=O)C(=C(C)NCC[NH+]3CCOCC3)C2=O)cc1	ZINC000020292889	570251911	/nfs/dbraw/zinc/25/19/11/570251911.db2.gz	SUZGAHITZPVILV-DTQAZKPQSA-N	0	2	388.424	0.474	50	0		GCAALN
Cc1nn2c(ncc(C(=O)N3C[C@H]4CC[C@@H]3CN(c3ncccn3)C4)c2=O)[nH]1	ZINC000102789248	570256649	/nfs/dbraw/zinc/25/66/49/570256649.db2.gz	TXLIODSHZHWLOS-QWHCGFSZSA-N	0	2	380.412	0.257	50	0		GCAALN
C[N@@H+]1CCN(Cc2cnc(NS(=O)(=O)c3ccccc3)nc2)C[C@H]1C(=O)[O-]	ZINC000248030861	570440885	/nfs/dbraw/zinc/44/08/85/570440885.db2.gz	LARDJTJURATDCS-HNNXBMFYSA-N	0	2	391.453	0.478	50	0		GCAALN
C[N@H+]1CCN(Cc2cnc(NS(=O)(=O)c3ccccc3)nc2)C[C@H]1C(=O)[O-]	ZINC000248030861	570440888	/nfs/dbraw/zinc/44/08/88/570440888.db2.gz	LARDJTJURATDCS-HNNXBMFYSA-N	0	2	391.453	0.478	50	0		GCAALN
O=C(CNC(=O)c1ccc2[nH]nnc2c1)Nc1cccc2c(=O)[nH][nH]c(=O)c12	ZINC000058281269	570724581	/nfs/dbraw/zinc/72/45/81/570724581.db2.gz	PHCICEMPEOLVJZ-UHFFFAOYSA-N	0	2	379.336	0.269	50	0		GCAALN
CCCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCN(C(=O)c3nc[nH]n3)CC1)C2	ZINC000067540293	570781063	/nfs/dbraw/zinc/78/10/63/570781063.db2.gz	BTAPKSUURDKYKV-GFCCVEGCSA-N	0	2	387.444	0.425	50	0		GCAALN