smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21	ZINC000001566899	551684504	/nfs/dbraw/zinc/68/45/04/551684504.db2.gz	HDZAQYPYABGTCL-UHFFFAOYSA-N	2	0	502.746	8.240	40	5	world	KKBBRP
C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCC(CCCCCCCC2CC[N+](C)(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1	ZINC000004683890	552471734	/nfs/dbraw/zinc/47/17/34/552471734.db2.gz	RNLHPKWUTPSOJV-UHFFFAOYSA-N	2	0	566.787	7.647	40	5		KKBBRP
COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4cc(c(OC)cc4CC[N+]1(C)C)Oc1cc(ccc1O)C[C@@H]3[N+](C)(C)CC2	ZINC000008582161	553078287	/nfs/dbraw/zinc/07/82/87/553078287.db2.gz	PXXYOLIWFSWZNP-IHLOFXLRSA-P	2	0	624.778	6.846	40	5	in-vitro	KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@]12C	ZINC000019685784	553615273	/nfs/dbraw/zinc/61/52/73/553615273.db2.gz	BGSZAXLLHYERSY-OLDKZTQHSA-N	2	0	557.840	5.966	40	5		KKBBRP
CC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H]1CC[C@@](C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2	ZINC000217469699	571601657	/nfs/dbraw/zinc/60/16/57/571601657.db2.gz	LIIILPIXOYWUHW-JMDGZJQPSA-N	2	0	600.844	6.256	40	5		KKBBRP
Cc1cc(C)c2c(=[NH2+])c3ccccc3n(CCCCCCCCn3c4ccccc4c(=[NH2+])c4c(C)cc(C)nc43)c2n1	ZINC000005580106	552505493	/nfs/dbraw/zinc/50/54/93/552505493.db2.gz	AMOSDDFNLDAMOQ-UHFFFAOYSA-N	2	0	556.758	7.926	40	5		KKBBRP
CC[NH+](CC)CCC[C@@H](C)Nc1cc(C)nc2c1ccc1c2ccc2c(N[C@@H](C)CCC[NH+](CC)CC)cc(C)nc21	ZINC000005663767	552506271	/nfs/dbraw/zinc/50/62/71/552506271.db2.gz	CKCJECFVTUNGND-WMPKNSHKSA-N	2	0	570.870	8.398	40	5		KKBBRP
CC[NH+](CC)CCSCCCNc1cc(C)nc2c1ccc1c2ccc2c(NCCCSCC[NH+](CC)CC)cc(C)nc21	ZINC000005663765	552506288	/nfs/dbraw/zinc/50/62/88/552506288.db2.gz	SPUXQIPVGJCOCT-UHFFFAOYSA-N	2	0	635.004	8.307	40	5		KKBBRP
CC[N+](CC)(CC)CCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCC[N+](CC)(CC)CC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	ZINC000223813617	571552839	/nfs/dbraw/zinc/55/28/39/571552839.db2.gz	XFBWJDCUMVEZGG-UHFFFAOYSA-N	2	0	674.886	6.496	40	5		KKBBRP
CC/C(=C(\CC)c1ccc(OCC[N+](CC)(CC)Cc2ccccc2)cc1)c1ccc(OCC[N+](CC)(CC)Cc2ccccc2)cc1	ZINC000104395553	571380123	/nfs/dbraw/zinc/38/01/23/571380123.db2.gz	SHZWKGARMNCQEO-HFDYVGAYSA-N	2	0	648.976	10.289	40	5		KKBBRP
CC(=O)O[C@H]1[C@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118912532	571443468	/nfs/dbraw/zinc/44/34/68/571443468.db2.gz	GVEAYVLWDAFXET-BGSSAPBFSA-N	2	0	572.875	6.111	40	5		KKBBRP
CC(=O)O[C@H]1[C@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118912531	571443507	/nfs/dbraw/zinc/44/35/07/571443507.db2.gz	GVEAYVLWDAFXET-PFYUSALOSA-N	2	0	572.875	6.111	40	5		KKBBRP
COc1ccc2c(c1)[C@H](Cc1ccc(Oc3ccc(C[C@H]4c5cc(OC)ccc5CC[N+]4(C)C)cc3)cc1)[N+](C)(C)CC2	ZINC000001766812	551695190	/nfs/dbraw/zinc/69/51/90/551695190.db2.gz	KXQIJKZGDDACRA-UWXQCODUSA-N	2	0	578.797	7.329	40	5		KKBBRP
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1-c1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)ccc1OC	ZINC000004273413	552455716	/nfs/dbraw/zinc/45/57/16/552455716.db2.gz	CJOOSZCNPCJIOG-ZPGRZCPFSA-N	2	0	682.902	7.238	40	5		KKBBRP
COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(-c3cc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3O)c1)[N+](C)(C)CC2	ZINC000004273409	552455728	/nfs/dbraw/zinc/45/57/28/552455728.db2.gz	LVORPGXIHUEJFS-KKLWWLSJSA-P	2	0	654.848	6.632	40	5		KKBBRP
CC/C(=C(/CC)c1ccc(OCC[N+](CC)(CC)Cc2ccccc2)cc1)c1ccc(OCC[N+](CC)(CC)Cc2ccccc2)cc1	ZINC000004808238	552487580	/nfs/dbraw/zinc/48/75/80/552487580.db2.gz	SHZWKGARMNCQEO-VGFSZAGXSA-N	2	0	648.976	10.289	40	5		KKBBRP
COc1ccc2c(c1)[C@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)ccc5CC[N+]4(C)C)ccc3OC)cc1)[N+](C)(C)CC2	ZINC000005369723	552500069	/nfs/dbraw/zinc/50/00/69/552500069.db2.gz	XPTZLWPVLRHFHQ-BCRBLDSWSA-N	2	0	608.823	7.337	40	5		KKBBRP
COc1ccc2c(c1)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)ccc5CC[N+]4(C)C)ccc3OC)cc1)[N+](C)(C)CC2	ZINC000005369724	552500081	/nfs/dbraw/zinc/50/00/81/552500081.db2.gz	XPTZLWPVLRHFHQ-AARKOHAPSA-N	2	0	608.823	7.337	40	5		KKBBRP
C[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1cccc(OCCOCCOc2cccc(-c3c4cc(N)ccc4c4ccc(N)cc4[n+]3C)c2)c1	ZINC000028762683	553843515	/nfs/dbraw/zinc/84/35/15/553843515.db2.gz	REPXTSIOSPBXKP-UHFFFAOYSA-P	2	0	702.859	7.086	40	5		KKBBRP
CC[NH+](CC)CCCNc1cc(C)nc2c1ccc1c2ccc2c(NCCC[NH+](CC)CC)cc(C)nc21	ZINC000031959780	553862348	/nfs/dbraw/zinc/86/23/48/553862348.db2.gz	YSIDWZOJLWGBAN-UHFFFAOYSA-N	2	0	514.762	6.841	40	5		KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1Oc1cc(OC)c(OC)cc1C[C@@H]1c2cc(OC)c(OC)cc2CC[N+]1(C)C	ZINC000150388065	571470654	/nfs/dbraw/zinc/47/06/54/571470654.db2.gz	XCLBDNOYLJKGLS-KKLWWLSJSA-N	2	0	728.927	7.372	40	5		KKBBRP
COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4cc(c(OC)cc4CC[N+]1(C)C)Oc1cc(ccc1O)C[C@H]3[N+](C)(C)CC2	ZINC000003953947	552423507	/nfs/dbraw/zinc/42/35/07/552423507.db2.gz	PXXYOLIWFSWZNP-LOYHVIPDSA-P	2	0	624.778	6.846	40	5	biogenic,in-vitro	KKBBRP
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3	ZINC000004198845	552448413	/nfs/dbraw/zinc/44/84/13/552448413.db2.gz	JFXBEKISTKFVAB-ACHIHNKUSA-N	2	0	652.832	7.452	40	5		KKBBRP
CCC[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCC(CCC2CC[N+](CCC)(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1	ZINC000004683897	552471701	/nfs/dbraw/zinc/47/17/01/552471701.db2.gz	AWNONTWFBVUGKL-UHFFFAOYSA-N	2	0	552.760	7.257	40	5		KKBBRP
CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H]1CC[C@@](C(=O)O[C@H]3C[C@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2	ZINC000100764704	554469875	/nfs/dbraw/zinc/46/98/75/554469875.db2.gz	LIIILPIXOYWUHW-BGAYVUKXSA-N	2	0	600.844	6.256	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118913750	571443727	/nfs/dbraw/zinc/44/37/27/571443727.db2.gz	BGSZAXLLHYERSY-MHEMTWBMSA-N	2	0	557.840	5.966	40	5		KKBBRP
COc1ccc2nc3cc(Cl)ccc3c(NCC(O)CNc3c4ccc(Cl)cc4nc4ccc(OC)nc43)c2n1	ZINC000001611255	551685872	/nfs/dbraw/zinc/68/58/72/551685872.db2.gz	QVQIYYZXMNJTAG-UHFFFAOYSA-N	2	0	575.456	6.088	40	5		KKBBRP
c1ccc(C[N+]2(Cc3ccccc3)CC[N+](Cc3ccccc3)(Cc3ccccc3)[C@H]3CCCC[C@@H]32)cc1	ZINC000001646227	551687660	/nfs/dbraw/zinc/68/76/60/551687660.db2.gz	RRLMDROXBSLWAT-ZPGRZCPFSA-N	2	0	502.746	7.746	40	5		KKBBRP
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3	ZINC000004198846	552448402	/nfs/dbraw/zinc/44/84/02/552448402.db2.gz	JFXBEKISTKFVAB-ZWXJPIIXSA-N	2	0	652.832	7.452	40	5		KKBBRP
CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2c1ccc1c2ccc2c(N[C@@H](C)CCC[NH+](CC)CC)cc(C)nc21	ZINC000005663769	552506284	/nfs/dbraw/zinc/50/62/84/552506284.db2.gz	CKCJECFVTUNGND-UIOOFZCWSA-N	2	0	570.870	8.398	40	5		KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CC[N@H+]2C)OCO4)cc1	ZINC000082191003	553675838	/nfs/dbraw/zinc/67/58/38/553675838.db2.gz	BWMIXNFPFRIESN-CZNDPXEESA-N	2	0	697.849	6.939	40	5		KKBBRP
CC[N+](CC)(CCCCCC[N+](CC)(CC)CCN1c2ccccc2Sc2ccccc21)CCN1c2ccccc2Sc2ccccc21	ZINC000095858420	553714175	/nfs/dbraw/zinc/71/41/75/553714175.db2.gz	IXJYLRNAFMNQEJ-UHFFFAOYSA-N	2	0	681.072	10.866	40	5		KKBBRP
CC[N+](CC)(CCO[C@@H]1Cc2cccc3cccc1c23)CC[N+](CC)(CC)CCO[C@@H]1Cc2cccc3cccc1c23	ZINC000104451677	571380981	/nfs/dbraw/zinc/38/09/81/571380981.db2.gz	IISJKVHXEUKMHD-LQFQNGICSA-N	2	0	566.830	7.634	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118913741	571443733	/nfs/dbraw/zinc/44/37/33/571443733.db2.gz	GVEAYVLWDAFXET-SEPFAZDZSA-N	2	0	572.875	6.111	40	5	in-man	KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1Oc1cc(OC)c(OC)cc1C[C@H]1c2cc(OC)c(OC)cc2CC[N+]1(C)C	ZINC000150388075	571470720	/nfs/dbraw/zinc/47/07/20/571470720.db2.gz	XCLBDNOYLJKGLS-NOCHOARKSA-N	2	0	728.927	7.372	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@@H]3CC[C@]12C	ZINC000019685782	553615446	/nfs/dbraw/zinc/61/54/46/553615446.db2.gz	BGSZAXLLHYERSY-SYRDBPTRSA-N	2	0	557.840	5.966	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118913752	571443718	/nfs/dbraw/zinc/44/37/18/571443718.db2.gz	GVEAYVLWDAFXET-VUTWFTBKSA-N	2	0	572.875	6.111	40	5	in-vitro	KKBBRP
COc1cc(-c2ccc(-[n+]3nc(-c4cccc([N+](=O)[O-])c4)nn3-c3ccccc3)c(OC)c2)ccc1-[n+]1nc(-c2cccc([N+](=O)[O-])c2)nn1-c1ccccc1	ZINC000150370594	571465753	/nfs/dbraw/zinc/46/57/53/571465753.db2.gz	ZFMQIJLDGPDNRV-UHFFFAOYSA-N	2	0	746.744	6.236	40	5		KKBBRP
CC[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1	ZINC000005010788	552491964	/nfs/dbraw/zinc/49/19/64/552491964.db2.gz	VWDLUMTWTPNZTM-UHFFFAOYSA-P	2	0	534.620	6.102	40	5		KKBBRP
CC[N+](CC)(CCO[C@@H]1Cc2cccc3cccc1c23)CC[N+](CC)(CC)CCO[C@H]1Cc2cccc3cccc1c23	ZINC000104451681	571380993	/nfs/dbraw/zinc/38/09/93/571380993.db2.gz	IISJKVHXEUKMHD-TYHGNQNSSA-N	2	0	566.830	7.634	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118913749	571443710	/nfs/dbraw/zinc/44/37/10/571443710.db2.gz	BGSZAXLLHYERSY-FSXSAYDHSA-N	2	0	557.840	5.966	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253588060	572300547	/nfs/dbraw/zinc/30/05/47/572300547.db2.gz	GVEAYVLWDAFXET-LLLYHUPPSA-N	2	0	572.875	6.111	40	5		KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1-c1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)ccc1OC	ZINC000004273411	552455714	/nfs/dbraw/zinc/45/57/14/552455714.db2.gz	CJOOSZCNPCJIOG-TYHGNQNSSA-N	2	0	682.902	7.238	40	5		KKBBRP
CC[N+](CC)(CCCOc1ccc(OCCC[N+](CC)(CC)Cc2ccc([N+](=O)[O-])cc2)cc1)Cc1ccc([N+](=O)[O-])cc1	ZINC000004683914	552471696	/nfs/dbraw/zinc/47/16/96/552471696.db2.gz	GRDPRGZHUAPGQV-UHFFFAOYSA-N	2	0	608.780	7.154	40	5		KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CC[N+]2(C)C)OCO4)cc1	ZINC000082190246	553675708	/nfs/dbraw/zinc/67/57/08/553675708.db2.gz	AQJUOAPVBUCVAX-KKLWWLSJSA-N	2	0	712.884	7.083	40	5		KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N+]2(C)C)OCO4)cc1	ZINC000082190243	553675750	/nfs/dbraw/zinc/67/57/50/553675750.db2.gz	AQJUOAPVBUCVAX-SZAHLOSFSA-N	2	0	712.884	7.083	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118913742	571443709	/nfs/dbraw/zinc/44/37/09/571443709.db2.gz	BGSZAXLLHYERSY-GVEBOJPGSA-N	2	0	557.840	5.966	40	5	in-man	KKBBRP
O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)[n+](-c3ccc(-c4ccc(-[n+]5nc(-c6cccc([N+](=O)[O-])c6)nn5-c5ccccc5)cc4)cc3)n2)c1	ZINC000150370285	571465720	/nfs/dbraw/zinc/46/57/20/571465720.db2.gz	VDVWEAXXTUXBRB-UHFFFAOYSA-N	2	0	686.692	6.219	40	5		KKBBRP
COc1ccc(C[C@@H]2c3ccccc3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3ccccc3CC[N+]2(C)C)cc1	ZINC000001766829	551695156	/nfs/dbraw/zinc/69/51/56/551695156.db2.gz	CHPHCFWSDPAATF-OIDHKYIRSA-N	2	0	548.771	7.320	40	5		KKBBRP
COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CC[N+]2(C)C)OCO4)cc1	ZINC000082190252	553675776	/nfs/dbraw/zinc/67/57/76/553675776.db2.gz	AQJUOAPVBUCVAX-NOCHOARKSA-N	2	0	712.884	7.083	40	5		KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@H+]2C)OCO4)cc1	ZINC000082190998	553675780	/nfs/dbraw/zinc/67/57/80/553675780.db2.gz	BWMIXNFPFRIESN-JHOUSYSJSA-N	2	0	697.849	6.939	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118912530	571443501	/nfs/dbraw/zinc/44/35/01/571443501.db2.gz	GVEAYVLWDAFXET-SMLFIRBTSA-N	2	0	572.875	6.111	40	5		KKBBRP
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1Oc1cc(OC)c(OC)cc1C[C@@H]1c2cc(OC)c(OC)cc2CC[N+]1(C)C	ZINC000150388062	571470679	/nfs/dbraw/zinc/47/06/79/571470679.db2.gz	XCLBDNOYLJKGLS-SZAHLOSFSA-N	2	0	728.927	7.372	40	5		KKBBRP
CC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253588059	572300553	/nfs/dbraw/zinc/30/05/53/572300553.db2.gz	GVEAYVLWDAFXET-LIFQWHLCSA-N	2	0	572.875	6.111	40	5		KKBBRP
COc1ccc2c(c1)[C@@H](Cc1ccc(Oc3ccc(C[C@H]4c5cc(OC)ccc5CC[N+]4(C)C)cc3)cc1)[N+](C)(C)CC2	ZINC000001766810	551695154	/nfs/dbraw/zinc/69/51/54/551695154.db2.gz	KXQIJKZGDDACRA-MAZIBIHTSA-N	2	0	578.797	7.329	40	5		KKBBRP
COc1ccc(C[C@@H]2c3ccccc3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3ccccc3CC[N+]2(C)C)cc1	ZINC000001766827	551695178	/nfs/dbraw/zinc/69/51/78/551695178.db2.gz	CHPHCFWSDPAATF-VSJLXWSYSA-N	2	0	548.771	7.320	40	5		KKBBRP
CC[NH+](CC)CCC[C@@H](C)Nc1cc(C)nc2c1ccc1c2ccc2c(N[C@H](C)CCC[NH+](CC)CC)cc(C)nc21	ZINC000005663771	552506243	/nfs/dbraw/zinc/50/62/43/552506243.db2.gz	CKCJECFVTUNGND-CLJLJLNGSA-N	2	0	570.870	8.398	40	5		KKBBRP
c1ccc(C[N+]2(Cc3ccccc3)CC[N+](Cc3ccccc3)(Cc3ccccc3)[C@@H]3CCCC[C@H]32)cc1	ZINC000104340000	571379336	/nfs/dbraw/zinc/37/93/36/571379336.db2.gz	RRLMDROXBSLWAT-LQFQNGICSA-N	2	0	502.746	7.746	40	5		KKBBRP
CC[NH+](CC)CCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCC[NH+](CC)CC)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	ZINC000139566234	571453193	/nfs/dbraw/zinc/45/31/93/571453193.db2.gz	UVZLJIGEPPKPHR-UHFFFAOYSA-N	2	0	616.762	5.427	40	5		KKBBRP
C[NH+](C)CCCNC(=O)c1cc(-c2ccccc2)nc2cc3nc(-c4ccccc4)cc(C(=O)NCCC[NH+](C)C)c3cc21	ZINC000408719895	1071545563	/nfs/dbraw/zinc/54/55/63/1071545563.db2.gz	HFDDTOZVHKDIIS-UHFFFAOYSA-N	2	0	588.756	5.480	40	5		KKBBRP
COc1ccc2c(c1)[C@@H](Cc1ccc(Oc3ccc(C[C@@H]4c5cc(OC)ccc5CC[N+]4(C)C)cc3)cc1)[N+](C)(C)CC2	ZINC000001766814	551695148	/nfs/dbraw/zinc/69/51/48/551695148.db2.gz	KXQIJKZGDDACRA-XPSQVAKYSA-N	2	0	578.797	7.329	40	5		KKBBRP
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3	ZINC000004097448	552436242	/nfs/dbraw/zinc/43/62/42/552436242.db2.gz	JFXBEKISTKFVAB-AJQTZOPKSA-N	2	0	652.832	7.452	40	5	biogenic,world	KKBBRP
COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N+]1(C)C)Oc1cc(ccc1O)C[C@@H]3[N+](C)(C)CC2	ZINC000008582160	553078463	/nfs/dbraw/zinc/07/84/63/553078463.db2.gz	PXXYOLIWFSWZNP-KYJUHHDHSA-P	2	0	624.778	6.846	40	5	in-vitro	KKBBRP
COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N+]2(C)C)OCO4)cc1	ZINC000082190249	553675713	/nfs/dbraw/zinc/67/57/13/553675713.db2.gz	AQJUOAPVBUCVAX-HEVIKAOCSA-N	2	0	712.884	7.083	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000118913751	571443726	/nfs/dbraw/zinc/44/37/26/571443726.db2.gz	GVEAYVLWDAFXET-IKYPREKPSA-N	2	0	572.875	6.111	40	5	in-vitro	KKBBRP
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1Oc1cc(OC)c(OC)cc1C[C@H]1c2cc(OC)c(OC)cc2CC[N+]1(C)C	ZINC000150388071	571470639	/nfs/dbraw/zinc/47/06/39/571470639.db2.gz	XCLBDNOYLJKGLS-HEVIKAOCSA-N	2	0	728.927	7.372	40	5		KKBBRP
COc1ccc(C[C@H]2c3ccccc3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3ccccc3CC[N+]2(C)C)cc1	ZINC000001766825	551695161	/nfs/dbraw/zinc/69/51/61/551695161.db2.gz	CHPHCFWSDPAATF-PXLJZGITSA-N	2	0	548.771	7.320	40	5		KKBBRP
COc1ccc2[nH]c3ccc4cc[n+](CC[NH+]5CCC(C6CC[NH+](CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1	ZINC000004215707	552450003	/nfs/dbraw/zinc/45/00/03/552450003.db2.gz	NHUWXMNVGMRODJ-UHFFFAOYSA-P	4	0	718.946	7.978	40	5	in-man	KKBBRP
C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1	ZINC000005011444	552491975	/nfs/dbraw/zinc/49/19/75/552491975.db2.gz	SDVVSJQTYKFAFR-UHFFFAOYSA-P	2	0	506.566	5.137	40	5		KKBBRP
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2Cc2ccc(OC)cc2)cc1	ZINC000079210003	553670268	/nfs/dbraw/zinc/67/02/68/553670268.db2.gz	OIYMOZFHZYEACX-VBBNTDCGSA-N	2	0	710.956	7.792	40	5		KKBBRP
CC[N+](CC)(CCO[C@H]1Cc2cccc3cccc1c23)CC[N+](CC)(CC)CCO[C@H]1Cc2cccc3cccc1c23	ZINC000104451687	571381013	/nfs/dbraw/zinc/38/10/13/571381013.db2.gz	IISJKVHXEUKMHD-ZPGRZCPFSA-N	2	0	566.830	7.634	40	5		KKBBRP
O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(-c3ccc(-[n+]4nc(-c5ccccc5)nn4-c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1	ZINC000150360049	571463695	/nfs/dbraw/zinc/46/36/95/571463695.db2.gz	ZUGCUBKOENXIHZ-UHFFFAOYSA-N	2	0	686.692	6.219	40	5		KKBBRP
COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH2+]CCCC[NH2+]CCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc43)c2n1	ZINC000150422613	571488482	/nfs/dbraw/zinc/48/84/82/571488482.db2.gz	XVYPVFKAYXSAQZ-UHFFFAOYSA-N	2	0	687.676	7.467	40	5		KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1-c1cc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)C)ccc1OC	ZINC000004273412	552455713	/nfs/dbraw/zinc/45/57/13/552455713.db2.gz	CJOOSZCNPCJIOG-LQFQNGICSA-N	2	0	682.902	7.238	40	5		KKBBRP
CC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000077312211	553663374	/nfs/dbraw/zinc/66/33/74/553663374.db2.gz	GVEAYVLWDAFXET-IEPRWFHKSA-N	2	0	572.875	6.111	40	5	in-vitro	KKBBRP
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2Cc2ccc(OC)cc2)cc1	ZINC000079210004	553670249	/nfs/dbraw/zinc/67/02/49/553670249.db2.gz	OIYMOZFHZYEACX-WWCYQRRUSA-N	2	0	710.956	7.792	40	5		KKBBRP
CC[N+](CC)(CCN1c2ccccc2Sc2ccccc21)CC[N+](CC)(CC)CCN1c2ccccc2Sc2ccccc21	ZINC000104451672	571380971	/nfs/dbraw/zinc/38/09/71/571380971.db2.gz	UUEQHHFHVMAYHA-UHFFFAOYSA-N	2	0	624.964	9.305	40	5		KKBBRP
CC[N+](CC)(CCOc1ccccc1Cc1ccccc1)CC[N+](CC)(CC)CCOc1ccccc1Cc1ccccc1	ZINC000104451692	571381031	/nfs/dbraw/zinc/38/10/31/571381031.db2.gz	STRCMBUIAHAQCM-UHFFFAOYSA-N	2	0	594.884	8.039	40	5		KKBBRP
COc1ccc(C[C@H]2c3ccccc3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3ccccc3CC[N+]2(C)C)cc1	ZINC000001766821	551695163	/nfs/dbraw/zinc/69/51/63/551695163.db2.gz	CHPHCFWSDPAATF-GPOMZPHUSA-N	2	0	548.771	7.320	40	5		KKBBRP
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3	ZINC000004198844	552448417	/nfs/dbraw/zinc/44/84/17/552448417.db2.gz	JFXBEKISTKFVAB-ROJLCIKYSA-N	2	0	652.832	7.452	40	5		KKBBRP
COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(-c3cc(C[C@H]4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3O)c1)[N+](C)(C)CC2	ZINC000004273408	552455726	/nfs/dbraw/zinc/45/57/26/552455726.db2.gz	LVORPGXIHUEJFS-AQOUDTPCSA-P	2	0	654.848	6.632	40	5		KKBBRP
COc1cc2c(cc1OC)[C@H](Cc1ccc(O)c(-c3cc(C[C@H]4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3O)c1)[N+](C)(C)CC2	ZINC000004273410	552455729	/nfs/dbraw/zinc/45/57/29/552455729.db2.gz	LVORPGXIHUEJFS-HEVIKAOCSA-P	2	0	654.848	6.632	40	5		KKBBRP
CC[N+](C)(CC)CCSC(=O)Nc1ccc(Cc2ccc(NC(=O)SCC[N+](C)(CC)CC)cc2)cc1	ZINC000005046355	552492729	/nfs/dbraw/zinc/49/27/29/552492729.db2.gz	WUCCZRIGAVNWLS-UHFFFAOYSA-P	2	0	546.847	6.780	40	5		KKBBRP
COc1ccc2c(c1)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)ccc5CC[N+]4(C)C)ccc3OC)cc1)[N+](C)(C)CC2	ZINC000005369722	552500080	/nfs/dbraw/zinc/50/00/80/552500080.db2.gz	XPTZLWPVLRHFHQ-FZNHDDJXSA-N	2	0	608.823	7.337	40	5		KKBBRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H]([NH+]5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C	ZINC000019685786	553615339	/nfs/dbraw/zinc/61/53/39/553615339.db2.gz	BGSZAXLLHYERSY-FJXPXISUSA-N	2	0	557.840	5.966	40	5		KKBBRP
CC[NH+](CC)CCN(C(=O)OCCOC(=O)N(CC[NH+](CC)CC)c1cccc2sc3ccccc3c(=O)c21)c1cccc2sc3ccccc3c(=O)c21	ZINC000150391356	571473616	/nfs/dbraw/zinc/47/36/16/571473616.db2.gz	KDVRTSIMMDQTOP-UHFFFAOYSA-N	2	0	766.986	8.413	40	5		KKBBRP
COc1ccc(C[N+](C)(Cc2ccc(OC)cc2)C[C@@H]2OC(C)(C(C)(C)C)O[C@H]2C[N+](C)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1	ZINC000161574715	571531019	/nfs/dbraw/zinc/53/10/19/571531019.db2.gz	KGLGEAXTKZVRIS-COCZKOEFSA-N	2	0	712.972	8.261	40	5		KKBBRP
C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc([N+](=O)[O-])cc45)cc3[N+](=O)[O-])cc2)cc1	ZINC000004773611	552481460	/nfs/dbraw/zinc/48/14/60/552481460.db2.gz	WCAXYNQWNUORFD-UHFFFAOYSA-P	2	0	551.563	5.045	40	5		KKBBRP
COc1ccc2c(c1)[C@@H](Cc1ccc(OC)c(Oc3ccc(C[C@H]4c5cc(OC)ccc5CC[N+]4(C)C)cc3)c1)[N+](C)(C)CC2	ZINC000005369720	552500068	/nfs/dbraw/zinc/50/00/68/552500068.db2.gz	XPTZLWPVLRHFHQ-PQQNNWGCSA-N	2	0	608.823	7.337	40	5		KKBBRP
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[N@H+](C)CC2)[NH+](C)CC4	ZINC000095612501	553705838	/nfs/dbraw/zinc/70/58/38/553705838.db2.gz	PUAVTDKYTXNVBU-OIDHKYIRSA-N	2	0	757.840	8.281	40	5	in-vitro	KKBBRP
CC[N+](CCCCCCCCCC[N+](CC)(c1ccccn1)c1ccccn1)(c1ccccn1)c1ccccn1	ZINC000031924640	553861943	/nfs/dbraw/zinc/86/19/43/553861943.db2.gz	VLKVQOAOVKGHMH-UHFFFAOYSA-N	2	0	538.784	8.405	40	5		KKBBRP
c1ccc(C[N+]2(Cc3ccccc3)CC[N+](Cc3ccccc3)(Cc3ccccc3)[C@H]3CCCC[C@H]32)cc1	ZINC000104339994	571379339	/nfs/dbraw/zinc/37/93/39/571379339.db2.gz	RRLMDROXBSLWAT-TYHGNQNSSA-N	2	0	502.746	7.746	40	5		KKBBRP
C=C(NCC[N+](CC)(CC)Cc1ccccc1Cl)C(=C)N(C)CC[N+](CC)(CC)Cc1ccccc1Cl	ZINC000105343721	571403343	/nfs/dbraw/zinc/40/33/43/571403343.db2.gz	BQOUQQNSWHNDFK-UHFFFAOYSA-N	2	0	547.659	6.956	40	5		KKBBRP