smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000408702524	1071447232	/nfs/dbraw/zinc/44/72/32/1071447232.db2.gz	HKSFGJUOQOQSNP-LEAFIULHSA-N	0	3	540.617	5.165	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000408702524	1071447238	/nfs/dbraw/zinc/44/72/38/1071447238.db2.gz	HKSFGJUOQOQSNP-LEAFIULHSA-N	0	3	540.617	5.165	40	30		KKEBHN
CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccncc3)c2C)cc1C(C)C	ZINC000409299709	1072099132	/nfs/dbraw/zinc/09/91/32/1072099132.db2.gz	RVSLSZWPXLZXCA-UHFFFAOYSA-N	0	3	519.649	6.579	40	30		KKEBHN
CN=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NC)Nc4ccccc4)cc3)cc2)cc1	ZINC000004722970	552472788	/nfs/dbraw/zinc/47/27/88/552472788.db2.gz	CYQJLQDNYFNENI-UHFFFAOYSA-N	0	3	580.692	6.787	40	30		KKEBHN
c1ccc(N=C2C=CC(=C(C3CCC(Nc4ccccc4)CC3)C3CCC(Nc4ccccc4)CC3)C=C2)cc1	ZINC000005104161	552493746	/nfs/dbraw/zinc/49/37/46/552493746.db2.gz	XGBOZYARZKZSHV-UHFFFAOYSA-N	0	3	527.756	9.524	40	30		KKEBHN
CC(C)(C)N=C(CCN1CCN(CCC(=NC(C)(C)C)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1	ZINC000022861077	553762851	/nfs/dbraw/zinc/76/28/51/553762851.db2.gz	NXZVLACILRJBDQ-UHFFFAOYSA-N	0	3	559.630	6.928	40	30		KKEBHN
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(CO/N=C\c4ccccc4)nn3cnc1O2	ZINC000033531452	553961749	/nfs/dbraw/zinc/96/17/49/553961749.db2.gz	PUZXRQRUDJOUFK-PCYMAAINSA-N	0	3	503.522	5.048	40	30		KKEBHN
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000035147512	554036002	/nfs/dbraw/zinc/03/60/02/554036002.db2.gz	GMYJSCPAXCYOLB-DEOSSOPVSA-N	0	3	501.926	5.551	40	30		KKEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164999	554039038	/nfs/dbraw/zinc/03/90/38/554039038.db2.gz	ZYVXMQAMODTKCX-SANMLTNESA-N	0	3	511.534	5.214	40	30		KKEBHN
C=CCN(CC=C)C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	ZINC000098048110	554159469	/nfs/dbraw/zinc/15/94/69/554159469.db2.gz	SOCXMZYSKGWWTG-QGZVFWFLSA-N	0	3	572.228	5.039	40	30		KKEBHN
CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccccc1[N+](=O)[O-]	ZINC000059102909	554378867	/nfs/dbraw/zinc/37/88/67/554378867.db2.gz	FBQUHJLCMCGKGC-HHHXNRCGSA-N	0	3	522.642	7.103	40	30		KKEBHN
CC12CC(CN1/C=N\c1c(C#N)c(-c3ccccc3)c(-c3ccccc3)n1Cc1ccccc1)CC(C)(C)C2	ZINC000101560300	554797303	/nfs/dbraw/zinc/79/73/03/554797303.db2.gz	VUXIBIHOPWQBEM-HNTVUGGQSA-N	0	3	512.701	8.302	40	30		KKEBHN
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C	ZINC000068250550	562716300	/nfs/dbraw/zinc/71/63/00/562716300.db2.gz	SADXACCFNXBCFY-IYNHSRRRSA-N	0	3	583.092	6.465	40	30	in-vitro	KKEBHN
C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](/N=C/c7ccccc7[O-])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1	ZINC000118936350	571447947	/nfs/dbraw/zinc/44/79/47/571447947.db2.gz	OGVVMTHUBVIIOA-LIMWBFFQSA-N	0	3	534.785	6.170	40	30		KKEBHN
CN(C)c1ccc2c(c1)nc1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000150362518	571463976	/nfs/dbraw/zinc/46/39/76/571463976.db2.gz	OWUSRYPHBSRSED-GXEKLJSESA-N	0	3	697.898	5.734	40	30		KKEBHN
O=C1C=CC(=[NH+][N-]c2ccc(Cl)cc2Cl)C=C1C=NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000408728026	1071598330	/nfs/dbraw/zinc/59/83/30/1071598330.db2.gz	ZGYAKZDPJVNPMI-KWKFEIGFSA-N	0	3	564.437	5.748	40	30		KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2c3c(c(OC)c4c2CCN(C)C4)OCO3)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	ZINC001547204070	1073189497	/nfs/dbraw/zinc/18/94/97/1073189497.db2.gz	BBFXZGQZWNDYLN-VTIRTNGLSA-N	0	3	763.196	5.036	40	30		KKEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1	ZINC000000950889	551589211	/nfs/dbraw/zinc/58/92/11/551589211.db2.gz	KPONMRUJQNUCBT-SDHOMARFSA-N	0	3	550.036	5.220	40	30		KKEBHN
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000070687392	553606735	/nfs/dbraw/zinc/60/67/35/553606735.db2.gz	YFSJFJGUSDZTSP-JRTFXYFXSA-N	0	3	535.128	5.574	40	30		KKEBHN
CN(C)c1ccc2c(c1)nc1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000082190468	553675835	/nfs/dbraw/zinc/67/58/35/553675835.db2.gz	JYRZNFYQWHJSJA-XFETZTPGSA-N	0	3	695.882	5.942	40	30		KKEBHN
CC1=C(C(=O)O[C@H]2C[C@H](C(C)C)CC[C@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000035183002	554040985	/nfs/dbraw/zinc/04/09/85/554040985.db2.gz	ZEUGPSTVNISKOV-CLEYMPJWSA-N	0	3	500.595	6.167	40	30		KKEBHN
C=C(Br)Cc1cc(-c2cc(CC(=C)Br)c([O-])c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1[O-]	ZINC000098174857	554176865	/nfs/dbraw/zinc/17/68/65/554176865.db2.gz	ONPWJGBNESHRBZ-UHFFFAOYSA-N	0	3	594.432	7.351	40	30		KKEBHN
CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000100996240	554551090	/nfs/dbraw/zinc/55/10/90/554551090.db2.gz	HNYGVFNSMCPWFM-ULNSLHSMSA-N	0	3	543.620	6.385	40	30		KKEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1	ZINC000102860662	555090875	/nfs/dbraw/zinc/09/08/75/555090875.db2.gz	KPONMRUJQNUCBT-DSNGMDLFSA-N	0	3	550.036	5.220	40	30		KKEBHN
O=C1CC[C@@]2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1	ZINC000034633835	562039407	/nfs/dbraw/zinc/03/94/07/562039407.db2.gz	YHOXIEXEPIIKMD-MGBGTMOVSA-N	0	3	528.092	6.969	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(OC)cc2OC)C(=C([O-])c2ccc(C)cc2)C(=O)[C@@H]1O	ZINC000112009976	571433639	/nfs/dbraw/zinc/43/36/39/571433639.db2.gz	IVQMKIKIJKQYOT-MVSFAKPFSA-N	0	3	524.702	5.675	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(OC)cc2OC)C(C(=O)c2ccc(C)cc2)=C([O-])[C@@H]1O	ZINC000112009976	571433640	/nfs/dbraw/zinc/43/36/40/571433640.db2.gz	IVQMKIKIJKQYOT-MVSFAKPFSA-N	0	3	524.702	5.675	40	30		KKEBHN
CN(C)c1ccc2c(c1)nc1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000150362523	571463937	/nfs/dbraw/zinc/46/39/37/571463937.db2.gz	OWUSRYPHBSRSED-PSJPIIKHSA-N	0	3	697.898	5.734	40	30		KKEBHN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@@H](N[C@@H](C)c1ccccc1)C1=CCOC1=O	ZINC000226313224	572136058	/nfs/dbraw/zinc/13/60/58/572136058.db2.gz	JULIWOLIFLDVRD-KVNKESNBSA-N	0	3	537.697	5.463	40	30		KKEBHN
CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1	ZINC000299888292	572141166	/nfs/dbraw/zinc/14/11/66/572141166.db2.gz	DIPBYRMTSXMCIM-WQWAFVIESA-N	0	3	551.816	6.223	40	30		KKEBHN
C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OCC)c1OCc1ccc(I)cc1	ZINC000408603969	572273789	/nfs/dbraw/zinc/27/37/89/572273789.db2.gz	HXJUKOBVKOVADX-DHZHZOJOSA-N	0	3	575.359	5.277	40	30		KKEBHN
COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	ZINC000408606832	572275045	/nfs/dbraw/zinc/27/50/45/572275045.db2.gz	QXVWACVTJSDWIE-DHINHOHASA-N	0	3	579.635	5.077	40	30		KKEBHN
CCCC[C@@H](CC)COC1=CC(=O)C(=C2N=C(c3ccc(OC)cc3)NC(=C3C=CC(OC[C@H](CC)CCCC)=CC3=O)N2)C=C1	ZINC000100736011	1069698137	/nfs/dbraw/zinc/69/81/37/1069698137.db2.gz	LCULPNBYCKULDR-DVXLFEMQSA-N	0	3	627.826	7.569	40	30	in-vitro	KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	ZINC001547138304	1073176210	/nfs/dbraw/zinc/17/62/10/1073176210.db2.gz	GNOUIRPTNDVAJH-IXURGBRSSA-N	0	3	681.182	5.375	40	30		KKEBHN
COc1cc(-c2cc(-c3ccccc3)nc(SCCN3CCCCC3)c2C#N)ccc1OCc1ccccc1	ZINC000006136409	552541644	/nfs/dbraw/zinc/54/16/44/552541644.db2.gz	WLXZOSHGRDYECD-UHFFFAOYSA-N	0	3	535.713	7.453	40	30		KKEBHN
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1	ZINC000008214551	552984423	/nfs/dbraw/zinc/98/44/23/552984423.db2.gz	DIPBYRMTSXMCIM-DYQBFCJTSA-N	0	3	551.816	6.223	40	30		KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1	ZINC000097965905	553906206	/nfs/dbraw/zinc/90/62/06/553906206.db2.gz	WRYAGOKYPGUGFF-JIPAMIDGSA-N	0	3	533.548	5.057	40	30		KKEBHN
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(CO/N=C\c4ccccc4)nn3cnc1O2	ZINC000033531451	553961702	/nfs/dbraw/zinc/96/17/02/553961702.db2.gz	PUZXRQRUDJOUFK-ZZJXEYPFSA-N	0	3	503.522	5.048	40	30		KKEBHN
CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1	ZINC000097974332	553968417	/nfs/dbraw/zinc/96/84/17/553968417.db2.gz	PTWRBAYAPDVZGR-JNTXQERPSA-N	0	3	767.868	7.843	40	30		KKEBHN
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(Br)c(=O)[n-]c3=O)C[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000097974095	553968569	/nfs/dbraw/zinc/96/85/69/553968569.db2.gz	VWNYGIQUZLZCRC-QMTPQUJBSA-N	0	3	809.695	7.274	40	30		KKEBHN
C=CCN(CC=C)C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21	ZINC000098048109	554159522	/nfs/dbraw/zinc/15/95/22/554159522.db2.gz	SOCXMZYSKGWWTG-KRWDZBQOSA-N	0	3	572.228	5.039	40	30		KKEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4Cl)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000059090838	554373890	/nfs/dbraw/zinc/37/38/90/554373890.db2.gz	YJZLKMNLBXIFLT-VWLOTQADSA-N	0	3	566.397	6.213	40	30		KKEBHN
CC1=C(C(=O)O[C@@H]2C[C@H](C(C)C)CC[C@@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000227224880	572150955	/nfs/dbraw/zinc/15/09/55/572150955.db2.gz	ZEUGPSTVNISKOV-PLXITOTLSA-N	0	3	500.595	6.167	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2	ZINC000001239844	551630588	/nfs/dbraw/zinc/63/05/88/551630588.db2.gz	ZUISLRHBEHGXKF-VABKMULXSA-N	0	3	534.981	5.111	40	30		KKEBHN
CCC(=O)C(CCN1CCC(N2c3ccccc3[C@@H](CCC#N)C2=O)CC1)(c1ccccc1)c1ccccc1	ZINC000017250192	553591798	/nfs/dbraw/zinc/59/17/98/553591798.db2.gz	APTBROYJIPBUOM-SSEXGKCCSA-N	0	3	519.689	6.240	40	30		KKEBHN
CCOC(=O)c1ccc(NC(CCN2CCN(CCC(=NC(C)(C)C)Nc3ccc(C(=O)OCC)cc3)CC2)=NC(C)(C)C)cc1	ZINC000022861074	553762872	/nfs/dbraw/zinc/76/28/72/553762872.db2.gz	UBEXCWZOZLQMGO-UHFFFAOYSA-N	0	3	634.866	5.974	40	30		KKEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164997	554039057	/nfs/dbraw/zinc/03/90/57/554039057.db2.gz	ZYVXMQAMODTKCX-AREMUKBSSA-N	0	3	511.534	5.214	40	30		KKEBHN
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C\CN(C)C	ZINC000038153325	554273394	/nfs/dbraw/zinc/27/33/94/554273394.db2.gz	JWNPDZNEKVCWMY-CLFYSBASSA-N	0	3	557.054	5.932	40	30	in-vitro	KKEBHN
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1	ZINC000059103261	554379141	/nfs/dbraw/zinc/37/91/41/554379141.db2.gz	LMWKGESBAOKUMD-XMMPIXPASA-N	0	3	546.377	5.660	40	30		KKEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000101125940	554645172	/nfs/dbraw/zinc/64/51/72/554645172.db2.gz	RVQGPYWMGTXOPQ-HJOGWXRNSA-N	0	3	504.011	5.512	40	30		KKEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1	ZINC000101126050	554645206	/nfs/dbraw/zinc/64/52/06/554645206.db2.gz	KPONMRUJQNUCBT-DSITVLBTSA-N	0	3	550.036	5.220	40	30		KKEBHN
CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC	ZINC000101249681	554693842	/nfs/dbraw/zinc/69/38/42/554693842.db2.gz	GZCWSEBHFBQBQX-KCHLEUMXSA-N	0	3	511.578	5.187	40	30		KKEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000102862274	555092296	/nfs/dbraw/zinc/09/22/96/555092296.db2.gz	WVECGOSHLCROMP-TZRRMPRUSA-N	0	3	520.010	5.212	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC	ZINC000112009980	571433595	/nfs/dbraw/zinc/43/35/95/571433595.db2.gz	IVQMKIKIJKQYOT-IZEXYCQBSA-N	0	3	524.702	5.675	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC	ZINC000112009980	571433596	/nfs/dbraw/zinc/43/35/96/571433596.db2.gz	IVQMKIKIJKQYOT-IZEXYCQBSA-N	0	3	524.702	5.675	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000112009708	571433605	/nfs/dbraw/zinc/43/36/05/571433605.db2.gz	FJOIKWMIYNVPJH-WNJJXGMVSA-N	0	3	543.546	6.420	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000112009708	571433606	/nfs/dbraw/zinc/43/36/06/571433606.db2.gz	FJOIKWMIYNVPJH-WNJJXGMVSA-N	0	3	543.546	6.420	40	30		KKEBHN
CCCC[C@@H](CC)COC1=CC(=O)C(=C2NC(c3ccc(OC)cc3)=NC(=C3C=CC(OC[C@@H](CC)CCCC)=CC3=O)N2)C=C1	ZINC000100736009	1069698189	/nfs/dbraw/zinc/69/81/89/1069698189.db2.gz	LCULPNBYCKULDR-JMWLZESXSA-N	0	3	627.826	7.569	40	30	in-vitro	KKEBHN
C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1OCc1ccc(Br)cc1	ZINC000409335025	1070854750	/nfs/dbraw/zinc/85/47/50/1070854750.db2.gz	YJWOWITZYLFHJM-JXMROGBWSA-N	0	3	514.332	5.045	40	30		KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccc(SC)cc2)C(=O)C[C@H]1C	ZINC001547138746	1073180719	/nfs/dbraw/zinc/18/07/19/1073180719.db2.gz	RATUPLXBSVHMMC-BPCLAURUSA-N	0	3	683.267	6.369	40	30		KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2c3c(c(OC)c4c2CCN(C)C4)OCO3)c2ccc(SC)cc2)C(=O)C[C@H]1C	ZINC001547139566	1073187833	/nfs/dbraw/zinc/18/78/33/1073187833.db2.gz	TWGDTOLPAMSIMY-UPLNVPFJSA-N	0	3	765.281	6.030	40	30		KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CCN(C)C4)OCO3)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	ZINC001547204065	1073189449	/nfs/dbraw/zinc/18/94/49/1073189449.db2.gz	BBFXZGQZWNDYLN-PXHCOSFKSA-N	0	3	763.196	5.036	40	30		KKEBHN
Cc1nc2n(c(=O)c1CC[NH+]1CCC(/C(=N\[O-])c3ccc(F)cc3N3CCC(c4noc5cc(F)ccc54)CC3)CC1)CCCC2	ZINC000077292687	553659740	/nfs/dbraw/zinc/65/97/40/553659740.db2.gz	GQIQUGILXGRQGO-YQOUJOJOSA-N	0	3	630.740	5.824	40	30	in-vitro	KKEBHN
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C	ZINC000028124370	553837858	/nfs/dbraw/zinc/83/78/58/553837858.db2.gz	NERXPXBELDBEPZ-RMKNXTFCSA-N	0	3	574.056	6.677	40	30	investigational	KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1OC	ZINC000097965914	553906141	/nfs/dbraw/zinc/90/61/41/553906141.db2.gz	KFJAQLDXMIMFBS-XXXPLJJBSA-N	0	3	598.019	5.719	40	30		KKEBHN
CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)NN(c4ccc(C)cc4)[C@@H]3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1	ZINC000059662889	554421111	/nfs/dbraw/zinc/42/11/11/554421111.db2.gz	AWQIGYHSXMJKPC-CJOLORSDSA-N	0	3	634.777	5.565	40	30		KKEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000102912246	555143030	/nfs/dbraw/zinc/14/30/30/555143030.db2.gz	RVQGPYWMGTXOPQ-TZRRMPRUSA-N	0	3	504.011	5.512	40	30		KKEBHN
c1ccc(C(/C(=N\c2ccc(Cc3ccc(/N=C(/C(c4ccccc4)c4ccccc4)N4CC4)cc3)cc2)N2CC2)c2ccccc2)cc1	ZINC000102948314	555172161	/nfs/dbraw/zinc/17/21/61/555172161.db2.gz	ZMQAGNTVNFAVCU-SGXDOXMUSA-N	0	3	636.843	9.633	40	30		KKEBHN
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1CCCN1C	ZINC000068250554	562716292	/nfs/dbraw/zinc/71/62/92/562716292.db2.gz	SADXACCFNXBCFY-YKATVRGKSA-N	0	3	583.092	6.465	40	30		KKEBHN
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(Br)c1OCc1ccc(C#N)cc1	ZINC000215054068	571582735	/nfs/dbraw/zinc/58/27/35/571582735.db2.gz	YCIYXRALAFRMAB-FSJBWODESA-N	0	3	614.315	6.907	40	30		KKEBHN
COc1cc(OC)c(C2[C@H](C(=O)C(F)(F)F)C=C[C@H]2C(=O)C(F)(F)F)cc1C1C(C(=O)C(F)(F)F)C=C[C@H]1C(=O)C(F)(F)F	ZINC000254743205	572303395	/nfs/dbraw/zinc/30/33/95/572303395.db2.gz	SLJBEDAKGXSCKD-DDHJBXDOSA-N	0	3	654.400	6.001	40	30		KKEBHN
O=C1C=CC(=[NH+][N-]c2ccc(Cl)cc2Cl)C=C1C=NNc1nc(N2CCCC2)nc(N2CCOCC2)n1	ZINC000408723953	1071527090	/nfs/dbraw/zinc/52/70/90/1071527090.db2.gz	BAGKJJZTPUTTGJ-YYOCBLCCSA-N	0	3	542.431	5.182	40	30		KKEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000095909125	553714759	/nfs/dbraw/zinc/71/47/59/553714759.db2.gz	WVECGOSHLCROMP-SGNDLWITSA-N	0	3	520.010	5.212	40	30		KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1	ZINC000097965904	553906202	/nfs/dbraw/zinc/90/62/02/553906202.db2.gz	WRYAGOKYPGUGFF-MLAXKWQRSA-N	0	3	533.548	5.057	40	30		KKEBHN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000035147533	554036197	/nfs/dbraw/zinc/03/61/97/554036197.db2.gz	OWQWXHSYRHGCRA-AREMUKBSSA-N	0	3	511.534	5.296	40	30		KKEBHN
CN1CCc2nc(SCC(=O)Nc3ncc(Br)cc3Br)c(C#N)c(-c3ccsc3)c2C1	ZINC000101648806	554816095	/nfs/dbraw/zinc/81/60/95/554816095.db2.gz	VVOVGEZCWGMTBE-UHFFFAOYSA-N	0	3	579.343	5.320	40	30		KKEBHN
CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102713365	555017599	/nfs/dbraw/zinc/01/75/99/555017599.db2.gz	HNYGVFNSMCPWFM-SSBOKUKZSA-N	0	3	543.620	6.385	40	30		KKEBHN
O=C(C=Cc1ccccc1)C(C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1OC(=O)c2ccccc21	ZINC000104293984	571378455	/nfs/dbraw/zinc/37/84/55/571378455.db2.gz	OELAZIOOJNXHDH-WNTHFTCUSA-N	0	3	527.882	5.677	40	30		KKEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1	ZINC000136133197	571449180	/nfs/dbraw/zinc/44/91/80/571449180.db2.gz	KPONMRUJQNUCBT-CCDWMCETSA-N	0	3	550.036	5.220	40	30		KKEBHN
COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	ZINC000408606833	572275058	/nfs/dbraw/zinc/27/50/58/572275058.db2.gz	QXVWACVTJSDWIE-VGZDNEPHSA-N	0	3	579.635	5.077	40	30		KKEBHN
CC1=C(C(=O)O[C@@H]2C[C@H](C(C)C)CC[C@@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000254569994	572302991	/nfs/dbraw/zinc/30/29/91/572302991.db2.gz	ZEUGPSTVNISKOV-OBKRPBHESA-N	0	3	500.595	6.167	40	30		KKEBHN
CCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	ZINC000206170377	1069687709	/nfs/dbraw/zinc/68/77/09/1069687709.db2.gz	AZYWQCYEKYWTOW-UHFFFAOYSA-N	0	3	558.178	8.897	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000408702520	1071447206	/nfs/dbraw/zinc/44/72/06/1071447206.db2.gz	HKSFGJUOQOQSNP-LBNVMWSVSA-N	0	3	540.617	5.165	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000408702520	1071447210	/nfs/dbraw/zinc/44/72/10/1071447210.db2.gz	HKSFGJUOQOQSNP-LBNVMWSVSA-N	0	3	540.617	5.165	40	30		KKEBHN
O=C1C=CC(=[NH+][N-]c2cccc(Cl)c2)C=C1C=NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000408725306	1071520641	/nfs/dbraw/zinc/52/06/41/1071520641.db2.gz	DZGPQGDUOXIIAH-KSHSGKCPSA-N	0	3	529.992	5.094	40	30		KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC	ZINC000097965906	553906159	/nfs/dbraw/zinc/90/61/59/553906159.db2.gz	SAETTWUXJQIOON-ODZOYHDZSA-N	0	3	563.574	5.065	40	30		KKEBHN
O=C(C=Cc1ccccc1)C(C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1OC(=O)c2ccccc21	ZINC000102944633	555171454	/nfs/dbraw/zinc/17/14/54/555171454.db2.gz	OELAZIOOJNXHDH-BYWUYWJYSA-N	0	3	527.882	5.677	40	30		KKEBHN
CCCCCCCn1ccnc1NCCCCCCCCCCNc1nccn1CCCCCCC	ZINC000104272111	571378226	/nfs/dbraw/zinc/37/82/26/571378226.db2.gz	LUXCEXHTJJVUQA-UHFFFAOYSA-N	0	3	500.820	8.665	40	30		KKEBHN
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000105374106	571404492	/nfs/dbraw/zinc/40/44/92/571404492.db2.gz	YFSJFJGUSDZTSP-MZOPEDIESA-N	0	3	535.128	5.574	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000112010342	571433711	/nfs/dbraw/zinc/43/37/11/571433711.db2.gz	BNOTZWSAAKIEFC-WNJJXGMVSA-N	0	3	575.544	5.826	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C([O-])=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000112010342	571433712	/nfs/dbraw/zinc/43/37/12/571433712.db2.gz	BNOTZWSAAKIEFC-WNJJXGMVSA-N	0	3	575.544	5.826	40	30		KKEBHN
C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(OCC)c1OCC	ZINC000215053148	571582743	/nfs/dbraw/zinc/58/27/43/571582743.db2.gz	MNTKNJCPUUMLAT-KGENOOAVSA-N	0	3	502.430	6.212	40	30		KKEBHN
CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000328959336	572146799	/nfs/dbraw/zinc/14/67/99/572146799.db2.gz	ATFLMUZSSOMQPO-UHFFFAOYSA-N	0	3	553.429	5.641	40	30		KKEBHN
CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@H]1C2=C(C)NN1c1ccc(C)cc1	ZINC000254397669	572302542	/nfs/dbraw/zinc/30/25/42/572302542.db2.gz	AWQIGYHSXMJKPC-BELKZRLFSA-N	0	3	634.777	5.565	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000408702402	1071448007	/nfs/dbraw/zinc/44/80/07/1071448007.db2.gz	BNOTZWSAAKIEFC-LITSAYRRSA-N	0	3	575.544	5.826	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000408702402	1071448014	/nfs/dbraw/zinc/44/80/14/1071448014.db2.gz	BNOTZWSAAKIEFC-LITSAYRRSA-N	0	3	575.544	5.826	40	30		KKEBHN
Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(C)n1-c1ccncc1	ZINC000409324422	1072266224	/nfs/dbraw/zinc/26/62/24/1072266224.db2.gz	SLSGHDZLXCFUMS-UHFFFAOYSA-N	0	3	504.432	5.891	40	30		KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CCN(C)C4)OCO3)c2ccc(SC)cc2)C(=O)C[C@H]1C	ZINC001547139565	1073187792	/nfs/dbraw/zinc/18/77/92/1073187792.db2.gz	TWGDTOLPAMSIMY-BUPUVRFGSA-N	0	3	765.281	6.030	40	30		KKEBHN
CC(=NC1CCCCC1)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=NC4CCCCC4)cc3)cc2)cc1	ZINC000008622568	553103349	/nfs/dbraw/zinc/10/33/49/553103349.db2.gz	UWRIROXUNAQDBB-UHFFFAOYSA-N	0	3	592.788	8.136	40	30		KKEBHN
CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC	ZINC000017949136	553600720	/nfs/dbraw/zinc/60/07/20/553600720.db2.gz	GZCWSEBHFBQBQX-PKTNWEFCSA-N	0	3	511.578	5.187	40	30		KKEBHN
COC(=O)c1ccccc1NC(CCN1CCN(CCC(=NC(C)(C)C)Nc2ccccc2C(=O)OC)CC1)=NC(C)(C)C	ZINC000022861084	553762861	/nfs/dbraw/zinc/76/28/61/553762861.db2.gz	HEKFFGCUTJETPA-UHFFFAOYSA-N	0	3	606.812	5.194	40	30		KKEBHN
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(CO/N=C\c4ccccc4Cl)nn3cnc1O2	ZINC000097965909	553906151	/nfs/dbraw/zinc/90/61/51/553906151.db2.gz	QSKKQVVVTIYOEF-BIRDKGHYSA-N	0	3	537.967	5.701	40	30		KKEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164069	554036960	/nfs/dbraw/zinc/03/69/60/554036960.db2.gz	QJSYMLJHSAVXEK-FUCFDFLFSA-N	0	3	523.545	5.305	40	30		KKEBHN
O[C@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000100238902	554259655	/nfs/dbraw/zinc/25/96/55/554259655.db2.gz	GUIKQUJMAFJGMC-LLVKDONJSA-N	0	3	595.318	5.866	40	30		KKEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4Cl)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000059090836	554373831	/nfs/dbraw/zinc/37/38/31/554373831.db2.gz	YJZLKMNLBXIFLT-RUZDIDTESA-N	0	3	566.397	6.213	40	30		KKEBHN
CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c(=O)c(CCN3CCC(c4noc5cc(F)ccc54)CC3)c(C)nc21	ZINC000068151121	554538385	/nfs/dbraw/zinc/53/83/85/554538385.db2.gz	VOMKSBFLAZZBOW-UMSFTDKQSA-N	0	3	664.907	9.114	40	30	in-man	KKEBHN
C=C(C)[C@@]12C[C@@H](C)[C@]34O[C@@](Cc5ccccc5)(O[C@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@@]1(O)C(=O)C(C)=C[C@H]14)O2	ZINC000150338972	571457237	/nfs/dbraw/zinc/45/72/37/571457237.db2.gz	TZUJORCXGLGWDV-UIXGLXRKSA-N	0	3	754.614	5.349	40	30	in-vitro	KKEBHN
CN(C)CCC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1	ZINC000005808162	552509366	/nfs/dbraw/zinc/50/93/66/552509366.db2.gz	FXGBGJLQKQQDAF-BEQMOXJMSA-N	0	3	512.264	6.130	40	30		KKEBHN
CC(C)(C)N=C(CCN1CCN(CCC(=NC(C)(C)C)Nc2c(Cl)cccc2Cl)CC1)Nc1c(Cl)cccc1Cl	ZINC000022861079	553762878	/nfs/dbraw/zinc/76/28/78/553762878.db2.gz	NHPILMAOBWLPAV-UHFFFAOYSA-N	0	3	628.520	8.234	40	30		KKEBHN
CCCCCCCCCCCCCCCCCC[N+]1=C(/C=N/c2c([O-])ccc3ncccc32)C(C)(C)c2ccccc21	ZINC000097968787	553934341	/nfs/dbraw/zinc/93/43/41/553934341.db2.gz	RFYBNZZLVSVCNB-UHFFFAOYSA-O	0	3	568.870	10.981	40	30		KKEBHN
CNc1ncnc2c1[nH]c(=O)n2[C@H]1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1	ZINC000097974340	553968437	/nfs/dbraw/zinc/96/84/37/553968437.db2.gz	DASRUYWXAYMUQC-MICLYWDSSA-N	0	3	783.867	7.136	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2	ZINC000097986506	554024632	/nfs/dbraw/zinc/02/46/32/554024632.db2.gz	ZUISLRHBEHGXKF-ZRBLBEILSA-N	0	3	534.981	5.111	40	30		KKEBHN
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3ccccc3[N+](=O)[O-])c2c1	ZINC000035164071	554037192	/nfs/dbraw/zinc/03/71/92/554037192.db2.gz	QJSYMLJHSAVXEK-IUKPUOCZSA-N	0	3	523.545	5.305	40	30		KKEBHN
O[C@@H](CNCc1ccccc1)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100238868	554259668	/nfs/dbraw/zinc/25/96/68/554259668.db2.gz	GFXCFMCAMAKGAX-LBPRGKRZSA-N	0	3	527.321	5.283	40	30		KKEBHN
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1	ZINC000059103262	554379103	/nfs/dbraw/zinc/37/91/03/554379103.db2.gz	LMWKGESBAOKUMD-DEOSSOPVSA-N	0	3	546.377	5.660	40	30		KKEBHN
CCN(CC)c1ccc(NC2C=C(NC(C)=O)C(=O)C=C2NC(=O)COc2ccc(CC(C)(C)C)cc2CC(C)(C)C)cc1	ZINC000100998824	554551800	/nfs/dbraw/zinc/55/18/00/554551800.db2.gz	SDQRCAROWDCJKU-GDLZYMKVSA-N	0	3	602.820	6.172	40	30		KKEBHN
CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1OCC	ZINC000102767798	555055808	/nfs/dbraw/zinc/05/58/08/555055808.db2.gz	GZCWSEBHFBQBQX-OZNIXHKMSA-N	0	3	511.578	5.187	40	30		KKEBHN
O=C(C=Cc1ccccc1)C(C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1OC(=O)c2ccccc21	ZINC000102944628	555171471	/nfs/dbraw/zinc/17/14/71/555171471.db2.gz	OELAZIOOJNXHDH-BVXFVOQJSA-N	0	3	527.882	5.677	40	30		KKEBHN
C#CCCCC(=O)N1C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]1COC(c1ccc(OC)cc1)c1ccc(OC)cc1	ZINC000205999563	571572379	/nfs/dbraw/zinc/57/23/79/571572379.db2.gz	UPFVVGORIQTMAL-DVKWQIRNSA-N	0	3	637.758	6.875	40	30		KKEBHN
C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC	ZINC000215054299	571582711	/nfs/dbraw/zinc/58/27/11/571582711.db2.gz	RMKKZPKUFOMIMM-WOJGMQOQSA-N	0	3	584.229	5.311	40	30		KKEBHN
CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)NN1c1ccc(C)cc1	ZINC000254397675	572302497	/nfs/dbraw/zinc/30/24/97/572302497.db2.gz	AWQIGYHSXMJKPC-ZOVOHDQASA-N	0	3	634.777	5.565	40	30		KKEBHN
CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)NN1c1ccc(C)cc1	ZINC000254397671	572302538	/nfs/dbraw/zinc/30/25/38/572302538.db2.gz	AWQIGYHSXMJKPC-IQYJFXPJSA-N	0	3	634.777	5.565	40	30		KKEBHN
CC(=NCc1ccccc1)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=NCc4ccccc4)cc3)cc2)cc1	ZINC000004801943	552486799	/nfs/dbraw/zinc/48/67/99/552486799.db2.gz	DADVVIPXPWDWHX-UHFFFAOYSA-N	0	3	608.746	7.871	40	30		KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1	ZINC000097965911	553906121	/nfs/dbraw/zinc/90/61/21/553906121.db2.gz	AKUNBQLBGDDJON-JAMFMADHSA-N	0	3	567.993	5.710	40	30		KKEBHN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000035147534	554035981	/nfs/dbraw/zinc/03/59/81/554035981.db2.gz	OWQWXHSYRHGCRA-SANMLTNESA-N	0	3	511.534	5.296	40	30		KKEBHN
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c(=O)c(CCN3CCC(c4noc5cc(F)ccc54)CC3)c(C)nc21	ZINC000068151119	554538352	/nfs/dbraw/zinc/53/83/52/554538352.db2.gz	VOMKSBFLAZZBOW-UUWRZZSWSA-N	0	3	664.907	9.114	40	30	in-man	KKEBHN
CCCCCCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102868556	555097955	/nfs/dbraw/zinc/09/79/55/555097955.db2.gz	JKDKXOHPUDDMIF-AWCRTANDSA-N	0	3	567.513	7.784	40	30		KKEBHN
C=C(C)[C@@]12C[C@@H](C)[C@]34O[C@@](Cc5ccccc5)(O[C@H]1[C@@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@@]1(O)C(=O)C(C)=C[C@@H]14)O2	ZINC000150338975	571457220	/nfs/dbraw/zinc/45/72/20/571457220.db2.gz	TZUJORCXGLGWDV-IAXNPLFWSA-N	0	3	754.614	5.349	40	30	in-vitro	KKEBHN
CN(C)c1ccc2c(c1)nc1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000150362525	571464035	/nfs/dbraw/zinc/46/40/35/571464035.db2.gz	OWUSRYPHBSRSED-URIRMXJKSA-N	0	3	697.898	5.734	40	30		KKEBHN
CCCC[C@H](CC)COC1=CC(=O)C(=C2N=C(c3ccc(OC)cc3)NC(=C3C=CC(OC[C@@H](CC)CCCC)=CC3=O)N2)C=C1	ZINC000100736010	1069698249	/nfs/dbraw/zinc/69/82/49/1069698249.db2.gz	LCULPNBYCKULDR-JGECDZGRSA-N	0	3	627.826	7.569	40	30	in-vitro	KKEBHN
Cc1ccc([N-][NH+]=C2C=CC(=O)C(C=NNc3nc(Nc4ccccc4)nc(N4CCCC4)n3)=C2)cc1C	ZINC000408727943	1071597876	/nfs/dbraw/zinc/59/78/76/1071597876.db2.gz	SLPWWZPYZWLWEA-WPEWUWFOSA-N	0	3	507.602	5.821	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C1=O)CCCC2	ZINC000000950882	551589241	/nfs/dbraw/zinc/58/92/41/551589241.db2.gz	ZEKGEUXQBBSNIS-VABKMULXSA-N	0	3	534.981	5.111	40	30		KKEBHN
CN(C)CCC(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1	ZINC000008653369	553108095	/nfs/dbraw/zinc/10/80/95/553108095.db2.gz	FXGBGJLQKQQDAF-BUOZRGFLSA-N	0	3	512.264	6.130	40	30		KKEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000012017465	553350174	/nfs/dbraw/zinc/35/01/74/553350174.db2.gz	WVECGOSHLCROMP-HJOGWXRNSA-N	0	3	520.010	5.212	40	30		KKEBHN
CCN(CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)Nc2ccc(Cl)cc2)cc1	ZINC000012524044	553383202	/nfs/dbraw/zinc/38/32/02/553383202.db2.gz	JFGUHUCVEXVHBV-GKPLWNPISA-N	0	3	505.018	5.851	40	30		KKEBHN
COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@H]3CC(C)C)[C@H](CC(C)C)CN1CC2	ZINC000100144829	554230081	/nfs/dbraw/zinc/23/00/81/554230081.db2.gz	ROCDXPADLYVOGR-QOGFQRJYSA-N	0	3	630.874	7.149	40	30		KKEBHN
COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]3CC(C)C)[C@@H](CC(C)C)CN1CC2	ZINC000100144832	554230156	/nfs/dbraw/zinc/23/01/56/554230156.db2.gz	ROCDXPADLYVOGR-VLLCJLIQSA-N	0	3	630.874	7.149	40	30		KKEBHN
O[C@@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000100238899	554259662	/nfs/dbraw/zinc/25/96/62/554259662.db2.gz	GUIKQUJMAFJGMC-NSHDSACASA-N	0	3	595.318	5.866	40	30		KKEBHN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000059091485	554377041	/nfs/dbraw/zinc/37/70/41/554377041.db2.gz	QYWOOXPZSMAIEX-HHHXNRCGSA-N	0	3	541.560	5.304	40	30		KKEBHN
CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)NN(c4ccc(C)cc4)[C@@H]3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@H]1c1ccccc1	ZINC000059662893	554421067	/nfs/dbraw/zinc/42/10/67/554421067.db2.gz	AWQIGYHSXMJKPC-DAVJFKPVSA-N	0	3	634.777	5.565	40	30		KKEBHN
CCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc([N-]c2ccccc2)[n+]1-c1ccccc1	ZINC000100928550	554525586	/nfs/dbraw/zinc/52/55/86/554525586.db2.gz	MEHQBLPYLPWVHJ-UHFFFAOYSA-N	0	3	550.855	10.912	40	30		KKEBHN
CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)NN1c1ccc(C)cc1	ZINC000100998630	554551483	/nfs/dbraw/zinc/55/14/83/554551483.db2.gz	AWQIGYHSXMJKPC-DUPIGMSJSA-N	0	3	634.777	5.565	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(O)c(OC)c2)C(=C([O-])c2ccc(Br)cc2)C(=O)[C@@H]1O	ZINC000112010339	571433591	/nfs/dbraw/zinc/43/35/91/571433591.db2.gz	BNOTZWSAAKIEFC-UHSQPCAPSA-N	0	3	575.544	5.826	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(O)c(OC)c2)C(C(=O)c2ccc(Br)cc2)=C([O-])[C@@H]1O	ZINC000112010339	571433592	/nfs/dbraw/zinc/43/35/92/571433592.db2.gz	BNOTZWSAAKIEFC-UHSQPCAPSA-N	0	3	575.544	5.826	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1O	ZINC000112009871	571433609	/nfs/dbraw/zinc/43/36/09/571433609.db2.gz	HKSFGJUOQOQSNP-NAKRPHOHSA-N	0	3	540.617	5.165	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)c2ccc([N+](=O)[O-])cc2)=C([O-])[C@@H]1O	ZINC000112009871	571433610	/nfs/dbraw/zinc/43/36/10/571433610.db2.gz	HKSFGJUOQOQSNP-NAKRPHOHSA-N	0	3	540.617	5.165	40	30		KKEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000138597590	571451560	/nfs/dbraw/zinc/45/15/60/571451560.db2.gz	WVECGOSHLCROMP-KMDXXIMOSA-N	0	3	520.010	5.212	40	30		KKEBHN
C=C(C)[C@@]12C[C@@H](C)[C@]34O[C@@](Cc5ccccc5)(O[C@H]1[C@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@@]1(O)C(=O)C(C)=C[C@H]14)O2	ZINC000150338971	571457224	/nfs/dbraw/zinc/45/72/24/571457224.db2.gz	TZUJORCXGLGWDV-DUTJVBHYSA-N	0	3	754.614	5.349	40	30	in-vitro	KKEBHN
CC1=C(C(=O)O[C@@H]2C[C@H](C(C)C)CC[C@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000254569995	572302995	/nfs/dbraw/zinc/30/29/95/572302995.db2.gz	ZEUGPSTVNISKOV-WGLAXHJDSA-N	0	3	500.595	6.167	40	30		KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccc(SC)cc2)C(=O)C[C@H]1C	ZINC001547138747	1073180856	/nfs/dbraw/zinc/18/08/56/1073180856.db2.gz	RATUPLXBSVHMMC-YVSZPLGMSA-N	0	3	683.267	6.369	40	30		KKEBHN
CC(C)(C)N=C(CCN1CCN(CCC(=NC(C)(C)C)Nc2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc([N+](=O)[O-])cc1	ZINC000005663123	552506023	/nfs/dbraw/zinc/50/60/23/552506023.db2.gz	WYHDPFDUJOBKOK-UHFFFAOYSA-N	0	3	580.734	5.437	40	30		KKEBHN
CCOc1ccc(/N=C2/SC(CCCCNC(=O)c3ccccc3)C(=O)N2c2ccc(OCC)cc2)cc1	ZINC000032594724	553869575	/nfs/dbraw/zinc/86/95/75/553869575.db2.gz	MJYILFZEYWJWKL-ACGBPZOYSA-N	0	3	531.678	6.220	40	30		KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1	ZINC000097965910	553906186	/nfs/dbraw/zinc/90/61/86/553906186.db2.gz	AKUNBQLBGDDJON-KXHZIPLESA-N	0	3	567.993	5.710	40	30		KKEBHN
CC1=C(C(=O)O[C@H]2C[C@@H](C(C)C)CC[C@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000035183000	554041046	/nfs/dbraw/zinc/04/10/46/554041046.db2.gz	ZEUGPSTVNISKOV-CVLRJQDGSA-N	0	3	500.595	6.167	40	30		KKEBHN
O[C@H](CNCc1ccccc1)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100238873	554259690	/nfs/dbraw/zinc/25/96/90/554259690.db2.gz	GFXCFMCAMAKGAX-GFCCVEGCSA-N	0	3	527.321	5.283	40	30		KKEBHN
C=C(Cl)Cc1cc(-c2cc(CC(=C)Cl)c([O-])c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1[O-]	ZINC000039071761	554278634	/nfs/dbraw/zinc/27/86/34/554278634.db2.gz	DUQYTZYTMKIUQE-UHFFFAOYSA-N	0	3	505.530	7.038	40	30		KKEBHN
CCCCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccccc1[N+](=O)[O-]	ZINC000059102911	554378847	/nfs/dbraw/zinc/37/88/47/554378847.db2.gz	FBQUHJLCMCGKGC-MHZLTWQESA-N	0	3	522.642	7.103	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C1=O)CCCC2	ZINC000101125991	554645142	/nfs/dbraw/zinc/64/51/42/554645142.db2.gz	ZEKGEUXQBBSNIS-ZLNRFVROSA-N	0	3	534.981	5.111	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C1=O)CCCC2	ZINC000103105167	555282530	/nfs/dbraw/zinc/28/25/30/555282530.db2.gz	WXFRTQLZBGAHCD-VABKMULXSA-N	0	3	524.429	5.856	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(Br)cc2)C(=C([O-])c2ccc(C)cc2)C(=O)[C@@H]1O	ZINC000112009705	571433616	/nfs/dbraw/zinc/43/36/16/571433616.db2.gz	FJOIKWMIYNVPJH-UHSQPCAPSA-N	0	3	543.546	6.420	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](c2ccc(Br)cc2)C(C(=O)c2ccc(C)cc2)=C([O-])[C@@H]1O	ZINC000112009705	571433617	/nfs/dbraw/zinc/43/36/17/571433617.db2.gz	FJOIKWMIYNVPJH-UHSQPCAPSA-N	0	3	543.546	6.420	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000408702397	1071447895	/nfs/dbraw/zinc/44/78/95/1071447895.db2.gz	BNOTZWSAAKIEFC-GGXMVOPNSA-N	0	3	575.544	5.826	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000408702397	1071447911	/nfs/dbraw/zinc/44/79/11/1071447911.db2.gz	BNOTZWSAAKIEFC-GGXMVOPNSA-N	0	3	575.544	5.826	40	30		KKEBHN
CC1=C(C(=O)O[C@H]2C[C@H](C(C)C)CC[C@@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000035183003	554041014	/nfs/dbraw/zinc/04/10/14/554041014.db2.gz	ZEUGPSTVNISKOV-UTJBRPDLSA-N	0	3	500.595	6.167	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2	ZINC000100766588	554470260	/nfs/dbraw/zinc/47/02/60/554470260.db2.gz	ZUISLRHBEHGXKF-ZLNRFVROSA-N	0	3	534.981	5.111	40	30		KKEBHN
CCN(CC)c1ccc(NC2C=C(NC(C)=O)C(=O)C=C2NC(=O)COc2ccc(CC(C)(C)C)cc2CC(C)(C)C)cc1	ZINC000100998826	554551778	/nfs/dbraw/zinc/55/17/78/554551778.db2.gz	SDQRCAROWDCJKU-LJAQVGFWSA-N	0	3	602.820	6.172	40	30		KKEBHN
Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000102912243	555142943	/nfs/dbraw/zinc/14/29/43/555142943.db2.gz	RVQGPYWMGTXOPQ-KMDXXIMOSA-N	0	3	504.011	5.512	40	30		KKEBHN
Clc1ccc(/C=N/CCCN2CCN(CCC/N=C/c3ccc(Cl)cc3Cl)CC2)c(Cl)c1	ZINC000104067845	571372176	/nfs/dbraw/zinc/37/21/76/571372176.db2.gz	WLVVYJWJRUBEGS-YAGSLNJISA-N	0	3	514.328	6.236	40	30		KKEBHN
C=C(C)[C@@]12C[C@@H](C)[C@]34O[C@@](Cc5ccccc5)(O[C@H]1[C@H]3C=C(COC(=O)Cc1cc(I)c(O)c(OC)c1)C[C@@]1(O)C(=O)C(C)=C[C@@H]14)O2	ZINC000150338973	571457285	/nfs/dbraw/zinc/45/72/85/571457285.db2.gz	TZUJORCXGLGWDV-ACYHZYHISA-N	0	3	754.614	5.349	40	30	in-vitro	KKEBHN
C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OCC)c1OCc1ccc(Br)cc1	ZINC000409343347	1072441252	/nfs/dbraw/zinc/44/12/52/1072441252.db2.gz	GKSVYJODODHKGY-DHZHZOJOSA-N	0	3	528.359	5.435	40	30		KKEBHN
C=CCn1c(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)nc2scc(-c3ccc(C)cc3)c2c1=O	ZINC000003339787	552362421	/nfs/dbraw/zinc/36/24/21/552362421.db2.gz	SZHRRIJBSRIFNS-MMTVBGGISA-N	0	3	507.725	6.139	40	30		KKEBHN
c1ccc(C(/C(=N/c2ccc(Cc3ccc(/N=C(/C(c4ccccc4)c4ccccc4)N4CC4)cc3)cc2)N2CC2)c2ccccc2)cc1	ZINC000004537191	552464405	/nfs/dbraw/zinc/46/44/05/552464405.db2.gz	ZMQAGNTVNFAVCU-JWWXKWLGSA-N	0	3	636.843	9.633	40	30		KKEBHN
CN(C)CCC(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1	ZINC000008653370	553108090	/nfs/dbraw/zinc/10/80/90/553108090.db2.gz	FXGBGJLQKQQDAF-XFQWXJFMSA-N	0	3	512.264	6.130	40	30		KKEBHN
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2	ZINC000070687397	553606694	/nfs/dbraw/zinc/60/66/94/553606694.db2.gz	YFSJFJGUSDZTSP-ZMDLVJRQSA-N	0	3	535.128	5.574	40	30		KKEBHN
C=CCN(CC=C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	ZINC000022587258	553747589	/nfs/dbraw/zinc/74/75/89/553747589.db2.gz	GXXNJZPZWBXJTE-UHFFFAOYSA-N	0	3	516.677	5.990	40	30		KKEBHN
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(CO/N=C\c4ccccc4Cl)nn3cnc1O2	ZINC000097965908	553906176	/nfs/dbraw/zinc/90/61/76/553906176.db2.gz	QSKKQVVVTIYOEF-LUHMOWLYSA-N	0	3	537.967	5.701	40	30		KKEBHN
CC1=C(C(=O)O[C@H]2C[C@@H](C(C)C)CC[C@@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000035183001	554040956	/nfs/dbraw/zinc/04/09/56/554040956.db2.gz	ZEUGPSTVNISKOV-RAVPJDFESA-N	0	3	500.595	6.167	40	30		KKEBHN
CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)N[C@@H]1C2=C(C)NN1c1ccc(C)cc1	ZINC000059662885	554421103	/nfs/dbraw/zinc/42/11/03/554421103.db2.gz	AWQIGYHSXMJKPC-MQIMYYGYSA-N	0	3	634.777	5.565	40	30		KKEBHN
Cc1ccc2ccccc2c1CN1CCN(c2c(Cc3ccc(Cl)cc3)c(C)c(C#N)c3nc4ccccc4n32)CC1	ZINC000100919391	554520791	/nfs/dbraw/zinc/52/07/91/554520791.db2.gz	SUXJTGCDYNTESW-UHFFFAOYSA-N	0	3	570.140	7.696	40	30		KKEBHN
CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102868550	555097991	/nfs/dbraw/zinc/09/79/91/555097991.db2.gz	JKDKXOHPUDDMIF-ULNSLHSMSA-N	0	3	567.513	7.784	40	30		KKEBHN
O=C(C=Cc1ccccc1)C(C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1OC(=O)c2ccccc21	ZINC000104293977	571378468	/nfs/dbraw/zinc/37/84/68/571378468.db2.gz	OELAZIOOJNXHDH-FAISZTOYSA-N	0	3	527.882	5.677	40	30		KKEBHN
c1ccc(C(/C(=N\c2ccc(Cc3ccc(/N=C(\C(c4ccccc4)c4ccccc4)N4CC4)cc3)cc2)N2CC2)c2ccccc2)cc1	ZINC000104337285	571379374	/nfs/dbraw/zinc/37/93/74/571379374.db2.gz	ZMQAGNTVNFAVCU-NFAUJPPVSA-N	0	3	636.843	9.633	40	30		KKEBHN
C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](/N=C/c6ccccc6[O-])CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](C)C[NH2+][C@H]12	ZINC000118936352	571447912	/nfs/dbraw/zinc/44/79/12/571447912.db2.gz	OGVVMTHUBVIIOA-BSYLPWKPSA-N	0	3	534.785	6.170	40	30		KKEBHN
CN(C)c1ccc2c(c1)nc1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000150362520	571464041	/nfs/dbraw/zinc/46/40/41/571464041.db2.gz	OWUSRYPHBSRSED-OKIAKNLUSA-N	0	3	697.898	5.734	40	30		KKEBHN
CC1=C(C(=O)O[C@@H]2C[C@H](C(C)C)CC[C@H]2C)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000230293624	572185867	/nfs/dbraw/zinc/18/58/67/572185867.db2.gz	ZEUGPSTVNISKOV-IMFPYUTOSA-N	0	3	500.595	6.167	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000408702488	1071447975	/nfs/dbraw/zinc/44/79/75/1071447975.db2.gz	FJOIKWMIYNVPJH-LITSAYRRSA-N	0	3	543.546	6.420	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@H](O)C([O-])=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1	ZINC000408702484	1071448117	/nfs/dbraw/zinc/44/81/17/1071448117.db2.gz	FJOIKWMIYNVPJH-GGXMVOPNSA-N	0	3	543.546	6.420	40	30		KKEBHN
Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Br)ccc3o2)c(C)n1-c1ccncc1	ZINC000409290117	1071902569	/nfs/dbraw/zinc/90/25/69/1071902569.db2.gz	KDSLYUSGFVOZLI-UHFFFAOYSA-N	0	3	538.405	6.257	40	30		KKEBHN
COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccncc3)c2C)cc1C(C)C	ZINC000409304175	1072044432	/nfs/dbraw/zinc/04/44/32/1072044432.db2.gz	KKFKINDLZUSXCD-UHFFFAOYSA-N	0	3	505.622	6.189	40	30		KKEBHN
Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)C3ON2c2ccc(Cl)cc2)cc1	ZINC000018085420	553603814	/nfs/dbraw/zinc/60/38/14/553603814.db2.gz	RVQGPYWMGTXOPQ-SGNDLWITSA-N	0	3	504.011	5.512	40	30		KKEBHN
CCCCCCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000097952156	553813506	/nfs/dbraw/zinc/81/35/06/553813506.db2.gz	HNYGVFNSMCPWFM-AWCRTANDSA-N	0	3	543.620	6.385	40	30		KKEBHN
Cc1ccc(S(=O)(=O)c2ccc(NN=Cc3sc(=NS(=O)(=O)c4ccccc4)n(-c4ccccc4)c3Cl)cc2)cc1	ZINC000097980914	553990987	/nfs/dbraw/zinc/99/09/87/553990987.db2.gz	LKHKQAWEGPIBRT-QRMRXEQSSA-N	0	3	623.181	6.069	40	30		KKEBHN
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1	ZINC000035147510	554036177	/nfs/dbraw/zinc/03/61/77/554036177.db2.gz	GMYJSCPAXCYOLB-XMMPIXPASA-N	0	3	501.926	5.551	40	30		KKEBHN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2c2ccccc2[N+](=O)[O-])cc1	ZINC000059091484	554376976	/nfs/dbraw/zinc/37/69/76/554376976.db2.gz	QYWOOXPZSMAIEX-MHZLTWQESA-N	0	3	541.560	5.304	40	30		KKEBHN
O=C(N1CCN2CCC[C@H]2C1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	ZINC000103549725	555443047	/nfs/dbraw/zinc/44/30/47/555443047.db2.gz	UPARLCATMBKQTO-OVYXKVPISA-N	0	3	604.257	5.166	40	30		KKEBHN
C[C@H]1C[NH2+][C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](/N=C\c7ccccc7[O-])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1	ZINC000118936349	571447926	/nfs/dbraw/zinc/44/79/26/571447926.db2.gz	OGVVMTHUBVIIOA-STHCZROWSA-N	0	3	534.785	6.170	40	30		KKEBHN
CN(C)C(=Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=Nc4ccccc4)N(C)C)cc3)cc2)cc1	ZINC000150367448	571465040	/nfs/dbraw/zinc/46/50/40/571465040.db2.gz	FXKBJCAUTCVEEQ-UHFFFAOYSA-N	0	3	638.776	7.514	40	30		KKEBHN
O=C(Nc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1)c1ccc(C(=O)Nc2ccc(/N=C(\c3ccccc3)N3CCOCC3)cc2)cc1	ZINC000150487257	571516758	/nfs/dbraw/zinc/51/67/58/571516758.db2.gz	NZPOFNQYHOIDIU-UUHCYPSGSA-N	0	3	692.820	7.012	40	30		KKEBHN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](N[C@@H](C)c1ccccc1)C1=CCOC1=O	ZINC000226313234	572135838	/nfs/dbraw/zinc/13/58/38/572135838.db2.gz	JULIWOLIFLDVRD-YXEURBLHSA-N	0	3	537.697	5.463	40	30		KKEBHN
CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(N(C)C)cc1)N[C@H]1C2=C(C)NN1c1ccc(C)cc1	ZINC000254397673	572302523	/nfs/dbraw/zinc/30/25/23/572302523.db2.gz	AWQIGYHSXMJKPC-XKMPLAOKSA-N	0	3	634.777	5.565	40	30		KKEBHN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	ZINC001547138303	1073176231	/nfs/dbraw/zinc/17/62/31/1073176231.db2.gz	GNOUIRPTNDVAJH-HONJXVLYSA-N	0	3	681.182	5.375	40	30		KKEBHN
CCC(=O)C(CCN1CCC(N2c3ccccc3[C@H](CCC#N)C2=O)CC1)(c1ccccc1)c1ccccc1	ZINC000005954558	552516680	/nfs/dbraw/zinc/51/66/80/552516680.db2.gz	APTBROYJIPBUOM-PMERELPUSA-N	0	3	519.689	6.240	40	30		KKEBHN
CCOc1ccc(/N=C2/SC(CCCCNC(=O)c3ccccc3)C(=O)N2c2ccc(OCC)cc2)cc1	ZINC000032594725	553869602	/nfs/dbraw/zinc/86/96/02/553869602.db2.gz	MJYILFZEYWJWKL-UPZCGWIOSA-N	0	3	531.678	6.220	40	30		KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1OC	ZINC000097965915	553906097	/nfs/dbraw/zinc/90/60/97/553906097.db2.gz	KFJAQLDXMIMFBS-QHRNFLPGSA-N	0	3	598.019	5.719	40	30		KKEBHN
COc1ccc(/C=N\OCc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC	ZINC000097965907	553906197	/nfs/dbraw/zinc/90/61/97/553906197.db2.gz	SAETTWUXJQIOON-JHNDHUIQSA-N	0	3	563.574	5.065	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C1=O)CCCC2	ZINC000097993311	554030899	/nfs/dbraw/zinc/03/08/99/554030899.db2.gz	ZEKGEUXQBBSNIS-ZRBLBEILSA-N	0	3	534.981	5.111	40	30		KKEBHN
COc1cc2c(cc1OC)[C@@H]1C/C(=N/N=C3/C[C@H]4c5cc(OC)c(OC)cc5CCN4C[C@@H]3CC(C)C)[C@H](CC(C)C)CN1CC2	ZINC000100144826	554230140	/nfs/dbraw/zinc/23/01/40/554230140.db2.gz	ROCDXPADLYVOGR-QAUFNDMSSA-N	0	3	630.874	7.149	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2	ZINC000100766590	554470285	/nfs/dbraw/zinc/47/02/85/554470285.db2.gz	ZUISLRHBEHGXKF-VJBWXMMDSA-N	0	3	534.981	5.111	40	30		KKEBHN
N#Cc1c2c(sc1N1C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C1=O)CCCC2	ZINC000101125995	554645137	/nfs/dbraw/zinc/64/51/37/554645137.db2.gz	ZEKGEUXQBBSNIS-VJBWXMMDSA-N	0	3	534.981	5.111	40	30		KKEBHN
O=C1CC[C@]2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1	ZINC000034633836	562039396	/nfs/dbraw/zinc/03/93/96/562039396.db2.gz	YHOXIEXEPIIKMD-XIFFEERXSA-N	0	3	528.092	6.969	40	30		KKEBHN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc21	ZINC000139390891	562832484	/nfs/dbraw/zinc/83/24/84/562832484.db2.gz	IIQBCCXHYIEQTC-SEMUBUJISA-N	0	3	564.599	7.197	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C(=O)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000112009874	571433627	/nfs/dbraw/zinc/43/36/27/571433627.db2.gz	HKSFGJUOQOQSNP-LSYYVWMOSA-N	0	3	540.617	5.165	40	30		KKEBHN
CCCC[NH+](CCCC)CCCN1[C@@H](O)C([O-])=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000112009874	571433628	/nfs/dbraw/zinc/43/36/28/571433628.db2.gz	HKSFGJUOQOQSNP-LSYYVWMOSA-N	0	3	540.617	5.165	40	30		KKEBHN
C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](/N=C\c6ccccc6[O-])CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](C)C[NH2+][C@H]12	ZINC000118936351	571447936	/nfs/dbraw/zinc/44/79/36/571447936.db2.gz	OGVVMTHUBVIIOA-UQDMTCSXSA-N	0	3	534.785	6.170	40	30		KKEBHN
CN(C)c1ccc2c(c1)nc1cc(N(C)C)ccc1c2SCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000150362516	571464005	/nfs/dbraw/zinc/46/40/05/571464005.db2.gz	JYRZNFYQWHJSJA-XLDSXSOBSA-N	0	3	695.882	5.942	40	30		KKEBHN