smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccccc2F)[n-]c1=O	ZINC000008723396	553130133	/nfs/dbraw/zinc/13/01/33/553130133.db2.gz	VHNQPPHXEWQBAK-QNGOZBTKSA-N	-1	2	512.570	5.394	50	10		KKCALM
O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000100444586	554393999	/nfs/dbraw/zinc/39/39/99/554393999.db2.gz	AMMMFZAQLYVBSC-VCHYOVAHSA-N	-1	2	600.219	5.155	50	10		KKCALM
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)o2)c1	ZINC000100746759	554465376	/nfs/dbraw/zinc/46/53/76/554465376.db2.gz	LPJPBFZCANORLI-DHRITJCHSA-N	-1	2	571.029	6.432	50	10		KKCALM
CCCSc1nnc(-c2cc(Br)ccc2NC=C2C(=O)N(c3ccccc3)N=C2C)c(=O)[n-]1	ZINC000100904469	554515269	/nfs/dbraw/zinc/51/52/69/554515269.db2.gz	TYXKTNHBFAQAIK-AQTBWJFISA-N	-1	2	525.432	5.227	50	10		KKCALM
CCCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[n-]1	ZINC000100904469	554515270	/nfs/dbraw/zinc/51/52/70/554515270.db2.gz	TYXKTNHBFAQAIK-AQTBWJFISA-N	-1	2	525.432	5.227	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000008770933	553141305	/nfs/dbraw/zinc/14/13/05/553141305.db2.gz	XBNPFXFHUMYNNG-XKZIYDEJSA-N	-1	2	500.507	5.096	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000027522773	553829334	/nfs/dbraw/zinc/82/93/34/553829334.db2.gz	XWTVPWJZEIFLNI-OEAKJJBVSA-N	-1	2	514.534	5.603	50	10		KKCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960598	553873027	/nfs/dbraw/zinc/87/30/27/553873027.db2.gz	UMNFQCPZXJYIGO-CIAFOILYSA-N	-1	2	579.403	5.940	50	10		KKCALM
CC(=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000097962001	553882258	/nfs/dbraw/zinc/88/22/58/553882258.db2.gz	KYSGBLHMTQQMOT-UQQQWYQISA-N	-1	2	653.236	7.088	50	10		KKCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100377578	554360589	/nfs/dbraw/zinc/36/05/89/554360589.db2.gz	JYMASDDNRSTLRF-RGVLZGJSSA-N	-1	2	539.371	5.499	50	10		KKCALM
CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000097960526	553871969	/nfs/dbraw/zinc/87/19/69/553871969.db2.gz	ZOYYPKWPZDKDBT-HMAPJEAMSA-N	-1	2	577.431	6.531	50	10		KKCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960551	553872254	/nfs/dbraw/zinc/87/22/54/553872254.db2.gz	WRZWEKWOCHPGID-RGVLZGJSSA-N	-1	2	555.370	6.176	50	10		KKCALM
O=C([O-])c1ccc(COc2c(I)cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2I)cc1	ZINC000097960542	553872308	/nfs/dbraw/zinc/87/23/08/553872308.db2.gz	FEHPHKVILOZAKZ-APSNUPSMSA-N	-1	2	763.109	6.987	50	10		KKCALM
CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C2=O)c1	ZINC000097960534	553872332	/nfs/dbraw/zinc/87/23/32/553872332.db2.gz	LXOMPEKLTYOVSJ-HMAPJEAMSA-N	-1	2	531.565	5.405	50	10		KKCALM
CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100081629	554207026	/nfs/dbraw/zinc/20/70/26/554207026.db2.gz	RTRMZNAYCDNFBA-LPYMAVHISA-N	-1	2	563.404	5.516	50	10		KKCALM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccccc2F)[n-]c1=O	ZINC000100148585	554231009	/nfs/dbraw/zinc/23/10/09/554231009.db2.gz	VHNQPPHXEWQBAK-RCCKNPSSSA-N	-1	2	512.570	5.394	50	10		KKCALM
CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150378223	571466623	/nfs/dbraw/zinc/46/66/23/571466623.db2.gz	KOPWLCNXSGUHTO-CIAFOILYSA-N	-1	2	656.327	6.453	50	10		KKCALM
CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100074100	554203088	/nfs/dbraw/zinc/20/30/88/554203088.db2.gz	ZOYYPKWPZDKDBT-HYARGMPZSA-N	-1	2	577.431	5.690	50	10		KKCALM
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c([O-])c(Br)c1	ZINC000053226070	554330127	/nfs/dbraw/zinc/33/01/27/554330127.db2.gz	KBOIWERPMSEKMQ-NYYWCZLTSA-N	-1	2	544.981	5.186	50	10		KKCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150343377	571458876	/nfs/dbraw/zinc/45/88/76/571458876.db2.gz	LUJDARDNUCBLMG-VXLYETTFSA-N	-1	2	630.245	5.164	50	10		KKCALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1	ZINC000013914541	553495453	/nfs/dbraw/zinc/49/54/53/553495453.db2.gz	GIVVIPIWMGGMSU-MSXFZWOLSA-N	-1	2	500.551	5.125	50	10		KKCALM
O=C([O-])c1cccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c1	ZINC000097960578	553872655	/nfs/dbraw/zinc/87/26/55/553872655.db2.gz	ARIVNNYAXVWKMH-JFLMPSFJSA-N	-1	2	535.600	6.150	50	10		KKCALM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=N[C@H]3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl	ZINC000100045209	554193230	/nfs/dbraw/zinc/19/32/30/554193230.db2.gz	HKYYDLYCGBDWSB-KXDUCBLSSA-N	-1	2	623.504	8.410	50	10		KKCALM
CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100081645	554207059	/nfs/dbraw/zinc/20/70/59/554207059.db2.gz	QLVAWZUKHUHILS-SRZZPIQSSA-N	-1	2	553.398	6.060	50	10		KKCALM
O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2Cl)cc1	ZINC000100215900	554250366	/nfs/dbraw/zinc/25/03/66/554250366.db2.gz	PIMZIBYAIQIVKR-GIJQJNRQSA-N	-1	2	529.307	5.076	50	10		KKCALM
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2Br)cc1	ZINC000097960519	553871950	/nfs/dbraw/zinc/87/19/50/553871950.db2.gz	RQANIQRQXWNKGH-ODLFYWEKSA-N	-1	2	600.219	5.996	50	10		KKCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100137214	554227042	/nfs/dbraw/zinc/22/70/42/554227042.db2.gz	ZUGKYLNZEXRURI-VXLYETTFSA-N	-1	2	525.344	5.245	50	10		KKCALM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[n-]c1=O	ZINC000100792007	554473343	/nfs/dbraw/zinc/47/33/43/554473343.db2.gz	NAXKKYJILXKMAI-RCCKNPSSSA-N	-1	2	529.025	5.908	50	10		KKCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150343236	571458953	/nfs/dbraw/zinc/45/89/53/571458953.db2.gz	MTKXNGKQRVBPLB-RGVLZGJSSA-N	-1	2	628.273	5.718	50	10		KKCALM
CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150380358	571466867	/nfs/dbraw/zinc/46/68/67/571466867.db2.gz	JDYLBFLJPKGYSD-SRZZPIQSSA-N	-1	2	642.300	6.279	50	10		KKCALM
O=C([O-])Cc1c(-c2ccc(C3CCCCC3)cc2)oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000524731870	1069835594	/nfs/dbraw/zinc/83/55/94/1069835594.db2.gz	NCJVPMAYUYBPEI-UHFFFAOYSA-N	-1	2	542.540	6.370	50	10		KKCALM
O=C([O-])c1ccc(COc2c(Cl)cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2Cl)cc1	ZINC000013899307	553495203	/nfs/dbraw/zinc/49/52/03/553495203.db2.gz	NQGZKFODXWQMOB-VCHYOVAHSA-N	-1	2	511.317	5.777	50	10		KKCALM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1	ZINC000097944545	553770126	/nfs/dbraw/zinc/77/01/26/553770126.db2.gz	XPFHYAXMOPABAK-VXLYETTFSA-N	-1	2	724.245	5.688	50	10		KKCALM
CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000097960525	553871940	/nfs/dbraw/zinc/87/19/40/553871940.db2.gz	QLVAWZUKHUHILS-NHDPSOOVSA-N	-1	2	553.398	6.901	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960566	553872737	/nfs/dbraw/zinc/87/27/37/553872737.db2.gz	YDTOVDGYXCSYRP-HAHDFKILSA-N	-1	2	528.561	5.777	50	10		KKCALM
O=C([O-])c1ccc(COc2c(I)cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2I)cc1	ZINC000033358384	553955164	/nfs/dbraw/zinc/95/51/64/553955164.db2.gz	LKHGRLYTSRKTJS-ZDLGFXPLSA-N	-1	2	694.219	5.680	50	10		KKCALM
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C4C5CC6CC(C5)CC4C6)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100218424	554251486	/nfs/dbraw/zinc/25/14/86/554251486.db2.gz	RJDNRFYNSPNKET-RHANQZHGSA-N	-1	2	606.675	6.179	50	10		KKCALM
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100232702	554257540	/nfs/dbraw/zinc/25/75/40/554257540.db2.gz	SFQFWEVQLUQWCE-JLPGSUDCSA-N	-1	2	542.588	5.326	50	10		KKCALM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2Br)cc1	ZINC000100444564	554393991	/nfs/dbraw/zinc/39/39/91/554393991.db2.gz	RQANIQRQXWNKGH-YBFXNURJSA-N	-1	2	600.219	5.155	50	10		KKCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100949339	554537030	/nfs/dbraw/zinc/53/70/30/554537030.db2.gz	SFQFWEVQLUQWCE-LFVJCYFKSA-N	-1	2	542.588	5.326	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960557	553872223	/nfs/dbraw/zinc/87/22/23/553872223.db2.gz	QFQBLNQSEAAHEO-VXLYETTFSA-N	-1	2	541.343	5.786	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960599	553873019	/nfs/dbraw/zinc/87/30/19/553873019.db2.gz	DVKNRCZZCJDSPD-RGVLZGJSSA-N	-1	2	565.376	5.550	50	10		KKCALM
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100235792	554258319	/nfs/dbraw/zinc/25/83/19/554258319.db2.gz	QTWHKEIXFGUWFO-RGVLZGJSSA-N	-1	2	555.370	5.336	50	10		KKCALM
Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000008741229	553132795	/nfs/dbraw/zinc/13/27/95/553132795.db2.gz	ZRIVLDJIHJBUEG-UDWIEESQSA-N	-1	2	508.328	5.062	50	10		KKCALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1	ZINC000083328344	553677074	/nfs/dbraw/zinc/67/70/74/553677074.db2.gz	GIVVIPIWMGGMSU-WYMPLXKRSA-N	-1	2	500.551	5.125	50	10		KKCALM
O=C([O-])c1ccc(COc2c(Br)cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000097960521	553871911	/nfs/dbraw/zinc/87/19/11/553871911.db2.gz	AMMMFZAQLYVBSC-ZDLGFXPLSA-N	-1	2	600.219	5.996	50	10		KKCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000097961739	553880643	/nfs/dbraw/zinc/88/06/43/553880643.db2.gz	LZVQHVCNDGSHKF-WOJGMQOQSA-N	-1	2	569.364	5.533	50	10		KKCALM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=N[C@@H]3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl	ZINC000100045205	554193210	/nfs/dbraw/zinc/19/32/10/554193210.db2.gz	HKYYDLYCGBDWSB-VAQKTCNRSA-N	-1	2	623.504	8.410	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000059222096	554385606	/nfs/dbraw/zinc/38/56/06/554385606.db2.gz	ICKFKSTZNUGPKY-UDWIEESQSA-N	-1	2	565.376	5.550	50	10		KKCALM
CC(=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1	ZINC000101153601	554658082	/nfs/dbraw/zinc/65/80/82/554658082.db2.gz	YWAXSEDCJPQYSC-HAVVHWLPSA-N	-1	2	572.697	5.691	50	10		KKCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960554	553872326	/nfs/dbraw/zinc/87/23/26/553872326.db2.gz	JOIBSGCQKROJJJ-CIAFOILYSA-N	-1	2	534.952	5.831	50	10		KKCALM
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100201034	554246966	/nfs/dbraw/zinc/24/69/66/554246966.db2.gz	KPMSCSAQMXRZRE-FYJGNVAPSA-N	-1	2	579.403	5.100	50	10		KKCALM
CC(C)c1ccc(-c2oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c3c2CC(=O)[O-])cc1	ZINC000524729712	1069826019	/nfs/dbraw/zinc/82/60/19/1069826019.db2.gz	GALHSIDCHHUBSL-UHFFFAOYSA-N	-1	2	502.475	5.446	50	10		KKCALM
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150343121	1069866855	/nfs/dbraw/zinc/86/68/55/1069866855.db2.gz	HLSFDKVTAWHPSJ-RGVLZGJSSA-N	-1	2	644.272	5.554	50	10		KKCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100137173	554227029	/nfs/dbraw/zinc/22/70/29/554227029.db2.gz	SBYSRAVSQMYBAL-VXLYETTFSA-N	-1	2	614.246	5.464	50	10		KKCALM
COc1ccc(-c2coc3c(C[N@H+]4CCC[C@@H](C)C4)c([O-])c(C[NH+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1	ZINC000102811422	555075085	/nfs/dbraw/zinc/07/50/85/555075085.db2.gz	IYQRVYVIOCGQIP-VQTJNVASSA-N	-1	2	506.643	5.344	50	10	biogenic	KKCALM
COc1ccc(-c2coc3c(C[NH+]4CCC[C@@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@H](C)C4)c(O)c3c2=O)cc1	ZINC000102811422	555075086	/nfs/dbraw/zinc/07/50/86/555075086.db2.gz	IYQRVYVIOCGQIP-VQTJNVASSA-N	-1	2	506.643	5.344	50	10	biogenic	KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960553	553872238	/nfs/dbraw/zinc/87/22/38/553872238.db2.gz	PEDRZLPFYMVTBK-VCHYOVAHSA-N	-1	2	541.343	5.786	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3Br)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960604	553873021	/nfs/dbraw/zinc/87/30/21/553873021.db2.gz	REVTYNVFCUADET-UNOMPAQXSA-N	-1	2	565.376	5.550	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960608	553873064	/nfs/dbraw/zinc/87/30/64/553873064.db2.gz	WYVUWFWMQKDKNX-FDVSRXAVSA-N	-1	2	606.675	6.947	50	10		KKCALM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=N[C@H]3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl	ZINC000100045197	554193197	/nfs/dbraw/zinc/19/31/97/554193197.db2.gz	HKYYDLYCGBDWSB-YZXJKUQWSA-N	-1	2	623.504	8.410	50	10		KKCALM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1	ZINC000100444569	554394008	/nfs/dbraw/zinc/39/40/08/554394008.db2.gz	GYONBVPOLLTWGB-YBFXNURJSA-N	-1	2	555.768	5.046	50	10		KKCALM
O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2Br)cc1	ZINC000150343366	571458920	/nfs/dbraw/zinc/45/89/20/571458920.db2.gz	RMOVEUWZLYXJNN-GIJQJNRQSA-N	-1	2	618.209	5.294	50	10		KKCALM
O=C([O-])c1ccc(COc2ccc3ccccc3c2C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000097960556	553872280	/nfs/dbraw/zinc/87/22/80/553872280.db2.gz	YDQXZZJIMLLJHP-BUVRLJJBSA-N	-1	2	526.932	6.277	50	10		KKCALM
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000097960539	553872300	/nfs/dbraw/zinc/87/23/00/553872300.db2.gz	SYLNKNQZUGHCMH-NDENLUEZSA-N	-1	2	565.376	5.550	50	10		KKCALM
CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000097960584	553872693	/nfs/dbraw/zinc/87/26/93/553872693.db2.gz	KOPWLCNXSGUHTO-MTJSOVHGSA-N	-1	2	656.327	7.293	50	10		KKCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000097961740	553880561	/nfs/dbraw/zinc/88/05/61/553880561.db2.gz	ZBFMTCJAUBTUTJ-VCHYOVAHSA-N	-1	2	555.337	5.225	50	10		KKCALM
CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100074105	554203081	/nfs/dbraw/zinc/20/30/81/554203081.db2.gz	XEZFHDPGOOGFLU-CIAFOILYSA-N	-1	2	567.425	6.235	50	10		KKCALM