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(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc1)C2=O)c1ccccc1	ZINC000257345446	1071224462	/nfs/dbraw/zinc/22/44/62/1071224462.db2.gz	IGXZMQCLUNTWCC-UHFFFAOYSA-N	-2	0	631.648	7.122	50	10		KKCARL
Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4ccccc4c3N)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1N	ZINC000004235562	552451560	/nfs/dbraw/zinc/45/15/60/552451560.db2.gz	PYPYDHUIORYEHW-HVMBLDELSA-N	-2	0	680.768	8.765	50	10		KKCARL
O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1	ZINC000006133710	552535216	/nfs/dbraw/zinc/53/52/16/552535216.db2.gz	HNJRBCJUHORNHV-YGCIHOFZSA-N	-2	0	580.600	6.592	50	10		KKCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000012868293	553423843	/nfs/dbraw/zinc/42/38/43/553423843.db2.gz	YOVBEYVORJHANU-XDHOZWIPSA-N	-2	0	504.495	5.079	50	10		KKCARL
CCc1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000097960868	553873997	/nfs/dbraw/zinc/87/39/97/553873997.db2.gz	HRRLHZQPGNQJLF-JAIQZWGSSA-N	-2	0	555.439	6.505	50	10		KKCARL
O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[N-]c1ccc(-c2ccc([N-]S(=O)(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1	ZINC000097985263	554022144	/nfs/dbraw/zinc/02/21/44/554022144.db2.gz	VNEZTZCARNSPCO-UHFFFAOYSA-N	-2	0	724.772	6.506	50	10		KKCARL
COC(=O)C[C@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108447531	571423723	/nfs/dbraw/zinc/42/37/23/571423723.db2.gz	RNTHWKDVGSXQJI-GOSISDBHSA-N	-2	0	542.496	5.230	50	10	biogenic	KKCARL
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)cc2Br)cc1	ZINC000150381573	571467072	/nfs/dbraw/zinc/46/70/72/571467072.db2.gz	GMRHQJDLUYXJRT-YBFXNURJSA-N	-2	0	616.287	5.320	50	10		KKCARL
CCOc1ccc(/N=N/c2ccc(/C=C\c3ccc(/N=N/c4ccc(OCC)cc4)c(S(=O)(=O)[O-])c3)cc2S(=O)(=O)[O-])cc1	ZINC000150662250	571527678	/nfs/dbraw/zinc/52/76/78/571527678.db2.gz	KCMJDKPVFYSCTR-SFYYWBIISA-N	-2	0	636.708	7.979	50	10		KKCARL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(C=Cc2nc3ccccc3[nH]2)cc1	ZINC000245238835	572212702	/nfs/dbraw/zinc/21/27/02/572212702.db2.gz	BNPGXKUMUMCMHO-RBJLQNAWSA-N	-2	0	550.574	5.501	50	10		KKCARL
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)[O-])c4s3)cc2)[C@@H](O)[C@@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)[O-]	ZINC000257347416	572320889	/nfs/dbraw/zinc/32/08/89/572320889.db2.gz	HHWVPWRGKWZSML-NEEKEDPPSA-N	-2	0	721.799	5.266	50	10		KKCARL
O=c1c(=NNc2ccc(S(=O)(=O)[O-])c3ccccc23)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3ccc(S(=O)(=O)[O-])c4ccccc34)c(=O)c1=2	ZINC000257359218	572322169	/nfs/dbraw/zinc/32/21/69/572322169.db2.gz	ZAQHFBFFSLFAPU-UHFFFAOYSA-N	-4	0	788.772	6.375	50	10		KKCARL
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(NN=C5C(=O)C=Cc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c65)c(C)c4)cc3C)cc2)cc1	ZINC000257373237	572322338	/nfs/dbraw/zinc/32/23/38/572322338.db2.gz	SIGHAVOYMKYMPO-UHFFFAOYSA-N	-2	0	786.866	9.230	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccccc2F)[n-]c1=O	ZINC000008723396	553130125	/nfs/dbraw/zinc/13/01/25/553130125.db2.gz	VHNQPPHXEWQBAK-QNGOZBTKSA-N	-2	0	512.570	5.394	50	10		KKCARL
COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)c(OC)c1	ZINC000097944551	553770159	/nfs/dbraw/zinc/77/01/59/553770159.db2.gz	CGMGFLADZMFIHC-VXLYETTFSA-N	-2	0	539.997	5.135	50	10		KKCARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)cc3)cc1)C2=O	ZINC000098001589	554052844	/nfs/dbraw/zinc/05/28/44/554052844.db2.gz	YTNVQPXNHJIBEH-UHFFFAOYSA-N	-2	0	640.560	6.269	50	10		KKCARL
CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000100159971	554234455	/nfs/dbraw/zinc/23/44/55/554234455.db2.gz	HRRLHZQPGNQJLF-RGVLZGJSSA-N	-2	0	555.439	5.664	50	10		KKCARL
O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000100444586	554393997	/nfs/dbraw/zinc/39/39/97/554393997.db2.gz	AMMMFZAQLYVBSC-VCHYOVAHSA-N	-2	0	600.219	5.155	50	10		KKCARL
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)o2)c1	ZINC000100746759	554465371	/nfs/dbraw/zinc/46/53/71/554465371.db2.gz	LPJPBFZCANORLI-DHRITJCHSA-N	-2	0	571.029	6.432	50	10		KKCARL
CCCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1	ZINC000100904469	554515265	/nfs/dbraw/zinc/51/52/65/554515265.db2.gz	TYXKTNHBFAQAIK-AQTBWJFISA-N	-2	0	525.432	5.227	50	10		KKCARL
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(NN=C5C(=O)C=Cc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c65)c(C)c4)cc3C)cc2)cc1	ZINC000150340090	571457713	/nfs/dbraw/zinc/45/77/13/571457713.db2.gz	SIGHAVOYMKYMPO-DOJKWAFBSA-N	-2	0	786.866	9.230	50	10		KKCARL
Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)[O-])c3)n2)ccc1S(=O)(=O)[O-]	ZINC000096913817	1072834490	/nfs/dbraw/zinc/83/44/90/1072834490.db2.gz	GQXDIYCNZHDKPP-XAHDOWKMSA-N	-4	0	807.032	5.674	50	10		KKCARL
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000002805993	552195696	/nfs/dbraw/zinc/19/56/96/552195696.db2.gz	STAVGTNYBDZTRS-VXLYETTFSA-N	-2	0	558.841	5.040	50	10		KKCARL
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1	ZINC000004261874	552454113	/nfs/dbraw/zinc/45/41/13/552454113.db2.gz	BGBDMEPBLWJCHI-UHFFFAOYSA-N	-2	0	578.624	5.059	50	10	in-vitro	KKCARL
O=S(=O)([O-])c1ccc2cc(/N=N/c3ccc(Nc4ccccc4)c4ccccc34)c(S(=O)(=O)[O-])cc2c1	ZINC000004365654	552458219	/nfs/dbraw/zinc/45/82/19/552458219.db2.gz	BGHIEJHQLIHWPX-ZQHSETAFSA-N	-2	0	533.587	6.645	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000008770933	553141304	/nfs/dbraw/zinc/14/13/04/553141304.db2.gz	XBNPFXFHUMYNNG-XKZIYDEJSA-N	-2	0	500.507	5.096	50	10		KKCARL
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000020417678	553647690	/nfs/dbraw/zinc/64/76/90/553647690.db2.gz	UKGCIIPCEOXMPX-JAIQZWGSSA-N	-2	0	507.999	5.734	50	10		KKCARL
O=C([O-])c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1Cl	ZINC000084688816	553678040	/nfs/dbraw/zinc/67/80/40/553678040.db2.gz	YAMRNIPNQLBZFA-YBEGLDIGSA-N	-2	0	531.771	5.732	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000027522773	553829333	/nfs/dbraw/zinc/82/93/33/553829333.db2.gz	XWTVPWJZEIFLNI-OEAKJJBVSA-N	-2	0	514.534	5.603	50	10		KKCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960598	553873026	/nfs/dbraw/zinc/87/30/26/553873026.db2.gz	UMNFQCPZXJYIGO-CIAFOILYSA-N	-2	0	579.403	5.940	50	10		KKCARL
CC(=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000097962001	553882251	/nfs/dbraw/zinc/88/22/51/553882251.db2.gz	KYSGBLHMTQQMOT-UQQQWYQISA-N	-2	0	653.236	7.088	50	10		KKCARL
Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O	ZINC000098052857	554176342	/nfs/dbraw/zinc/17/63/42/554176342.db2.gz	COXVTLYNGOIATD-HVMBLDELSA-N	-4	0	872.894	6.670	50	10	in-man	KKCARL
CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000100235808	554258299	/nfs/dbraw/zinc/25/82/99/554258299.db2.gz	HJMCLJICFDZMLM-LPYMAVHISA-N	-2	0	579.472	5.681	50	10		KKCARL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100377578	554360588	/nfs/dbraw/zinc/36/05/88/554360588.db2.gz	JYMASDDNRSTLRF-RGVLZGJSSA-N	-2	0	539.371	5.499	50	10		KKCARL
COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108450666	571425369	/nfs/dbraw/zinc/42/53/69/571425369.db2.gz	KGMZHSSDEBMPHL-DEOSSOPVSA-N	-2	0	624.642	5.837	50	10	biogenic	KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000150341413	571458168	/nfs/dbraw/zinc/45/81/68/571458168.db2.gz	WBBRXOTXXGMTND-UANRMBORSA-N	-4	0	714.742	5.597	50	10		KKCARL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)c(S(=O)(=O)[O-])c2)cc1	ZINC000150662185	571527683	/nfs/dbraw/zinc/52/76/83/571527683.db2.gz	QEYHXQASCSZGMY-WVCCOWEBSA-N	-3	0	788.842	7.954	50	10		KKCARL
Nc1ccc(N=Nc2ccc3c(c2)C(=O)C(=NNc2ccc(N=Nc4ccc(N)cc4N)c(S(=O)(=O)[O-])c2)C(S(=O)(=O)[O-])=C3)c(N)c1	ZINC000257347218	572320803	/nfs/dbraw/zinc/32/08/03/572320803.db2.gz	ADRMADAIKSWNOR-UHFFFAOYSA-N	-2	0	676.697	6.614	50	10		KKCARL
COc1cc(N=Nc2c(C)cc(C)cc2S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)c2ccc(Nc3ccccc3)cc2cc1S(=O)(=O)[O-]	ZINC000257345510	1071224446	/nfs/dbraw/zinc/22/44/46/1071224446.db2.gz	XRCOXKGRXOPBFA-UHFFFAOYSA-N	-2	0	675.745	8.547	50	10		KKCARL
O=C([O-])CCCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1	ZINC000585152496	1071296417	/nfs/dbraw/zinc/29/64/17/1071296417.db2.gz	QSRADRVRJSSEAW-ZHZULCJRSA-N	-2	0	512.440	5.705	50	10		KKCARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Oc3cccc(Oc4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)c3)cc1)C2=O	ZINC000008434878	553029094	/nfs/dbraw/zinc/02/90/94/553029094.db2.gz	DUQWPAKPZCJADX-UHFFFAOYSA-N	-2	0	640.560	6.269	50	10		KKCARL
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2cc(Cl)ccc2Oc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1	ZINC000097943440	553768713	/nfs/dbraw/zinc/76/87/13/553768713.db2.gz	IWFAGJMZYCEETM-QNEJGDQOSA-N	-3	0	704.160	7.009	50	10		KKCARL
CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000097960526	553871967	/nfs/dbraw/zinc/87/19/67/553871967.db2.gz	ZOYYPKWPZDKDBT-HMAPJEAMSA-N	-2	0	577.431	6.531	50	10		KKCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960551	553872252	/nfs/dbraw/zinc/87/22/52/553872252.db2.gz	WRZWEKWOCHPGID-RGVLZGJSSA-N	-2	0	555.370	6.176	50	10		KKCARL
O=C([O-])c1ccc(COc2c(I)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4Cl)C3=O)cc2I)cc1	ZINC000097960542	553872306	/nfs/dbraw/zinc/87/23/06/553872306.db2.gz	FEHPHKVILOZAKZ-APSNUPSMSA-N	-2	0	763.109	6.987	50	10		KKCARL
CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C2=O)c1	ZINC000097960534	553872329	/nfs/dbraw/zinc/87/23/29/553872329.db2.gz	LXOMPEKLTYOVSJ-HMAPJEAMSA-N	-2	0	531.565	5.405	50	10		KKCARL
CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100081629	554207024	/nfs/dbraw/zinc/20/70/24/554207024.db2.gz	RTRMZNAYCDNFBA-LPYMAVHISA-N	-2	0	563.404	5.516	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccccc2F)[n-]c1=O	ZINC000100148585	554231002	/nfs/dbraw/zinc/23/10/02/554231002.db2.gz	VHNQPPHXEWQBAK-RCCKNPSSSA-N	-2	0	512.570	5.394	50	10		KKCARL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=S)N(c4ccccc4)C3=O)o2)c1	ZINC000100273100	554270643	/nfs/dbraw/zinc/27/06/43/554270643.db2.gz	PFFDAGZMFRYQPO-UHFFFAOYSA-N	-2	0	538.537	5.091	50	10		KKCARL
COC(=O)C[C@@H](c1ccc(-c2cccc(C(=O)[O-])c2)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108447534	571423799	/nfs/dbraw/zinc/42/37/99/571423799.db2.gz	RNTHWKDVGSXQJI-SFHVURJKSA-N	-2	0	542.496	5.230	50	10	biogenic	KKCARL
COC(=O)C[C@@H](c1ccc(-c2ccccc2C(=O)[O-])o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108448465	571424272	/nfs/dbraw/zinc/42/42/72/571424272.db2.gz	KSRNRYFDTQTVSN-SFHVURJKSA-N	-2	0	542.496	5.230	50	10	biogenic	KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000150341417	571458184	/nfs/dbraw/zinc/45/81/84/571458184.db2.gz	WBBRXOTXXGMTND-ZYAJZPNDSA-N	-4	0	714.742	5.597	50	10		KKCARL
CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150378223	571466622	/nfs/dbraw/zinc/46/66/22/571466622.db2.gz	KOPWLCNXSGUHTO-CIAFOILYSA-N	-2	0	656.327	6.453	50	10		KKCARL
Cc1cc(S(=O)(=O)[O-])c(N)c(N=Nc2ccc(-c3ccc(N=Nc4c(N)c(C)cc(S(=O)(=O)[O-])c4N)c(C)c3)cc2C)c1N	ZINC000257347346	572320761	/nfs/dbraw/zinc/32/07/61/572320761.db2.gz	FPRRTQFUCIKTDQ-UHFFFAOYSA-N	-2	0	638.732	6.240	50	10		KKCARL
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)[O-])c4s3)cc2)[C@@H](O)[C@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)[O-]	ZINC000257347414	572320864	/nfs/dbraw/zinc/32/08/64/572320864.db2.gz	HHWVPWRGKWZSML-HVNZXBJASA-N	-2	0	721.799	5.266	50	10		KKCARL
O=C1C=CC(=NNc2ccc([C@@H](c3ccc(NN=C4C(=O)C=Cc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)cc3)C3CCCCC3)cc2)C=C1	ZINC000257347471	572320869	/nfs/dbraw/zinc/32/08/69/572320869.db2.gz	IRYHBCRRNRAQKP-XIFFEERXSA-N	-2	0	700.795	9.287	50	10		KKCARL
COc1ccccc1N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(c3)cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3C)c4O)cc2cc1S(=O)(=O)[O-]	ZINC000257347724	572320941	/nfs/dbraw/zinc/32/09/41/572320941.db2.gz	RQOXTBNOVJMAHF-UHFFFAOYSA-N	-3	0	836.839	7.936	50	10		KKCARL
Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1	ZINC000257347651	572320978	/nfs/dbraw/zinc/32/09/78/572320978.db2.gz	OKRYVJRSHSURIS-UHFFFAOYSA-N	-2	0	583.582	7.276	50	10		KKCARL
O=C(Nc1ccc2cc(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc3cc(S(=O)(=O)[O-])ccc3c1)c2O	ZINC000257347846	572321071	/nfs/dbraw/zinc/32/10/71/572321071.db2.gz	VZXOULZAUPQVKM-BQBHGHGCSA-N	-3	0	826.847	9.067	50	10		KKCARL
CC(=O)Nc1ccc(NN=C2C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3C=C2S(=O)(=O)[O-])cc1	ZINC000257354982	1071224928	/nfs/dbraw/zinc/22/49/28/1071224928.db2.gz	ICIJDHUPWYQXGB-UHFFFAOYSA-N	-2	0	769.774	8.331	50	10		KKCARL
CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100074100	554203086	/nfs/dbraw/zinc/20/30/86/554203086.db2.gz	ZOYYPKWPZDKDBT-HYARGMPZSA-N	-2	0	577.431	5.690	50	10		KKCARL
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000043009120	554297122	/nfs/dbraw/zinc/29/71/22/554297122.db2.gz	NVFJBJBGMBUZOC-YVLHZVERSA-N	-3	0	558.399	5.469	50	10		KKCARL
COc1cc(N=Nc2c(C)cc(C)cc2S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)c2ccc(Nc3ccccc3)cc2cc1S(=O)(=O)[O-]	ZINC000049784488	554326208	/nfs/dbraw/zinc/32/62/08/554326208.db2.gz	XRCOXKGRXOPBFA-VHJMTFITSA-N	-2	0	675.745	8.547	50	10		KKCARL
O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c([O-])c(Br)c1	ZINC000053226070	554330122	/nfs/dbraw/zinc/33/01/22/554330122.db2.gz	KBOIWERPMSEKMQ-NYYWCZLTSA-N	-2	0	544.981	5.186	50	10		KKCARL
Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000103700855	555463958	/nfs/dbraw/zinc/46/39/58/555463958.db2.gz	YWEYATXLFZGAGS-GRSHGNNSSA-N	-2	0	572.868	5.348	50	10		KKCARL
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108451605	571425796	/nfs/dbraw/zinc/42/57/96/571425796.db2.gz	FFLGINURRIUQFE-GOSISDBHSA-N	-2	0	542.496	5.230	50	10	biogenic	KKCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150343377	571458875	/nfs/dbraw/zinc/45/88/75/571458875.db2.gz	LUJDARDNUCBLMG-VXLYETTFSA-N	-2	0	630.245	5.164	50	10		KKCARL
O=C([O-])c1ccc(N=Nc2c(O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3cc2S(=O)(=O)[O-])cc1	ZINC000150344791	571459468	/nfs/dbraw/zinc/45/94/68/571459468.db2.gz	VJHZFJOJOFPVJJ-HVMBLDELSA-N	-3	0	756.731	8.071	50	10		KKCARL
Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C=Cc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c5C4=O)cc3)cc1)C=C2	ZINC000169716112	571559269	/nfs/dbraw/zinc/55/92/69/571559269.db2.gz	RPWCBKBQHGGQED-ATXIYDNESA-N	-4	0	844.840	6.053	50	10		KKCARL
O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc(S(=O)(=O)[O-])c3ccccc13)c2O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O	ZINC000169716131	571559280	/nfs/dbraw/zinc/55/92/80/571559280.db2.gz	RXIFKFPFKMNPNW-IZRQRQPJSA-N	-3	0	842.846	8.772	50	10		KKCARL
Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc3c(O)c(N=Nc4c(Br)cc(Br)c5ccc(S(=O)(=O)[O-])cc54)c(S(=O)(=O)[O-])cc3c1)C2=O	ZINC000245240991	572214800	/nfs/dbraw/zinc/21/48/00/572214800.db2.gz	WDBYFLKQKSKNDL-ANAXZMQJSA-N	-3	0	881.515	8.236	50	10		KKCARL
O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(N=Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2ccccc12	ZINC000257347209	572320802	/nfs/dbraw/zinc/32/08/02/572320802.db2.gz	AAOMRJLIQLGUDX-UHFFFAOYSA-N	-2	0	653.698	8.766	50	10		KKCARL
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)[O-])c4s3)cc2)[C@H](O)[C@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)[O-]	ZINC000257347417	572320833	/nfs/dbraw/zinc/32/08/33/572320833.db2.gz	HHWVPWRGKWZSML-SUYBVONHSA-N	-2	0	721.799	5.266	50	10		KKCARL
CC(=O)C(=NNc1ccc(-c2ccc(NN=C3C(=O)C=Cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c43)cc2C)c(C)c1)C(=O)Nc1ccccc1	ZINC000257347791	572320985	/nfs/dbraw/zinc/32/09/85/572320985.db2.gz	ULDQAJBXYMETCK-OJJPJTGZSA-N	-2	0	715.766	8.250	50	10		KKCARL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(N=Nc2ccccc2)cc1	ZINC000257373199	572322332	/nfs/dbraw/zinc/32/23/32/572322332.db2.gz	QHXMGBJYVJFXEU-UHFFFAOYSA-N	-2	0	512.525	5.870	50	10		KKCARL
O=S(=O)([O-])c1cc([O-])c2c(c1)cc(S(=O)(=O)[O-])cc2/N=N/c1ccc(Nc2ccccc2)c2c1cccc2S(=O)(=O)[O-]	ZINC000004211948	552449531	/nfs/dbraw/zinc/44/95/31/552449531.db2.gz	QFVHZQCOUORWEI-ZQHSETAFSA-N	-4	0	629.650	5.598	50	10	in-man	KKCARL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(-c3ccc(Nc4cc(S(=O)(=O)[O-])c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000008385488	552990806	/nfs/dbraw/zinc/99/08/06/552990806.db2.gz	MCXHECMXNQTDIG-UHFFFAOYSA-N	-2	0	786.800	6.049	50	10		KKCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1	ZINC000013914541	553495450	/nfs/dbraw/zinc/49/54/50/553495450.db2.gz	GIVVIPIWMGGMSU-MSXFZWOLSA-N	-2	0	500.551	5.125	50	10		KKCARL
Nc1c(N=Nc2ccc(-c3ccc(NN=C4C=CC(=O)C=C4)cc3)cc2)c(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2	ZINC000080840655	553673531	/nfs/dbraw/zinc/67/35/31/553673531.db2.gz	SVDFQQGETUITSO-NQHUEDPDSA-N	-2	0	723.749	9.240	50	10		KKCARL
O=C([O-])c1cccc(-n2cccc2C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c1	ZINC000097960578	553872652	/nfs/dbraw/zinc/87/26/52/553872652.db2.gz	ARIVNNYAXVWKMH-JFLMPSFJSA-N	-2	0	535.600	6.150	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)c(Cl)c2)cc1Cl	ZINC000100045209	554193226	/nfs/dbraw/zinc/19/32/26/554193226.db2.gz	HKYYDLYCGBDWSB-KXDUCBLSSA-N	-2	0	623.504	8.410	50	10		KKCARL
CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100081645	554207056	/nfs/dbraw/zinc/20/70/56/554207056.db2.gz	QLVAWZUKHUHILS-SRZZPIQSSA-N	-2	0	553.398	6.060	50	10		KKCARL
O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2Cl)cc1	ZINC000100215900	554250363	/nfs/dbraw/zinc/25/03/63/554250363.db2.gz	PIMZIBYAIQIVKR-GIJQJNRQSA-N	-2	0	529.307	5.076	50	10		KKCARL
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000101114159	554642631	/nfs/dbraw/zinc/64/26/31/554642631.db2.gz	UFTUCAPRSXSHQT-XNTDXEJSSA-N	-2	0	542.857	5.623	50	10		KKCARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)n1	ZINC000101148369	554656556	/nfs/dbraw/zinc/65/65/56/554656556.db2.gz	BLNZDKWAQJEFFN-HOFJZWJUSA-N	-2	0	546.418	5.825	50	10		KKCARL
Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000150386551	571469415	/nfs/dbraw/zinc/46/94/15/571469415.db2.gz	ZVLGTZGWDIDDCR-VXLYETTFSA-N	-2	0	630.314	5.629	50	10		KKCARL
O=C([O-])c1ccccc1NC(=O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)SC1=S	ZINC000150405484	571479366	/nfs/dbraw/zinc/47/93/66/571479366.db2.gz	AHAPMEIMCAOHFB-OCEACIFDSA-N	-2	0	728.896	5.713	50	10		KKCARL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccccc1C=Cc1nc2ccccc2[nH]1	ZINC000245239053	572212659	/nfs/dbraw/zinc/21/26/59/572212659.db2.gz	DYGFYPFTTUXFLN-BPQGERBPSA-N	-2	0	550.574	5.501	50	10		KKCARL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccccc1C=Cc1nc2ccccc2[nH]1	ZINC000245239054	572212663	/nfs/dbraw/zinc/21/26/63/572212663.db2.gz	DYGFYPFTTUXFLN-PAONGWSOSA-N	-2	0	550.574	5.501	50	10		KKCARL
Cc1cc(-c2cc(C)c(NN=C3C(=O)C=Cc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1NN=C1C(=O)C=Cc2ccccc21	ZINC000257347350	572320813	/nfs/dbraw/zinc/32/08/13/572320813.db2.gz	FXFZHRKQNSIMHN-UHFFFAOYSA-N	-2	0	682.736	9.012	50	10		KKCARL
Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc(-c3ccc(NN=C4C=CC(=O)C=C4S(=O)(=O)[O-])cc3)cc1)c2O	ZINC000257347563	572320937	/nfs/dbraw/zinc/32/09/37/572320937.db2.gz	LBGIGKKBCWDMBD-UHFFFAOYSA-N	-2	0	619.637	6.824	50	10		KKCARL
Nc1ccc(N=Nc2ccc(N=Nc3c(N)c4c(cc3S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C(=NNc3ccc(N=Nc5ccc(N)cc5N)cc3)C4=O)cc2)c(N)c1	ZINC000257347891	572321018	/nfs/dbraw/zinc/32/10/18/572321018.db2.gz	YILRCDLYJGTFTH-UHFFFAOYSA-N	-2	0	795.824	8.611	50	10		KKCARL
O=C1c2c(cc(S(=O)(=O)[O-])cc2N=Nc2c(O)ccc3ccccc32)C=C(S(=O)(=O)[O-])C1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12	ZINC000257345495	1071224475	/nfs/dbraw/zinc/22/44/75/1071224475.db2.gz	WQWKYALNLSYERE-UHFFFAOYSA-N	-3	0	708.708	7.128	50	10		KKCARL
CC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)cc1	ZINC000150491100	1072905227	/nfs/dbraw/zinc/90/52/27/1072905227.db2.gz	UMNIBIBUKUEGOJ-UHFFFAOYSA-N	-2	0	758.739	8.595	50	10		KKCARL
O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O	ZINC000004683091	552471518	/nfs/dbraw/zinc/47/15/18/552471518.db2.gz	XKNUVBQTZXGYHL-NFSGFYSESA-N	-2	0	712.722	8.372	50	10		KKCARL
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2I)cc1	ZINC000097944427	553769636	/nfs/dbraw/zinc/76/96/36/553769636.db2.gz	ABFWUOUESRVHCP-ODLFYWEKSA-N	-2	0	602.381	5.379	50	10		KKCARL
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2Br)cc1	ZINC000097960519	553871948	/nfs/dbraw/zinc/87/19/48/553871948.db2.gz	RQANIQRQXWNKGH-ODLFYWEKSA-N	-2	0	600.219	5.996	50	10		KKCARL
O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c([O-])c(I)c1	ZINC000097960621	553873039	/nfs/dbraw/zinc/87/30/39/553873039.db2.gz	PNSZPAVXPNVVQK-NYYWCZLTSA-N	-2	0	591.981	5.029	50	10		KKCARL
CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(C(=O)[O-])c4)C3=O)c1C)CCCC2	ZINC000097960824	553873631	/nfs/dbraw/zinc/87/36/31/553873631.db2.gz	MCBILDNDXFFOAZ-KGENOOAVSA-N	-2	0	577.684	5.581	50	10		KKCARL
CCOc1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000097960869	553874024	/nfs/dbraw/zinc/87/40/24/553874024.db2.gz	IFNFFDUHTJRVGS-JAIQZWGSSA-N	-2	0	571.438	6.341	50	10		KKCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100137214	554227040	/nfs/dbraw/zinc/22/70/40/554227040.db2.gz	ZUGKYLNZEXRURI-VXLYETTFSA-N	-2	0	525.344	5.245	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccccc2Cl)[n-]c1=O	ZINC000100792007	554473338	/nfs/dbraw/zinc/47/33/38/554473338.db2.gz	NAXKKYJILXKMAI-RCCKNPSSSA-N	-2	0	529.025	5.908	50	10		KKCARL
CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)C1=CC=CC1=[N+](CC)c2ccc(S(=O)(=O)[O-])cc2[C@]1(C)CCCC(=O)[O-]	ZINC000060272894	554504921	/nfs/dbraw/zinc/50/49/21/554504921.db2.gz	TVSAPEPZMYLQTC-PMERELPUSA-O	-2	0	617.766	5.069	50	10		KKCARL
Cc1ccc2nc(-c3ccc(N=Nc4c(O)c5cc(S(=O)(=O)[O-])ccc5cc4S(=O)(=O)[O-])cc3)sc2c1	ZINC000102311590	554909758	/nfs/dbraw/zinc/90/97/58/554909758.db2.gz	YAHXQIXGYHQLEW-RQZHXJHFSA-N	-2	0	555.615	6.039	50	10		KKCARL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150343236	571458952	/nfs/dbraw/zinc/45/89/52/571458952.db2.gz	MTKXNGKQRVBPLB-RGVLZGJSSA-N	-2	0	628.273	5.718	50	10		KKCARL
CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150380358	571466865	/nfs/dbraw/zinc/46/68/65/571466865.db2.gz	JDYLBFLJPKGYSD-SRZZPIQSSA-N	-2	0	642.300	6.279	50	10		KKCARL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3ccc(C(=O)[O-])c(O)c3)c(C)c2)cc1C	ZINC000150663572	571528175	/nfs/dbraw/zinc/52/81/75/571528175.db2.gz	FROSUKFXJCKQMF-KZXLLFFESA-N	-3	0	626.651	6.911	50	10		KKCARL
Nc1cc(NCC(=O)[O-])c(S(=O)(=O)[O-])cc1N=Nc1cccc(N=NC2=C(S(=O)(=O)[O-])C=C3C=CC(=[NH+]Nc4cc(S(=O)(=O)[O-])c(NCC(=O)[O-])cc4N)C=C3C2=O)c1	ZINC000169715521	571559270	/nfs/dbraw/zinc/55/92/70/571559270.db2.gz	IUPSTWZMHHJOFC-KXXMNHFISA-N	-4	0	872.833	5.689	50	10		KKCARL
Cc1cc(NC(=O)Nc2ccc(/N=N/c3cc4c(cccc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)c(C)c2)ccc1/N=N/c1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000169730994	571559819	/nfs/dbraw/zinc/55/98/19/571559819.db2.gz	XFUDRSZJCBDNPN-QYGUTFKISA-N	-4	0	868.906	8.071	50	10		KKCARL
O=S(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2N=Nc2cccc(/C=C\c3nc4ccccc4[nH]3)c2)c(S(=O)(=O)[O-])c1	ZINC000245238829	572212760	/nfs/dbraw/zinc/21/27/60/572212760.db2.gz	BLIYGIDMNCXDBM-DGHFLSLFSA-N	-3	0	614.639	5.042	50	10		KKCARL
Cc1cc(NC(=O)Nc2ccc(N=Nc3cc4c(cccc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)c(C)c2)ccc1N=Nc1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000256124615	572305560	/nfs/dbraw/zinc/30/55/60/572305560.db2.gz	XFUDRSZJCBDNPN-UHFFFAOYSA-N	-4	0	868.906	8.071	50	10		KKCARL
Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4ccc(N=Nc5ccccc5)c5cc(S(=O)(=O)[O-])ccc45)c4cc(S(=O)(=O)[O-])ccc34)c(O)c2c1	ZINC000257347355	572320740	/nfs/dbraw/zinc/32/07/40/572320740.db2.gz	FZGYDRMMZZMMDK-UHFFFAOYSA-N	-3	0	811.836	9.420	50	10		KKCARL
Nc1ccc2c(c1N=Nc1ccc(S(=O)(=O)[O-])cc1Cl)C=C(S(=O)(=O)[O-])C(=NNc1ccc(-c3ccc(NN=C4C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C2=O	ZINC000257347598	572320926	/nfs/dbraw/zinc/32/09/26/572320926.db2.gz	MGJWBNYNGUJIDA-MJPVQEBDSA-N	-3	0	802.203	9.591	50	10		KKCARL
Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3c(N)ccc4cc(S(=O)(=O)[O-])cc(O)c43)cc2)cc1	ZINC000257349233	572321552	/nfs/dbraw/zinc/32/15/52/572321552.db2.gz	MPTZYMIJXLJHHT-UHFFFAOYSA-N	-2	0	684.712	7.560	50	10		KKCARL
O=C([O-])Cc1c(-c2ccc(C3CCCCC3)cc2)oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000524731870	1069835566	/nfs/dbraw/zinc/83/55/66/1069835566.db2.gz	NCJVPMAYUYBPEI-UHFFFAOYSA-N	-2	0	542.540	6.370	50	10		KKCARL
O=S(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc43)c(S(=O)(=O)[O-])c2)cc1	ZINC000004534268	552464132	/nfs/dbraw/zinc/46/41/32/552464132.db2.gz	BYABGQJPCPYPSZ-QSZPNPOGSA-N	-2	0	512.525	5.870	50	10	in-vitro	KKCARL
Cc1cc(S(=O)(=O)[O-])ccc1N=Nc1ccc(NN=C2C(=O)C=Cc3cccc(S(=O)(=O)[O-])c32)c(C)c1	ZINC000004537143	552464348	/nfs/dbraw/zinc/46/43/48/552464348.db2.gz	UGAHHGLYCNITTJ-PAMTUDGESA-N	-2	0	540.579	6.486	50	10		KKCARL
CCCCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1	ZINC000009088393	553208884	/nfs/dbraw/zinc/20/88/84/553208884.db2.gz	JUXOEWUQPKOOTE-LFVJCYFKSA-N	-2	0	501.608	5.378	50	10		KKCARL
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc5ccccc5c4)C3=O)o2)cc1Cl	ZINC000013635220	553478796	/nfs/dbraw/zinc/47/87/96/553478796.db2.gz	QCYPXGCEWPQWCQ-DEDYPNTBSA-N	-2	0	502.935	5.283	50	10		KKCARL
O=C([O-])c1ccc(COc2c(Cl)cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2Cl)cc1	ZINC000013899307	553495200	/nfs/dbraw/zinc/49/52/00/553495200.db2.gz	NQGZKFODXWQMOB-VCHYOVAHSA-N	-2	0	511.317	5.777	50	10		KKCARL
CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)/C1=C\C=C\C1=[N+](CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C	ZINC000072131073	553642199	/nfs/dbraw/zinc/64/21/99/553642199.db2.gz	YDNYBBRGPORVRT-UHFFFAOYSA-O	-2	0	631.793	5.459	50	10	in-vitro	KKCARL
Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)[O-])cc3)n2)ccc1S(=O)(=O)[O-]	ZINC000095731542	553711346	/nfs/dbraw/zinc/71/13/46/553711346.db2.gz	FKZYXSXLGDPBLH-XAHDOWKMSA-N	-4	0	807.032	5.674	50	10		KKCARL
O=C1c2c(cc(S(=O)(=O)[O-])cc2Nc2nc(Cl)nc(Nc3ccccc3)n2)C=C(S(=O)(=O)[O-])C1=NNc1ccccc1S(=O)(=O)[O-]	ZINC000095742393	553711838	/nfs/dbraw/zinc/71/18/38/553711838.db2.gz	YWERRMQUIDISQM-ULIFNZDWSA-N	-3	0	708.112	5.027	50	10		KKCARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCc4ccc(C(=O)[O-])cc4)c(I)c3)C2=O)cc1	ZINC000097944545	553770124	/nfs/dbraw/zinc/77/01/24/553770124.db2.gz	XPFHYAXMOPABAK-VXLYETTFSA-N	-2	0	724.245	5.688	50	10		KKCARL
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1	ZINC000033334424	553921528	/nfs/dbraw/zinc/92/15/28/553921528.db2.gz	TZANZGBCGDHSJH-MTJSOVHGSA-N	-2	0	507.999	5.680	50	10		KKCARL
CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000100241480	554260534	/nfs/dbraw/zinc/26/05/34/554260534.db2.gz	IFNFFDUHTJRVGS-RGVLZGJSSA-N	-2	0	571.438	5.501	50	10		KKCARL
O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)cc2Cl)cc1	ZINC000100444620	554393987	/nfs/dbraw/zinc/39/39/87/554393987.db2.gz	HYQRICGMHBKGGR-VCHYOVAHSA-N	-2	0	527.385	5.102	50	10		KKCARL
Nc1c(N=Nc2cccc([N+](=O)[O-])c2)c(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2	ZINC000101107738	554640533	/nfs/dbraw/zinc/64/05/33/554640533.db2.gz	SCNTUCUACRDDNP-BZHOXZENSA-N	-2	0	572.537	5.360	50	10		KKCARL
Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000169289767	562851746	/nfs/dbraw/zinc/85/17/46/562851746.db2.gz	ZBNARPCCDMHDDV-HVMBLDELSA-N	-4	0	872.894	6.670	50	10	fda	KKCARL
COC(=O)C[C@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c([O-])c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21	ZINC000108448243	571424133	/nfs/dbraw/zinc/42/41/33/571424133.db2.gz	ZDBBZBGFSGBOEC-OAQYLSRUSA-N	-2	0	585.609	5.251	50	10	biogenic	KKCARL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(C=Cc3nc4ccccc4[nH]3)cc1)C(S(=O)(=O)[O-])=C2	ZINC000245241160	572215118	/nfs/dbraw/zinc/21/51/18/572215118.db2.gz	YFCPNBURVWUWDE-XJDZHXSTSA-N	-2	0	565.589	5.083	50	10		KKCARL
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)[O-])c4s3)cc2)[C@H](O)[C@@H]1N=Nc1ccc(NC(=O)c2cccc(N)c2)cc1S(=O)(=O)[O-]	ZINC000257347415	572320848	/nfs/dbraw/zinc/32/08/48/572320848.db2.gz	HHWVPWRGKWZSML-MXBOTTGLSA-N	-2	0	721.799	5.266	50	10		KKCARL
COc1cc(-c2ccc(NN=C3C=C(S(=O)(=O)[O-])c4ccccc4C3=O)c(OC)c2)ccc1N=Nc1c(O)c2cc(O)c(C(=O)[O-])cc2cc1S(=O)(=O)[O-]	ZINC000257347472	572320876	/nfs/dbraw/zinc/32/08/76/572320876.db2.gz	ISDJYMKMTCNNEJ-UHFFFAOYSA-N	-3	0	774.742	7.816	50	10		KKCARL
O=C1C=CC(=NNc2ccc([C@H](c3ccc(NN=C4C(=O)C=Cc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)cc3)C3CCCCC3)cc2)C=C1	ZINC000257347470	572320880	/nfs/dbraw/zinc/32/08/80/572320880.db2.gz	IRYHBCRRNRAQKP-MGBGTMOVSA-N	-2	0	700.795	9.287	50	10		KKCARL
O=C1C=Cc2ccccc2C1=NNC1=CC(S(=O)(=O)[O-])=CC(=NNc2c(O)ccc3cc(S(=O)(=O)[O-])ccc32)C1=O	ZINC000257347792	572320932	/nfs/dbraw/zinc/32/09/32/572320932.db2.gz	UNQKGOZAZKPDEY-UHFFFAOYSA-N	-2	0	594.583	6.434	50	10		KKCARL
Nc1cc(N)c(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1N=Nc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1	ZINC000257347937	572321023	/nfs/dbraw/zinc/32/10/23/572321023.db2.gz	ZPTZVNALDNIANP-UHFFFAOYSA-N	-2	0	636.650	8.415	50	10		KKCARL
O=C1c2ccc(Nc3ccccc3)cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(-c2ccc(NN=C3C(=O)c4ccc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])cc2)cc1	ZINC000257347868	572321043	/nfs/dbraw/zinc/32/10/43/572321043.db2.gz	XKXJRPAWMFZKDW-UHFFFAOYSA-N	-3	0	825.859	9.386	50	10		KKCARL
O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccc(N=Nc2ccccc2)cc1	ZINC000004411274	552459563	/nfs/dbraw/zinc/45/95/63/552459563.db2.gz	PIEQFSVTZMAUJA-QSZPNPOGSA-N	-2	0	512.525	5.870	50	10	in-vitro	KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccc(C)cc2)[n-]c1=O	ZINC000008723354	553130230	/nfs/dbraw/zinc/13/02/30/553130230.db2.gz	PDEURXIGWKVYAW-KQWNVCNZSA-N	-2	0	508.607	5.563	50	10		KKCARL
CN(c1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccccc1S(=O)(=O)[O-])c2O)c1nc(Cl)nc(Nc2cccc(S(=O)(=O)[O-])c2)n1	ZINC000097943441	553768758	/nfs/dbraw/zinc/76/87/58/553768758.db2.gz	RGVYJSPNCNNDFJ-ULIFNZDWSA-N	-3	0	722.139	5.051	50	10		KKCARL
O=C([O-])c1cc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc5ccccc5c4)C3=O)o2)ccc1Cl	ZINC000027527968	553830976	/nfs/dbraw/zinc/83/09/76/553830976.db2.gz	TVQRFFWRYUSPQL-DEDYPNTBSA-N	-2	0	502.935	6.123	50	10		KKCARL
CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000097960525	553871937	/nfs/dbraw/zinc/87/19/37/553871937.db2.gz	QLVAWZUKHUHILS-NHDPSOOVSA-N	-2	0	553.398	6.901	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960566	553872734	/nfs/dbraw/zinc/87/27/34/553872734.db2.gz	YDTOVDGYXCSYRP-HAHDFKILSA-N	-2	0	528.561	5.777	50	10		KKCARL
O=C([O-])c1ccc(COc2c(I)cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2I)cc1	ZINC000033358384	553955159	/nfs/dbraw/zinc/95/51/59/553955159.db2.gz	LKHGRLYTSRKTJS-ZDLGFXPLSA-N	-2	0	694.219	5.680	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1	ZINC000100031715	554186139	/nfs/dbraw/zinc/18/61/39/554186139.db2.gz	KSEGFFDUTODYKR-KHFFFTKUSA-N	-2	0	521.537	5.032	50	10		KKCARL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C4C5CC6CC(C5)CC4C6)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100218424	554251483	/nfs/dbraw/zinc/25/14/83/554251483.db2.gz	RJDNRFYNSPNKET-RHANQZHGSA-N	-2	0	606.675	6.179	50	10		KKCARL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100232702	554257534	/nfs/dbraw/zinc/25/75/34/554257534.db2.gz	SFQFWEVQLUQWCE-JLPGSUDCSA-N	-2	0	542.588	5.326	50	10		KKCARL
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)cc2Br)cc1	ZINC000100444564	554393990	/nfs/dbraw/zinc/39/39/90/554393990.db2.gz	RQANIQRQXWNKGH-YBFXNURJSA-N	-2	0	600.219	5.155	50	10		KKCARL
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1S(=O)(=O)[O-]	ZINC000100511017	554408362	/nfs/dbraw/zinc/40/83/62/554408362.db2.gz	UTQDMCNLBOSJOC-ZPKNHPDFSA-N	-2	0	505.581	5.393	50	10		KKCARL
O=c1c(=NNc2ccc(Br)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3ccc(Br)cc3S(=O)(=O)[O-])c(=O)c1=2	ZINC000150338552	562843116	/nfs/dbraw/zinc/84/31/16/562843116.db2.gz	QJTJGSDSFNFCRT-NBHCHVEOSA-N	-4	0	846.444	5.594	50	10		KKCARL
O=C([O-])c1cccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4cccc(C(=O)[O-])c4)C3=O)SC2=S)c1	ZINC000150406698	571479862	/nfs/dbraw/zinc/47/98/62/571479862.db2.gz	SESMTBSXIRXFSB-OCEACIFDSA-N	-2	0	728.896	5.713	50	10		KKCARL
O=C([O-])c1ccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4ccc(C(=O)[O-])cc4)C3=O)SC2=S)cc1	ZINC000150426362	571490614	/nfs/dbraw/zinc/49/06/14/571490614.db2.gz	VBROLCAYIWLTBK-OCEACIFDSA-N	-2	0	728.896	5.713	50	10		KKCARL
O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccc(N=Nc2ccccc2)cc1	ZINC000263605131	572129454	/nfs/dbraw/zinc/12/94/54/572129454.db2.gz	PIEQFSVTZMAUJA-UHFFFAOYSA-N	-2	0	512.525	5.870	50	10		KKCARL
O=S(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2N=Nc2cccc(/C=C/c3nc4ccccc4[nH]3)c2)c(S(=O)(=O)[O-])c1	ZINC000245238830	572212612	/nfs/dbraw/zinc/21/26/12/572212612.db2.gz	BLIYGIDMNCXDBM-NPMFLURZSA-N	-3	0	614.639	5.042	50	10		KKCARL
CCOc1ccc(N=Nc2ccc(Sc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1	ZINC000256081129	572305487	/nfs/dbraw/zinc/30/54/87/572305487.db2.gz	XBPAOWDSWITNCH-UHFFFAOYSA-N	-2	0	642.737	7.959	50	10		KKCARL
Nc1ccc2c(c1)C(=O)C(=NNc1ccc(-c3ccc(NN=C4C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)[O-])=C2	ZINC000257347469	572320826	/nfs/dbraw/zinc/32/08/26/572320826.db2.gz	IRGWFPQSVKCDEC-UHFFFAOYSA-N	-2	0	583.582	7.276	50	10		KKCARL
CCOc1cc(N=Nc2ccc(N)c(OC)c2)c2cc(S(=O)(=O)[O-])ccc2c1NN=C1C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	ZINC000257347649	572320914	/nfs/dbraw/zinc/32/09/14/572320914.db2.gz	OFEWTTHURUAVAY-UHFFFAOYSA-N	-2	0	651.679	7.012	50	10		KKCARL
Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	ZINC000003830554	552419155	/nfs/dbraw/zinc/41/91/55/552419155.db2.gz	HFHIDKQMGIGARX-ATXIYDNESA-N	-2	0	652.714	8.149	50	10	in-man	KKCARL
Nc1c(N=Nc2ccc(-c3ccc(NN=C4C=C(S(=O)(=O)[O-])c5ccccc5C4=O)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	ZINC000004365791	552458214	/nfs/dbraw/zinc/45/82/14/552458214.db2.gz	TZCACGMZCLGYSG-VHJMTFITSA-N	-2	0	653.698	8.272	50	10	in-vitro	KKCARL
CCCCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)C(=O)[N-]C2=S)cc1	ZINC000020011029	553656502	/nfs/dbraw/zinc/65/65/02/553656502.db2.gz	NJWOLONOGCZQOL-LFVJCYFKSA-N	-2	0	501.608	5.807	50	10		KKCARL
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1	ZINC000033358375	553955140	/nfs/dbraw/zinc/95/51/40/553955140.db2.gz	XAMYTXFLSRGFJX-YBFXNURJSA-N	-2	0	571.836	6.051	50	10		KKCARL
Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000100249233	554261920	/nfs/dbraw/zinc/26/19/20/554261920.db2.gz	STAVGTNYBDZTRS-GRSHGNNSSA-N	-2	0	558.841	5.040	50	10		KKCARL
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)n1	ZINC000100929789	554526179	/nfs/dbraw/zinc/52/61/79/554526179.db2.gz	DDCUVAKDJZZVNW-HOFJZWJUSA-N	-2	0	546.418	5.825	50	10		KKCARL
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2O)cc1	ZINC000100931000	554527103	/nfs/dbraw/zinc/52/71/03/554527103.db2.gz	OLNJDPKJRJWEQH-DEDYPNTBSA-N	-2	0	517.394	5.218	50	10		KKCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100949339	554537026	/nfs/dbraw/zinc/53/70/26/554537026.db2.gz	SFQFWEVQLUQWCE-LFVJCYFKSA-N	-2	0	542.588	5.326	50	10		KKCARL
COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccccc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108448724	571424365	/nfs/dbraw/zinc/42/43/65/571424365.db2.gz	HAHCOVJCZSVKSS-QHCPKHFHSA-N	-2	0	582.605	5.902	50	10	biogenic	KKCARL
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108451608	571425864	/nfs/dbraw/zinc/42/58/64/571425864.db2.gz	FFLGINURRIUQFE-SFHVURJKSA-N	-2	0	542.496	5.230	50	10	biogenic	KKCARL
O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000150381578	571466982	/nfs/dbraw/zinc/46/69/82/571466982.db2.gz	WGYQALRTJMTXAR-VCHYOVAHSA-N	-2	0	616.287	5.320	50	10		KKCARL
CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000150403057	571478528	/nfs/dbraw/zinc/47/85/28/571478528.db2.gz	LWSIVCKEMLPVTA-RGVLZGJSSA-N	-2	0	660.340	5.719	50	10		KKCARL
COc1cc(-c2ccc(NN=C3C=Cc4c(cccc4S(=O)(=O)[O-])C3=O)c(OC)c2)ccc1NN=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O	ZINC000150661211	571527342	/nfs/dbraw/zinc/52/73/42/571527342.db2.gz	PMVROBSJLDBHDK-ATXIYDNESA-N	-2	0	714.734	8.413	50	10		KKCARL
CCCCCOc1ccc(Cl)cc1C(=O)Nc1cc2c(cc1NC(=O)c1cc(Cl)ccc1OCCCCC)[n+]([O-])c1ccccc1[n+]2[O-]	ZINC000248258762	572257382	/nfs/dbraw/zinc/25/73/82/572257382.db2.gz	LQKNHVHDPYMYPG-UHFFFAOYSA-N	-2	0	691.612	8.209	50	10		KKCARL
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(N)c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])ccc65)cc4)cc3)cc2)cc1	ZINC000256271658	572305604	/nfs/dbraw/zinc/30/56/04/572305604.db2.gz	KZKGWVLEJATMQM-UHFFFAOYSA-N	-2	0	757.828	8.489	50	10		KKCARL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)[O-])cc5C=C4S(=O)(=O)[O-])cc3)cc1)C(S(=O)(=O)[O-])=C2	ZINC000257347485	572320843	/nfs/dbraw/zinc/32/08/43/572320843.db2.gz	IZPWYVQTUVBMCO-UHFFFAOYSA-N	-4	0	844.840	6.053	50	10		KKCARL
O=S(=O)([O-])c1cccc(/N=N/c2ccc(/N=N/c3ccc(Nc4ccccc4)c4c3cccc4S(=O)(=O)[O-])c3ccccc23)c1	ZINC000004235564	552451491	/nfs/dbraw/zinc/45/14/91/552451491.db2.gz	DJRZPZBRKRAGBD-XGMUGIETSA-N	-2	0	637.699	9.061	50	10		KKCARL
Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O	ZINC000004261864	552454121	/nfs/dbraw/zinc/45/41/21/552454121.db2.gz	ZATHVTMEPLUQKK-UHFFFAOYSA-N	-2	0	634.732	6.293	50	10		KKCARL
O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2Cl)c1	ZINC000009907603	553316020	/nfs/dbraw/zinc/31/60/20/553316020.db2.gz	HWRKHSCARDCPNN-ODLFYWEKSA-N	-2	0	510.930	5.428	50	10		KKCARL
O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C(O)=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1O	ZINC000072099655	553640011	/nfs/dbraw/zinc/64/00/11/553640011.db2.gz	VRBLWSNMXXFIDO-YGCIHOFZSA-N	-2	0	612.598	6.004	50	10		KKCARL
CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4S(=O)(=O)[O-])c3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1)c1nc(Cl)nc(Cl)n1	ZINC000087520229	553693239	/nfs/dbraw/zinc/69/32/39/553693239.db2.gz	XBOVMYYXPJSURC-NVQSTNCTSA-N	-3	0	715.531	5.114	50	10	in-vitro	KKCARL
CC(=O)Nc1ccc(NN=C2C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3C=C2S(=O)(=O)[O-])cc1	ZINC000095101015	553699851	/nfs/dbraw/zinc/69/98/51/553699851.db2.gz	ICIJDHUPWYQXGB-LMXNTIJMSA-N	-2	0	769.774	8.331	50	10		KKCARL
O=C([O-])C1=CC(=NNc2ccc(-c3ccc(NN=C4C=CC(=O)C(C(=O)[O-])=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=CC1=O	ZINC000095101004	553699859	/nfs/dbraw/zinc/69/98/59/553699859.db2.gz	YKTYNSMVHJIZEJ-QAVVBOBSSA-N	-4	0	642.580	5.485	50	10		KKCARL
CCOc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1	ZINC000095101025	553699876	/nfs/dbraw/zinc/69/98/76/553699876.db2.gz	AVERNFJXXRIVQN-NLXQZVPMSA-N	-2	0	636.708	7.979	50	10		KKCARL
O=C1C=Cc2ccccc2C1=NNc1ccc(-c2ccc(NN=C3C(=O)C=Cc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000095866663	553714362	/nfs/dbraw/zinc/71/43/62/553714362.db2.gz	CPERTUHFXCKOES-LBYUQGKWSA-N	-2	0	654.682	8.395	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960557	553872217	/nfs/dbraw/zinc/87/22/17/553872217.db2.gz	QFQBLNQSEAAHEO-VXLYETTFSA-N	-2	0	541.343	5.786	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960599	553873018	/nfs/dbraw/zinc/87/30/18/553873018.db2.gz	DVKNRCZZCJDSPD-RGVLZGJSSA-N	-2	0	565.376	5.550	50	10		KKCARL
CCOc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000097960861	553874110	/nfs/dbraw/zinc/87/41/10/553874110.db2.gz	IEPTXARKMWNQQL-BKUYFWCQSA-N	-2	0	581.444	5.797	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000033358389	553955080	/nfs/dbraw/zinc/95/50/80/553955080.db2.gz	GBKAAQLOEWRVLI-OEAKJJBVSA-N	-2	0	530.602	5.767	50	10		KKCARL
CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(O)c(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)c1	ZINC000100148774	554231018	/nfs/dbraw/zinc/23/10/18/554231018.db2.gz	UTZQTXAHXSALFA-YBOYZMIGSA-N	-2	0	528.519	5.107	50	10		KKCARL
CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(O)c(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)c1	ZINC000100148788	554231040	/nfs/dbraw/zinc/23/10/40/554231040.db2.gz	UTZQTXAHXSALFA-OZEVPFDHSA-N	-2	0	528.519	5.107	50	10		KKCARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100235792	554258317	/nfs/dbraw/zinc/25/83/17/554258317.db2.gz	QTWHKEIXFGUWFO-RGVLZGJSSA-N	-2	0	555.370	5.336	50	10		KKCARL
COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000066129120	554528859	/nfs/dbraw/zinc/52/88/59/554528859.db2.gz	YIOSFXSVRSOZQF-SRZZPIQSSA-N	-2	0	556.017	5.730	50	10		KKCARL
COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O	ZINC000101122770	554643891	/nfs/dbraw/zinc/64/38/91/554643891.db2.gz	FFPIVVLRBQAXSJ-PXLXIMEGSA-N	-2	0	511.003	5.176	50	10		KKCARL
COC(=O)C[C@@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c([O-])c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21	ZINC000108448239	571424127	/nfs/dbraw/zinc/42/41/27/571424127.db2.gz	ZDBBZBGFSGBOEC-NRFANRHFSA-N	-2	0	585.609	5.251	50	10	biogenic	KKCARL
Cc1ccc2nc(-c3ccc(/N=N/c4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-]	ZINC000150344855	571459646	/nfs/dbraw/zinc/45/96/46/571459646.db2.gz	PYBFBYFQKQKBCP-QNEJGDQOSA-N	-2	0	636.758	7.766	50	10		KKCARL
CCOc1ccc(N=Nc2ccc(-c3ccc(NN=C4C(=O)C=Cc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)c(C)c3)cc2C)cc1	ZINC000257347793	572321027	/nfs/dbraw/zinc/32/10/27/572321027.db2.gz	UPWKNFZOZGYCQR-UHFFFAOYSA-N	-2	0	660.730	8.552	50	10		KKCARL
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	ZINC000257351805	572321832	/nfs/dbraw/zinc/32/18/32/572321832.db2.gz	HFHIDKQMGIGARX-UHFFFAOYSA-N	-2	0	652.714	8.149	50	10	aggregator,in-vitro	KKCARL
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000002783040	552188992	/nfs/dbraw/zinc/18/89/92/552188992.db2.gz	YLNBGSWHMHWHAM-VXLYETTFSA-N	-2	0	572.868	5.348	50	10		KKCARL
Cc1ccc(Nc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)[O-])c4)c4ccccc34)c3cccc(S(=O)(=O)[O-])c23)cc1	ZINC000004366416	552458380	/nfs/dbraw/zinc/45/83/80/552458380.db2.gz	JLGHRHTZYNYXMD-JKWOPUAESA-N	-2	0	651.726	9.369	50	10		KKCARL
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000008741229	553132793	/nfs/dbraw/zinc/13/27/93/553132793.db2.gz	ZRIVLDJIHJBUEG-UDWIEESQSA-N	-2	0	508.328	5.062	50	10		KKCARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2O)cc1	ZINC000016312061	553560002	/nfs/dbraw/zinc/56/00/02/553560002.db2.gz	PCTIVOCCQRXTKN-HYARGMPZSA-N	-2	0	511.003	5.182	50	10		KKCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1	ZINC000083328344	553677069	/nfs/dbraw/zinc/67/70/69/553677069.db2.gz	GIVVIPIWMGGMSU-WYMPLXKRSA-N	-2	0	500.551	5.125	50	10		KKCARL
O=C([O-])c1ccccc1-c1c2cc(Cl)c([O-])c(CN(Cc3ccccn3)Cc3ccccn3)c2oc2c(CN(Cc3ccccn3)Cc3ccccn3)c(=O)c(Cl)cc1-2	ZINC000094313272	553697434	/nfs/dbraw/zinc/69/74/34/553697434.db2.gz	NKEYRLVORYSIBB-UHFFFAOYSA-N	-2	0	823.737	9.260	50	10	in-vitro	KKCARL
O=C([O-])c1ccc(COc2c(Br)cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000097960521	553871907	/nfs/dbraw/zinc/87/19/07/553871907.db2.gz	AMMMFZAQLYVBSC-ZDLGFXPLSA-N	-2	0	600.219	5.996	50	10		KKCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000097961739	553880641	/nfs/dbraw/zinc/88/06/41/553880641.db2.gz	LZVQHVCNDGSHKF-WOJGMQOQSA-N	-2	0	569.364	5.533	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)c(Cl)c2)cc1Cl	ZINC000100045205	554193207	/nfs/dbraw/zinc/19/32/07/554193207.db2.gz	HKYYDLYCGBDWSB-VAQKTCNRSA-N	-2	0	623.504	8.410	50	10		KKCARL
Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2	ZINC000100048397	554194132	/nfs/dbraw/zinc/19/41/32/554194132.db2.gz	HKJKONMZMPUGHJ-BZHOXZENSA-N	-2	0	572.537	5.360	50	10	in-vitro	KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000059222096	554385602	/nfs/dbraw/zinc/38/56/02/554385602.db2.gz	ICKFKSTZNUGPKY-UDWIEESQSA-N	-2	0	565.376	5.550	50	10		KKCARL
CC(=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1	ZINC000101153601	554658078	/nfs/dbraw/zinc/65/80/78/554658078.db2.gz	YWAXSEDCJPQYSC-HAVVHWLPSA-N	-2	0	572.697	5.691	50	10		KKCARL
O=c1ccc(=NNc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)c1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12	ZINC000257347342	572320751	/nfs/dbraw/zinc/32/07/51/572320751.db2.gz	FNPVZVCEDZMLGA-UHFFFAOYSA-N	-2	0	578.584	6.728	50	10		KKCARL
CCOc1ccc(N=Nc2ccc(-c3ccc(NN=C4C(=O)C=Cc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)cc3)cc2)cc1	ZINC000257347847	572321009	/nfs/dbraw/zinc/32/10/09/572321009.db2.gz	WFDQLHCSKAIOER-UHFFFAOYSA-N	-2	0	632.676	7.935	50	10		KKCARL
Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc2c1/N=N/c1ccc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])ccc43)c(Cl)c2)cc1Cl	ZINC000195765287	1071047504	/nfs/dbraw/zinc/04/75/04/1071047504.db2.gz	FXVPOIQQSVLCLD-HVMBLDELSA-N	-4	0	881.732	7.949	50	10		KKCARL
CC1=C(C(=O)[O-])C(=O)C(=NNc2ccc(-c3ccc(NN=C4C=CC(C)=C(C(=O)[O-])C4=O)cc3)cc2)C=C1	ZINC000032650050	1071189989	/nfs/dbraw/zinc/18/99/89/1071189989.db2.gz	ROTUKQQTPPTLEL-JWTBXLROSA-N	-2	0	510.506	7.609	50	10		KKCARL
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(NN=C5C(=O)C=Cc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c65)c(C)c4)cc3C)cc2)cc1	ZINC000008830540	553158144	/nfs/dbraw/zinc/15/81/44/553158144.db2.gz	SIGHAVOYMKYMPO-VJETXLNASA-N	-2	0	786.866	9.230	50	10		KKCARL
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000009763791	553303505	/nfs/dbraw/zinc/30/35/05/553303505.db2.gz	YPQFNQBHZCQQJW-YDZHTSKRSA-N	-2	0	501.608	5.055	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000095832026	553713693	/nfs/dbraw/zinc/71/36/93/553713693.db2.gz	WBBRXOTXXGMTND-XKHKEKGESA-N	-4	0	714.742	5.597	50	10		KKCARL
O=C([O-])COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCCC2)cc1	ZINC000096116103	553726438	/nfs/dbraw/zinc/72/64/38/553726438.db2.gz	AKJRWBBQQJDKCB-UHFFFAOYSA-N	-2	0	503.511	5.061	50	10	biogenic	KKCARL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3ccc(C(=O)[O-])c(O)c3)c(C)c2)cc1C	ZINC000097943392	553768558	/nfs/dbraw/zinc/76/85/58/553768558.db2.gz	FROSUKFXJCKQMF-GQGLHXSCSA-N	-3	0	626.651	6.911	50	10		KKCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000097960554	553872324	/nfs/dbraw/zinc/87/23/24/553872324.db2.gz	JOIBSGCQKROJJJ-CIAFOILYSA-N	-2	0	534.952	5.831	50	10		KKCARL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c([O-])c(I)c1	ZINC000097961004	553874763	/nfs/dbraw/zinc/87/47/63/553874763.db2.gz	QDLMYCORFUDGDX-NYYWCZLTSA-N	-2	0	608.049	5.193	50	10		KKCARL
COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=O)cc1	ZINC000033353692	553926475	/nfs/dbraw/zinc/92/64/75/553926475.db2.gz	ISGHTMRAKOOFPC-USHMODERSA-N	-2	0	598.729	5.472	50	10		KKCARL
COc1ccccc1NC(=O)C(N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)[O-])c3s2)cc1S(=O)(=O)[O-])C(C)=O	ZINC000100048589	554194127	/nfs/dbraw/zinc/19/41/27/554194127.db2.gz	HHYSEQAHYOCMSH-ORHGHDGYSA-N	-2	0	618.671	5.286	50	10		KKCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100201034	554246962	/nfs/dbraw/zinc/24/69/62/554246962.db2.gz	KPMSCSAQMXRZRE-FYJGNVAPSA-N	-2	0	579.403	5.100	50	10		KKCARL
COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C(=O)[N-]C2=S)cc1	ZINC000100215987	554250282	/nfs/dbraw/zinc/25/02/82/554250282.db2.gz	GWBVYJJWGLBMHH-VXLYETTFSA-N	-2	0	557.411	5.111	50	10		KKCARL
CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)C1=CC=CC1=[N+](CC)c2ccc(S(=O)(=O)[O-])cc2[C@@]1(C)CCCC(=O)[O-]	ZINC000060272892	554504993	/nfs/dbraw/zinc/50/49/93/554504993.db2.gz	TVSAPEPZMYLQTC-SSEXGKCCSA-O	-2	0	617.766	5.069	50	10		KKCARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2O)cc1	ZINC000101083475	554579824	/nfs/dbraw/zinc/57/98/24/554579824.db2.gz	YWRSTRRIEFQQJS-DEDYPNTBSA-N	-2	0	517.394	5.218	50	10		KKCARL
COC(=O)C[C@H](c1ccc(-c2ccccc2C(=O)[O-])o1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108448463	571424251	/nfs/dbraw/zinc/42/42/51/571424251.db2.gz	KSRNRYFDTQTVSN-GOSISDBHSA-N	-2	0	542.496	5.230	50	10	biogenic	KKCARL
COc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)[O-])c4ccccc4c3N)c(OC)c2)ccc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1N	ZINC000257347321	572320755	/nfs/dbraw/zinc/32/07/55/572320755.db2.gz	DZXPRYUVRGUYGO-UHFFFAOYSA-N	-2	0	712.766	8.166	50	10		KKCARL
Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc(NN=C3C(=O)c4ccc(NN=C5C=CC(=O)C=C5)cc4C=C3S(=O)(=O)[O-])cc1)C2=O	ZINC000257347583	572320911	/nfs/dbraw/zinc/32/09/11/572320911.db2.gz	LSFAVYFZVALMBH-UHFFFAOYSA-N	-2	0	713.710	8.432	50	10		KKCARL
CC(C)c1ccc(-c2oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c3c2CC(=O)[O-])cc1	ZINC000524729712	1069825995	/nfs/dbraw/zinc/82/59/95/1069825995.db2.gz	GALHSIDCHHUBSL-UHFFFAOYSA-N	-2	0	502.475	5.446	50	10		KKCARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000150343121	1069866832	/nfs/dbraw/zinc/86/68/32/1069866832.db2.gz	HLSFDKVTAWHPSJ-RGVLZGJSSA-N	-2	0	644.272	5.554	50	10		KKCARL
Cc1ccc2nc(-c3ccc(/N=N/Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)[O-])c6s5)cc4)cc3)sc2c1S(=O)(=O)[O-]	ZINC000004404492	552459509	/nfs/dbraw/zinc/45/95/09/552459509.db2.gz	ZALFXJGMURTKRI-UHFFFAOYSA-N	-2	0	651.773	7.461	50	10		KKCARL
COc1cc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)c(C)cc1N=Nc1c(O)c2ccc(Nc3ccccc3)cc2cc1S(=O)(=O)[O-]	ZINC000095538276	553703054	/nfs/dbraw/zinc/70/30/54/553703054.db2.gz	OJWWQROAEXSSTO-NFSGFYSESA-N	-4	0	793.814	8.036	50	10		KKCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100137173	554227026	/nfs/dbraw/zinc/22/70/26/554227026.db2.gz	SBYSRAVSQMYBAL-VXLYETTFSA-N	-2	0	614.246	5.464	50	10		KKCARL
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000100159954	554234386	/nfs/dbraw/zinc/23/43/86/554234386.db2.gz	CUOVGYVLKQOVPT-FYJGNVAPSA-N	-2	0	565.445	5.120	50	10		KKCARL
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc2ccccc2c1S(=O)(=O)[O-]	ZINC000100511014	554408388	/nfs/dbraw/zinc/40/83/88/554408388.db2.gz	UTQDMCNLBOSJOC-CWHMERMBSA-N	-2	0	505.581	5.393	50	10		KKCARL
CC(=O)Nc1ccc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c3ccc(S(=O)(=O)[O-])cc13)C(S(=O)(=O)[O-])=C2	ZINC000169712282	571559211	/nfs/dbraw/zinc/55/92/11/571559211.db2.gz	RXERRVKLABZRCU-CJQWSLHQSA-N	-4	0	779.765	5.475	50	10	endogenous,in-man	KKCARL
CC(=O)Nc1ccc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c3ccc(S(=O)(=O)[O-])cc13)C(S(=O)(=O)[O-])=C2	ZINC000169724395	571559654	/nfs/dbraw/zinc/55/96/54/571559654.db2.gz	RXERRVKLABZRCU-SSXVINJQSA-N	-4	0	779.765	5.475	50	10		KKCARL
O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)ccc1S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C2)c1ccccc1	ZINC000169730991	571559792	/nfs/dbraw/zinc/55/97/92/571559792.db2.gz	ZWONWYNZSWOYQC-CDJCAARLSA-N	-4	0	907.299	5.526	50	10		KKCARL
O=C([O-])c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(=O)n(-c4ccccc4)[n-]c3C(=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000225105524	571647756	/nfs/dbraw/zinc/64/77/56/571647756.db2.gz	RHFJVXNLQZZBMV-LBYUQGKWSA-N	-6	0	774.706	5.857	50	10		KKCARL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(C=Cc2nc3ccccc3[nH]2)cc1	ZINC000245238836	572212668	/nfs/dbraw/zinc/21/26/68/572212668.db2.gz	BNPGXKUMUMCMHO-XSQUDIARSA-N	-2	0	550.574	5.501	50	10		KKCARL
O=S(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2N=Nc2ccccc2/C=C/c2nc3ccccc3[nH]2)c(S(=O)(=O)[O-])c1	ZINC000245240921	572214785	/nfs/dbraw/zinc/21/47/85/572214785.db2.gz	VDRQIBOYTROSEX-BPQGERBPSA-N	-3	0	614.639	5.042	50	10		KKCARL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(C=Cc3nc4ccccc4[nH]3)cc1)C(S(=O)(=O)[O-])=C2	ZINC000245241159	572215016	/nfs/dbraw/zinc/21/50/16/572215016.db2.gz	YFCPNBURVWUWDE-UAHHNOISSA-N	-2	0	565.589	5.083	50	10		KKCARL
COc1cc(-c2ccc(NN=C3C=C(S(=O)(=O)[O-])c4ccccc4C3=O)c(OC)c2)ccc1NN=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O	ZINC000257347413	572320871	/nfs/dbraw/zinc/32/08/71/572320871.db2.gz	HHIMHPSTBORQAB-UHFFFAOYSA-N	-2	0	714.734	8.413	50	10		KKCARL
Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3cc(S(=O)(=O)[O-])c4ccccc4c3N)cc2)cc1	ZINC000257347557	572320989	/nfs/dbraw/zinc/32/09/89/572320989.db2.gz	KXXRNNGEMNIAFA-UHFFFAOYSA-N	-2	0	668.713	7.854	50	10		KKCARL
O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1cc(Br)c([O-])c(Br)c1	ZINC000000665076	551516702	/nfs/dbraw/zinc/51/67/02/551516702.db2.gz	SQTIDZGKKIPQOI-VZUCSPMQSA-N	-2	0	561.049	5.351	50	10		KKCARL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(Br)c([O-])c(Br)c1	ZINC000000852837	551549805	/nfs/dbraw/zinc/54/98/05/551549805.db2.gz	WRJCUIVJVIKXQY-NYYWCZLTSA-N	-2	0	561.049	5.351	50	10		KKCARL
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000002156482	551779744	/nfs/dbraw/zinc/77/97/44/551779744.db2.gz	YWEYATXLFZGAGS-VXLYETTFSA-N	-2	0	572.868	5.348	50	10		KKCARL
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	ZINC000080902125	553673535	/nfs/dbraw/zinc/67/35/35/553673535.db2.gz	ZMQJXVGDHQCYTO-UHFFFAOYSA-N	-2	0	560.694	5.158	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960553	553872235	/nfs/dbraw/zinc/87/22/35/553872235.db2.gz	PEDRZLPFYMVTBK-VCHYOVAHSA-N	-2	0	541.343	5.786	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3Br)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960604	553873020	/nfs/dbraw/zinc/87/30/20/553873020.db2.gz	REVTYNVFCUADET-UNOMPAQXSA-N	-2	0	565.376	5.550	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000097960608	553873063	/nfs/dbraw/zinc/87/30/63/553873063.db2.gz	WYVUWFWMQKDKNX-FDVSRXAVSA-N	-2	0	606.675	6.947	50	10		KKCARL
O=C([O-])c1ccc(Oc2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)cc1C(=O)[O-]	ZINC000097962189	553883597	/nfs/dbraw/zinc/88/35/97/553883597.db2.gz	WAHZGRAPHFZNNS-HEFFKOSUSA-N	-2	0	626.581	7.344	50	10		KKCARL
O=C([O-])c1ccc(COc2c(Br)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2Br)cc1	ZINC000033358376	553955096	/nfs/dbraw/zinc/95/50/96/553955096.db2.gz	RHGUMFWCGIBAII-GIJQJNRQSA-N	-2	0	634.277	6.300	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(-c2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)c(Cl)c2)cc1Cl	ZINC000100045197	554193193	/nfs/dbraw/zinc/19/31/93/554193193.db2.gz	HKYYDLYCGBDWSB-YZXJKUQWSA-N	-2	0	623.504	8.410	50	10		KKCARL
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2Br)cc1	ZINC000100444569	554394006	/nfs/dbraw/zinc/39/40/06/554394006.db2.gz	GYONBVPOLLTWGB-YBFXNURJSA-N	-2	0	555.768	5.046	50	10		KKCARL
O=C([O-])CCCCCCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccc(Br)cc32)SC1=S	ZINC000100836799	554483712	/nfs/dbraw/zinc/48/37/12/554483712.db2.gz	BECVNNGBGVTSRA-MRCUWXFGSA-N	-2	0	583.526	5.047	50	10		KKCARL
Nc1c(/N=N\c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/C=C\c3ccccc3)c(O)c12	ZINC000101125988	554645181	/nfs/dbraw/zinc/64/51/81/554645181.db2.gz	PGUASTUWJJYYRX-NNARCDPGSA-N	-2	0	570.561	5.115	50	10		KKCARL
Cc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3Nc3nc(Cl)nc(N(C)c4ccccc4)n3)C=C2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000095607817	562783139	/nfs/dbraw/zinc/78/31/39/562783139.db2.gz	RUYHWXYGLUTLJB-JEIPZWNWSA-N	-3	0	736.166	5.359	50	10		KKCARL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)[O-])cc5C=C4S(=O)(=O)[O-])cc3)cc1)C(S(=O)(=O)[O-])=C2	ZINC000169712279	562871226	/nfs/dbraw/zinc/87/12/26/562871226.db2.gz	IZPWYVQTUVBMCO-ATXIYDNESA-N	-4	0	844.840	6.053	50	10		KKCARL
COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccccc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108448720	571424401	/nfs/dbraw/zinc/42/44/01/571424401.db2.gz	HAHCOVJCZSVKSS-HSZRJFAPSA-N	-2	0	582.605	5.902	50	10	biogenic	KKCARL
O=C([O-])c1ccc(COc2c(Br)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2Br)cc1	ZINC000150343366	571458919	/nfs/dbraw/zinc/45/89/19/571458919.db2.gz	RMOVEUWZLYXJNN-GIJQJNRQSA-N	-2	0	618.209	5.294	50	10		KKCARL
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000150343432	571459005	/nfs/dbraw/zinc/45/90/05/571459005.db2.gz	PBORYLQEQCIVON-VXLYETTFSA-N	-2	0	646.313	5.329	50	10		KKCARL
COc1cc(-c2ccc(NN=C3C(=O)c4c(O)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])cc2)ccc1NN=C1C(=O)c2c(O)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000169716132	571559224	/nfs/dbraw/zinc/55/92/24/571559224.db2.gz	UOZNTABONQLAPW-VHJMTFITSA-N	-4	0	876.834	6.309	50	10		KKCARL
O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C(N=NC2=CC(=O)C=CC2=NNc2ccc(S(=O)(=O)[O-])cc2)=C1	ZINC000245240844	572214705	/nfs/dbraw/zinc/21/47/05/572214705.db2.gz	UFDBSDOISIRFAX-DIZWXRNYSA-N	-2	0	582.576	6.837	50	10		KKCARL
O=S(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2N=Nc2ccccc2/C=C\c2nc3ccccc3[nH]2)c(S(=O)(=O)[O-])c1	ZINC000245240922	572214709	/nfs/dbraw/zinc/21/47/09/572214709.db2.gz	VDRQIBOYTROSEX-PAONGWSOSA-N	-3	0	614.639	5.042	50	10		KKCARL
Cc1ccccc1N=Nc1ccc(NN=C2C(=O)C=Cc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)c(C)c1	ZINC000257347599	572320910	/nfs/dbraw/zinc/32/09/10/572320910.db2.gz	MGOSORQIYUOFSQ-UHFFFAOYSA-N	-2	0	540.579	6.486	50	10		KKCARL
Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(N=Nc5ccccc5)c5cc(S(=O)(=O)[O-])ccc45)c4cc(S(=O)(=O)[O-])ccc34)c(S(=O)(=O)[O-])cc2c1	ZINC000257347562	572320966	/nfs/dbraw/zinc/32/09/66/572320966.db2.gz	LBAISCBMCNRAKF-UHFFFAOYSA-N	-3	0	811.836	9.420	50	10		KKCARL
COc1cc(-c2ccc(NN=C3c4ccccc4C=CC3=O)c(OC)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O	ZINC000257347640	572320995	/nfs/dbraw/zinc/32/09/95/572320995.db2.gz	NPKFSFQEYLFRPM-UHFFFAOYSA-N	-2	0	729.749	7.995	50	10		KKCARL
CC1=CC(=NNc2ccc(-c3ccc(NN=C4C=C(C)C(=O)C(C(=O)[O-])=C4)cc3)cc2)C=C(C(=O)[O-])C1=O	ZINC000254877054	1071222480	/nfs/dbraw/zinc/22/24/80/1071222480.db2.gz	VKWTWQFXBPNXLB-UHFFFAOYSA-N	-2	0	510.506	7.609	50	10		KKCARL
Cc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(S(=O)(=O)[O-])c1	ZINC000004261884	552454149	/nfs/dbraw/zinc/45/41/49/552454149.db2.gz	YFOWXMVHAZEPQT-UHFFFAOYSA-N	-2	0	578.624	5.059	50	10		KKCARL
CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1	ZINC000004517707	552462354	/nfs/dbraw/zinc/46/23/54/552462354.db2.gz	RJKKOTYXWNWZTJ-UHFFFAOYSA-N	-2	0	546.711	5.053	50	10		KKCARL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1cc(I)c([O-])c(I)c1	ZINC000008441001	553039257	/nfs/dbraw/zinc/03/92/57/553039257.db2.gz	CCQAHFPZPIUJAL-NYYWCZLTSA-N	-2	0	655.049	5.036	50	10		KKCARL
Cc1c(Cl)cccc1N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)[N-]C1=S	ZINC000009908156	553316708	/nfs/dbraw/zinc/31/67/08/553316708.db2.gz	ZLWDVMXFYSHIMN-GDNBJRDFSA-N	-2	0	501.347	5.091	50	10		KKCARL
Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(N)c5c(cc4S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3)cc2)c(N)c1	ZINC000095101017	553699855	/nfs/dbraw/zinc/69/98/55/553699855.db2.gz	ATFARZXNCCWOKJ-MGDYUOCISA-N	-2	0	737.780	8.699	50	10		KKCARL
O=C([O-])c1ccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000097960556	553872276	/nfs/dbraw/zinc/87/22/76/553872276.db2.gz	YDQXZZJIMLLJHP-BUVRLJJBSA-N	-2	0	526.932	6.277	50	10		KKCARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000097960539	553872299	/nfs/dbraw/zinc/87/22/99/553872299.db2.gz	SYLNKNQZUGHCMH-NDENLUEZSA-N	-2	0	565.376	5.550	50	10		KKCARL
CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000097960584	553872691	/nfs/dbraw/zinc/87/26/91/553872691.db2.gz	KOPWLCNXSGUHTO-MTJSOVHGSA-N	-2	0	656.327	7.293	50	10		KKCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000097961740	553880559	/nfs/dbraw/zinc/88/05/59/553880559.db2.gz	ZBFMTCJAUBTUTJ-VCHYOVAHSA-N	-2	0	555.337	5.225	50	10		KKCARL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=S)c1	ZINC000097965330	553904137	/nfs/dbraw/zinc/90/41/37/553904137.db2.gz	VNRXXYDRKDSVEO-NVMNQCDNSA-N	-2	0	520.371	6.056	50	10		KKCARL
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000033335211	553921624	/nfs/dbraw/zinc/92/16/24/553921624.db2.gz	JAKCVDMHCQRPOK-JAIQZWGSSA-N	-2	0	507.999	5.734	50	10		KKCARL
O=C([O-])c1ccc(COc2c(Cl)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)cc2Cl)cc1	ZINC000033358382	553955125	/nfs/dbraw/zinc/95/51/25/553955125.db2.gz	JGQFVHSJSXSYIB-GIJQJNRQSA-N	-2	0	545.375	6.081	50	10		KKCARL
CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100074105	554203078	/nfs/dbraw/zinc/20/30/78/554203078.db2.gz	XEZFHDPGOOGFLU-CIAFOILYSA-N	-2	0	567.425	6.235	50	10		KKCARL
CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(O)c(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)c1	ZINC000100148784	554230908	/nfs/dbraw/zinc/23/09/08/554230908.db2.gz	UTZQTXAHXSALFA-PMICNGQHSA-N	-2	0	528.519	5.107	50	10		KKCARL
CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1ccc(O)c(NC=C2C(=O)N(c3ccc(F)cc3)N=C2C)c1	ZINC000100148780	554230919	/nfs/dbraw/zinc/23/09/19/554230919.db2.gz	UTZQTXAHXSALFA-KZSQTELISA-N	-2	0	528.519	5.107	50	10		KKCARL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1)c1cc(Cl)ccc1Cl	ZINC000042878085	554297132	/nfs/dbraw/zinc/29/71/32/554297132.db2.gz	JQNTWQGDPIZACY-UHFFFAOYSA-N	-2	0	526.250	5.902	50	10		KKCARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1-c1nnc(SCc2ccc(C)cc2)[n-]c1=O	ZINC000103713273	555464776	/nfs/dbraw/zinc/46/47/76/555464776.db2.gz	PDEURXIGWKVYAW-XQNSMLJCSA-N	-2	0	508.607	5.563	50	10		KKCARL
COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108450663	571425253	/nfs/dbraw/zinc/42/52/53/571425253.db2.gz	KGMZHSSDEBMPHL-XMMPIXPASA-N	-2	0	624.642	5.837	50	10	biogenic	KKCARL
CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000150391875	571474172	/nfs/dbraw/zinc/47/41/72/571474172.db2.gz	JNHHKDJTPOGEBQ-RGVLZGJSSA-N	-2	0	644.341	5.883	50	10		KKCARL
Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(N=Nc3ccc(-c4ccc(NN=C5C=CC(=O)C(C(=O)[O-])=C5)cc4)cc3)c3ccccc13)C([S@@](=O)([O-])=S)=C2	ZINC000150662463	571527860	/nfs/dbraw/zinc/52/78/60/571527860.db2.gz	OFCOHANNCAYNDC-BEKOEGANSA-N	-3	0	833.886	10.423	50	10		KKCARL
Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1NN=C1C(=O)c2c(C)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000257347305	572320746	/nfs/dbraw/zinc/32/07/46/572320746.db2.gz	DNQAMZCAUKVKRX-UHFFFAOYSA-N	-4	0	871.906	7.396	50	10		KKCARL
Nc1ccc2c(c1)C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)[O-])cc5C=C4S(=O)(=O)[O-])cc3)cc1)C(S(=O)(=O)[O-])=C2	ZINC000257348827	572321346	/nfs/dbraw/zinc/32/13/46/572321346.db2.gz	JDKKCKKFTIMFFD-UHFFFAOYSA-N	-3	0	764.776	6.807	50	10		KKCARL
Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000257355233	572321892	/nfs/dbraw/zinc/32/18/92/572321892.db2.gz	ZBNARPCCDMHDDV-UHFFFAOYSA-N	-4	0	872.894	6.670	50	10		KKCARL