smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)c(OC)c1	ZINC000000681904	551524680	/nfs/dbraw/zinc/52/46/80/551524680.db2.gz	CGMGFLADZMFIHC-GRSHGNNSSA-N	-2	0	539.997	4.294	50	10		KICARL
Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3)C(=O)[N-]C2=S)cc1C	ZINC000000714676	551534110	/nfs/dbraw/zinc/53/41/10/551534110.db2.gz	JJNHDTZGKXLFPN-AWNIVKPZSA-N	-2	0	510.207	4.365	50	10		KICARL
CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)[N-]C2=S)c1	ZINC000001179101	551620881	/nfs/dbraw/zinc/62/08/81/551620881.db2.gz	VOPHPYLWKDKRJJ-OEAKJJBVSA-N	-2	0	502.548	4.194	50	10		KICARL
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000001201230	551623382	/nfs/dbraw/zinc/62/33/82/551623382.db2.gz	AYWSOTDHBNFIEV-HYARGMPZSA-N	-2	0	532.574	4.202	50	10		KICARL
O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccccc1)c1ccccc1	ZINC000001610492	551685865	/nfs/dbraw/zinc/68/58/65/551685865.db2.gz	NBEVCZCMLOZMFY-UHFFFAOYSA-N	-2	0	528.633	4.121	50	10		KICARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O	ZINC000001620005	551686432	/nfs/dbraw/zinc/68/64/32/551686432.db2.gz	RNHPOMNXMXIYIN-UHFFFAOYSA-N	-2	0	548.463	4.477	50	10		KICARL
CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3[nH]c4ccccc4c3CCNC(=O)CCC(=O)[O-])C2=O)cc1	ZINC000001868994	551718765	/nfs/dbraw/zinc/71/87/65/551718765.db2.gz	MXFAQXCELRDYLB-RCCKNPSSSA-N	-2	0	516.554	4.322	50	10		KICARL
CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)[N-]c5nccs5)cc4)o3)C2=O)cc1	ZINC000002126864	551772017	/nfs/dbraw/zinc/77/20/17/551772017.db2.gz	PTVQPHPDSPDXHB-QNGOZBTKSA-N	-2	0	520.592	4.228	50	10		KICARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000002156191	551779726	/nfs/dbraw/zinc/77/97/26/551779726.db2.gz	XBNPFXFHUMYNNG-LPYMAVHISA-N	-2	0	500.507	4.256	50	10		KICARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000002228145	551797099	/nfs/dbraw/zinc/79/70/99/551797099.db2.gz	RLTVVSHFSXGQJJ-FYJGNVAPSA-N	-2	0	502.548	4.112	50	10		KICARL
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000002248773	551800853	/nfs/dbraw/zinc/80/08/53/551800853.db2.gz	DMHFQOCCRLUAKB-RGVLZGJSSA-N	-2	0	508.328	4.221	50	10		KICARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000002285194	551806823	/nfs/dbraw/zinc/80/68/23/551806823.db2.gz	UITOUUIWBNVTFF-UDWIEESQSA-N	-2	0	506.898	4.292	50	10		KICARL
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)[N-]C2=S)cc1	ZINC000002308579	552090671	/nfs/dbraw/zinc/09/06/71/552090671.db2.gz	VMFXAYLPGHHRPG-HZHRSRAPSA-N	-2	0	502.548	4.194	50	10		KICARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	ZINC000002425027	552116473	/nfs/dbraw/zinc/11/64/73/552116473.db2.gz	CJXFLYOLLOBLEA-PGLQMZEQSA-N	-2	0	513.984	4.322	50	10		KICARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S	ZINC000002425029	552116420	/nfs/dbraw/zinc/11/64/20/552116420.db2.gz	CJXFLYOLLOBLEA-RMFUMNGISA-N	-2	0	513.984	4.322	50	10		KICARL
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1	ZINC000002783351	552189153	/nfs/dbraw/zinc/18/91/53/552189153.db2.gz	HSWIHKBEJMJBEB-RGVLZGJSSA-N	-2	0	509.971	4.286	50	10		KICARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000002908281	552213177	/nfs/dbraw/zinc/21/31/77/552213177.db2.gz	VDLPJLHEBCLWGU-UDWIEESQSA-N	-2	0	522.966	4.457	50	10		KICARL
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000004083789	552434458	/nfs/dbraw/zinc/43/44/58/552434458.db2.gz	VEEXLHHVQZQLSS-RGVLZGJSSA-N	-2	0	508.328	4.221	50	10		KICARL
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(S(=O)(=O)[O-])c1	ZINC000004261868	552454125	/nfs/dbraw/zinc/45/41/25/552454125.db2.gz	RDSNLCVUSJLCGP-UHFFFAOYSA-N	-2	0	610.622	4.471	50	10		KICARL
Cc1c(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)OC(=O)c2ccccc21	ZINC000004261882	552454168	/nfs/dbraw/zinc/45/41/68/552454168.db2.gz	AGXCADFSYJNMEG-UHFFFAOYSA-N	-4	0	720.772	4.366	50	10		KICARL
CCOc1cccc(N2C(=O)/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)[N-]C2=S)c1	ZINC000004473901	552461535	/nfs/dbraw/zinc/46/15/35/552461535.db2.gz	VOPHPYLWKDKRJJ-UCQKPKSFSA-N	-2	0	502.548	4.194	50	10		KICARL
CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)[N-]C2=S)cc1	ZINC000004473941	552461674	/nfs/dbraw/zinc/46/16/74/552461674.db2.gz	VMFXAYLPGHHRPG-HAHDFKILSA-N	-2	0	502.548	4.194	50	10		KICARL
COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)[N-]c3ccccc3OC)cc1C2=O	ZINC000004517642	552462342	/nfs/dbraw/zinc/46/23/42/552462342.db2.gz	KHPBLJAUSIVMLR-UHFFFAOYSA-N	-2	0	578.624	4.081	50	10		KICARL
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)c(OC)c4)c3=O)cc2)s1	ZINC000005940865	552513772	/nfs/dbraw/zinc/51/37/72/552513772.db2.gz	SZDILFPMAGGGBT-ATVHPVEESA-N	-2	0	533.035	4.282	50	10		KICARL
Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(S(=O)(=O)[N-]c5nccs5)cc4)o3)C2=O)cc1C	ZINC000006038860	552520846	/nfs/dbraw/zinc/52/08/46/552520846.db2.gz	MILUXFDUQBIKFC-KGENOOAVSA-N	-2	0	520.592	4.282	50	10		KICARL
Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)[N-]c5nccs5)cc4)o3)C2=O)cc1C	ZINC000008442295	553043179	/nfs/dbraw/zinc/04/31/79/553043179.db2.gz	MILUXFDUQBIKFC-STZFKDTASA-N	-2	0	520.592	4.282	50	10		KICARL
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)[O-])o3)C2=O)cc1	ZINC000008443246	553045606	/nfs/dbraw/zinc/04/56/06/553045606.db2.gz	FQJOGTZGTMSFHO-UNOMPAQXSA-N	-2	0	525.311	4.045	50	10		KICARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1	ZINC000008769540	553140597	/nfs/dbraw/zinc/14/05/97/553140597.db2.gz	OTPNJEIYSANAED-FYJGNVAPSA-N	-2	0	502.479	4.488	50	10		KICARL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1	ZINC000009259611	553227997	/nfs/dbraw/zinc/22/79/97/553227997.db2.gz	QYXRMYQQCLHFAX-HYARGMPZSA-N	-2	0	500.507	4.201	50	10		KICARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1	ZINC000009310771	553239060	/nfs/dbraw/zinc/23/90/60/553239060.db2.gz	QCBHAWLEZVMIGI-HYARGMPZSA-N	-2	0	516.506	4.038	50	10		KICARL
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000009311375	553239476	/nfs/dbraw/zinc/23/94/76/553239476.db2.gz	NSXCZPBVUNHXKX-HYARGMPZSA-N	-2	0	516.575	4.366	50	10		KICARL
CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)C2=O)c1	ZINC000009311411	553239490	/nfs/dbraw/zinc/23/94/90/553239490.db2.gz	QCZLNUHMHQBOSB-XKZIYDEJSA-N	-2	0	516.506	4.038	50	10		KICARL
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)c(OC)c1	ZINC000009763121	553303207	/nfs/dbraw/zinc/30/32/07/553303207.db2.gz	GKZVYUJPEPDXTB-MHWRWJLKSA-N	-2	0	512.927	4.147	50	10		KICARL
COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000012363056	553359483	/nfs/dbraw/zinc/35/94/83/553359483.db2.gz	RLTVVSHFSXGQJJ-BKUYFWCQSA-N	-2	0	502.548	4.112	50	10		KICARL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000012363846	553359475	/nfs/dbraw/zinc/35/94/75/553359475.db2.gz	CLSIRBQMSXAGPB-FYJGNVAPSA-N	-2	0	502.548	4.112	50	10		KICARL
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc(Cl)c4)c3=O)cc2)s1	ZINC000013124280	553449532	/nfs/dbraw/zinc/44/95/32/553449532.db2.gz	SDVFVRHYJNADMV-LDADJPATSA-N	-2	0	503.009	4.273	50	10		KICARL
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)s1	ZINC000013130529	553451322	/nfs/dbraw/zinc/45/13/22/553451322.db2.gz	OVMLUVFNPOQLMZ-LDADJPATSA-N	-2	0	503.009	4.273	50	10		KICARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000014010678	553499254	/nfs/dbraw/zinc/49/92/54/553499254.db2.gz	IGTCGTTXDJJXSD-DHDCSXOGSA-N	-2	0	503.305	4.126	50	10		KICARL
Cc1ccc(C)c(NC(=S)NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1	ZINC000014356500	553512005	/nfs/dbraw/zinc/51/20/05/553512005.db2.gz	AEYOULMPUOLUJK-UHFFFAOYSA-N	-2	0	515.573	4.024	50	10		KICARL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000015223747	553529055	/nfs/dbraw/zinc/52/90/55/553529055.db2.gz	IOCYAEVHWDNPRA-BKUYFWCQSA-N	-2	0	500.507	4.256	50	10		KICARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000015768096	553536083	/nfs/dbraw/zinc/53/60/83/553536083.db2.gz	NBNXVBFDJZFSJI-GRSHGNNSSA-N	-2	0	516.462	4.208	50	10		KICARL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000016225951	553557031	/nfs/dbraw/zinc/55/70/31/553557031.db2.gz	OQSIVBNNWJHXAT-STZFKDTASA-N	-2	0	500.463	4.257	50	10		KICARL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1	ZINC000016265143	553557869	/nfs/dbraw/zinc/55/78/69/553557869.db2.gz	VQCUCNLOALISFU-HYARGMPZSA-N	-2	0	500.463	4.257	50	10		KICARL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)c1	ZINC000027520652	553827083	/nfs/dbraw/zinc/82/70/83/553827083.db2.gz	JSQHXANWOUYTHT-AWNIVKPZSA-N	-2	0	507.240	4.029	50	10		KICARL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000027532347	553832056	/nfs/dbraw/zinc/83/20/56/553832056.db2.gz	NBNXVBFDJZFSJI-VXLYETTFSA-N	-2	0	516.462	4.208	50	10		KICARL
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000033149412	553911345	/nfs/dbraw/zinc/91/13/45/553911345.db2.gz	ANNMFYDZXMVBCO-WOJGMQOQSA-N	-3	0	507.499	4.301	50	10		KICARL
O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(I)cc4)C3=O)o2)ccc1Cl	ZINC000033355423	553934765	/nfs/dbraw/zinc/93/47/65/553934765.db2.gz	RTMYWHSLMJGXTJ-YBEGLDIGSA-N	-2	0	534.693	4.364	50	10		KICARL
Cc1ccc(N2C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)[N-]C2=S)cc1	ZINC000033358388	553955177	/nfs/dbraw/zinc/95/51/77/553955177.db2.gz	VOVCWPUHEBPSAF-AWNIVKPZSA-N	-2	0	648.216	4.339	50	10		KICARL
O=C([O-])c1cccc(NC(=O)CCCN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)Nc4cccc(C(=O)[O-])c4)C3=O)SC2=S)c1	ZINC000056683789	554351059	/nfs/dbraw/zinc/35/10/59/554351059.db2.gz	PRZUGJAVEHTUSI-QURGRASLSA-N	-2	0	672.788	4.153	50	10		KICARL
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)[O-])c(Cl)c4)c3C)C(=O)[N-]C2=S)cc1	ZINC000059248180	554386955	/nfs/dbraw/zinc/38/69/55/554386955.db2.gz	XVEGVMKFFRWZMD-RGVLZGJSSA-N	-2	0	509.971	4.286	50	10		KICARL
O=c1c(=NNc2ccccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3ccccc3S(=O)(=O)[O-])c(=O)c1=2	ZINC000095736190	553711337	/nfs/dbraw/zinc/71/13/37/553711337.db2.gz	ILROUJLNAZOVJV-OGGGYYITSA-N	-4	0	688.652	4.069	50	10		KICARL
CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000097944569	553770092	/nfs/dbraw/zinc/77/00/92/553770092.db2.gz	FDJYZCPLHSDYFB-PFSWGADMSA-N	-2	0	519.373	4.371	50	10		KICARL
CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000097944570	553770404	/nfs/dbraw/zinc/77/04/04/553770404.db2.gz	FDJYZCPLHSDYFB-DZZSIBQASA-N	-2	0	519.373	4.371	50	10		KICARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(I)c3)C2=O)cc1	ZINC000097960522	553871973	/nfs/dbraw/zinc/87/19/73/553871973.db2.gz	LDNAMOWXNKVDLY-WUXMJOGZSA-N	-2	0	574.112	4.417	50	10		KICARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000097960533	553872338	/nfs/dbraw/zinc/87/23/38/553872338.db2.gz	ANPYYDASWLSBHG-PXNMLYILSA-N	-2	0	564.332	4.277	50	10		KICARL
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Br)c([O-])c(I)c1	ZINC000097960561	553872629	/nfs/dbraw/zinc/87/26/29/553872629.db2.gz	ARPAOZIXBFUZSM-VZUCSPMQSA-N	-2	0	531.075	4.405	50	10		KICARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC(=O)[O-]	ZINC000097960596	553873052	/nfs/dbraw/zinc/87/30/52/553873052.db2.gz	VLJQAPCQTLSBDM-SXGWCWSVSA-N	-2	0	564.332	4.222	50	10		KICARL
O=C([O-])c1cccc(N2C(=O)C(=Cc3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C(=O)[N-]C2=S)c1	ZINC000097960825	553873659	/nfs/dbraw/zinc/87/36/59/553873659.db2.gz	BJIPUJWKQKJTBI-CIAFOILYSA-N	-2	0	519.510	4.213	50	10		KICARL
CCOc1ccc(N2C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)[N-]C2=S)cc1	ZINC000097960945	553874350	/nfs/dbraw/zinc/87/43/50/553874350.db2.gz	KZLVDMCFAMJUPS-AUWJEWJLSA-N	-2	0	678.242	4.430	50	10		KICARL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000097961741	553880621	/nfs/dbraw/zinc/88/06/21/553880621.db2.gz	QGSGIIMCHPVVML-RQZCQDPDSA-N	-2	0	520.450	4.191	50	10		KICARL
O=C([O-])CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21	ZINC000097969464	553941108	/nfs/dbraw/zinc/94/11/08/553941108.db2.gz	YJFBYPHXXSUUJU-AQTBWJFISA-N	-2	0	524.986	4.016	50	10		KICARL
O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(OCCOCCOc3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)cc3)cc1)C2=O	ZINC000097994451	554031819	/nfs/dbraw/zinc/03/18/19/554031819.db2.gz	GKVDPOWFQKYXEB-UHFFFAOYSA-N	-2	0	636.569	4.159	50	10		KICARL
CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1	ZINC000100081620	554207092	/nfs/dbraw/zinc/20/70/92/554207092.db2.gz	AXLIMZMFWYFDGQ-VIZOYTHASA-N	-2	0	566.202	4.465	50	10		KICARL
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000100148922	554230997	/nfs/dbraw/zinc/23/09/97/554230997.db2.gz	CSSZXXCQHPKPNV-PDGQHHTCSA-N	-2	0	518.418	4.425	50	10		KICARL
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000100148926	554230929	/nfs/dbraw/zinc/23/09/29/554230929.db2.gz	CSSZXXCQHPKPNV-LDADJPATSA-N	-2	0	518.418	4.425	50	10		KICARL
CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000100215937	554250372	/nfs/dbraw/zinc/25/03/72/554250372.db2.gz	FQBFSJRMDLWGPX-VGOFMYFVSA-N	-2	0	568.243	4.069	50	10		KICARL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000100312570	554301484	/nfs/dbraw/zinc/30/14/84/554301484.db2.gz	RTPMMIUZEAXSAD-UDWIEESQSA-N	-2	0	551.349	4.401	50	10		KICARL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(Br)c3)C2=O)cc1	ZINC000100345056	554330000	/nfs/dbraw/zinc/33/00/00/554330000.db2.gz	APGGYDNYNGYXGY-UDWIEESQSA-N	-2	0	551.349	4.401	50	10		KICARL
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2Br)cc1	ZINC000100444577	554393980	/nfs/dbraw/zinc/39/39/80/554393980.db2.gz	BYWDLXQQOBKMBK-XDHOZWIPSA-N	-2	0	521.323	4.393	50	10		KICARL
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)s1	ZINC000100502664	554406363	/nfs/dbraw/zinc/40/63/63/554406363.db2.gz	OVMLUVFNPOQLMZ-PDGQHHTCSA-N	-2	0	503.009	4.273	50	10		KICARL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=C3SC(=O)N(CC(=O)c4ccc([N+](=O)[O-])cc4)C3=O)o2)c1	ZINC000101094509	554584049	/nfs/dbraw/zinc/58/40/49/554584049.db2.gz	FPEMJYBAMDKHOZ-KEBDBYFISA-N	-2	0	522.447	4.170	50	10		KICARL
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000101114460	554642598	/nfs/dbraw/zinc/64/25/98/554642598.db2.gz	VJKODICNHAENDR-FYJGNVAPSA-N	-2	0	541.431	4.375	50	10		KICARL
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(OC)c(Cl)c4)c3=O)cc2)s1	ZINC000101128390	554646666	/nfs/dbraw/zinc/64/66/66/554646666.db2.gz	VWHDODKSXKUAMK-SFQUDFHCSA-N	-2	0	533.035	4.282	50	10		KICARL
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cccs5)ccc4n3)CC2)cc1	ZINC000102314323	554910611	/nfs/dbraw/zinc/91/06/11/554910611.db2.gz	POFHEDUAIXOFCV-UHFFFAOYSA-N	-2	0	524.624	4.131	50	10		KICARL
Cc1c(NC(=O)c2c([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C	ZINC000102973536	555183345	/nfs/dbraw/zinc/18/33/45/555183345.db2.gz	LKYRFPRZNCNTAK-UHFFFAOYSA-N	-2	0	566.661	4.176	50	10		KICARL
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)c(OC)c4)c3=O)cc2)s1	ZINC000103646312	555460713	/nfs/dbraw/zinc/46/07/13/555460713.db2.gz	SZDILFPMAGGGBT-SFQUDFHCSA-N	-2	0	533.035	4.282	50	10		KICARL
CCc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(S(=O)(=O)[N-]c5nccs5)cc4)o3)C2=O)cc1	ZINC000103747886	555466899	/nfs/dbraw/zinc/46/68/99/555466899.db2.gz	PTVQPHPDSPDXHB-RCCKNPSSSA-N	-2	0	520.592	4.228	50	10		KICARL
CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2O)c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(O)c1	ZINC000105965358	571409579	/nfs/dbraw/zinc/40/95/79/571409579.db2.gz	QTURCYIFHGKXSB-UHFFFAOYSA-N	-2	0	578.709	4.464	50	10		KICARL
COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108448187	571424085	/nfs/dbraw/zinc/42/40/85/571424085.db2.gz	VCPOBOYQWFUXKM-QGZVFWFLSA-N	-2	0	529.501	4.122	50	10	biogenic	KICARL
COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108448189	571424111	/nfs/dbraw/zinc/42/41/11/571424111.db2.gz	VCPOBOYQWFUXKM-KRWDZBQOSA-N	-2	0	529.501	4.122	50	10	biogenic	KICARL
COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108450107	571425207	/nfs/dbraw/zinc/42/52/07/571425207.db2.gz	OSBPJMJOMFIWDL-INIZCTEOSA-N	-2	0	530.485	4.387	50	10	biogenic	KICARL
COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000108450109	571425127	/nfs/dbraw/zinc/42/51/27/571425127.db2.gz	OSBPJMJOMFIWDL-MRXNPFEDSA-N	-2	0	530.485	4.387	50	10	biogenic	KICARL
O=c1c(=NNc2ccc(Cl)cc2P(=O)([O-])[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3ccc(Cl)cc3P(=O)([O-])[O-])c(=O)c1=2	ZINC000150344055	571459200	/nfs/dbraw/zinc/45/92/00/571459200.db2.gz	LMBABJNSZGKTBA-NBHCHVEOSA-N	-6	0	757.372	4.488	50	10		KICARL
CN(c1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc3c(cccc3S(=O)(=O)[O-])c1S(=O)(=O)[O-])c2O)c1nc(N)nc(Cl)n1	ZINC000150345423	571459932	/nfs/dbraw/zinc/45/99/32/571459932.db2.gz	JTQUSZACCUVZLO-NVQSTNCTSA-N	-3	0	696.101	4.043	50	10		KICARL
O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1	ZINC000150346742	571460708	/nfs/dbraw/zinc/46/07/08/571460708.db2.gz	HEDYSQFXIPUIKB-NYYWCZLTSA-N	-2	0	638.981	4.030	50	10		KICARL
CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)cc1	ZINC000150380366	571466880	/nfs/dbraw/zinc/46/68/80/571466880.db2.gz	HLBRPXDMNPCAOJ-VIZOYTHASA-N	-2	0	660.202	4.149	50	10		KICARL
O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(I)c([O-])c(I)c1	ZINC000150383827	571468019	/nfs/dbraw/zinc/46/80/19/571468019.db2.gz	CCQAHFPZPIUJAL-WCIBSUBMSA-N	-2	0	655.049	4.195	50	10		KICARL
O=C([O-])c1ccccc1NC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)SC1=S	ZINC000150445916	571500955	/nfs/dbraw/zinc/50/09/55/571500955.db2.gz	BSKMIMJIBZAUHB-QURGRASLSA-N	-2	0	672.788	4.153	50	10		KICARL
O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)Nc4ccc(C(=O)[O-])cc4)C3=O)SC2=S)cc1	ZINC000150496920	571518046	/nfs/dbraw/zinc/51/80/46/571518046.db2.gz	ZGBBQZRXTIMBOT-QURGRASLSA-N	-2	0	672.788	4.153	50	10		KICARL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-]	ZINC000169289742	571553069	/nfs/dbraw/zinc/55/30/69/571553069.db2.gz	KMNTUASVUKNVJS-QSZPNPOGSA-N	-4	0	672.653	4.363	50	10	in-vitro	KICARL
CC(=O)Nc1cc(N=Nc2cc(N=Nc3cc(NC(C)=O)cc(S(=O)(=O)[O-])c3)c(N)cc2N)cc(S(=O)(=O)[O-])c1	ZINC000245241037	572214763	/nfs/dbraw/zinc/21/47/63/572214763.db2.gz	WNLRSKGBJFLFCB-UHFFFAOYSA-N	-2	0	590.600	4.092	50	10		KICARL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-]	ZINC000257198458	572305973	/nfs/dbraw/zinc/30/59/73/572305973.db2.gz	KMNTUASVUKNVJS-UHFFFAOYSA-N	-4	0	672.653	4.363	50	10	in-vitro	KICARL
O=c1c(=NNc2ccc(Cl)cc2P(=O)([O-])[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3ccc(Cl)cc3P(=O)([O-])[O-])c(=O)c1=2	ZINC000299888487	572141717	/nfs/dbraw/zinc/14/17/17/572141717.db2.gz	LMBABJNSZGKTBA-UHFFFAOYSA-N	-6	0	757.372	4.488	50	10		KICARL
COc1ccc(-c2oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c3c2CC(=O)[O-])cc1F	ZINC000524729384	1064278917	/nfs/dbraw/zinc/27/89/17/1064278917.db2.gz	QYJDXQBYOJNSAZ-UHFFFAOYSA-N	-3	0	508.410	4.470	50	10		KICARL
O=C([O-])Cc1c(-c2ccc3c(c2)OCCO3)oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000524729817	1064280719	/nfs/dbraw/zinc/28/07/19/1064280719.db2.gz	KJJVENNANYQRPB-UHFFFAOYSA-N	-2	0	518.430	4.094	50	10		KICARL