smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000005373617	560201503	/nfs/dbraw/zinc/20/15/03/560201503.db2.gz	IFWQBDPCFWWVSC-KKONFWKMSA-N	-1	3	571.579	0.998	1	10	in-vitro	KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC(C)=O)[C@@H](O)[C@H](C)O1	ZINC000005373620	560201527	/nfs/dbraw/zinc/20/15/27/560201527.db2.gz	IFWQBDPCFWWVSC-KMJKFBPNSA-N	-1	3	571.579	0.998	1	10	in-vitro	KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O1	ZINC000005373621	560201558	/nfs/dbraw/zinc/20/15/58/560201558.db2.gz	IFWQBDPCFWWVSC-WIAUZUGBSA-N	-1	3	571.579	0.998	1	10	in-vitro	KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@@H](NC(C)=O)[C@H](O)[C@H](C)O1	ZINC000005373622	560201580	/nfs/dbraw/zinc/20/15/80/560201580.db2.gz	IFWQBDPCFWWVSC-HNKFAFRISA-N	-1	3	571.579	0.998	1	10	in-vitro	KCCFHM
COc1cccc2c1C(=N)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000005518136	561696046	/nfs/dbraw/zinc/69/60/46/561696046.db2.gz	HPZCCJXRTVUZHT-PQUXCGPYSA-N	-1	3	612.632	0.560	1	10		KCCFHM
CO[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000005553800	560202360	/nfs/dbraw/zinc/20/23/60/560202360.db2.gz	PGCZNTNNZCKKFG-AKGBAJOYSA-N	-1	3	544.509	0.375	1	10	in-vitro	KCCFHM
CO[C@@H]1[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000005553804	560202376	/nfs/dbraw/zinc/20/23/76/560202376.db2.gz	PGCZNTNNZCKKFG-JIGNVKNBSA-N	-1	3	544.509	0.375	1	10	in-vitro	KCCFHM
CO[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000005553807	560202369	/nfs/dbraw/zinc/20/23/69/560202369.db2.gz	PGCZNTNNZCKKFG-SHVPLXCVSA-N	-1	3	544.509	0.375	1	10	in-vitro	KCCFHM
CO[C@@H]1[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000005553809	560202333	/nfs/dbraw/zinc/20/23/33/560202333.db2.gz	PGCZNTNNZCKKFG-PJURQJKPSA-N	-1	3	544.509	0.375	1	10	in-vitro	KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH2+]CC(=O)[O-])[C@@H](O)[C@@H](C)O1	ZINC000026169938	561769804	/nfs/dbraw/zinc/76/98/04/561769804.db2.gz	NAZFOYZZEWXVQS-VRORLZBKSA-N	-1	3	585.562	0.744	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000026257685	561775076	/nfs/dbraw/zinc/77/50/76/561775076.db2.gz	SXCIMUIAZXOVIR-YZSPGJHNSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000026257685	561775074	/nfs/dbraw/zinc/77/50/74/561775074.db2.gz	SXCIMUIAZXOVIR-YZSPGJHNSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000026257692	561775171	/nfs/dbraw/zinc/77/51/71/561775171.db2.gz	SXCIMUIAZXOVIR-MIJDUPFBSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000026257692	561775169	/nfs/dbraw/zinc/77/51/69/561775169.db2.gz	SXCIMUIAZXOVIR-MIJDUPFBSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000026257699	561775184	/nfs/dbraw/zinc/77/51/84/561775184.db2.gz	SXCIMUIAZXOVIR-YZSOQGNMSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000026257699	561775183	/nfs/dbraw/zinc/77/51/83/561775183.db2.gz	SXCIMUIAZXOVIR-YZSOQGNMSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000026257706	561775152	/nfs/dbraw/zinc/77/51/52/561775152.db2.gz	SXCIMUIAZXOVIR-PUCKCBAPSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000026257706	561775149	/nfs/dbraw/zinc/77/51/49/561775149.db2.gz	SXCIMUIAZXOVIR-PUCKCBAPSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccc(N)cc2)[C@@H](O)[C@@H](C)O1	ZINC000028019597	561898138	/nfs/dbraw/zinc/89/81/38/561898138.db2.gz	LDMXDOZAFHRBEB-YTTTZTICSA-N	-1	3	676.675	0.984	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccc(N)cc2)[C@@H](O)[C@@H](C)O1	ZINC000028019597	561898137	/nfs/dbraw/zinc/89/81/37/561898137.db2.gz	LDMXDOZAFHRBEB-YTTTZTICSA-N	-1	3	676.675	0.984	1	10		KCCFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4NC(N)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028095619	561900777	/nfs/dbraw/zinc/90/07/77/561900777.db2.gz	ZESZFZAGJRRLFK-AFHVAHMMSA-N	-1	3	514.608	0.841	1	10		KCCFHM
CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+]C2CCN(c3ccc(C=C4NC(N)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028095623	561900820	/nfs/dbraw/zinc/90/08/20/561900820.db2.gz	ZESZFZAGJRRLFK-ZRELAVNMSA-N	-1	3	514.608	0.841	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1	ZINC000028240117	561910350	/nfs/dbraw/zinc/91/03/50/561910350.db2.gz	SXCIMUIAZXOVIR-YFQNEKAMSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1	ZINC000028240117	561910348	/nfs/dbraw/zinc/91/03/48/561910348.db2.gz	SXCIMUIAZXOVIR-YFQNEKAMSA-N	-1	3	613.616	0.375	1	10		KCCFHM
COc1c(=O)c(=O)c1N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000028388604	561921807	/nfs/dbraw/zinc/92/18/07/561921807.db2.gz	OMDUNQSZHAYGJM-XOAYTGEQSA-N	-1	3	637.594	0.787	1	10		KCCFHM
COc1c(=O)c(=O)c1N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000028388604	561921806	/nfs/dbraw/zinc/92/18/06/561921806.db2.gz	OMDUNQSZHAYGJM-XOAYTGEQSA-N	-1	3	637.594	0.787	1	10		KCCFHM
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1N1CCOCC1	ZINC000028769215	561960745	/nfs/dbraw/zinc/96/07/45/561960745.db2.gz	FTQWUCZUYZLJOS-IFFJLOCWSA-N	-1	3	555.580	0.797	1	10		KCCFHM
C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1N1CCOCC1	ZINC000028769217	561960736	/nfs/dbraw/zinc/96/07/36/561960736.db2.gz	FTQWUCZUYZLJOS-MFDZUQHNSA-N	-1	3	555.580	0.797	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000029417261	562023147	/nfs/dbraw/zinc/02/31/47/562023147.db2.gz	WMMDWCWHMHGCSH-VRORLZBKSA-N	-1	3	585.562	0.179	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000029417261	562023145	/nfs/dbraw/zinc/02/31/45/562023145.db2.gz	WMMDWCWHMHGCSH-VRORLZBKSA-N	-1	3	585.562	0.179	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@H](O)CO1	ZINC000040640456	562078739	/nfs/dbraw/zinc/07/87/39/562078739.db2.gz	VSKLNBMTCNVBDG-AJHZBIATSA-N	-1	3	514.483	0.674	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@H](O)CO1	ZINC000040640456	562078737	/nfs/dbraw/zinc/07/87/37/562078737.db2.gz	VSKLNBMTCNVBDG-AJHZBIATSA-N	-1	3	514.483	0.674	1	10		KCCFHM
CC[NH2+][C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000042804449	562088694	/nfs/dbraw/zinc/08/86/94/562088694.db2.gz	DFAZNFSPNVGWMA-FYFSENNYSA-N	-1	3	612.632	0.551	1	10		KCCFHM
C[NH2+][C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000042806961	562089978	/nfs/dbraw/zinc/08/99/78/562089978.db2.gz	RTQMNYVTZWBNEN-YUXIMADCSA-N	-1	3	598.605	0.161	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](OS(=O)(=O)[O-])[C@H](C)O1	ZINC000043834323	562650944	/nfs/dbraw/zinc/65/09/44/562650944.db2.gz	DLCSTDOMSIBIQJ-JBBADZSPSA-N	-1	3	607.590	0.856	1	10		KCCFHM
COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](N(C)C)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044281699	562653213	/nfs/dbraw/zinc/65/32/13/562653213.db2.gz	FRYQSQWPTSLYAN-FYFSENNYSA-N	-1	3	612.632	0.503	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(C)=O)[C@H](O)[C@H](C)O1	ZINC000073296845	562737730	/nfs/dbraw/zinc/73/77/30/562737730.db2.gz	WMMDWCWHMHGCSH-OMLYRYIZSA-N	-1	3	585.562	0.179	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(C)=O)[C@H](O)[C@H](C)O1	ZINC000073296845	562737729	/nfs/dbraw/zinc/73/77/29/562737729.db2.gz	WMMDWCWHMHGCSH-OMLYRYIZSA-N	-1	3	585.562	0.179	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)[O-])C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000084616738	562744669	/nfs/dbraw/zinc/74/46/69/562744669.db2.gz	JPXVYJIZQVOUMV-COAHAIOVSA-N	-1	3	643.598	0.417	1	10		KCCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O	ZINC000085568942	291667008	/nfs/dbraw/zinc/66/70/08/291667008.db2.gz	BHKSITGNWRZFIX-CVRFDGKRSA-N	-1	3	675.647	0.110	1	10	biogenic,in-vitro	KCCFHM
CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(CCc3ccc(N)nc3)cc([O-])c1C2=O	ZINC000085568977	560070107	/nfs/dbraw/zinc/07/01/07/560070107.db2.gz	HKVVCKDVKHJCGP-KIVYANFHSA-N	-1	3	580.590	0.680	1	10	biogenic,in-vitro	KCCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O	ZINC000085568980	291666592	/nfs/dbraw/zinc/66/65/92/291666592.db2.gz	QRIKSQHANUGHAA-ZIWKWMIOSA-N	-1	3	566.563	0.644	1	10	biogenic,in-vitro	KCCFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc([O-])c1C2=O	ZINC000085568997	560070096	/nfs/dbraw/zinc/07/00/96/560070096.db2.gz	ZRJJYCYQCXHWTJ-YOAJFNSWSA-N	-1	3	552.536	0.117	1	10	biogenic,in-vitro	KCCFHM
Nc1cc(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2Oc2ccc3c(c2[O-])C(=O)c2ccccc2C3=O)ccn1	ZINC000085593189	291679532	/nfs/dbraw/zinc/67/95/32/291679532.db2.gz	YZEZFUVBWHIXGT-KSEXKNSKSA-N	-1	3	522.510	0.591	1	10	biogenic,in-vitro	KCCFHM
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593443	291650207	/nfs/dbraw/zinc/65/02/07/291650207.db2.gz	HPHNJZFSNVFJRV-YGDFYQDUSA-N	-1	3	608.600	0.298	1	10	biogenic,in-vitro	KCCFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593487	560065408	/nfs/dbraw/zinc/06/54/08/560065408.db2.gz	VVPODVCQSZKNKL-RLOKSPFPSA-N	-1	3	578.574	0.806	1	10	biogenic,in-vitro	KCCFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCO)c([O-])c1C2=O	ZINC000085593513	291650224	/nfs/dbraw/zinc/65/02/24/291650224.db2.gz	ILOMXEIMGGVQPB-NSQHRDDRSA-N	-1	3	502.472	0.224	1	10	biogenic,in-vitro	KCCFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCCO)c([O-])c1C2=O	ZINC000085593515	291650215	/nfs/dbraw/zinc/65/02/15/291650215.db2.gz	DOBHMKJBIQWTSQ-OHFBRNAASA-N	-1	3	516.499	0.614	1	10	biogenic,in-vitro	KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1	ZINC000095749622	562788836	/nfs/dbraw/zinc/78/88/36/562788836.db2.gz	DJEFXYVVRUAFEB-KYZOVJJKSA-N	-1	3	571.579	0.604	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@@H](C)O1	ZINC000100373994	562806889	/nfs/dbraw/zinc/80/68/89/562806889.db2.gz	DJEFXYVVRUAFEB-BKDDMOKXSA-N	-1	3	571.579	0.604	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1	ZINC000161921133	562849252	/nfs/dbraw/zinc/84/92/52/562849252.db2.gz	YIMDLWDNDGKDTJ-LWDLWLPESA-N	-1	3	638.626	0.267	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1	ZINC000161921133	562849251	/nfs/dbraw/zinc/84/92/51/562849251.db2.gz	YIMDLWDNDGKDTJ-LWDLWLPESA-N	-1	3	638.626	0.267	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000169297184	562852500	/nfs/dbraw/zinc/85/25/00/562852500.db2.gz	FXRNASVBHWVWOC-WUOPXZCYSA-N	-1	3	745.731	0.443	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CN(C)C)[C@H](O)[C@H](C)O1	ZINC000169325860	562857683	/nfs/dbraw/zinc/85/76/83/562857683.db2.gz	NXPNLFUCAWOADE-WFIXBFCKSA-N	-1	3	612.632	0.748	1	10		KCCFHM
COc1c(=O)c(=O)c1N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000169359615	562864083	/nfs/dbraw/zinc/86/40/83/562864083.db2.gz	OMDUNQSZHAYGJM-JCGBQPGOSA-N	-1	3	637.594	0.787	1	10		KCCFHM
COc1c(=O)c(=O)c1N[C@H]1C[C@@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000169359615	562864082	/nfs/dbraw/zinc/86/40/82/562864082.db2.gz	OMDUNQSZHAYGJM-JCGBQPGOSA-N	-1	3	637.594	0.787	1	10		KCCFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(C)=O)[C@H](O)[C@H](C)O1	ZINC000199480993	562873004	/nfs/dbraw/zinc/87/30/04/562873004.db2.gz	WMMDWCWHMHGCSH-IUSYZMBSSA-N	-1	3	585.562	0.179	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(C)=O)[C@H](O)[C@H](C)O1	ZINC000199480993	562873003	/nfs/dbraw/zinc/87/30/03/562873003.db2.gz	WMMDWCWHMHGCSH-IUSYZMBSSA-N	-1	3	585.562	0.179	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1	ZINC000299845418	562889482	/nfs/dbraw/zinc/88/94/82/562889482.db2.gz	FXRNASVBHWVWOC-BGIHXNRJSA-N	-1	3	745.731	0.443	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1	ZINC000299845419	562889486	/nfs/dbraw/zinc/88/94/86/562889486.db2.gz	FXRNASVBHWVWOC-MXJJTCCRSA-N	-1	3	745.731	0.443	1	10		KCCFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N(C)CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1	ZINC000299845420	562889491	/nfs/dbraw/zinc/88/94/91/562889491.db2.gz	FXRNASVBHWVWOC-PUMIUGMRSA-N	-1	3	745.731	0.443	1	10		KCCFHM
COc1c(=O)n(C)c(Cc2ccccc2)nc1C(=O)N1CCN(CCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299856203	562891887	/nfs/dbraw/zinc/89/18/87/562891887.db2.gz	IQFDXJKHUNNEFZ-UHFFFAOYSA-N	-1	3	537.573	0.684	1	10		KCCFHM
COc1c(=O)n(C)c(Cc2ccc(O)cc2)nc1C(=O)N1CCN(CCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299856875	562892031	/nfs/dbraw/zinc/89/20/31/562892031.db2.gz	KNKAZUCJKHOKCA-UHFFFAOYSA-N	-1	3	553.572	0.390	1	10		KCCFHM
COc1c(=O)n(C)c(Cc2ccc(F)cc2)nc1C(=O)N1CCN(CCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299859639	562892796	/nfs/dbraw/zinc/89/27/96/562892796.db2.gz	YBVMCVHYPWDHEW-UHFFFAOYSA-N	-1	3	555.563	0.823	1	10		KCCFHM