smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)CCC[NH2+][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	ZINC000026177670	561771111	/nfs/dbraw/zinc/77/11/11/561771111.db2.gz	FQEDBWOXQXTLMN-CZNBFUKTSA-N	0	3	641.670	2.003	1	10		KECFHN
C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)N(C)c3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000026404474	561789595	/nfs/dbraw/zinc/78/95/95/561789595.db2.gz	RDVOGTGTXZVDCS-XROVYANXSA-N	0	3	588.613	2.094	1	10		KECFHN
C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)Nc3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000026470128	561790297	/nfs/dbraw/zinc/79/02/97/561790297.db2.gz	BEXDSWUKQNBSHF-HVGHPRADSA-N	0	3	574.586	2.070	1	10		KECFHN
Oc1ccc(CCNc2nc(N3CCNCC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1O	ZINC000028011993	561896491	/nfs/dbraw/zinc/89/64/91/561896491.db2.gz	ASUBAUGMSFNRFP-UHFFFAOYSA-N	0	3	511.030	2.327	1	10		KECFHN
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000028256267	561911535	/nfs/dbraw/zinc/91/15/35/561911535.db2.gz	MILKFEGXZHGXCC-JDWVXMJSSA-N	0	3	643.711	2.459	1	10		KECFHN
CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000028263827	561912502	/nfs/dbraw/zinc/91/25/02/561912502.db2.gz	ZAJMGFPSIIBVJA-CJYZVZGHSA-N	0	3	629.684	2.069	1	10		KECFHN
N[C@@H](Cc1ccc(O)cc1)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000029131295	562002993	/nfs/dbraw/zinc/00/29/93/562002993.db2.gz	GFQUCTRRFSKMTR-NSOVKSMOSA-N	0	3	650.736	2.069	1	10		KECFHN
COc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(C)CC2)c(O)c(N2CCN(C)CC2)c1	ZINC000040564062	562077740	/nfs/dbraw/zinc/07/77/40/562077740.db2.gz	ZEWUDSSWZMROHJ-UHFFFAOYSA-N	0	3	505.623	2.096	1	10		KECFHN
CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CCN(C)CC2)c(O)c(N2CCN(C)CC2)c1	ZINC000040564264	562077745	/nfs/dbraw/zinc/07/77/45/562077745.db2.gz	DJGDNWAUKYDDPL-UHFFFAOYSA-N	0	3	519.650	2.486	1	10		KECFHN
CN(C)CCNc1c2cc(C(=O)NCCO)sc2c(NCCN(C)C)c2c1C(=O)c1ccccc1C2=O	ZINC000040865079	562081118	/nfs/dbraw/zinc/08/11/18/562081118.db2.gz	ILTKGUWJLGPBJS-UHFFFAOYSA-N	0	3	523.659	2.346	1	10		KECFHN
CCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000043649817	562650650	/nfs/dbraw/zinc/65/06/50/562650650.db2.gz	ZAJMGFPSIIBVJA-RNBYEUTDSA-N	0	3	629.684	2.069	1	10		KECFHN
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049615676	562666660	/nfs/dbraw/zinc/66/66/60/562666660.db2.gz	MILKFEGXZHGXCC-VFKBUDIKSA-N	0	3	643.711	2.459	1	10		KECFHN
CCOC(=O)CCC[NH2+][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	ZINC000049637750	562667569	/nfs/dbraw/zinc/66/75/69/562667569.db2.gz	FQEDBWOXQXTLMN-SIPOJWKHSA-N	0	3	641.670	2.003	1	10		KECFHN
N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)Cc3ccccc3)cc1C2=O	ZINC000049833370	562687733	/nfs/dbraw/zinc/68/77/33/562687733.db2.gz	VNFAEYOJEMFPBE-ACHIHNKUSA-N	0	3	674.758	2.492	1	10		KECFHN
N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H](N)Cc3ccccc3)ccc1C2=O	ZINC000049888740	562691418	/nfs/dbraw/zinc/69/14/18/562691418.db2.gz	PLOZSLKKRWCTBF-ACHIHNKUSA-N	0	3	674.758	2.492	1	10		KECFHN
COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)cc1	ZINC000053188748	562696433	/nfs/dbraw/zinc/69/64/33/562696433.db2.gz	XKKWPFKDCSUYBS-UHFFFAOYSA-N	0	3	503.567	2.164	1	10		KECFHN
CCOC(=O)CCC[NH2+][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	ZINC000058568863	562699554	/nfs/dbraw/zinc/69/95/54/562699554.db2.gz	FQEDBWOXQXTLMN-IGJIUYPRSA-N	0	3	641.670	2.003	1	10		KECFHN
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]([NH+]2CCCCC2)[C@H](O)[C@H](C)O1	ZINC000072138066	562728600	/nfs/dbraw/zinc/72/86/00/562728600.db2.gz	RQDGEGAUEFXSEO-QWKZQFPMSA-N	0	3	597.661	2.348	1	10		KECFHN
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]([NH+]2CCCCC2)[C@H](O)[C@H](C)O1	ZINC000072138067	562728624	/nfs/dbraw/zinc/72/86/24/562728624.db2.gz	RQDGEGAUEFXSEO-SUVGWFDVSA-N	0	3	597.661	2.348	1	10		KECFHN
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCCN(CCO)CCO)cccc32)cc1	ZINC000073294954	562737666	/nfs/dbraw/zinc/73/76/66/562737666.db2.gz	ZXXSWUJLRCEGRM-UHFFFAOYSA-N	0	3	537.642	2.186	1	10		KECFHN
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c([O-])c1C2=O	ZINC000085593344	565149545	/nfs/dbraw/zinc/14/95/45/565149545.db2.gz	FXAXSSLRHQWOSB-UBZBFMBUSA-N	0	3	659.688	2.429	1	10	biogenic,in-vitro	KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O	ZINC000095612482	562785503	/nfs/dbraw/zinc/78/55/03/562785503.db2.gz	WVEPZNVNJBHNLV-CUJMTLKFSA-N	0	3	771.813	2.078	1	10		KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O	ZINC000095612482	562785502	/nfs/dbraw/zinc/78/55/02/562785502.db2.gz	WVEPZNVNJBHNLV-CUJMTLKFSA-N	0	3	771.813	2.078	1	10		KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O	ZINC000095612483	562785526	/nfs/dbraw/zinc/78/55/26/562785526.db2.gz	WVEPZNVNJBHNLV-WTUIWFDKSA-N	0	3	771.813	2.078	1	10		KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O	ZINC000095612483	562785525	/nfs/dbraw/zinc/78/55/25/562785525.db2.gz	WVEPZNVNJBHNLV-WTUIWFDKSA-N	0	3	771.813	2.078	1	10		KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O	ZINC000095612484	562785538	/nfs/dbraw/zinc/78/55/38/562785538.db2.gz	WVEPZNVNJBHNLV-HKNVTRBISA-N	0	3	771.813	2.078	1	10		KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O	ZINC000095612484	562785537	/nfs/dbraw/zinc/78/55/37/562785537.db2.gz	WVEPZNVNJBHNLV-HKNVTRBISA-N	0	3	771.813	2.078	1	10		KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O	ZINC000095612485	562785580	/nfs/dbraw/zinc/78/55/80/562785580.db2.gz	WVEPZNVNJBHNLV-ZEFHTFHESA-N	0	3	771.813	2.078	1	10		KECFHN
COC(=O)[C@H](CCCCCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O	ZINC000095612485	562785579	/nfs/dbraw/zinc/78/55/79/562785579.db2.gz	WVEPZNVNJBHNLV-ZEFHTFHESA-N	0	3	771.813	2.078	1	10		KECFHN
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+]C(C)C)[C@H](O)[C@H](C)O1	ZINC000146373648	562838476	/nfs/dbraw/zinc/83/84/76/562838476.db2.gz	ZFMIVWNYVIADMA-IIVDXZBSSA-N	0	3	569.607	2.068	1	10		KECFHN
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+]C(C)C)[C@H](O)[C@H](C)O1	ZINC000146373648	562838475	/nfs/dbraw/zinc/83/84/75/562838475.db2.gz	ZFMIVWNYVIADMA-IIVDXZBSSA-N	0	3	569.607	2.068	1	10		KECFHN
CCC(=O)OCc1c([C@@](O)(CC)C(=O)NCCN(C)C)cc2n(c1=O)Cc1c-2nc2ccc(O)cc2c1[Si](C)(C)C	ZINC000195302239	562871634	/nfs/dbraw/zinc/87/16/34/562871634.db2.gz	FUBSVCHUPSFCAH-PMERELPUSA-N	0	3	580.758	2.405	1	10		KECFHN
C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)N(C)c3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000253634334	562882172	/nfs/dbraw/zinc/88/21/72/562882172.db2.gz	RDVOGTGTXZVDCS-NTVDLRMWSA-N	0	3	588.613	2.094	1	10		KECFHN
C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)N(C)c3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@H]([NH3+])[C@H]1O	ZINC000253634336	562882180	/nfs/dbraw/zinc/88/21/80/562882180.db2.gz	RDVOGTGTXZVDCS-VJUSQHOASA-N	0	3	588.613	2.094	1	10		KECFHN
C[C@@H]1O[C@H](O[C@H]2C[C@](O)(C(=O)N(C)c3ccccc3)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@H]([NH3+])[C@@H]1O	ZINC000253634339	562882191	/nfs/dbraw/zinc/88/21/91/562882191.db2.gz	RDVOGTGTXZVDCS-VWQSLOAESA-N	0	3	588.613	2.094	1	10		KECFHN