smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nonc1CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031817413	556407801	/nfs/dbraw/zinc/40/78/01/556407801.db2.gz	SXTJCLKZKCAWEC-NRFANRHFSA-N	-1	2	470.486	1.606	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000036357221	569771949	/nfs/dbraw/zinc/77/19/49/569771949.db2.gz	LUEXQILLUDSFOP-LSOMNZGLSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000036357221	569771951	/nfs/dbraw/zinc/77/19/51/569771951.db2.gz	LUEXQILLUDSFOP-LSOMNZGLSA-N	-1	2	454.483	1.849	50	0		JDAALM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN([C@@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-]	ZINC000036359847	569772579	/nfs/dbraw/zinc/77/25/79/569772579.db2.gz	ZMIIHOQGDXFGFR-VFNWGFHPSA-N	-1	2	479.555	1.055	50	0		JDAALM
O=C([O-])CCn1cc([C@H](C(=O)[O-])[NH+]2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21	ZINC000036365459	569772885	/nfs/dbraw/zinc/77/28/85/569772885.db2.gz	CGIDWRLEKBXLTF-MGPUTAFESA-N	-1	2	467.519	1.186	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000036357222	569771999	/nfs/dbraw/zinc/77/19/99/569771999.db2.gz	LUEXQILLUDSFOP-QZCPTFHJSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000036357222	569772000	/nfs/dbraw/zinc/77/20/00/569772000.db2.gz	LUEXQILLUDSFOP-QZCPTFHJSA-N	-1	2	454.483	1.849	50	0		JDAALM
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO[P@@](=O)([O-])O)OC4=O)cc3F)cn2)n1	ZINC000043100953	527639880	/nfs/dbraw/zinc/63/98/80/527639880.db2.gz	QCGUSIANLFXSGE-GFCCVEGCSA-N	-1	2	450.323	1.513	50	0	fda	JDAALM
Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO[P@](=O)([O-])O)OC4=O)cc3F)cn2)n1	ZINC000043100953	527639885	/nfs/dbraw/zinc/63/98/85/527639885.db2.gz	QCGUSIANLFXSGE-GFCCVEGCSA-N	-1	2	450.323	1.513	50	0	fda	JDAALM
COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000063600946	569615680	/nfs/dbraw/zinc/61/56/80/569615680.db2.gz	RZIYHYHIFHOGHM-UHFFFAOYSA-N	-1	2	482.584	1.132	50	0		JDAALM
O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CC[NH+](CC(=O)N2CCCC2)CC1	ZINC000063600939	569615770	/nfs/dbraw/zinc/61/57/70/569615770.db2.gz	GJPZNOSGICOXTE-UHFFFAOYSA-N	-1	2	478.596	1.992	50	0		JDAALM
O=C([O-])CCn1cc([C@@H](C(=O)[O-])[NH+]2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21	ZINC000036365457	569772795	/nfs/dbraw/zinc/77/27/95/569772795.db2.gz	CGIDWRLEKBXLTF-YWZLYKJASA-N	-1	2	467.519	1.186	50	0		JDAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCC(C(=O)NCCC(=O)[O-])CC1	ZINC000012885861	195170392	/nfs/dbraw/zinc/17/03/92/195170392.db2.gz	IONXIXRVJSSVCH-UHFFFAOYSA-N	-1	2	450.875	1.832	50	0	biogenic	JDAALM
O=C([O-])CCn1cc([C@H](C(=O)[O-])[NH+]2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21	ZINC000036365455	527603764	/nfs/dbraw/zinc/60/37/64/527603764.db2.gz	CGIDWRLEKBXLTF-FOIQADDNSA-N	-1	2	467.519	1.186	50	0		JDAALM
COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC2CCC(O)CC2)cc1	ZINC000024747732	556148418	/nfs/dbraw/zinc/14/84/18/556148418.db2.gz	QOIOUYGVAWNBNV-UHFFFAOYSA-N	-1	2	484.552	1.776	50	0		JDAALM
O=C([O-])c1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c([N-]S(=O)(=O)c2cccs2)c1	ZINC000063600979	569615714	/nfs/dbraw/zinc/61/57/14/569615714.db2.gz	CXUMJKRFOVDAQM-UHFFFAOYSA-N	-1	2	478.596	1.992	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000036353958	569771638	/nfs/dbraw/zinc/77/16/38/569771638.db2.gz	BWAZIXXSFLWCIY-QXGSTGNESA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000036353958	569771639	/nfs/dbraw/zinc/77/16/39/569771639.db2.gz	BWAZIXXSFLWCIY-QXGSTGNESA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000036353955	569771694	/nfs/dbraw/zinc/77/16/94/569771694.db2.gz	BWAZIXXSFLWCIY-LNMJFAINSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000036353955	569771696	/nfs/dbraw/zinc/77/16/96/569771696.db2.gz	BWAZIXXSFLWCIY-LNMJFAINSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000036357220	569771979	/nfs/dbraw/zinc/77/19/79/569771979.db2.gz	LUEXQILLUDSFOP-WXRFYESLSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000036357220	569771980	/nfs/dbraw/zinc/77/19/80/569771980.db2.gz	LUEXQILLUDSFOP-WXRFYESLSA-N	-1	2	454.483	1.849	50	0		JDAALM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN([C@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-]	ZINC000036359849	569772596	/nfs/dbraw/zinc/77/25/96/569772596.db2.gz	ZMIIHOQGDXFGFR-BTYIYWSLSA-N	-1	2	479.555	1.055	50	0		JDAALM
O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2cccnc2)C3=O)cc1	ZINC000002195779	194158064	/nfs/dbraw/zinc/15/80/64/194158064.db2.gz	WWKXRQJZVNKZDW-UHFFFAOYSA-N	-1	2	451.416	1.554	50	0		JDAALM
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC	ZINC000009955264	195036118	/nfs/dbraw/zinc/03/61/18/195036118.db2.gz	VXAXVJMREQVWFB-UHFFFAOYSA-N	-1	2	486.524	1.224	50	0		JDAALM
Cn1c([O-])c(C(c2ccc(F)cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000013748112	555607367	/nfs/dbraw/zinc/60/73/67/555607367.db2.gz	CMBGAXOZYJJIHK-UHFFFAOYSA-N	-1	2	450.517	1.950	50	0		JDAALM
CN(C)C(=O)C[NH+]1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1	ZINC000036353547	569771491	/nfs/dbraw/zinc/77/14/91/569771491.db2.gz	AJEHZDYKCNOQDM-IBGZPJMESA-N	-1	2	481.347	1.320	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000036353957	569771672	/nfs/dbraw/zinc/77/16/72/569771672.db2.gz	BWAZIXXSFLWCIY-LTDCPUDJSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000036353957	569771673	/nfs/dbraw/zinc/77/16/73/569771673.db2.gz	BWAZIXXSFLWCIY-LTDCPUDJSA-N	-1	2	454.483	1.849	50	0		JDAALM
COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN([C@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-]	ZINC000036359850	569772530	/nfs/dbraw/zinc/77/25/30/569772530.db2.gz	ZMIIHOQGDXFGFR-YCRPNKLZSA-N	-1	2	479.555	1.055	50	0		JDAALM
Cc1nonc1CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036365915	569773009	/nfs/dbraw/zinc/77/30/09/569773009.db2.gz	XXAGYDGIFWMGBY-OAQYLSRUSA-N	-1	2	470.486	1.606	50	0		JDAALM
CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1	ZINC000058009486	195362034	/nfs/dbraw/zinc/36/20/34/195362034.db2.gz	TVLSWADAMMYNOT-UHFFFAOYSA-N	-1	2	466.585	1.894	50	0		JDAALM
Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)NCCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013576433	555515542	/nfs/dbraw/zinc/51/55/42/555515542.db2.gz	FYXAUSHECDRYOH-HNNXBMFYSA-N	-1	2	450.875	1.975	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000036353953	569771690	/nfs/dbraw/zinc/77/16/90/569771690.db2.gz	BWAZIXXSFLWCIY-PDWMJMLSSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000036353953	569771691	/nfs/dbraw/zinc/77/16/91/569771691.db2.gz	BWAZIXXSFLWCIY-PDWMJMLSSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000036357223	569771988	/nfs/dbraw/zinc/77/19/88/569771988.db2.gz	LUEXQILLUDSFOP-FTUNRGFVSA-N	-1	2	454.483	1.849	50	0		JDAALM
NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000036357223	569771989	/nfs/dbraw/zinc/77/19/89/569771989.db2.gz	LUEXQILLUDSFOP-FTUNRGFVSA-N	-1	2	454.483	1.849	50	0		JDAALM
Cc1nonc1CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036365913	569772853	/nfs/dbraw/zinc/77/28/53/569772853.db2.gz	XXAGYDGIFWMGBY-NRFANRHFSA-N	-1	2	470.486	1.606	50	0		JDAALM
O=C([O-])CCn1cc([C@@H](C(=O)[O-])[NH+]2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21	ZINC000036365454	569772881	/nfs/dbraw/zinc/77/28/81/569772881.db2.gz	CGIDWRLEKBXLTF-QRWLVFNGSA-N	-1	2	467.519	1.186	50	0		JDAALM
COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000229898446	570041972	/nfs/dbraw/zinc/04/19/72/570041972.db2.gz	MHGSDVVQBUQNGG-BKMJKUGQSA-N	-1	2	492.532	1.373	50	0		JDAALM
COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000229898439	570042039	/nfs/dbraw/zinc/04/20/39/570042039.db2.gz	MHGSDVVQBUQNGG-NVQXNPDNSA-N	-1	2	492.532	1.373	50	0		JDAALM
COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN([C@@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-]	ZINC000036359848	569772527	/nfs/dbraw/zinc/77/25/27/569772527.db2.gz	ZMIIHOQGDXFGFR-QVKFZJNVSA-N	-1	2	479.555	1.055	50	0		JDAALM
Cc1nonc1CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031817408	556407380	/nfs/dbraw/zinc/40/73/80/556407380.db2.gz	SXTJCLKZKCAWEC-OAQYLSRUSA-N	-1	2	470.486	1.606	50	0		JDAALM
CN(C)C(=O)C[NH+]1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1	ZINC000036353549	569771524	/nfs/dbraw/zinc/77/15/24/569771524.db2.gz	AJEHZDYKCNOQDM-LJQANCHMSA-N	-1	2	481.347	1.320	50	0		JDAALM