smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc1ccc(C(N)=[NH2+])cc1)C(=O)[O-]	ZINC000003918297	562939287	/nfs/dbraw/zinc/93/92/87/562939287.db2.gz	JFCXCBBSUORTNS-YOEHRIQHSA-N	-1	0	436.465	0.315	10	0		ICAERM
COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)C(=O)[O-])c(=O)n2C3)cc1	ZINC000004236520	291314250	/nfs/dbraw/zinc/31/42/50/291314250.db2.gz	ZCFCYFQMHMSVQK-QWHCGFSZSA-N	-1	0	447.469	0.688	10	0		ICAERM
CCCCCC(=O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000004654955	560199399	/nfs/dbraw/zinc/19/93/99/560199399.db2.gz	CTEJAJOBMJUFFB-RVXWVPLUSA-N	-1	0	445.369	0.268	10	0	in-vitro	ICAERM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCCCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000004962417	562943751	/nfs/dbraw/zinc/94/37/51/562943751.db2.gz	XXFHHLLTANPROX-GJZGRUSLSA-N	-1	0	425.507	0.230	10	0		ICAERM
O=C([O-])[C@@H]1O[C@H](Oc2ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000014806751	557457219	/nfs/dbraw/zinc/45/72/19/557457219.db2.gz	DFIUUCDSSKATFP-AIRNPFOWSA-N	-1	0	448.380	0.075	10	0	in-vitro	ICAERM
CN(OC(C)(C)C)C(=O)[C@@H](CO[P@@](=O)([O-])OC[C@H](O)CO)NC(=O)OC(C)(C)C	ZINC000026522611	557243189	/nfs/dbraw/zinc/24/31/89/557243189.db2.gz	BJHQYBPTSWJVHV-VXGBXAGGSA-N	-1	0	444.418	0.555	10	0		ICAERM
CN(OC(C)(C)C)C(=O)[C@H](CO[P@@](=O)([O-])OC[C@H](O)CO)NC(=O)OC(C)(C)C	ZINC000026522614	557243207	/nfs/dbraw/zinc/24/32/07/557243207.db2.gz	BJHQYBPTSWJVHV-NEPJUHHUSA-N	-1	0	444.418	0.555	10	0		ICAERM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccc(O)cc1)C(=O)[O-]	ZINC000028631229	568838816	/nfs/dbraw/zinc/83/88/16/568838816.db2.gz	IHVRJTCVMKJNRP-IAGOWNOFSA-N	-1	0	445.476	0.188	10	0		ICAERM
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccc(O)cc1)C(=O)[O-]	ZINC000028631232	568838806	/nfs/dbraw/zinc/83/88/06/568838806.db2.gz	IHVRJTCVMKJNRP-SJORKVTESA-N	-1	0	445.476	0.188	10	0		ICAERM
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccc(O)cc1)C(=O)[O-]	ZINC000028631233	568838811	/nfs/dbraw/zinc/83/88/11/568838811.db2.gz	IHVRJTCVMKJNRP-DLBZAZTESA-N	-1	0	445.476	0.188	10	0		ICAERM
CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)NCCOC)CC2)cc1C(=O)[O-]	ZINC000033259910	556899086	/nfs/dbraw/zinc/89/90/86/556899086.db2.gz	KJKMSIBAJOSXQR-UHFFFAOYSA-N	-1	0	428.511	0.031	10	0		ICAERM
COc1ccc(-c2cc(O)c3c(=O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc1	ZINC000033834009	556638670	/nfs/dbraw/zinc/63/86/70/556638670.db2.gz	NLZCOTZRUWYPTP-MIUGBVLSSA-N	-1	0	446.408	0.353	10	0	biogenic	ICAERM
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(=O)[n-]c3Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000034207248	556571444	/nfs/dbraw/zinc/57/14/44/556571444.db2.gz	UDPLUTIBYLKPII-SDBHATRESA-N	-1	0	428.785	0.509	10	0	in-vitro	ICAERM
COc1ccc(-c2coc3c(ccc([O-])c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)cc1	ZINC000038657576	291313807	/nfs/dbraw/zinc/31/38/07/291313807.db2.gz	MERHVPYVJWORNT-LNBCOLIQSA-N	-1	0	446.408	0.353	10	0	biogenic,in-vitro	ICAERM
NC(=O)N1c2ccccc2C[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	ZINC000044020010	557183882	/nfs/dbraw/zinc/18/38/82/557183882.db2.gz	CMBFCYCIYDPVRG-YKPCMBIXSA-N	-1	0	430.413	0.409	10	0	in-vitro	ICAERM
CC1(C)O[C@H]2[C@H](n3cnc4c3nc(I)nc4N)O[C@H](C(=O)[O-])[C@H]2O1	ZINC000044167976	556666176	/nfs/dbraw/zinc/66/61/76/556666176.db2.gz	BPWZMRNNBQGXEV-HEZDBXPZSA-N	-1	0	447.189	0.515	10	0	in-vitro	ICAERM
C[C@H](C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@H](O)c2ccccc2)c1	ZINC000044963191	556684552	/nfs/dbraw/zinc/68/45/52/556684552.db2.gz	MBJCDFJNDKPDMW-LACJPELVSA-N	-1	0	432.425	0.307	10	0	in-vitro	ICAERM
C[C@@H](C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@H](O)c2ccccc2)c1	ZINC000044963193	556684559	/nfs/dbraw/zinc/68/45/59/556684559.db2.gz	MBJCDFJNDKPDMW-HUNNANCWSA-N	-1	0	432.425	0.307	10	0	in-vitro	ICAERM
C[C@H](C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@@H](O)c2ccccc2)c1	ZINC000044963195	556684563	/nfs/dbraw/zinc/68/45/63/556684563.db2.gz	MBJCDFJNDKPDMW-VUIJXRDUSA-N	-1	0	432.425	0.307	10	0	in-vitro	ICAERM
C[C@@H](C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc([C@@H](O)c2ccccc2)c1	ZINC000044963197	556684592	/nfs/dbraw/zinc/68/45/92/556684592.db2.gz	MBJCDFJNDKPDMW-LLOKKSFNSA-N	-1	0	432.425	0.307	10	0	in-vitro	ICAERM
O=C([O-])[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)O[C@H](c2ccccc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059777982	290726158	/nfs/dbraw/zinc/72/61/58/290726158.db2.gz	WBBLPINSGDOGIE-JHOSQQSMSA-N	-1	0	448.380	0.075	10	0	biogenic	ICAERM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000062236103	556803461	/nfs/dbraw/zinc/80/34/61/556803461.db2.gz	LLXMBNSNAAVMLO-ZFWWWQNUSA-N	-1	0	436.490	0.279	10	0	in-vitro	ICAERM
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1	ZINC000070455473	291313782	/nfs/dbraw/zinc/31/37/82/291313782.db2.gz	UMBVLOHYPOQARY-SXFAUFNYSA-N	-1	0	444.392	0.740	10	0	endogenous,in-man	ICAERM
O=C([O-])[C@@H]1O[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)[C@H](O)[C@H]1O	ZINC000071788171	556888355	/nfs/dbraw/zinc/88/83/55/556888355.db2.gz	USLKEBRNVKYNDJ-WKWVNEEDSA-N	-1	0	429.425	0.460	10	0		ICAERM
O=C([O-])[C@@H]1O[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)[C@H](O)[C@H]1O	ZINC000071788172	556888337	/nfs/dbraw/zinc/88/83/37/556888337.db2.gz	USLKEBRNVKYNDJ-PXTPFGJHSA-N	-1	0	429.425	0.460	10	0		ICAERM
O=C([O-])[C@@H]1O[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)[C@@H](O)[C@H]1O	ZINC000071788173	556888365	/nfs/dbraw/zinc/88/83/65/556888365.db2.gz	USLKEBRNVKYNDJ-CENDIDJXSA-N	-1	0	429.425	0.460	10	0		ICAERM
O=C([O-])[C@@H]1O[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000071788174	556888362	/nfs/dbraw/zinc/88/83/62/556888362.db2.gz	USLKEBRNVKYNDJ-OMQSBVIBSA-N	-1	0	429.425	0.460	10	0		ICAERM
Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(OCC(=O)[O-])c1CCO	ZINC000073709402	526969288	/nfs/dbraw/zinc/96/92/88/526969288.db2.gz	UOZLWBUCNZUINY-UHFFFAOYSA-N	-1	0	430.461	0.834	10	0		ICAERM
CC[N@H+](CCCC(=O)[O-])[C@@H](C)Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000077287201	556998728	/nfs/dbraw/zinc/99/87/28/556998728.db2.gz	HMJRMNFIOHPIHI-QMOXGOJMSA-N	-1	0	441.477	0.075	10	0	in-vitro	ICAERM
CC[N@H+](CCCC(=O)[O-])[C@H](C)Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000077287203	569293133	/nfs/dbraw/zinc/29/31/33/569293133.db2.gz	HMJRMNFIOHPIHI-LVEHSUOCSA-N	-1	0	441.477	0.075	10	0	in-vitro	ICAERM
NC(=O)N1c2ccccc2C=Cc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc21	ZINC000077293548	569293279	/nfs/dbraw/zinc/29/32/79/569293279.db2.gz	RCHUZFNSBQUWSY-HBWRTXEVSA-N	-1	0	428.397	0.658	10	0	in-vitro	ICAERM
NC(=O)N1c2ccccc2C=Cc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc21	ZINC000077293550	569293286	/nfs/dbraw/zinc/29/32/86/569293286.db2.gz	NAXZOCXVDWEFKO-HBWRTXEVSA-N	-1	0	428.397	0.658	10	0	in-vitro	ICAERM
O=C([O-])[C@@H]1O[C@H](Oc2ccc([C@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000077311549	569293507	/nfs/dbraw/zinc/29/35/07/569293507.db2.gz	DFIUUCDSSKATFP-YBTGAFFXSA-N	-1	0	448.380	0.075	10	0	in-vitro	ICAERM
NC(=O)N1c2ccccc2C=C(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	ZINC000077312151	569293513	/nfs/dbraw/zinc/29/35/13/569293513.db2.gz	YPDZOCJZGXGBAP-NUABRCLCSA-N	-1	0	428.397	0.624	10	0	in-vitro	ICAERM
NC(=O)N1c2ccccc2C=C(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c2ccccc21	ZINC000077312154	569293584	/nfs/dbraw/zinc/29/35/84/569293584.db2.gz	YPDZOCJZGXGBAP-BFMVXSJESA-N	-1	0	428.397	0.624	10	0	in-vitro	ICAERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095620855	557159575	/nfs/dbraw/zinc/15/95/75/557159575.db2.gz	DFIUUCDSSKATFP-ZJIWIORTSA-N	-1	0	448.380	0.075	10	0	endogenous,in-man	ICAERM
C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccc(O)cc1)O[C@@H]1C[C@@H](C(=O)[O-])C[C@H](O)[C@]1(O)C2=O	ZINC000096023681	557162995	/nfs/dbraw/zinc/16/29/95/557162995.db2.gz	ABMLTSFSLUQUFY-XUAJAPSHSA-N	-1	0	436.413	0.225	10	0	biogenic	ICAERM
O=C([O-])CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000096034824	557163367	/nfs/dbraw/zinc/16/33/67/557163367.db2.gz	HRGPPBXEZFBGDJ-VKJFTORMSA-N	-1	0	447.554	0.353	10	0		ICAERM
O=C([O-])CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000096034825	557163584	/nfs/dbraw/zinc/16/35/84/557163584.db2.gz	HRGPPBXEZFBGDJ-RVKKMQEKSA-N	-1	0	447.554	0.353	10	0		ICAERM
O=C([O-])CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000096034826	557163474	/nfs/dbraw/zinc/16/34/74/557163474.db2.gz	HRGPPBXEZFBGDJ-RLFYNMQTSA-N	-1	0	447.554	0.353	10	0		ICAERM
O=C([O-])CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000216510627	557148130	/nfs/dbraw/zinc/14/81/30/557148130.db2.gz	HRGPPBXEZFBGDJ-HDMKZQKVSA-N	-1	0	447.554	0.353	10	0		ICAERM
O=C([O-])CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12	ZINC000216510681	557148155	/nfs/dbraw/zinc/14/81/55/557148155.db2.gz	HRGPPBXEZFBGDJ-IIDMSEBBSA-N	-1	0	447.554	0.353	10	0		ICAERM
O=C([O-])[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247344987	291317411	/nfs/dbraw/zinc/31/74/11/291317411.db2.gz	BDCRTIDKZGEVEN-AIRNPFOWSA-N	-1	0	448.380	0.075	10	0	in-man	ICAERM
O=C([O-])[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247345008	291317418	/nfs/dbraw/zinc/31/74/18/291317418.db2.gz	BDCRTIDKZGEVEN-CCKWCTAISA-N	-1	0	448.380	0.075	10	0	in-man	ICAERM
O=C([O-])[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247345016	291317533	/nfs/dbraw/zinc/31/75/33/291317533.db2.gz	BDCRTIDKZGEVEN-JKELCNRMSA-N	-1	0	448.380	0.075	10	0	in-man	ICAERM
O=C([O-])[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247345090	291317541	/nfs/dbraw/zinc/31/75/41/291317541.db2.gz	BDCRTIDKZGEVEN-YBTGAFFXSA-N	-1	0	448.380	0.075	10	0	in-man	ICAERM