smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)s1	ZINC000003040336	552272760	/nfs/dbraw/zinc/27/27/60/552272760.db2.gz	GIGFSDDFJGEKOL-UHFFFAOYSA-N	-1	0	538.633	1.906	10	0		KDAERM
CC(C)C[C@@H]1NC(=O)[C@@H](c2cccs2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O	ZINC000004099169	561694025	/nfs/dbraw/zinc/69/40/25/561694025.db2.gz	KXUDUVUGZWJNHV-QEXRHJMMSA-N	-1	0	650.758	1.609	10	0	in-vitro	KDAERM
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)[O-])[C@H]3CC[C@H](C)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004102141	560196493	/nfs/dbraw/zinc/19/64/93/560196493.db2.gz	HFOBQUGXWUWGIR-PBVDINMUSA-N	-1	0	528.507	1.073	10	0	in-vitro	KDAERM
CNC(=O)CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I	ZINC000004216603	561694409	/nfs/dbraw/zinc/69/44/09/561694409.db2.gz	HHFIATHHSBFCBY-UHFFFAOYSA-N	-1	0	670.967	1.633	10	0	in-man	KDAERM
COC(=O)C(=O)[C@H](C(=O)C1=NS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc2[N-]1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O	ZINC000005316101	552497197	/nfs/dbraw/zinc/49/71/97/552497197.db2.gz	NETWKIUCFMAAAF-FQEVSTJZSA-N	-1	0	672.053	1.063	10	0		KDAERM
NC(=O)CC[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637232	553105970	/nfs/dbraw/zinc/10/59/70/553105970.db2.gz	FWESCGPXJNVWGW-UODIDJSMSA-N	-1	0	602.648	1.685	10	0		KDAERM
NC(=O)CC[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000008637233	553105992	/nfs/dbraw/zinc/10/59/92/553105992.db2.gz	FWESCGPXJNVWGW-TWJOJJKGSA-N	-1	0	602.648	1.685	10	0		KDAERM
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(O)c1)NC(C)=O	ZINC000013587215	561720630	/nfs/dbraw/zinc/72/06/30/561720630.db2.gz	QEANZBIJPCAREV-KRWDZBQOSA-N	-1	0	518.519	1.370	10	0	in-vitro	KDAERM
O=C([O-])[C@@H]1CC[C@@H](O)N1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000015721789	553534946	/nfs/dbraw/zinc/53/49/46/553534946.db2.gz	PWGVGGAHJIWHRV-RJGXRXQPSA-N	-1	0	507.543	1.910	10	0		KDAERM
CC(=O)O[C@@H]1[C@@H](O)[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@H]1OC(C)=O	ZINC000022066501	553725524	/nfs/dbraw/zinc/72/55/24/553725524.db2.gz	SXOZSDJHGMAEGZ-RSAVVKAZSA-N	-1	0	516.455	1.925	10	0	endogenous,in-man	KDAERM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(C)cccc1C)C(C)C	ZINC000027212546	553825253	/nfs/dbraw/zinc/82/52/53/553825253.db2.gz	LOACDHZQOPEFKK-NFJAKAEBSA-N	-1	0	654.717	1.087	10	0		KDAERM
CS(=O)(=O)c1ccccc1-c1ccc(CCNS(=O)(=O)c2cc(C(N)=[NH2+])ccc2[O-])c(OCC(=O)[O-])c1	ZINC000044359941	562655553	/nfs/dbraw/zinc/65/55/53/562655553.db2.gz	JFPVVWMDZGPJTA-UHFFFAOYSA-N	-1	0	547.611	1.731	10	0		KDAERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000071788110	553637682	/nfs/dbraw/zinc/63/76/82/553637682.db2.gz	LTCYYFUMHVKPFO-XARZLDAJSA-N	-1	0	507.543	1.563	10	0		KDAERM
O=C([O-])CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	ZINC000071788233	553638231	/nfs/dbraw/zinc/63/82/31/553638231.db2.gz	RRWHQMMZEXUSBZ-DQEYMECFSA-N	-1	0	560.607	1.569	10	0		KDAERM
Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CNC(=O)CCCC(=O)[O-])ccc12	ZINC000071788390	553638830	/nfs/dbraw/zinc/63/88/30/553638830.db2.gz	BJFCLFHIPMBWDB-NRFANRHFSA-N	-1	0	550.568	1.255	10	0		KDAERM
Cc1cc(=O)oc2cc(NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(C)C)ccc12	ZINC000071788399	553638810	/nfs/dbraw/zinc/63/88/10/553638810.db2.gz	NNGFVQWESFKLFH-BTGSAOCRSA-N	-1	0	613.668	1.046	10	0		KDAERM
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC(C)=C(C(=O)[O-])C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	ZINC000072320427	291712930	/nfs/dbraw/zinc/71/29/30/291712930.db2.gz	RNEQSBBQXWZUJN-ARWSTCANSA-N	-1	0	552.573	1.380	10	0		KDAERM
O=C([O-])[C@H]1O[C@@H](OC(=O)COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077269447	553655511	/nfs/dbraw/zinc/65/55/11/553655511.db2.gz	LYQOIFHTQWYSNJ-SXFAUFNYSA-N	-1	0	530.313	1.258	10	0	in-vitro	KDAERM
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)[O-]	ZINC000077273216	553657275	/nfs/dbraw/zinc/65/72/75/553657275.db2.gz	YIFYSEWVLQYMPH-JLCRNFDHSA-N	-1	0	569.725	1.968	10	0	in-vitro	KDAERM
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC2)n1	ZINC000077286411	553658503	/nfs/dbraw/zinc/65/85/03/553658503.db2.gz	VISODKZTPPZNOJ-RTCYWULBSA-N	-1	0	664.141	1.230	10	0	in-vitro	KDAERM
O=C([O-])[C@H]1O[C@@H](OC(=O)c2ccc(-n3nc(-c4ccccc4O)nc3-c3ccccc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077286521	553658482	/nfs/dbraw/zinc/65/84/82/553658482.db2.gz	YSCGZJLIVXVFPM-AWZWVWSRSA-N	-1	0	549.492	1.062	10	0	in-vitro	KDAERM
COc1ccc(Cc2nccc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc32)cc1OC	ZINC000077286738	553658451	/nfs/dbraw/zinc/65/84/51/553658451.db2.gz	UGQMKGSZOXHZOP-LYVDORBWSA-N	-1	0	501.488	1.122	10	0	in-vitro	KDAERM
COc1c(O)c(C)c(CCCCCCCCCCO)c(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1OC	ZINC000077300500	553660233	/nfs/dbraw/zinc/66/02/33/553660233.db2.gz	BIJMDRJUMJQGSB-ORSWSUBASA-N	-1	0	516.584	1.644	10	0	in-vitro	KDAERM
COc1c(O)c(CCCCCCCCCCO)c(C)c(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1OC	ZINC000077300503	553660581	/nfs/dbraw/zinc/66/05/81/553660581.db2.gz	ICKYAKXTKQCQQN-ORSWSUBASA-N	-1	0	516.584	1.644	10	0	in-vitro	KDAERM
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300732	553660599	/nfs/dbraw/zinc/66/05/99/553660599.db2.gz	MPHAZAPYEZYBRV-YPFPNKMGSA-N	-1	0	517.897	1.732	10	0	in-vitro	KDAERM
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=N[C@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300735	553660562	/nfs/dbraw/zinc/66/05/62/553660562.db2.gz	MPHAZAPYEZYBRV-XJFKMVOKSA-N	-1	0	517.897	1.732	10	0	in-vitro	KDAERM
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=N[C@@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077301072	553661053	/nfs/dbraw/zinc/66/10/53/553661053.db2.gz	MOOCXBVDYDHHAJ-IHEJXMMTSA-N	-1	0	535.340	1.641	10	0	in-vitro	KDAERM
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=N[C@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077301076	553661079	/nfs/dbraw/zinc/66/10/79/553661079.db2.gz	MOOCXBVDYDHHAJ-WRGZFPCYSA-N	-1	0	535.340	1.641	10	0	in-vitro	KDAERM
COc1ccc2c(c1)c(CC(=O)O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1	ZINC000077301231	553661013	/nfs/dbraw/zinc/66/10/13/553661013.db2.gz	QCBWEVBGELGABM-ILJOYBHNSA-N	-1	0	533.917	1.278	10	0	in-vitro	KDAERM
CCCCc1nc(Cl)c(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000077301907	553661367	/nfs/dbraw/zinc/66/13/67/553661367.db2.gz	CESPMOKWUZJHJJ-BMILHVPESA-N	-1	0	613.027	1.824	10	0	in-vitro	KDAERM
CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311381	553662310	/nfs/dbraw/zinc/66/23/10/553662310.db2.gz	MGLRSUPYLXVODY-FYKMYLNBSA-N	-1	0	559.446	1.679	10	0	in-vitro	KDAERM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311382	553662378	/nfs/dbraw/zinc/66/23/78/553662378.db2.gz	MGLRSUPYLXVODY-MSEOUXRUSA-N	-1	0	559.446	1.679	10	0	in-vitro	KDAERM
COc1ccnc(CSc2nc3cc(OC(F)F)ccc3n2[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1OC	ZINC000077312216	553663387	/nfs/dbraw/zinc/66/33/87/553663387.db2.gz	DEFATFFTNRHGJX-VYDRJQSISA-N	-1	0	543.501	1.407	10	0	in-vitro	KDAERM
CCc1c2c(nc3ccc(O[C@@H]4OC(C(=O)[O-])=C[C@H](O)[C@H]4O)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	ZINC000077313053	553664261	/nfs/dbraw/zinc/66/42/61/553664261.db2.gz	KMHNKMBQOGMTMU-NZIYMESCSA-N	-1	0	550.520	1.067	10	0	in-vitro	KDAERM
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077320134	553665496	/nfs/dbraw/zinc/66/54/96/553665496.db2.gz	QUARLWGKRRAIPG-RUGCSQBJSA-N	-1	0	605.687	1.393	10	0	in-vitro	KDAERM
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)[O-]	ZINC000095540268	562755615	/nfs/dbraw/zinc/75/56/15/562755615.db2.gz	QRBPBHIXDXCIEN-IYLLGVDMSA-N	-1	0	793.963	1.992	10	0		KDAERM
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1	ZINC000095785803	291714467	/nfs/dbraw/zinc/71/44/67/291714467.db2.gz	JBSTZXRMJYWRCO-UAFDTWFTSA-N	-1	0	771.725	1.725	10	0	biogenic	KDAERM
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1	ZINC000095785806	291714482	/nfs/dbraw/zinc/71/44/82/291714482.db2.gz	JBSTZXRMJYWRCO-GOVQCWKCSA-N	-1	0	771.725	1.725	10	0	biogenic	KDAERM
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	ZINC000097943366	553768551	/nfs/dbraw/zinc/76/85/51/553768551.db2.gz	HULKIXRFKRCRHD-LWSSLDFYSA-N	-1	0	765.699	1.061	10	0		KDAERM
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H]1OC(C)=O	ZINC000100471263	554398654	/nfs/dbraw/zinc/39/86/54/554398654.db2.gz	SXOZSDJHGMAEGZ-AVKDFZSYSA-N	-1	0	516.455	1.925	10	0	endogenous,in-man	KDAERM
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](O)[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)O[C@H]1C	ZINC000100828910	554482254	/nfs/dbraw/zinc/48/22/54/554482254.db2.gz	SXOZSDJHGMAEGZ-QZUCQNPNSA-N	-1	0	516.455	1.925	10	0	endogenous,in-man	KDAERM
C[C@@H](O)[C@@H](C(=O)[O-])[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(SC2CN(C3=NCCS3)C2)[C@@H]1C	ZINC000101697020	554831249	/nfs/dbraw/zinc/83/12/49/554831249.db2.gz	XRCZSPQKQSSDGX-QHSBEEBCSA-N	-1	0	515.654	1.498	10	0	in-vitro	KDAERM
CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)[O-])CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1	ZINC000115672389	562829044	/nfs/dbraw/zinc/82/90/44/562829044.db2.gz	QPYMJNYAASVNAP-CORIIIEPSA-N	-1	0	520.999	1.286	10	0		KDAERM
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000150351221	571462151	/nfs/dbraw/zinc/46/21/51/571462151.db2.gz	HMTFXPJOBPIOIN-DKBYMCRTSA-N	-1	0	952.996	1.908	10	0	in-vitro	KDAERM
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000150351358	571462122	/nfs/dbraw/zinc/46/21/22/571462122.db2.gz	LQMBVWCQWFEPFK-DKBYMCRTSA-N	-1	0	827.100	1.304	10	0	in-vitro	KDAERM
CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150670292	571528741	/nfs/dbraw/zinc/52/87/41/571528741.db2.gz	ORICVOOXZDVFIP-MPJPHXCBSA-N	-1	0	656.641	1.651	10	0		KDAERM
CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150670294	571528728	/nfs/dbraw/zinc/52/87/28/571528728.db2.gz	ORICVOOXZDVFIP-LUFMFZFKSA-N	-1	0	656.641	1.651	10	0		KDAERM
CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000159014396	571529948	/nfs/dbraw/zinc/52/99/48/571529948.db2.gz	ORICVOOXZDVFIP-UKFUGAQESA-N	-1	0	656.641	1.651	10	0		KDAERM
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@@H]1OC(C)=O	ZINC000254286813	572302271	/nfs/dbraw/zinc/30/22/71/572302271.db2.gz	SXOZSDJHGMAEGZ-IKQCZSPISA-N	-1	0	516.455	1.925	10	0	endogenous,in-man	KDAERM
C[C@H](CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C	ZINC000301055068	572143080	/nfs/dbraw/zinc/14/30/80/572143080.db2.gz	URJQSMIFSMHWSP-GWPXXLCQSA-N	-1	0	572.765	1.484	10	0		KDAERM
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