smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CCN(CCO)CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCO)CCO)cc1C2=O	ZINC000004393898	561694925	/nfs/dbraw/zinc/69/49/25/561694925.db2.gz	MPSGDMIVOLXXBP-UHFFFAOYSA-N	0	0	556.616	-0.308	1	10		KBCFRN
[NH3+]CCC[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O)C(=O)[O-]	ZINC000026181752	561771801	/nfs/dbraw/zinc/77/18/01/561771801.db2.gz	PVNJVVDCFDNJLR-HUUCEWRRSA-N	0	0	580.554	-0.250	1	10		KBCFRN
[NH3+]CCC[C@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNc1ccc(O)c2c1C(=O)c1c(O)ccc(O)c1C2=O)C(=O)[O-]	ZINC000026181757	561771858	/nfs/dbraw/zinc/77/18/58/561771858.db2.gz	PVNJVVDCFDNJLR-LSDHHAIUSA-N	0	0	580.554	-0.250	1	10		KBCFRN
COc1c(O)cc2c(c1O)CN(C(=O)[C@@H]([NH3+])Cc1c[nH]c3ccccc13)[C@H](C(=O)N[C@@H](CC(CO)CO)C(=O)[O-])C2	ZINC000029322131	562013164	/nfs/dbraw/zinc/01/31/64/562013164.db2.gz	ODKDMMTXTVCCLJ-BVSLBCMMSA-N	0	0	570.599	-0.029	1	10		KBCFRN
O=C1c2ccccc2C(=O)c2c(NCCN(CCO)CCO)ccc(NCCN(CCO)CCO)c21	ZINC000029552991	562031470	/nfs/dbraw/zinc/03/14/70/562031470.db2.gz	RPGFFEBEEADOLP-UHFFFAOYSA-N	0	0	500.596	-0.141	1	10		KBCFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCn2c(=O)c(C)cn([C@@H]3C[C@H](N=[N+]=[N-])[C@H](CO)O3)c2=O)c1=O	ZINC000038154477	562067786	/nfs/dbraw/zinc/06/77/86/562067786.db2.gz	SAHKALZVWZCOIY-QQCJEOGWSA-N	0	0	560.528	-0.432	1	10		KBCFRN
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCn2c(=O)c(C)cn([C@@H]3C[C@H](N=[N+]=[N-])[C@H](CO)O3)c2=O)c1=O	ZINC000038154479	562067788	/nfs/dbraw/zinc/06/77/88/562067788.db2.gz	SAHKALZVWZCOIY-COZGXFGHSA-N	0	0	560.528	-0.432	1	10		KBCFRN
Cc1cc(O)c2c(c1)C(=O)c1c3cc[nH]c(=O)c3c3c(c1C2=O)O[C@]1(CC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085568750	291639447	/nfs/dbraw/zinc/63/94/47/291639447.db2.gz	UFDQXPZPPVYEAO-WBMKZDILSA-N	0	0	509.467	-0.187	1	10	biogenic,in-vitro	KBCFRN
CCc1c(OC)cc(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)c2c1C(=O)c1cc(C)c(CNC(=[NH2+])NC)c([O-])c1C2=O	ZINC000085568801	291626172	/nfs/dbraw/zinc/62/61/72/291626172.db2.gz	KKJTVKIFQGUFNF-PPQHEVHHSA-N	0	0	788.811	-0.084	1	10	biogenic,in-vitro	KBCFRN
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)c(CNC(=[NH2+])NC)c([O-])c1C2=O	ZINC000085568885	291626168	/nfs/dbraw/zinc/62/61/68/291626168.db2.gz	YYPDOIMPFVJGIW-BZZIXAJMSA-N	0	0	665.700	-0.077	1	10	biogenic,in-vitro	KBCFRN
CNC(=[NH2+])NCc1c(CCc2ccc(N)nc2)cc2c(c1[O-])C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O	ZINC000085568917	565144500	/nfs/dbraw/zinc/14/45/00/565144500.db2.gz	RQNJXZSXFNUFEK-KIVYANFHSA-N	0	0	637.646	-0.639	1	10	biogenic,in-vitro	KBCFRN
CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)c(CNC(=[NH2+])NC)c([O-])c1C2=O	ZINC000085568928	291626179	/nfs/dbraw/zinc/62/61/79/291626179.db2.gz	KSGLOVIKJXYSRP-CVBYFTNPSA-N	0	0	559.572	-0.531	1	10	biogenic,in-vitro	KBCFRN
CNC(=[NH2+])N[C@@H]1CCCc2cc3c(c([O-])c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1C3=O	ZINC000085568938	291627463	/nfs/dbraw/zinc/62/74/63/291627463.db2.gz	QWRMUWKBGXSKAV-FRFSTDQISA-N	0	0	557.556	-0.524	1	10	biogenic,in-vitro	KBCFRN
C[NH2+]Cc1c(CCc2ccc(N)nc2)cc2c(c1[O-])C(=O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc1C2=O	ZINC000085568991	291627917	/nfs/dbraw/zinc/62/79/17/291627917.db2.gz	MVGGDXPJIPAHAS-KIVYANFHSA-N	0	0	595.605	-0.163	1	10	biogenic,in-vitro	KBCFRN
COc1cc2c3c(n(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000103240012	562819378	/nfs/dbraw/zinc/81/93/78/562819378.db2.gz	VGKRXHYNCAKGTQ-LAVBLKDHSA-N	0	0	515.471	-0.605	1	10		KBCFRN
COc1cc2c3c(n(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000103240016	562819381	/nfs/dbraw/zinc/81/93/81/562819381.db2.gz	VGKRXHYNCAKGTQ-ZSXZNSMSSA-N	0	0	515.471	-0.605	1	10		KBCFRN
COc1cc2c3c(n(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000103240019	562819373	/nfs/dbraw/zinc/81/93/73/562819373.db2.gz	VGKRXHYNCAKGTQ-UPMOLNEASA-N	0	0	515.471	-0.605	1	10		KBCFRN
COc1cc2c3c(n(C[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000103240022	562819372	/nfs/dbraw/zinc/81/93/72/562819372.db2.gz	KXXXHBGKEUKCIX-MWUZNUMZSA-N	0	0	527.482	-0.199	1	10		KBCFRN
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)CNC(=O)CN(C)C)[C@H](O)[C@H](C)O1	ZINC000160806430	562849077	/nfs/dbraw/zinc/84/90/77/562849077.db2.gz	YETCVLRZRHJPFM-VTJVMDQPSA-N	0	0	669.684	-0.136	1	10		KBCFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(N2CCN(c4ccc(OCCOC)cc4)CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000299856948	562892051	/nfs/dbraw/zinc/89/20/51/562892051.db2.gz	DHSVSNGIGFVEQT-CMCWBKRRSA-N	0	0	542.597	-0.484	1	10		KBCFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(N2CCN(c4ccc(OCC(=O)OCC)cc4)CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000299858027	562892363	/nfs/dbraw/zinc/89/23/63/562892363.db2.gz	GATMPFQLRGDCAR-UGCAPWQASA-N	0	0	570.607	-0.568	1	10		KBCFRN