smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000004533758	557564273	/nfs/dbraw/zinc/56/42/73/557564273.db2.gz	VENMDXUVHSKEIN-GUBZILKMSA-N	1	1	417.471	-4.113	40	0		HAABMO
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)[N@@H+]2C1	ZINC000015708262	291156894	/nfs/dbraw/zinc/15/68/94/291156894.db2.gz	UDIOPFVNBSRBLW-ZNMIVQPWSA-N	1	1	413.544	-1.323	40	0	biogenic,in-vitro	HAABMO
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCOCC3)[N@H+]2C1	ZINC000015708262	291156893	/nfs/dbraw/zinc/15/68/93/291156893.db2.gz	UDIOPFVNBSRBLW-ZNMIVQPWSA-N	1	1	413.544	-1.323	40	0	biogenic,in-vitro	HAABMO
C[NH+]1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ncccn3)CC2)CC1	ZINC000020465087	575367368	/nfs/dbraw/zinc/36/73/68/575367368.db2.gz	NCUSSDQVFXIDOX-YDZRNGNQSA-N	1	1	406.531	-1.228	40	0	biogenic,in-vitro	HAABMO
COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CC[NH+](C)CC2)cc1	ZINC000020465143	575367398	/nfs/dbraw/zinc/36/73/98/575367398.db2.gz	MDYNNYIFPGLUQL-VSZNYVQBSA-N	1	1	415.512	-1.290	40	0	biogenic,in-vitro	HAABMO
COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCN(C(C)=O)CC3)C2)C1=O	ZINC000225387068	291156246	/nfs/dbraw/zinc/15/62/46/291156246.db2.gz	UFAOOAHXWWTKFG-CABCVRRESA-N	1	1	408.455	-1.971	40	0	biogenic,in-vitro	HAABMO
CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@H]1C[C@@H](O)C[N@@H+]12	ZINC000514289863	560031176	/nfs/dbraw/zinc/03/11/76/560031176.db2.gz	PJYFAZMPWGASIC-HZPDHXFCSA-N	1	1	409.487	-2.103	40	0	biogenic,in-vitro	HAABMO
CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@H]1C[C@@H](O)C[N@H+]12	ZINC000514289863	560031174	/nfs/dbraw/zinc/03/11/74/560031174.db2.gz	PJYFAZMPWGASIC-HZPDHXFCSA-N	1	1	409.487	-2.103	40	0	biogenic,in-vitro	HAABMO
CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)C[N@@H+]12	ZINC000514289867	560031153	/nfs/dbraw/zinc/03/11/53/560031153.db2.gz	PJYFAZMPWGASIC-JKSUJKDBSA-N	1	1	409.487	-2.103	40	0	biogenic,in-vitro	HAABMO
CC(=O)NCCC(=O)N1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)C[N@H+]12	ZINC000514289867	560031152	/nfs/dbraw/zinc/03/11/52/560031152.db2.gz	PJYFAZMPWGASIC-JKSUJKDBSA-N	1	1	409.487	-2.103	40	0	biogenic,in-vitro	HAABMO
CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575424699	569026732	/nfs/dbraw/zinc/02/67/32/569026732.db2.gz	VQSYDKPTYRGFEO-CABCVRRESA-N	1	1	405.498	-1.652	40	0		HAABMO
CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575424700	569026703	/nfs/dbraw/zinc/02/67/03/569026703.db2.gz	VQSYDKPTYRGFEO-GJZGRUSLSA-N	1	1	405.498	-1.652	40	0		HAABMO
CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575424701	569026716	/nfs/dbraw/zinc/02/67/16/569026716.db2.gz	VQSYDKPTYRGFEO-HUUCEWRRSA-N	1	1	405.498	-1.652	40	0		HAABMO
CC(=O)NCc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575424702	569026727	/nfs/dbraw/zinc/02/67/27/569026727.db2.gz	VQSYDKPTYRGFEO-LSDHHAIUSA-N	1	1	405.498	-1.652	40	0		HAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575425436	569026889	/nfs/dbraw/zinc/02/68/89/569026889.db2.gz	DYLURQZDGWTRJE-KBPBESRZSA-N	1	1	421.497	-1.321	40	0		HAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)cc1NC(C)=O	ZINC000575425442	569026934	/nfs/dbraw/zinc/02/69/34/569026934.db2.gz	DYLURQZDGWTRJE-KGLIPLIRSA-N	1	1	421.497	-1.321	40	0		HAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575425443	569026927	/nfs/dbraw/zinc/02/69/27/569026927.db2.gz	DYLURQZDGWTRJE-UONOGXRCSA-N	1	1	421.497	-1.321	40	0		HAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)cc1NC(C)=O	ZINC000575425444	569026901	/nfs/dbraw/zinc/02/69/01/569026901.db2.gz	DYLURQZDGWTRJE-ZIAGYGMSSA-N	1	1	421.497	-1.321	40	0		HAABMO
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000575425823	569027003	/nfs/dbraw/zinc/02/70/03/569027003.db2.gz	XQDLXTPUTULFBL-CHWSQXEVSA-N	1	1	421.497	-1.321	40	0		HAABMO
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575425824	569026982	/nfs/dbraw/zinc/02/69/82/569026982.db2.gz	XQDLXTPUTULFBL-OLZOCXBDSA-N	1	1	421.497	-1.321	40	0		HAABMO
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O	ZINC000575425825	569026963	/nfs/dbraw/zinc/02/69/63/569026963.db2.gz	XQDLXTPUTULFBL-QWHCGFSZSA-N	1	1	421.497	-1.321	40	0		HAABMO
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000575425826	569026995	/nfs/dbraw/zinc/02/69/95/569026995.db2.gz	XQDLXTPUTULFBL-STQMWFEESA-N	1	1	421.497	-1.321	40	0		HAABMO
CC(=O)N1CCC(O)(C[N@@H+]2CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C2)CC1	ZINC000585283270	559120535	/nfs/dbraw/zinc/12/05/35/559120535.db2.gz	MRGFBJKKEYURNA-HNNXBMFYSA-N	1	1	404.533	-1.359	40	0		HAABMO
CC(=O)N1CCC(O)(C[N@@H+]2CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C2)CC1	ZINC000585283281	559120630	/nfs/dbraw/zinc/12/06/30/559120630.db2.gz	MRGFBJKKEYURNA-OAHLLOKOSA-N	1	1	404.533	-1.359	40	0		HAABMO
CCOC(=O)N1CCC(O)(C[N@H+]2CCN(S(C)(=O)=O)C[C@@H](C(=O)NC)C2)CC1	ZINC000585285117	559121406	/nfs/dbraw/zinc/12/14/06/559121406.db2.gz	WDFOHXRPFJHCAJ-AWEZNQCLSA-N	1	1	420.532	-1.091	40	0		HAABMO
CCOC(=O)N1CCC(O)(C[N@H+]2CCN(S(C)(=O)=O)C[C@H](C(=O)NC)C2)CC1	ZINC000585285131	559121468	/nfs/dbraw/zinc/12/14/68/559121468.db2.gz	WDFOHXRPFJHCAJ-CQSZACIVSA-N	1	1	420.532	-1.091	40	0		HAABMO
C[C@]1(O)COC2(CCN(C(=O)[C@H]([NH3+])CC(N)=O)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000585290262	559122844	/nfs/dbraw/zinc/12/28/44/559122844.db2.gz	AMENMVJLLMHICF-PEBVRCNWSA-N	1	1	409.443	-1.775	40	0		HAABMO
O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CC[NH2+]CC3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1	ZINC000604381871	568489249	/nfs/dbraw/zinc/48/92/49/568489249.db2.gz	SIUAXZCKJHKVLC-GRLWTPEZSA-N	1	1	417.528	-1.739	40	0	biogenic,in-vitro	HAABMO
CC(=O)N1CCC([N@H+]2C[C@@H]3[C@H](C2)OCCS(=O)(=O)N3CC(=O)N(C)C)CC1	ZINC001534645832	1072577953	/nfs/dbraw/zinc/57/79/53/1072577953.db2.gz	JFVKWCPOBMYDOM-CVEARBPZSA-N	1	1	402.517	-1.200	40	0		HAABMO