smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)[C@@H]1CC[N@H+](CC(c2ccccc2)c2ccccc2)C[C@@H]1CCC(=O)NCc1ccc2c(c1)OCO2	ZINC000012185151	553353497	/nfs/dbraw/zinc/35/34/97/553353497.db2.gz	JUVNVKYXCPXUCL-LMSSTIIKSA-N	2	0	513.682	4.896	10	0		KJAERP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccc(OC)c4ccccc34)C2)cc1	ZINC000012218373	553354558	/nfs/dbraw/zinc/35/45/58/553354558.db2.gz	UNUADIZIMBFRHL-NAKRPHOHSA-N	2	0	519.711	4.756	10	0		KJAERP
C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1	ZINC000020272398	553630650	/nfs/dbraw/zinc/63/06/50/553630650.db2.gz	AVANYWGLXZANEV-NDEPHWFRSA-N	2	0	520.743	4.541	10	0		KJAERP
C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1	ZINC000020272401	553630596	/nfs/dbraw/zinc/63/05/96/553630596.db2.gz	AVANYWGLXZANEV-MUUNZHRXSA-N	2	0	520.743	4.541	10	0		KJAERP
CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1CC[N@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1	ZINC000028470543	561926846	/nfs/dbraw/zinc/92/68/46/561926846.db2.gz	HLMWNBIZKQIDFC-VPUSJEBWSA-N	2	0	550.769	4.767	10	0		KJAERP
CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)[C@H]2c3ccccc3CN2C(=O)[C@@H]([NH3+])CCCC[NH3+])cc1	ZINC000028827049	561971522	/nfs/dbraw/zinc/97/15/22/561971522.db2.gz	MKKBABAOGFLBRQ-JDXGNMNLSA-N	2	0	593.621	4.752	10	0		KJAERP
CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)[C@@H]2c3ccccc3CN2C(=O)[C@@H]([NH3+])CCCC[NH3+])cc1	ZINC000028827050	561971527	/nfs/dbraw/zinc/97/15/27/561971527.db2.gz	MKKBABAOGFLBRQ-MFMCTBQISA-N	2	0	593.621	4.752	10	0		KJAERP
CNS(=O)(=O)CC(c1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1)c1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1	ZINC000077273611	553657591	/nfs/dbraw/zinc/65/75/91/553657591.db2.gz	QETQBFGXLWUZIW-UHFFFAOYSA-N	2	0	547.769	4.949	10	0	in-vitro	KJAERP
COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N@@H+]2[C@H]3[C@]3(CCO[C@H]3[C@@]34C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@@]8(c9cccc(OC)c9N(C3)[C@@]58O[C@@H]24)[C@@H]67)C1	ZINC000087496123	562753473	/nfs/dbraw/zinc/75/34/73/562753473.db2.gz	RZBFPDQKWUWUCK-SFUBKHQQSA-N	2	0	716.879	4.526	10	0	in-vitro	KJAERP
CC[NH+](CC)CCn1c2cc(OC)ccc2c2c1[C@H]1C[C@H]3[C@H](C[C@@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)[C@H](OC)[C@H]3C(=O)OC)CN1CC2	ZINC000095628218	553706324	/nfs/dbraw/zinc/70/63/24/553706324.db2.gz	WFTSRDISOMSAQC-ZNFOTRSXSA-N	2	0	707.865	4.986	10	0	in-man	KJAERP
Cc1cc(C(=O)Nc2ccc[n+](C)c2)ccc1NC(=O)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc[n+](C)c3)cc2C)cc1	ZINC000095890986	562790202	/nfs/dbraw/zinc/79/02/02/562790202.db2.gz	GTQKDLDUXZGXIV-UHFFFAOYSA-P	2	0	614.706	4.962	10	0		KJAERP
C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)[C@@H]([NH+]6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	ZINC000097978423	717141835	/nfs/dbraw/zinc/14/18/35/717141835.db2.gz	YTOBUTQXJPRYPH-PFGCYNCBSA-N	2	0	571.823	4.978	10	0		KJAERP
CCC1=C[C@@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2	ZINC000169296763	562852456	/nfs/dbraw/zinc/85/24/56/562852456.db2.gz	FFRFGVHNKJYNOV-OZYFYFBSSA-N	2	0	792.974	4.796	10	0		KJAERP
CCC1=C[C@H]2C[N@H+](C1)Cc1c3ccccc3[nH]c1[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CC[NH+]3CC=C[C@@](CC)([C@@H]34)[C@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2	ZINC000248015164	572252312	/nfs/dbraw/zinc/25/23/12/572252312.db2.gz	GBABOYUKABKIAF-CLNTZKKZSA-N	2	0	778.947	4.754	10	0		KJAERP
CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCCF	ZINC000299856532	562891948	/nfs/dbraw/zinc/89/19/48/562891948.db2.gz	CREDBFDHPABKBD-MCLRFQSUSA-N	2	0	525.709	4.625	10	0		KJAERP