smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(Nc2[nH+]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCC[NH3+])cc(OC)c1OC	ZINC000003821178	561683332	/nfs/dbraw/zinc/68/33/32/561683332.db2.gz	CAZZOFVTEWRBNX-UHFFFAOYSA-N	2	1	511.667	4.909	10	0		KJAEMP
C[NH+](C)[C@@H]1CC[N@@H+](CC(c2ccccc2)c2ccccc2)C[C@@H]1CCC(=O)NCc1ccc2c(c1)OCO2	ZINC000012185151	553353502	/nfs/dbraw/zinc/35/35/02/553353502.db2.gz	JUVNVKYXCPXUCL-LMSSTIIKSA-N	2	1	513.682	4.896	10	0		KJAEMP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccc(OC)c4ccccc34)C2)cc1	ZINC000012218373	553354562	/nfs/dbraw/zinc/35/45/62/553354562.db2.gz	UNUADIZIMBFRHL-NAKRPHOHSA-N	2	1	519.711	4.756	10	0		KJAEMP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccc(OC)c4ccccc34)C2)cc1	ZINC000012218373	553354561	/nfs/dbraw/zinc/35/45/61/553354561.db2.gz	UNUADIZIMBFRHL-NAKRPHOHSA-N	2	1	519.711	4.756	10	0		KJAEMP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccc(OC)c4ccccc34)C2)cc1	ZINC000012218373	553354560	/nfs/dbraw/zinc/35/45/60/553354560.db2.gz	UNUADIZIMBFRHL-NAKRPHOHSA-N	2	1	519.711	4.756	10	0		KJAEMP
CCOc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl	ZINC000013732905	553487153	/nfs/dbraw/zinc/48/71/53/553487153.db2.gz	UEQFWPKZYCPSHX-UHFFFAOYSA-N	2	1	506.268	4.795	10	0		KJAEMP
C[NH+](C)[C@@H]1CC[N@@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1	ZINC000014975056	553522964	/nfs/dbraw/zinc/52/29/64/553522964.db2.gz	GUXJDYNHDRYMEQ-BHBYDHKZSA-N	2	1	502.678	4.860	10	0		KJAEMP
C[NH+](C)[C@@H]1CC[N@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1	ZINC000014975056	553522962	/nfs/dbraw/zinc/52/29/62/553522962.db2.gz	GUXJDYNHDRYMEQ-BHBYDHKZSA-N	2	1	502.678	4.860	10	0		KJAEMP
C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCC[N@H+]3C)CC2)cc1	ZINC000020272398	553630657	/nfs/dbraw/zinc/63/06/57/553630657.db2.gz	AVANYWGLXZANEV-NDEPHWFRSA-N	2	1	520.743	4.541	10	0		KJAEMP
C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCC[N@@H+]3C)CC2)cc1	ZINC000020272398	553630655	/nfs/dbraw/zinc/63/06/55/553630655.db2.gz	AVANYWGLXZANEV-NDEPHWFRSA-N	2	1	520.743	4.541	10	0		KJAEMP
C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1	ZINC000020272398	553630651	/nfs/dbraw/zinc/63/06/51/553630651.db2.gz	AVANYWGLXZANEV-NDEPHWFRSA-N	2	1	520.743	4.541	10	0		KJAEMP
C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCC[N@H+]3C)CC2)cc1	ZINC000020272401	553630605	/nfs/dbraw/zinc/63/06/05/553630605.db2.gz	AVANYWGLXZANEV-MUUNZHRXSA-N	2	1	520.743	4.541	10	0		KJAEMP
C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCC[N@@H+]3C)CC2)cc1	ZINC000020272401	553630603	/nfs/dbraw/zinc/63/06/03/553630603.db2.gz	AVANYWGLXZANEV-MUUNZHRXSA-N	2	1	520.743	4.541	10	0		KJAEMP
C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1	ZINC000020272401	553630600	/nfs/dbraw/zinc/63/06/00/553630600.db2.gz	AVANYWGLXZANEV-MUUNZHRXSA-N	2	1	520.743	4.541	10	0		KJAEMP
CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1	ZINC000028470543	561926849	/nfs/dbraw/zinc/92/68/49/561926849.db2.gz	HLMWNBIZKQIDFC-VPUSJEBWSA-N	2	1	550.769	4.767	10	0		KJAEMP
COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2[C@H]3[C@]3(CCO[C@H]3[C@@]34C[C@@H]5C[C@]67CCO[C@H]6CC[N@H+]6CC[C@@]8(c9cccc(OC)c9N(C3)[C@@]58O[C@@H]24)[C@@H]67)C1	ZINC000087496123	562753476	/nfs/dbraw/zinc/75/34/76/562753476.db2.gz	RZBFPDQKWUWUCK-SFUBKHQQSA-N	2	1	716.879	4.526	10	0	in-vitro	KJAEMP
COC(=O)C1=C2Nc3ccccc3[C@@]23CC[NH+]2[C@H]3[C@]3(CCO[C@H]3[C@@]34C[C@@H]5C[C@]67CCO[C@H]6CC[N@@H+]6CC[C@@]8(c9cccc(OC)c9N(C3)[C@@]58O[C@@H]24)[C@@H]67)C1	ZINC000087496123	562753475	/nfs/dbraw/zinc/75/34/75/562753475.db2.gz	RZBFPDQKWUWUCK-SFUBKHQQSA-N	2	1	716.879	4.526	10	0	in-vitro	KJAEMP
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	562753474	/nfs/dbraw/zinc/75/34/74/562753474.db2.gz	RZBFPDQKWUWUCK-SFUBKHQQSA-N	2	1	716.879	4.526	10	0	in-vitro	KJAEMP
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)C[N@H+]1CC2	ZINC000095628218	553706327	/nfs/dbraw/zinc/70/63/27/553706327.db2.gz	WFTSRDISOMSAQC-ZNFOTRSXSA-N	2	1	707.865	4.986	10	0	in-man	KJAEMP
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)C[N@@H+]1CC2	ZINC000095628218	553706326	/nfs/dbraw/zinc/70/63/26/553706326.db2.gz	WFTSRDISOMSAQC-ZNFOTRSXSA-N	2	1	707.865	4.986	10	0	in-man	KJAEMP
CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2	ZINC000169296763	562852459	/nfs/dbraw/zinc/85/24/59/562852459.db2.gz	FFRFGVHNKJYNOV-OZYFYFBSSA-N	2	1	792.974	4.796	10	0		KJAEMP
CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2	ZINC000169296763	562852458	/nfs/dbraw/zinc/85/24/58/562852458.db2.gz	FFRFGVHNKJYNOV-OZYFYFBSSA-N	2	1	792.974	4.796	10	0		KJAEMP
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	562852457	/nfs/dbraw/zinc/85/24/57/562852457.db2.gz	FFRFGVHNKJYNOV-OZYFYFBSSA-N	2	1	792.974	4.796	10	0		KJAEMP
CCC1=C[C@H]2C[NH+](C1)Cc1c3ccccc3[nH]c1[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CC[N@H+]3CC=C[C@@](CC)([C@@H]34)[C@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2	ZINC000248015164	572252316	/nfs/dbraw/zinc/25/23/16/572252316.db2.gz	GBABOYUKABKIAF-CLNTZKKZSA-N	2	1	778.947	4.754	10	0		KJAEMP
CCC1=C[C@H]2C[NH+](C1)Cc1c3ccccc3[nH]c1[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CC[N@@H+]3CC=C[C@@](CC)([C@@H]34)[C@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2	ZINC000248015164	572252315	/nfs/dbraw/zinc/25/23/15/572252315.db2.gz	GBABOYUKABKIAF-CLNTZKKZSA-N	2	1	778.947	4.754	10	0		KJAEMP
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	572252313	/nfs/dbraw/zinc/25/23/13/572252313.db2.gz	GBABOYUKABKIAF-CLNTZKKZSA-N	2	1	778.947	4.754	10	0		KJAEMP
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	562891949	/nfs/dbraw/zinc/89/19/49/562891949.db2.gz	CREDBFDHPABKBD-MCLRFQSUSA-N	2	1	525.709	4.625	10	0		KJAEMP
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2C[NH2+]1	ZINC000299859543	562892759	/nfs/dbraw/zinc/89/27/59/562892759.db2.gz	IECLOJOEQKLKIS-MCLRFQSUSA-N	2	1	525.709	4.585	10	0		KJAEMP
CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2C[NH2+]1	ZINC000299859543	562892758	/nfs/dbraw/zinc/89/27/58/562892758.db2.gz	IECLOJOEQKLKIS-MCLRFQSUSA-N	2	1	525.709	4.585	10	0		KJAEMP