smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1cc2n(c1/[NH+]=C\N(C)C)-c1ccccc1C2=O	ZINC000015919467	182024411	/nfs/dbraw/zinc/02/44/11/182024411.db2.gz	ICNYQYGZWUGUFF-ZDLGFXPLSA-N	1	1	311.341	2.420	1	30		DEEFMO
C=C(C)c1c(OC)cc(Cc2c[nH+]c(N)nc2N)cc1OC	ZINC000005853867	181289734	/nfs/dbraw/zinc/28/97/34/181289734.db2.gz	KRRCOZZNVSJYJA-UHFFFAOYSA-N	1	1	300.362	2.282	1	30		DEEFMO
COC1=C[C@@]23CCC[N@H+]2CCc2cc4c(cc2[C@H]3C1=O)OCO4	ZINC000085490182	560075431	/nfs/dbraw/zinc/07/54/31/560075431.db2.gz	VMMVTEUUDORRJX-FUHWJXTLSA-N	1	1	313.353	2.003	1	30	biogenic,in-vitro	DEEFMO
C#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH+]c(CC)[nH]c1C)C(=O)N2	ZINC000072108869	191038184	/nfs/dbraw/zinc/03/81/84/191038184.db2.gz	ORKOHXAJFGRZCL-LCYFTJDESA-N	1	1	320.352	2.345	1	30		DEEFMO
O=C1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000006092283	181311984	/nfs/dbraw/zinc/31/19/84/181311984.db2.gz	LJHOJDWHEHQATH-ILWKUFEGSA-N	1	1	323.392	2.187	1	30		DEEFMO
CC(C)[C@@H](CO)[N@@H+](C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000096941772	185393227	/nfs/dbraw/zinc/39/32/27/185393227.db2.gz	JHAWJYVGMIDAAA-OIISXLGYSA-N	1	1	318.417	2.080	1	30		DEEFMO
C[N@H+]1CCc2nc(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1	ZINC000022001717	182303094	/nfs/dbraw/zinc/30/30/94/182303094.db2.gz	CDLMXIVZYYTINZ-UHFFFAOYSA-N	1	1	309.329	2.099	1	30		DEEFMO
C=CC[N@H+]1C[C@H]2C(=O)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040951712	183150787	/nfs/dbraw/zinc/15/07/87/183150787.db2.gz	LEUQJCVFQIUAOG-WBVHZDCISA-N	1	1	300.402	2.099	1	30		DEEFMO
C=CC[N@@H+]1C[C@H]2C(=O)CC[C@@H]1CN2Cc1ccc(OC)cc1	ZINC000040951712	183150791	/nfs/dbraw/zinc/15/07/91/183150791.db2.gz	LEUQJCVFQIUAOG-WBVHZDCISA-N	1	1	300.402	2.099	1	30		DEEFMO
CC(C)[C@@H](CO)[N@@H+](C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000096941773	185393236	/nfs/dbraw/zinc/39/32/36/185393236.db2.gz	JHAWJYVGMIDAAA-HYVNUMGLSA-N	1	1	318.417	2.080	1	30		DEEFMO
COC1=C2c3cc4c(cc3CC[N@H+]3CCC[C@@]23CC1=O)OCO4	ZINC000014558308	560222355	/nfs/dbraw/zinc/22/23/55/560222355.db2.gz	WFWGZFCOGHDGAJ-GOSISDBHSA-N	1	1	313.353	2.136	1	30	biogenic,in-vitro	DEEFMO
COc1ccc(OC)c([C@@H](C)C#Cc2c(C)[nH+]c(N)nc2N)c1	ZINC000045286452	183494922	/nfs/dbraw/zinc/49/49/22/183494922.db2.gz	SNSXAUHNYLILPV-JTQLQIEISA-N	1	1	312.373	2.122	1	30		DEEFMO
COc1cc(OC)cc(Oc2ccccc2C=NNC(N)=[NH2+])c1	ZINC000040955598	183151603	/nfs/dbraw/zinc/15/16/03/183151603.db2.gz	TZYTYLSZLVGHQD-VXLYETTFSA-N	1	1	314.345	2.313	1	30		DEEFMO
COC1=C(C)C(=O)O[C@@]12C(=O)C(C)=C1CCCC[N@H+]3CCC[C@@]132	ZINC000095912491	560057131	/nfs/dbraw/zinc/05/71/31/560057131.db2.gz	YRGLLFADJRHUKM-ROUUACIJSA-N	1	1	317.385	2.120	1	30	biogenic,in-vitro	DEEFMO
C=CC[N@H+]1C[C@@H]2C(=O)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040977148	183154432	/nfs/dbraw/zinc/15/44/32/183154432.db2.gz	LEUQJCVFQIUAOG-DOTOQJQBSA-N	1	1	300.402	2.099	1	30		DEEFMO
C=CC[N@@H+]1C[C@@H]2C(=O)CC[C@H]1CN2Cc1ccc(OC)cc1	ZINC000040977148	183154434	/nfs/dbraw/zinc/15/44/34/183154434.db2.gz	LEUQJCVFQIUAOG-DOTOQJQBSA-N	1	1	300.402	2.099	1	30		DEEFMO
CCN(CC)c1c(Cl)c2[nH+]c(N)nc(N)c2c(F)c1C#N	ZINC000058534713	184121429	/nfs/dbraw/zinc/12/14/29/184121429.db2.gz	UIZFKDJRNIYXNC-UHFFFAOYSA-N	1	1	308.748	2.305	1	30		DEEFMO
COC1=C(C)C[C@H]2C[C@H](O)/C3=C/CC[N@@H+](C)CCC[C@@]32C1=O	ZINC000033954982	560087802	/nfs/dbraw/zinc/08/78/02/560087802.db2.gz	QVPREBHRCCEOMO-ARKPGUMASA-N	1	1	305.418	2.289	1	30	biogenic,in-vitro	DEEFMO
C(=NNC1=[NH+]CCCN1)c1ccc(-c2cn3ccccc3n2)cc1	ZINC000027430977	190654938	/nfs/dbraw/zinc/65/49/38/190654938.db2.gz	CKIQHRFWFSOPND-CIAFOILYSA-N	1	1	318.384	2.274	1	30		DEEFMO
C(=NNC1=[NH+]CCCN1)c1ccc2nc(-c3ccccc3)cn2c1	ZINC000040492480	183080706	/nfs/dbraw/zinc/08/07/06/183080706.db2.gz	HXHFKPJUWGMHPG-NHDPSOOVSA-N	1	1	318.384	2.274	1	30		DEEFMO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@H+]3CCC[C@@]132	ZINC000059241017	560082404	/nfs/dbraw/zinc/08/24/04/560082404.db2.gz	YRGLLFADJRHUKM-ZWKOTPCHSA-N	1	1	317.385	2.120	1	30	biogenic,in-vitro	DEEFMO
CC(C)[C@H](CO)[N@@H+](C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000096941774	185393150	/nfs/dbraw/zinc/39/31/50/185393150.db2.gz	JHAWJYVGMIDAAA-BHYGNILZSA-N	1	1	318.417	2.080	1	30		DEEFMO
C(=NNC1=[NH+]CCCN1)c1ccc(-c2cn3ccccc3n2)cc1	ZINC000040496582	183081058	/nfs/dbraw/zinc/08/10/58/183081058.db2.gz	CKIQHRFWFSOPND-MTJSOVHGSA-N	1	1	318.384	2.274	1	30		DEEFMO
COc1ccc(OC)c(Oc2ccccc2C=NNC(N)=[NH2+])c1	ZINC000040954881	183151409	/nfs/dbraw/zinc/15/14/09/183151409.db2.gz	UQWUNLYRLXZACF-VXLYETTFSA-N	1	1	314.345	2.313	1	30		DEEFMO
COc1cccc(O)c1-c1cc([C@@H]2CCC[NH2+]C2)c(C#N)c(N)n1	ZINC000028365376	182521871	/nfs/dbraw/zinc/52/18/71/182521871.db2.gz	DABRFLSFDBXABL-LLVKDONJSA-N	1	1	324.384	2.384	1	30		DEEFMO
c1nn(-c2cc[nH+]cc2)c2ncnc(N=NCc3ccncc3)c12	ZINC000003938376	181057984	/nfs/dbraw/zinc/05/79/84/181057984.db2.gz	WAHXVGFYFFAZMC-ZVBGSRNCSA-N	1	1	316.328	2.052	1	30		DEEFMO