smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1	ZINC000008298105	752250468	/nfs/dbraw/zinc/25/04/68/752250468.db2.gz	QNJXJKFBVSJZKG-IMJJTQAJSA-N	0	1	333.436	0.168	40	30	biogenic,in-vitro	ECEBMN
COc1c(OC(C)=O)ccc(CN=Nc2nnc(C)n2N)c1[N+](=O)[O-]	ZINC000408720324	438583178	/nfs/dbraw/zinc/58/31/78/438583178.db2.gz	LDEYMTFKOFYAAQ-GIDUJCDVSA-N	0	1	349.307	0.588	40	30		ECEBMN
Cc1cc(C(=O)N2CC[C@@]3(C2)C(=O)N(C(C)C)CCN3CC#N)n[nH]1	ZINC000096229648	436526882	/nfs/dbraw/zinc/52/68/82/436526882.db2.gz	VXDXVBUFGYTAJU-QGZVFWFLSA-N	0	1	344.419	0.379	40	30		ECEBMN
COc1cc(CN=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)ccc1O	ZINC000071164217	203086883	/nfs/dbraw/zinc/08/68/83/203086883.db2.gz	GKAMDGKJSPGMOZ-APSNUPSMSA-N	0	1	344.331	0.121	40	30		ECEBMN
C=CC[N@@H+]1C[C@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096064140	436508351	/nfs/dbraw/zinc/50/83/51/436508351.db2.gz	NLEKIOKHMUYMHB-KBPBESRZSA-N	0	1	332.404	0.344	40	30		ECEBMN
CCOC(=O)/C(C#N)=c1/[nH]s/c(=C(/C#N)C(=O)OCC)[nH]s1	ZINC000006463292	435998961	/nfs/dbraw/zinc/99/89/61/435998961.db2.gz	PRCZBIHSLKHLBF-XOHWUJONSA-N	0	1	340.386	0.065	40	30		ECEBMN
C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1	ZINC000008298101	586179851	/nfs/dbraw/zinc/17/98/51/586179851.db2.gz	QNJXJKFBVSJZKG-BMFZPTHFSA-N	0	1	333.436	0.168	40	30	biogenic,in-vitro	ECEBMN
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1ccn[nH]1)C2	ZINC000096229645	436527269	/nfs/dbraw/zinc/52/72/69/436527269.db2.gz	SFOYPMXFXXOLAX-QGZVFWFLSA-N	0	1	331.420	0.733	40	30		ECEBMN
CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3[nH]cnc3C2)C1	ZINC000329541518	437381923	/nfs/dbraw/zinc/38/19/23/437381923.db2.gz	DLPUWMPMVWAEKX-GHMZBOCLSA-N	0	1	326.422	0.690	40	30		ECEBMN
CN(C)c1ccc(C=[NH+]Nc2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000031647418	436232141	/nfs/dbraw/zinc/23/21/41/436232141.db2.gz	FKSAGKOHDIBDRX-MFOYZWKCSA-N	0	1	341.375	0.472	40	30		ECEBMN
C=CCN1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1	ZINC000096249634	436528207	/nfs/dbraw/zinc/52/82/07/436528207.db2.gz	XDFYVFJKOXJQGN-ZIAGYGMSSA-N	0	1	340.449	0.318	40	30		ECEBMN
CN(C)CC(=O)N1CCO[C@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096074799	436510659	/nfs/dbraw/zinc/51/06/59/436510659.db2.gz	LPSQOTBXVMTXRE-SFHVURJKSA-N	0	1	343.431	0.713	40	30		ECEBMN
C=CC[N@H+]1C[C@@H]2CN(Cc3cnn(C)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096100482	436512585	/nfs/dbraw/zinc/51/25/85/436512585.db2.gz	KFSWPMUZUDMSBP-HZPDHXFCSA-N	0	1	333.436	0.109	40	30		ECEBMN
C=CC[S@@](=O)C[C@@H](O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000004026943	435976498	/nfs/dbraw/zinc/97/64/98/435976498.db2.gz	LWKOLMADZLFMAF-QNVFKOKPSA-N	0	1	336.457	0.563	40	30		ECEBMN
Cc1ccc(N2C(=O)C(=CNNC(N)=S)C(=O)NC2=S)cc1	ZINC000408761655	292128272	/nfs/dbraw/zinc/12/82/72/292128272.db2.gz	AJGWEADCWZEZDU-PHKJPBFMSA-N	0	1	335.414	0.178	40	30		ECEBMN
C=CC[N@H+]1C[C@@H]2CN(Cc3cnn(C)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000306131479	437168484	/nfs/dbraw/zinc/16/84/84/437168484.db2.gz	KFSWPMUZUDMSBP-JKSUJKDBSA-N	0	1	333.436	0.109	40	30		ECEBMN
C=CC[S@](=O)C[C@H](O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000000519316	435955966	/nfs/dbraw/zinc/95/59/66/435955966.db2.gz	LWKOLMADZLFMAF-RQHSMIJDSA-N	0	1	336.457	0.563	40	30		ECEBMN
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C(=O)OC)nn1	ZINC000008635786	436030829	/nfs/dbraw/zinc/03/08/29/436030829.db2.gz	TUXWBNOSDKOGCX-MCIONIFRSA-N	0	1	347.419	0.420	40	30	biogenic,in-vitro	ECEBMN
COc1cc(CN=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)ccc1O	ZINC000017002423	436097656	/nfs/dbraw/zinc/09/76/56/436097656.db2.gz	GKAMDGKJSPGMOZ-FRKPEAEDSA-N	0	1	344.331	0.121	40	30		ECEBMN
CCCCOC(=O)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1	ZINC000408720484	438583688	/nfs/dbraw/zinc/58/36/88/438583688.db2.gz	RDHSREPKKFQHGS-UHFFFAOYSA-N	0	1	348.384	0.942	40	30		ECEBMN
C=CC[N@H+]1C[C@H]2CN(Cc3cnn(C)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107845527	436614824	/nfs/dbraw/zinc/61/48/24/436614824.db2.gz	KFSWPMUZUDMSBP-CVEARBPZSA-N	0	1	333.436	0.109	40	30		ECEBMN
NS(=O)(=O)c1ccc(NC(=S)NCCc2cnc[nH]2)cc1	ZINC000006622514	435999710	/nfs/dbraw/zinc/99/97/10/435999710.db2.gz	RJDIAVCIEGETQB-UHFFFAOYSA-N	0	1	325.419	0.998	40	30		ECEBMN
C=CC[N@@H+]1C[C@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096064141	436508550	/nfs/dbraw/zinc/50/85/50/436508550.db2.gz	NLEKIOKHMUYMHB-KGLIPLIRSA-N	0	1	332.404	0.344	40	30		ECEBMN
Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000103539600	219313122	/nfs/dbraw/zinc/31/31/22/219313122.db2.gz	ITVKVMVWIJENNI-PXNMLYILSA-N	0	1	328.332	0.122	40	30		ECEBMN
CCn1c(NN=Cc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000071782635	203112920	/nfs/dbraw/zinc/11/29/20/203112920.db2.gz	NTGKKFBZNHSRIP-MFOYZWKCSA-N	0	1	327.348	0.295	40	30		ECEBMN
N=C(N)NN=C1c2ccccc2N(CC(=O)Nc2ccccc2)C1=O	ZINC000004456320	435980059	/nfs/dbraw/zinc/98/00/59/435980059.db2.gz	DRHXRBZEIIRJSC-RCCKNPSSSA-N	0	1	336.355	0.859	40	30		ECEBMN
CN(C)C(=O)CN1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1	ZINC000247950641	436798456	/nfs/dbraw/zinc/79/84/56/436798456.db2.gz	BVMZTZFEHBCOKC-JYJNAYRXSA-N	0	1	344.415	0.757	40	30		ECEBMN
C=CC[S@](=O)C[C@@H](O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000000519317	435954694	/nfs/dbraw/zinc/95/46/94/435954694.db2.gz	LWKOLMADZLFMAF-LEKSOVDPSA-N	0	1	336.457	0.563	40	30		ECEBMN
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	ZINC000077264928	202391020	/nfs/dbraw/zinc/39/10/20/202391020.db2.gz	VAWPIGZYIDIINM-OAGGEKHMSA-N	0	1	332.404	0.484	40	30	biogenic,in-vitro	ECEBMN
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1ccn[nH]1)C2	ZINC000096229644	436527012	/nfs/dbraw/zinc/52/70/12/436527012.db2.gz	SFOYPMXFXXOLAX-KRWDZBQOSA-N	0	1	331.420	0.733	40	30		ECEBMN
Cc1ccc(N2C(=O)C(=CNn3cnnc3)C(=O)NC2=S)cc1	ZINC000408756769	438583695	/nfs/dbraw/zinc/58/36/95/438583695.db2.gz	XDZLLLLNUHWYLJ-YRMGLCMGSA-N	0	1	328.357	0.485	40	30		ECEBMN
Cc1ccc(N2C(=O)C(=CNNC(N)=S)C(=O)NC2=S)cc1	ZINC000408761651	292127547	/nfs/dbraw/zinc/12/75/47/292127547.db2.gz	AJGWEADCWZEZDU-JEHWNMSRSA-N	0	1	335.414	0.178	40	30		ECEBMN
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107768829	436614136	/nfs/dbraw/zinc/61/41/36/436614136.db2.gz	NLEKIOKHMUYMHB-ZIAGYGMSSA-N	0	1	332.404	0.344	40	30		ECEBMN
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000248164441	436800334	/nfs/dbraw/zinc/80/03/34/436800334.db2.gz	NLEKIOKHMUYMHB-UONOGXRCSA-N	0	1	332.404	0.344	40	30		ECEBMN
CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3[nH]cnc3C2)C1	ZINC000329541520	437381822	/nfs/dbraw/zinc/38/18/22/437381822.db2.gz	DLPUWMPMVWAEKX-WDEREUQCSA-N	0	1	326.422	0.690	40	30		ECEBMN
CN(C)c1ccc(C=[NH+]Nc2nc3c([n-]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000017002403	436098341	/nfs/dbraw/zinc/09/83/41/436098341.db2.gz	FKSAGKOHDIBDRX-RQZCQDPDSA-N	0	1	341.375	0.472	40	30		ECEBMN
CN(C)CC(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096074800	436510049	/nfs/dbraw/zinc/51/00/49/436510049.db2.gz	LPSQOTBXVMTXRE-GOSISDBHSA-N	0	1	343.431	0.713	40	30		ECEBMN
CCOC(=O)/C(=C/n1c(=O)[nH]c(=O)[nH]c1=S)C(=O)c1ccccc1	ZINC000008665182	436031984	/nfs/dbraw/zinc/03/19/84/436031984.db2.gz	BTTAICHOPUAUGD-CSKARUKUSA-N	0	1	347.352	0.881	40	30		ECEBMN
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1	ZINC000096183905	436519614	/nfs/dbraw/zinc/51/96/14/436519614.db2.gz	GJXMHFQXYWRXSY-JKSUJKDBSA-N	0	1	326.400	0.822	40	30		ECEBMN
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(COC)nn1	ZINC000008298134	608760503	/nfs/dbraw/zinc/76/05/03/608760503.db2.gz	DVQVZYWYBPPQQF-BMFZPTHFSA-N	0	1	333.436	0.779	40	30	biogenic,in-vitro	ECEBMN
NS(=O)(=O)c1ccc(-c2ccc(CN=Nc3nn[nH]n3)o2)cc1	ZINC000016429470	527306484	/nfs/dbraw/zinc/30/64/84/527306484.db2.gz	NTIAHEYQKULFSO-VGOFMYFVSA-N	0	1	333.333	0.553	40	30		ECEBMN
C=CC[S@@](=O)C[C@H](O)CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000002139223	435965730	/nfs/dbraw/zinc/96/57/30/435965730.db2.gz	LWKOLMADZLFMAF-YGZBKVGRSA-N	0	1	336.457	0.563	40	30		ECEBMN
CCCn1c(NN=Cc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000071782641	436008632	/nfs/dbraw/zinc/00/86/32/436008632.db2.gz	SCPQNBVADNBQPW-ZDLGFXPLSA-N	0	1	341.375	0.685	40	30		ECEBMN
Cc1ccc(N2C(=O)C(=CNn3cnnc3)C(=O)NC2=S)cc1	ZINC000408756764	280860590	/nfs/dbraw/zinc/86/05/90/280860590.db2.gz	XDZLLLLNUHWYLJ-XGOHCEGFSA-N	0	1	328.357	0.485	40	30		ECEBMN
C=CC[N@H+]1C[C@H]2CN(Cc3cnn(C)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000306131478	437167299	/nfs/dbraw/zinc/16/72/99/437167299.db2.gz	KFSWPMUZUDMSBP-HOTGVXAUSA-N	0	1	333.436	0.109	40	30		ECEBMN
Cc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C(C)C)CCN3CC#N)n[nH]1	ZINC000096229649	436526382	/nfs/dbraw/zinc/52/63/82/436526382.db2.gz	VXDXVBUFGYTAJU-KRWDZBQOSA-N	0	1	344.419	0.379	40	30		ECEBMN