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	752250459	/nfs/dbraw/zinc/25/04/59/752250459.db2.gz	QNJXJKFBVSJZKG-IMJJTQAJSA-N	1	0	333.436	0.168	40	30	biogenic,in-vitro	ECEBRO
CCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000105016471	436567926	/nfs/dbraw/zinc/56/79/26/436567926.db2.gz	PZFHZTAICXSFGT-WCXIOVBPSA-N	1	0	336.493	0.249	40	30		ECEBRO
COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CC[NH2+]CCO	ZINC000019972730	524804372	/nfs/dbraw/zinc/80/43/72/524804372.db2.gz	XGUYMPWVMGGWID-HNNXBMFYSA-N	1	0	334.372	0.562	40	30		ECEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1	ZINC000008298101	586179839	/nfs/dbraw/zinc/17/98/39/586179839.db2.gz	QNJXJKFBVSJZKG-BMFZPTHFSA-N	1	0	333.436	0.168	40	30	biogenic,in-vitro	ECEBRO
Cn1c(=O)cc(N2CCC[C@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O	ZINC000038317698	436259576	/nfs/dbraw/zinc/25/95/76/436259576.db2.gz	ZSBOMTDTBDDKMP-HNNXBMFYSA-N	1	0	339.399	0.394	40	30	in-vitro	ECEBRO
CS(=O)(=O)NC[C@H]1OC[C@@H]2CC[N@H+](Cc3cccc(C#N)c3)C[C@@H]21	ZINC000306139803	437168124	/nfs/dbraw/zinc/16/81/24/437168124.db2.gz	UAZFEVXQICKDFO-YESZJQIVSA-N	1	0	349.456	0.944	40	30		ECEBRO
COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)c1	ZINC000019972728	524173245	/nfs/dbraw/zinc/17/32/45/524173245.db2.gz	FCWFEKSKGCQIQF-HNNXBMFYSA-N	1	0	334.372	0.562	40	30		ECEBRO
COc1cc(C#N)ccc1S(=O)(=O)NC1(C[NH3+])CCOCC1	ZINC000528057400	439315500	/nfs/dbraw/zinc/31/55/00/439315500.db2.gz	VLCNAIOTBRJJFW-UHFFFAOYSA-N	1	0	325.390	0.353	40	30		ECEBRO
C=C1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	ZINC000061953203	436639062	/nfs/dbraw/zinc/63/90/62/436639062.db2.gz	WRPOYLQBTYIKSB-NFBAFPJOSA-N	1	0	349.383	0.182	40	30		ECEBRO
CCCCCCCCCCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000222095919	534983199	/nfs/dbraw/zinc/98/31/99/534983199.db2.gz	OBCUVDZSNDPSHI-XSLAGTTESA-N	1	0	349.512	0.933	40	30		ECEBRO
CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(N(C)C)cc1	ZINC000019972743	212092730	/nfs/dbraw/zinc/09/27/30/212092730.db2.gz	GKWUDIHEQSBAGV-MRXNPFEDSA-N	1	0	347.415	0.619	40	30		ECEBRO
CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(N(C)C)cc1	ZINC000019972742	212092620	/nfs/dbraw/zinc/09/26/20/212092620.db2.gz	GKWUDIHEQSBAGV-INIZCTEOSA-N	1	0	347.415	0.619	40	30		ECEBRO
C=CC[N@@H+]1CCO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1	ZINC000096249634	436528197	/nfs/dbraw/zinc/52/81/97/436528197.db2.gz	XDFYVFJKOXJQGN-ZIAGYGMSSA-N	1	0	340.449	0.318	40	30		ECEBRO
C[NH+](C)CC(=O)N1CCO[C@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096074799	436510657	/nfs/dbraw/zinc/51/06/57/436510657.db2.gz	LPSQOTBXVMTXRE-SFHVURJKSA-N	1	0	343.431	0.713	40	30		ECEBRO
C=C1C(=O)O[C@H]2CC[N@@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	ZINC000061953205	436639189	/nfs/dbraw/zinc/63/91/89/436639189.db2.gz	WRPOYLQBTYIKSB-BWARCXSISA-N	1	0	349.383	0.182	40	30		ECEBRO
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)cc1	ZINC000019972726	525393042	/nfs/dbraw/zinc/39/30/42/525393042.db2.gz	RXELSZAUQBDHMX-HNNXBMFYSA-N	1	0	334.372	0.562	40	30		ECEBRO
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000105016476	257867663	/nfs/dbraw/zinc/86/76/63/257867663.db2.gz	PZFHZTAICXSFGT-YLFCFFPRSA-N	1	0	336.493	0.249	40	30		ECEBRO
C=C1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	ZINC000061953200	436639104	/nfs/dbraw/zinc/63/91/04/436639104.db2.gz	WRPOYLQBTYIKSB-TUXNIGETSA-N	1	0	349.383	0.182	40	30		ECEBRO
CCCCCCCCC[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000105016481	436567568	/nfs/dbraw/zinc/56/75/68/436567568.db2.gz	PZFHZTAICXSFGT-QBPKDAKJSA-N	1	0	336.493	0.249	40	30		ECEBRO
C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC	ZINC000020503942	578130504	/nfs/dbraw/zinc/13/05/04/578130504.db2.gz	CRODZUGTPNTMPC-HRCADAONSA-N	1	0	338.521	0.372	40	30	biogenic,in-vitro	ECEBRO
C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)C)nn1	ZINC000003838666	210077866	/nfs/dbraw/zinc/07/78/66/210077866.db2.gz	WZSANZCKVOMYFH-OIISXLGYSA-N	1	0	346.479	0.695	40	30	biogenic,in-vitro	ECEBRO
C=CC[S@](=O)C[C@H](O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000000519316	435955954	/nfs/dbraw/zinc/95/59/54/435955954.db2.gz	LWKOLMADZLFMAF-RQHSMIJDSA-N	1	0	336.457	0.563	40	30		ECEBRO
C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C(=O)OC)nn1	ZINC000008635786	436030819	/nfs/dbraw/zinc/03/08/19/436030819.db2.gz	TUXWBNOSDKOGCX-MCIONIFRSA-N	1	0	347.419	0.420	40	30	biogenic,in-vitro	ECEBRO
C[NH+](C)CCO[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2COC[C@H]12	ZINC000096184999	436519516	/nfs/dbraw/zinc/51/95/16/436519516.db2.gz	CEBCLWCXNHXBLR-BBWFWOEESA-N	1	0	329.400	0.976	40	30		ECEBRO
CS(=O)(=O)N[C@@H]1COC[C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@@H]21	ZINC000096064508	436508200	/nfs/dbraw/zinc/50/82/00/436508200.db2.gz	WJMGCFLJYLPZFQ-HRCADAONSA-N	1	0	335.429	0.554	40	30		ECEBRO
COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)c1	ZINC000019972729	524112500	/nfs/dbraw/zinc/11/25/00/524112500.db2.gz	FCWFEKSKGCQIQF-OAHLLOKOSA-N	1	0	334.372	0.562	40	30		ECEBRO
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000222267945	436702591	/nfs/dbraw/zinc/70/25/91/436702591.db2.gz	PZFHZTAICXSFGT-QAETUUGQSA-N	1	0	336.493	0.249	40	30		ECEBRO
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCC[NH+](C)C	ZINC000408707692	438583099	/nfs/dbraw/zinc/58/30/99/438583099.db2.gz	CCXOLHOTEUVPDJ-UHFFFAOYSA-N	1	0	332.404	0.609	40	30		ECEBRO
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000222267881	436702636	/nfs/dbraw/zinc/70/26/36/436702636.db2.gz	PZFHZTAICXSFGT-YVSFHVDLSA-N	1	0	336.493	0.249	40	30		ECEBRO
Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1cccc([N+](=O)[O-])c1	ZINC000027529723	212561837	/nfs/dbraw/zinc/56/18/37/212561837.db2.gz	VQCBKLBRQQAXRC-UHFFFAOYSA-N	1	0	335.296	0.776	40	30		ECEBRO
NC1=[NH+][C@@H]2CS[C@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	ZINC000104239542	295024310	/nfs/dbraw/zinc/02/43/10/295024310.db2.gz	RVNCPTOYUFIJGP-KKFJDGPESA-N	1	0	340.405	0.134	40	30		ECEBRO
CCCCCCCCCCCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000100691846	206255159	/nfs/dbraw/zinc/25/51/59/206255159.db2.gz	OBCUVDZSNDPSHI-XWTMOSNGSA-N	1	0	349.512	0.933	40	30		ECEBRO
NC(=[NH2+])NN=C1c2ccccc2N(CC(=O)Nc2ccccc2)C1=O	ZINC000004456320	435980050	/nfs/dbraw/zinc/98/00/50/435980050.db2.gz	DRHXRBZEIIRJSC-RCCKNPSSSA-N	1	0	336.355	0.859	40	30		ECEBRO
CN(C)C(=O)C[N@@H+]1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1	ZINC000247950641	436798448	/nfs/dbraw/zinc/79/84/48/436798448.db2.gz	BVMZTZFEHBCOKC-JYJNAYRXSA-N	1	0	344.415	0.757	40	30		ECEBRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000004559700	435981102	/nfs/dbraw/zinc/98/11/02/435981102.db2.gz	KTHHWKXNOVHRSE-SDSIWUNFSA-N	1	0	335.424	0.822	40	30		ECEBRO
C=CC[S@](=O)C[C@@H](O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000000519317	435954671	/nfs/dbraw/zinc/95/46/71/435954671.db2.gz	LWKOLMADZLFMAF-LEKSOVDPSA-N	1	0	336.457	0.563	40	30		ECEBRO
CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2cccc(C#N)c2)[C@@H]1O	ZINC000077264928	202391016	/nfs/dbraw/zinc/39/10/16/202391016.db2.gz	VAWPIGZYIDIINM-OAGGEKHMSA-N	1	0	332.404	0.484	40	30	biogenic,in-vitro	ECEBRO
C=CCC(=O)N1CCc2c(nnn2C)[C@H]1COCC[NH+]1CCCC1	ZINC000096045319	436506661	/nfs/dbraw/zinc/50/66/61/436506661.db2.gz	RNTMECQUQZMMLC-OAHLLOKOSA-N	1	0	333.436	0.929	40	30		ECEBRO
C[O+]=NN(O)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C1	ZINC000100219028	436547274	/nfs/dbraw/zinc/54/72/74/436547274.db2.gz	AEQUJCKIAVDMEO-VKAVYKQESA-N	1	0	346.340	0.140	40	30		ECEBRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000004559701	435979971	/nfs/dbraw/zinc/97/99/71/435979971.db2.gz	KTHHWKXNOVHRSE-XRGAULLZSA-N	1	0	335.424	0.822	40	30		ECEBRO
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000105016469	219448036	/nfs/dbraw/zinc/44/80/36/219448036.db2.gz	PZFHZTAICXSFGT-VVLHAWIVSA-N	1	0	336.493	0.249	40	30		ECEBRO
CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)CC[N@@H+]2C1	ZINC000096038539	436505131	/nfs/dbraw/zinc/50/51/31/436505131.db2.gz	DBRCZTGHKMXHNS-ZWKOTPCHSA-N	1	0	342.443	0.922	40	30		ECEBRO
CCCCCCCCCCCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000222095816	436702393	/nfs/dbraw/zinc/70/23/93/436702393.db2.gz	OBCUVDZSNDPSHI-XLAORIBOSA-N	1	0	349.512	0.933	40	30		ECEBRO
NC1=[NH+][C@@H]2CS[C@@H](CCCCC(=O)ON3C(=O)CCC3=O)[C@H]2N1	ZINC000104239547	219364652	/nfs/dbraw/zinc/36/46/52/219364652.db2.gz	RVNCPTOYUFIJGP-ZDMBXUJBSA-N	1	0	340.405	0.134	40	30		ECEBRO
CCCCCCCCC[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000222267832	241503542	/nfs/dbraw/zinc/50/35/42/241503542.db2.gz	PZFHZTAICXSFGT-LUKYLMHMSA-N	1	0	336.493	0.249	40	30		ECEBRO
C[NH+](C)CC(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096074800	436510043	/nfs/dbraw/zinc/51/00/43/436510043.db2.gz	LPSQOTBXVMTXRE-GOSISDBHSA-N	1	0	343.431	0.713	40	30		ECEBRO
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1cccc(C#N)c1	ZINC000096183905	436519609	/nfs/dbraw/zinc/51/96/09/436519609.db2.gz	GJXMHFQXYWRXSY-JKSUJKDBSA-N	1	0	326.400	0.822	40	30		ECEBRO
C=CCC(=O)N1CCc2c(nnn2C)[C@@H]1COCC[NH+]1CCCC1	ZINC000096045318	436506560	/nfs/dbraw/zinc/50/65/60/436506560.db2.gz	RNTMECQUQZMMLC-HNNXBMFYSA-N	1	0	333.436	0.929	40	30		ECEBRO
C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(COC)nn1	ZINC000008298134	608760497	/nfs/dbraw/zinc/76/04/97/608760497.db2.gz	DVQVZYWYBPPQQF-BMFZPTHFSA-N	1	0	333.436	0.779	40	30	biogenic,in-vitro	ECEBRO
CCCCCCCCCCCC[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000100691849	436547419	/nfs/dbraw/zinc/54/74/19/436547419.db2.gz	OBCUVDZSNDPSHI-BSDSXHPESA-N	1	0	349.512	0.933	40	30		ECEBRO
C=CC[S@@](=O)C[C@H](O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000002139223	435965715	/nfs/dbraw/zinc/96/57/15/435965715.db2.gz	LWKOLMADZLFMAF-YGZBKVGRSA-N	1	0	336.457	0.563	40	30		ECEBRO
Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000027529722	436176354	/nfs/dbraw/zinc/17/63/54/436176354.db2.gz	RRZHFNWBCIICPU-UHFFFAOYSA-N	1	0	335.296	0.776	40	30		ECEBRO
CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCN(C)C3)CC1	ZINC000408582356	438582441	/nfs/dbraw/zinc/58/24/41/438582441.db2.gz	NCHWHSFZHYCRSU-UHFFFAOYSA-N	1	0	333.461	0.794	40	30		ECEBRO
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC[NH2+]CCO)cc1	ZINC000019972727	525227419	/nfs/dbraw/zinc/22/74/19/525227419.db2.gz	RXELSZAUQBDHMX-OAHLLOKOSA-N	1	0	334.372	0.562	40	30		ECEBRO
CCCCCCCCCCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000222095868	436702593	/nfs/dbraw/zinc/70/25/93/436702593.db2.gz	OBCUVDZSNDPSHI-MHORFTMASA-N	1	0	349.512	0.933	40	30		ECEBRO
COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CC[NH2+]CCO	ZINC000019972731	524748211	/nfs/dbraw/zinc/74/82/11/524748211.db2.gz	XGUYMPWVMGGWID-OAHLLOKOSA-N	1	0	334.372	0.562	40	30		ECEBRO
C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1	ZINC000020503755	565105440	/nfs/dbraw/zinc/10/54/40/565105440.db2.gz	CJYQQKKJEKNAAS-HRCADAONSA-N	1	0	336.505	0.126	40	30	biogenic,in-vitro	ECEBRO
N#Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)cc(=O)[nH]c1=O	ZINC000036377313	303206214	/nfs/dbraw/zinc/20/62/14/303206214.db2.gz	KYXUNUKTHMZSLE-CQSZACIVSA-N	1	0	325.372	0.384	40	30		ECEBRO
COc1ccc(C(=O)C[n+]2ccc(C(=O)NCCCO)cc2)cc1	ZINC000026442248	523593150	/nfs/dbraw/zinc/59/31/50/523593150.db2.gz	PPIJPOFLAODDQR-UHFFFAOYSA-O	1	0	329.376	0.978	40	30		ECEBRO
CCCCCCCCCCCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000100691850	436547707	/nfs/dbraw/zinc/54/77/07/436547707.db2.gz	OBCUVDZSNDPSHI-BRSBDYLESA-N	1	0	349.512	0.933	40	30		ECEBRO
CC1([NH2+]CC(=O)N2CCC[C@H]2C#N)CCN(c2ncccn2)CC1	ZINC000067980453	215264869	/nfs/dbraw/zinc/26/48/69/215264869.db2.gz	JERPHRNGJBSFAP-AWEZNQCLSA-N	1	0	328.420	0.940	40	30	in-vitro	ECEBRO
CCCCCCCCCCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000100691847	436547393	/nfs/dbraw/zinc/54/73/93/436547393.db2.gz	OBCUVDZSNDPSHI-ZJPYXAASSA-N	1	0	349.512	0.933	40	30		ECEBRO
C=C1C(=O)O[C@H]2CC[N@@H+]3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	ZINC000061953208	436639382	/nfs/dbraw/zinc/63/93/82/436639382.db2.gz	WRPOYLQBTYIKSB-RLVHMSMYSA-N	1	0	349.383	0.182	40	30		ECEBRO