smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)CC[C@H]1CC[N+](=O)O[C@H]1C(C)(C)C	ZINC000001861561	187876122	/nfs/dbraw/zinc/87/61/22/187876122.db2.gz	WSJCZVUMXFMQAW-NWDGAFQWSA-N	1	0	225.332	3.290	1	30		BGEFRO
C=C(C)CC[C@H]1CC[N+](=O)O[C@@H]1C(C)(C)C	ZINC000001861563	187875790	/nfs/dbraw/zinc/87/57/90/187875790.db2.gz	WSJCZVUMXFMQAW-RYUDHWBXSA-N	1	0	225.332	3.290	1	30		BGEFRO
C=C(C)CC[C@@H]1CCCC[C@H](C[NH+](C)C)C1=O	ZINC000005853552	188051896	/nfs/dbraw/zinc/05/18/96/188051896.db2.gz	FIMDXLYYNGRIJW-UONOGXRCSA-N	1	0	237.387	3.280	1	30		BGEFRO
C=C(C)CC[C@H]1CCCC[C@H](C[NH+](C)C)C1=O	ZINC000005853572	187711571	/nfs/dbraw/zinc/71/15/71/187711571.db2.gz	FIMDXLYYNGRIJW-ZIAGYGMSSA-N	1	0	237.387	3.280	1	30		BGEFRO
C[NH+](C)C[C@@]1(C)CC/C(=C\c2ccccc2)C1=O	ZINC000006442102	172491468	/nfs/dbraw/zinc/49/14/68/172491468.db2.gz	CPNICNWGULREKX-WSYSLRRZSA-N	1	0	243.350	3.001	1	30		BGEFRO
C=CC[N@H+]1CC[C@]2(C)c3ccccc3C[C@H]1[C@H]2C	ZINC000013742436	166359597	/nfs/dbraw/zinc/35/95/97/166359597.db2.gz	DCDPEUIZVWTSCT-COXVUDFISA-N	1	0	241.378	3.397	1	30		BGEFRO
C=CC[N@@H+](c1ccncc1)n1ccc2ccccc21	ZINC000013745940	166348233	/nfs/dbraw/zinc/34/82/33/166348233.db2.gz	HPHYXLXHERUQOH-UHFFFAOYSA-N	1	0	249.317	3.492	1	30		BGEFRO
C=CC[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1	ZINC000013832984	166357801	/nfs/dbraw/zinc/35/78/01/166357801.db2.gz	HJLHIMASSVYSEF-XJKSGUPXSA-N	1	0	245.366	3.178	1	30		BGEFRO
C=CC[N@@H+]1CC[C@H]2c3ccccc3CC[C@H]2C1	ZINC000026164459	166359604	/nfs/dbraw/zinc/35/96/04/166359604.db2.gz	LQVKLIWEHOSMFM-GOEBONIOSA-N	1	0	227.351	3.224	1	30		BGEFRO
C=CC[N@H+]1CC[C@]2(C)c3ccccc3C[C@H]1[C@@H]2C	ZINC000026746052	166359055	/nfs/dbraw/zinc/35/90/55/166359055.db2.gz	DCDPEUIZVWTSCT-JQFCIGGWSA-N	1	0	241.378	3.397	1	30		BGEFRO
CC(C)(C[N+](C)(C)C)C(=O)/C=C/c1ccccc1	ZINC000027438616	187255973	/nfs/dbraw/zinc/25/59/73/187255973.db2.gz	HFBBGKWFXFHFSX-VAWYXSNFSA-N	1	0	246.374	3.001	1	30		BGEFRO
C=CC[C@H]1c2c(O)cccc2CC[C@H]1[NH2+]CCC	ZINC000027733839	188059782	/nfs/dbraw/zinc/05/97/82/188059782.db2.gz	PYYAICINUKGGGB-ZIAGYGMSSA-N	1	0	245.366	3.366	1	30		BGEFRO
C=CC[N@@H+]1CCc2ccsc2[C@@H]1C(C)C	ZINC000028246084	166359736	/nfs/dbraw/zinc/35/97/36/166359736.db2.gz	IUOZYCSUAHKCCP-LBPRGKRZSA-N	1	0	221.369	3.489	1	30		BGEFRO
C=CC[N@@H+]1CCc2ccsc2[C@H]1C(C)C	ZINC000028246089	166357552	/nfs/dbraw/zinc/35/75/52/166357552.db2.gz	IUOZYCSUAHKCCP-GFCCVEGCSA-N	1	0	221.369	3.489	1	30		BGEFRO
CCC[N@@H+]1CCC[C@@H]2CC3=C(CCCC3=O)C[C@@H]21	ZINC000028568414	169198643	/nfs/dbraw/zinc/19/86/43/169198643.db2.gz	QLIKRYHBUISCTR-HIFRSBDPSA-N	1	0	247.382	3.320	1	30		BGEFRO
C#C[C@H](C[NH3+])c1ccc(Oc2ccccc2)cc1	ZINC000028654173	166218924	/nfs/dbraw/zinc/21/89/24/166218924.db2.gz	GIFOOVBSEIDETG-CYBMUJFWSA-N	1	0	237.302	3.154	1	30		BGEFRO
C#C[C@@H](C[NH3+])c1ccc(Oc2ccccc2)cc1	ZINC000028654176	166212394	/nfs/dbraw/zinc/21/23/94/166212394.db2.gz	GIFOOVBSEIDETG-ZDUSSCGKSA-N	1	0	237.302	3.154	1	30		BGEFRO
C[NH2+]C[C@@H]1C[C@@H]1c1cccc2cc(C#N)ccc21	ZINC000028960288	173372083	/nfs/dbraw/zinc/37/20/83/173372083.db2.gz	JUYWPKNJPYGGJT-BBRMVZONSA-N	1	0	236.318	3.034	1	30		BGEFRO
C[NH2+]C[C@H]1C[C@@H]1c1cccc2cc(C#N)ccc21	ZINC000028960291	173382888	/nfs/dbraw/zinc/38/28/88/173382888.db2.gz	JUYWPKNJPYGGJT-CJNGLKHVSA-N	1	0	236.318	3.034	1	30		BGEFRO
C[NH2+]C[C@@H]1C[C@H]1c1cccc2cc(C#N)ccc21	ZINC000028960294	173372475	/nfs/dbraw/zinc/37/24/75/173372475.db2.gz	JUYWPKNJPYGGJT-XJKSGUPXSA-N	1	0	236.318	3.034	1	30		BGEFRO
C[NH2+]C[C@H]1C[C@H]1c1cccc2cc(C#N)ccc21	ZINC000028960296	173383311	/nfs/dbraw/zinc/38/33/11/173383311.db2.gz	JUYWPKNJPYGGJT-CZUORRHYSA-N	1	0	236.318	3.034	1	30		BGEFRO
C=CC[N@H+]1CC[C@@]2(C)c3ccccc3C[C@@H]1[C@@H]2C	ZINC000034743347	166357925	/nfs/dbraw/zinc/35/79/25/166357925.db2.gz	DCDPEUIZVWTSCT-IAOVAPTHSA-N	1	0	241.378	3.397	1	30		BGEFRO
N#Cc1ccc(-c2cccc([C@H]3C[C@@H]3C[NH3+])c2)cc1	ZINC000034893506	181095481	/nfs/dbraw/zinc/09/54/81/181095481.db2.gz	JBTMIDCEWNGQRZ-IAGOWNOFSA-N	1	0	248.329	3.287	1	30		BGEFRO
C=CC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12	ZINC000038223400	188007223	/nfs/dbraw/zinc/00/72/23/188007223.db2.gz	YAGPMGGUUWODRM-UHFFFAOYSA-O	1	0	243.717	3.448	1	30		BGEFRO
C=CC[N@@H+]1CC[C@H]2C[C@@H](C1)c1ccccc12	ZINC000039221694	166358651	/nfs/dbraw/zinc/35/86/51/166358651.db2.gz	VUJAFSKGQJDINL-STQMWFEESA-N	1	0	213.324	3.149	1	30		BGEFRO
CCC[NH+]1CCC(c2cccc(C#N)c2)CC1	ZINC000039365772	169190824	/nfs/dbraw/zinc/19/08/24/169190824.db2.gz	JEBBVQHLUNJCDO-UHFFFAOYSA-N	1	0	228.339	3.148	1	30		BGEFRO
C[N@@H+]1CCC[C@H]1/C=C1/C(=O)[C@@]2(C)CC[C@@H]1C2(C)C	ZINC000040709790	173047412	/nfs/dbraw/zinc/04/74/12/173047412.db2.gz	AKTIAMKUVHGFAN-UOYHUYMXSA-N	1	0	247.382	3.032	1	30		BGEFRO
C#C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C	ZINC000040836355	187354433	/nfs/dbraw/zinc/35/44/33/187354433.db2.gz	XJBYWHGJCZEKEO-MWDXBVQZSA-N	1	0	239.362	3.195	1	30		BGEFRO
CCCCCCCCC[C@H](OC(C)=O)[C@@H](C)[NH3+]	ZINC000044181555	168651514	/nfs/dbraw/zinc/65/15/14/168651514.db2.gz	OKTFCWHLWHAORS-OCCSQVGLSA-N	1	0	243.391	3.406	1	30		BGEFRO
C#CC[N@@H+]1CCc2ccccc2[C@@H]1C1CCC1	ZINC000045287762	188217044	/nfs/dbraw/zinc/21/70/44/188217044.db2.gz	YPVOXJDCZDZJRM-INIZCTEOSA-N	1	0	225.335	3.019	1	30		BGEFRO
C#CC[N@@H+]1CCc2ccccc2[C@H]1C1CCC1	ZINC000045287765	188217064	/nfs/dbraw/zinc/21/70/64/188217064.db2.gz	YPVOXJDCZDZJRM-MRXNPFEDSA-N	1	0	225.335	3.019	1	30		BGEFRO
C=CC[NH2+][C@H](C)Cc1ccc(SC)cc1	ZINC000049014833	187356478	/nfs/dbraw/zinc/35/64/78/187356478.db2.gz	QEAUILQRYNKCJK-LLVKDONJSA-N	1	0	221.369	3.115	1	30	in-vivo	BGEFRO
CCCCc1ccc(/[NH+]=C/N(C)O)c(C)c1	ZINC000049707600	169019967	/nfs/dbraw/zinc/01/99/67/169019967.db2.gz	OLVFCTNNTAVXAJ-GXDHUFHOSA-N	1	0	220.316	3.318	1	30		BGEFRO
C/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)[C@H]([NH3+])CC1	ZINC000064490617	187958516	/nfs/dbraw/zinc/95/85/16/187958516.db2.gz	SXHWJVDYMLLXKF-QRDKOGIESA-N	1	0	235.371	3.232	1	30		BGEFRO
CCCCCC#CC[N+]1(C)CCCCC1	ZINC000066073834	717132675	/nfs/dbraw/zinc/13/26/75/717132675.db2.gz	VLXDOOQXWUQNOU-UHFFFAOYSA-N	1	0	208.369	3.201	1	30		BGEFRO
C=CC(C)(C)c1[nH]c2ccccc2c1CC[NH2+]C	ZINC000072127580	187276307	/nfs/dbraw/zinc/27/63/07/187276307.db2.gz	ASNSVGRCYSMIIU-UHFFFAOYSA-N	1	0	242.366	3.393	1	30		BGEFRO
C=CCn1cc(CC[N+](C)(C)C)c2ccccc21	ZINC000084724334	717135743	/nfs/dbraw/zinc/13/57/43/717135743.db2.gz	NSDHYELSDRUBMZ-UHFFFAOYSA-N	1	0	243.374	3.076	1	30		BGEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(C)C[NH3+]	ZINC000085545010	290775903	/nfs/dbraw/zinc/77/59/03/290775903.db2.gz	NDTNPKKWPZTXBH-BBSLFKGGSA-N	1	0	219.372	3.210	1	30	biogenic,in-vitro	BGEFRO
C=C1C[C@H]2C=C[C@]3(C[C@@H](C)C[C@H]13)[C@H]1[C@@H]2[C@]1(C)C[NH3+]	ZINC000085545017	290775904	/nfs/dbraw/zinc/77/59/04/290775904.db2.gz	KDBRUEWLDRTUFV-FZNSOMPYSA-N	1	0	243.394	3.376	1	30	biogenic,in-vitro	BGEFRO
C[NH+]=C1CC(C)(C)c2cc(Cl)ccc2N1	ZINC000096908694	188148145	/nfs/dbraw/zinc/14/81/45/188148145.db2.gz	OJSQQNBZGAVCRJ-UHFFFAOYSA-N	1	0	222.719	3.462	1	30		BGEFRO
CC(C)(C)[C@H]1CC(=NO)C[C@H](C(C)(C)C)[NH2+]1	ZINC000103221649	188323394	/nfs/dbraw/zinc/32/33/94/188323394.db2.gz	VMDPFHYVISWISZ-GHMZBOCLSA-N	1	0	226.364	3.029	1	30		BGEFRO
CC(C)(C)[C@@H]1CC(=NO)C[C@@H](C(C)(C)C)[NH2+]1	ZINC000103221654	187291464	/nfs/dbraw/zinc/29/14/64/187291464.db2.gz	VMDPFHYVISWISZ-QWRGUYRKSA-N	1	0	226.364	3.029	1	30		BGEFRO
C[C@@H]1/C(=N/O)C[C@@H](C(C)(C)C)[NH2+][C@@H]1C(C)(C)C	ZINC000103221670	176041939	/nfs/dbraw/zinc/04/19/39/176041939.db2.gz	CUKZYHHGTGBAEG-IKVFGQJRSA-N	1	0	240.391	3.275	1	30		BGEFRO
C[C@@H]1/C(=N/O)C[C@H](C(C)(C)C)[NH2+][C@@H]1C(C)(C)C	ZINC000169307036	176041956	/nfs/dbraw/zinc/04/19/56/176041956.db2.gz	CUKZYHHGTGBAEG-UVVJAGGDSA-N	1	0	240.391	3.275	1	30		BGEFRO
C/C1=C/CC(C)(C)/C=C\C(=O)[C@H](C)[C@H]([NH3+])CC1	ZINC000169370246	188338563	/nfs/dbraw/zinc/33/85/63/188338563.db2.gz	SXHWJVDYMLLXKF-VZMLUGNOSA-N	1	0	235.371	3.232	1	30		BGEFRO
N#CCCC([NH3+])(c1ccccc1)c1ccccc1	ZINC000205409532	368414412	/nfs/dbraw/zinc/41/44/12/368414412.db2.gz	IULXTNCMLDPLNL-UHFFFAOYSA-N	1	0	236.318	3.193	2	30		BGEFRO
N#[N+][C@H](C(=O)c1ccccc1)c1ccccc1	ZINC000205466364	350143469	/nfs/dbraw/zinc/14/34/69/350143469.db2.gz	MIRLIJAGOLVCQI-ZDUSSCGKSA-N	1	0	223.255	3.464	2	30		BGEFRO
C=CC[NH2+]CCOc1c(C)cc(C)cc1Cl	ZINC000004568351	166399921	/nfs/dbraw/zinc/39/99/21/166399921.db2.gz	FZHIUTMRNVPGPH-UHFFFAOYSA-N	1	0	239.746	3.111	3	30		BGEFRO