smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N/N=C1/C2CN3CC1(c1ccc([N+](=O)[O-])cc1)C[N@H+](C2)CC3	ZINC000005542063	181255129	/nfs/dbraw/zinc/25/51/29/181255129.db2.gz	ONFJPDDOPCLAIT-VKAVYKQESA-N	1	0	301.350	0.408	1	30		DCEFRO
NC(=O)c1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	ZINC000023746201	182367526	/nfs/dbraw/zinc/36/75/26/182367526.db2.gz	CJUMIGLGEQTHNQ-UHFFFAOYSA-O	1	0	301.282	0.620	1	30		DCEFRO
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCCCC2)C[NH2+]1	ZINC000028816295	182540098	/nfs/dbraw/zinc/54/00/98/182540098.db2.gz	IQCOWROPCJZUPP-KKUMJFAQSA-N	1	0	318.421	0.882	1	30		DCEFRO
C[NH+](C)CCCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	ZINC000001543313	180872652	/nfs/dbraw/zinc/87/26/52/180872652.db2.gz	PPFOYMPJVKBSSS-UHFFFAOYSA-N	1	0	321.768	0.995	1	30		DCEFRO
N#Cc1ccc(CN[C@@H]2C[NH2+][C@H](C(=O)N3CCSC3)C2)cc1	ZINC000028642113	182532730	/nfs/dbraw/zinc/53/27/30/182532730.db2.gz	RGFGJCQSMFQBDA-GJZGRUSLSA-N	1	0	316.430	0.911	1	30		DCEFRO
CCCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CCC	ZINC000095793994	185384150	/nfs/dbraw/zinc/38/41/50/185384150.db2.gz	XHOYSUUDDCDXPA-UHFFFAOYSA-N	1	0	317.429	0.089	1	30		DCEFRO
Cn1cc(-c2ccc(C[C@H]([NH3+])C(=O)N3CCC[C@H]3C#N)cc2)nn1	ZINC000096913792	185391193	/nfs/dbraw/zinc/39/11/93/185391193.db2.gz	BABWQFFJTWEXGD-GJZGRUSLSA-N	1	0	324.388	0.866	1	30		DCEFRO
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000005966751	181302237	/nfs/dbraw/zinc/30/22/37/181302237.db2.gz	CZFLZQNGKYPMPO-FABPZWMKSA-N	1	0	313.353	0.921	1	30		DCEFRO
CN1C(=O)c2cc(/C=C/C(=O)NO)ccc2OC12CC[NH2+]CC2	ZINC000096928394	185392387	/nfs/dbraw/zinc/39/23/87/185392387.db2.gz	SYYXRLIXPKNIGP-HWKANZROSA-N	1	0	317.345	0.749	1	30		DCEFRO
NC(=[NH2+])NCCC[C@@H]([NH2+]Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013440177	181850485	/nfs/dbraw/zinc/85/04/85/181850485.db2.gz	KCCJNGICTCRAKO-CYBMUJFWSA-N	1	0	303.366	0.764	1	30		DCEFRO
COC(=O)c1ccc(N)c(C#C[C@]2(O)C[NH+]3CCC2CC3)c1	ZINC000040403330	183061425	/nfs/dbraw/zinc/06/14/25/183061425.db2.gz	YCPYRWFLNCENFJ-KRWDZBQOSA-N	1	0	300.358	0.864	1	30		DCEFRO
CC(C)N1CCN(CC[NH2+]CC(=O)N2CCC[C@@H]2C#N)C1=O	ZINC000042921789	581094318	/nfs/dbraw/zinc/09/43/18/581094318.db2.gz	KLJSOYITKAKIOU-CYBMUJFWSA-N	1	0	307.398	0.237	1	30		DCEFRO
COC[C@H]1CCCN1C(=O)CC[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N	ZINC000040913913	183148455	/nfs/dbraw/zinc/14/84/55/183148455.db2.gz	HNNVETJNGHJPTM-MJBXVCDLSA-N	1	0	322.409	0.246	1	30		DCEFRO
COc1cccc(Cc2nn(C)c3c2C[C@H]([NH3+])C(=O)N3O)c1	ZINC000095605796	185382807	/nfs/dbraw/zinc/38/28/07/185382807.db2.gz	JSPGMJXQPIKTMC-LBPRGKRZSA-N	1	0	302.334	0.625	1	30		DCEFRO
CN1CC[NH+](Cc2c(O)ccc(/C=N/NC(N)=S)c2O)CC1	ZINC000023361162	182358147	/nfs/dbraw/zinc/35/81/47/182358147.db2.gz	ZYYXVNGVPBMIRA-LZYBPNLTSA-N	1	0	323.422	0.012	1	30		DCEFRO
C=CCNC(=O)[C@H]1O[C@H](C[NH2+]C2CCCCCC2)[C@@H](O)[C@@H]1O	ZINC000040918530	183149072	/nfs/dbraw/zinc/14/90/72/183149072.db2.gz	HLLFDXHRVHRDCN-KBXIAJHMSA-N	1	0	312.410	0.090	1	30		DCEFRO
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2CCCCC2)[C@H](C)[NH2+]1	ZINC000029064324	581095159	/nfs/dbraw/zinc/09/51/59/581095159.db2.gz	DCFCLGUFMPETLM-IHRRRGAJSA-N	1	0	306.410	0.738	1	30		DCEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100385963	574417383	/nfs/dbraw/zinc/41/73/83/574417383.db2.gz	GMJGNVBUEAIXLC-NSHDSACASA-N	1	0	321.381	0.011	1	30	endogenous,in-vitro	DCEFRO
COc1ccc(C[NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1OC	ZINC000013440156	181850616	/nfs/dbraw/zinc/85/06/16/181850616.db2.gz	QHQBLLAISBIVRN-NSHDSACASA-N	1	0	324.381	0.300	1	30		DCEFRO
[NH3+]C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	ZINC000003818665	181046736	/nfs/dbraw/zinc/04/67/36/181046736.db2.gz	DAUPXPHTYGUEQU-INIZCTEOSA-N	1	0	323.352	0.649	1	30		DCEFRO
C[NH+]1CCC2(CC1)NC(=O)c1cc(/C=C/C(=O)NO)ccc1O2	ZINC000096928391	185392313	/nfs/dbraw/zinc/39/23/13/185392313.db2.gz	BOKDUSMPXBROMQ-HWKANZROSA-N	1	0	317.345	0.749	1	30		DCEFRO
CCCCCCCCCC[NH2+][C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000169330502	197742387	/nfs/dbraw/zinc/74/23/87/197742387.db2.gz	OOKUQTNLKJTYAF-OWYFMNJBSA-N	1	0	303.443	0.933	1	30		DCEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000069487623	574416085	/nfs/dbraw/zinc/41/60/85/574416085.db2.gz	XICSVOGAKDPJMK-NSHDSACASA-N	1	0	321.381	0.011	1	30	endogenous,in-vitro	DCEFRO
CC(C)(C)N1CCN(CC[NH2+]CC(=O)N2CCC[C@@H]2C#N)C1=O	ZINC000042920626	183317995	/nfs/dbraw/zinc/31/79/95/183317995.db2.gz	IGXRKOKMUWKATC-CYBMUJFWSA-N	1	0	321.425	0.627	1	30		DCEFRO
[NH3+][C@@H](Cc1ccc(I)cc1)C(=O)NO	ZINC000006707114	181375774	/nfs/dbraw/zinc/37/57/74/181375774.db2.gz	AJEPKWPHKPETBM-QMMMGPOBSA-N	1	0	306.103	0.666	1	30		DCEFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100385960	574417385	/nfs/dbraw/zinc/41/73/85/574417385.db2.gz	GMJGNVBUEAIXLC-LLVKDONJSA-N	1	0	321.381	0.011	1	30	endogenous,in-vitro	DCEFRO
CCCCCCCCC[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC	ZINC000095556445	185379725	/nfs/dbraw/zinc/37/97/25/185379725.db2.gz	XIVQQGYSZPSBSE-KLOLGFOXSA-N	1	0	319.442	0.167	1	30		DCEFRO
COc1ccc2c3c1O[C@H]1C(=O)[C@@H]4O[C@@H]4[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000027857997	182493472	/nfs/dbraw/zinc/49/34/72/182493472.db2.gz	CZFLZQNGKYPMPO-VCQRHZAVSA-N	1	0	313.353	0.921	1	30		DCEFRO
N#C[C@@H]1C[C@H](F)CN1C(=O)C[NH2+]C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2	ZINC000040395181	183060679	/nfs/dbraw/zinc/06/06/79/183060679.db2.gz	GNOUIXMFVXQSID-WCLIEKAYSA-N	1	0	321.396	0.978	1	30		DCEFRO
N#Cc1ccc(N[C@@H]2C[NH2+][C@H](C(=O)N3CCSC3)C2)nc1	ZINC000087664193	185230020	/nfs/dbraw/zinc/23/00/20/185230020.db2.gz	OFIKATYTXHUVBY-RYUDHWBXSA-N	1	0	303.391	0.629	1	30		DCEFRO
CC[N+](CC)(CC)CC(=O)Nc1nnc([S@](=O)ON)s1	ZINC000089456518	717137772	/nfs/dbraw/zinc/13/77/72/717137772.db2.gz	USWBIMQPEQFECL-FQEVSTJZSA-O	1	0	322.436	0.266	1	30		DCEFRO
COc1c2c(cc3c1C[N@@H+]1CC[C@@]34[C@@H]3O[C@@H]3[C@@H](O)C[C@H]14)OCO2	ZINC000095910228	560058978	/nfs/dbraw/zinc/05/89/78/560058978.db2.gz	HHEOZJCKMANJQV-BFOVYPLBSA-N	1	0	317.341	0.782	1	30	biogenic,in-vitro	DCEFRO
COC[C@@H]1CCCN1C(=O)CC[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N	ZINC000040915256	183147756	/nfs/dbraw/zinc/14/77/56/183147756.db2.gz	HNNVETJNGHJPTM-IHRRRGAJSA-N	1	0	322.409	0.246	1	30		DCEFRO
COC(=O)c1ccc(N)c(C#C[C@@]2(O)C[NH+]3CCC2CC3)c1	ZINC000040403333	183061527	/nfs/dbraw/zinc/06/15/27/183061527.db2.gz	YCPYRWFLNCENFJ-QGZVFWFLSA-N	1	0	300.358	0.864	1	30		DCEFRO
[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])c(F)c2)cc1F	ZINC000040408558	183062362	/nfs/dbraw/zinc/06/23/62/183062362.db2.gz	UBIAJVNIKSKXSK-UHFFFAOYSA-P	1	0	324.287	0.788	1	30		DCEFRO
N#Cc1ccnc(N2CCC([NH2+]CCN3CCOCC3)CC2)c1	ZINC000095511173	185376183	/nfs/dbraw/zinc/37/61/83/185376183.db2.gz	UTMJVOVYAYDGJN-UHFFFAOYSA-N	1	0	315.421	0.844	1	30		DCEFRO
CCCCCCCCC[NH2+][C@@H]1[C@@H](OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095556011	185379701	/nfs/dbraw/zinc/37/97/01/185379701.db2.gz	XIVQQGYSZPSBSE-RWHKXBQASA-N	1	0	319.442	0.167	1	30		DCEFRO
O=C(/C=C/c1ccc2c(c1)C(=O)NC1(CC[NH2+]CC1)O2)NO	ZINC000096928390	185392388	/nfs/dbraw/zinc/39/23/88/185392388.db2.gz	YQCHYAQFPACGMC-DUXPYHPUSA-N	1	0	303.318	0.407	1	30		DCEFRO
CN1CCN(C(=O)C2(C#N)SCC([NH+](C)C)CS2)CC1	ZINC000039612628	183020945	/nfs/dbraw/zinc/02/09/45/183020945.db2.gz	LUYNDMKRVQPEQH-UHFFFAOYSA-N	1	0	314.480	0.390	1	30		DCEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000069487621	574416107	/nfs/dbraw/zinc/41/61/07/574416107.db2.gz	XICSVOGAKDPJMK-LLVKDONJSA-N	1	0	321.381	0.011	1	30	endogenous,in-vitro	DCEFRO
NC(N)=NC(=O)c1nc(Cl)c(Nc2cc[nH+]cc2)nc1N	ZINC000040880882	183146656	/nfs/dbraw/zinc/14/66/56/183146656.db2.gz	IXLFEBSIOZGIOX-UHFFFAOYSA-N	1	0	306.717	0.264	1	30		DCEFRO
CC[N+](CC)(CC)CC(=O)Nc1nnc([S@@](=O)ON)s1	ZINC000089456515	717137765	/nfs/dbraw/zinc/13/77/65/717137765.db2.gz	USWBIMQPEQFECL-HXUWFJFHSA-O	1	0	322.436	0.266	1	30		DCEFRO
[NH3+][C@H](Cc1ccc(I)cc1)C(=O)NO	ZINC000006707115	181376117	/nfs/dbraw/zinc/37/61/17/181376117.db2.gz	AJEPKWPHKPETBM-MRVPVSSYSA-N	1	0	306.103	0.666	1	30	in-vivo	DCEFRO
O=C1c2c(O)ccc(O)c2C(=O)C(N2CC[NH2+]CC2)=C1Cl	ZINC000073274906	191298847	/nfs/dbraw/zinc/29/88/47/191298847.db2.gz	KRZTXHKOUGGBAS-UHFFFAOYSA-N	1	0	308.721	0.832	1	30		DCEFRO
C[C@@H]1[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1CCCC1	ZINC000028816309	182539995	/nfs/dbraw/zinc/53/99/95/182539995.db2.gz	WCZSMXSFLKVYSI-XUXIUFHCSA-N	1	0	304.394	0.490	1	30		DCEFRO