smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc([C@]2(O)C[n+]3cccnc3N2C2CC2)cc1	ZINC000072112494	176317562	/nfs/dbraw/zinc/31/75/62/176317562.db2.gz	CMRDNRXFKKEWFF-OAHLLOKOSA-N	1	0	299.310	1.105	1	5		CDBFRO
C[C@@H]1C[N+]2(CCN(CCc3ccccn3)CC2)C[C@@H](C)O1	ZINC000028961778	717116292	/nfs/dbraw/zinc/11/62/92/717116292.db2.gz	KAEZDPJVXFLLFN-HZPDHXFCSA-N	1	0	290.431	1.564	1	5		CDBFRO
C/C=C(/C)C(=O)OCC1=CC[N+]23CC[C@H](OC2)[C@@H]13	ZINC000139428263	717151759	/nfs/dbraw/zinc/15/17/59/717151759.db2.gz	LCJIMXGKKRDCFW-OUUXUBCUSA-N	1	0	250.318	1.381	1	5		CDBFRO
C[N+]12CCC(CC1)[C@@]1(CC(Br)=NO1)C2	ZINC000073167915	717134447	/nfs/dbraw/zinc/13/44/47/717134447.db2.gz	IUBWVHSQEZBVCO-MDGUTJNFSA-N	1	0	260.155	1.724	1	5		CDBFRO
CN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl	ZINC000042967343	717128450	/nfs/dbraw/zinc/12/84/50/717128450.db2.gz	JTGQVRXNYVVPFG-UHFFFAOYSA-N	1	0	285.239	1.929	1	5		CDBFRO
[O-][N+]12CCC[C@@H]3[C@@H](CCCCO)[NH2+]C[C@H](CCC1)[C@@H]32	ZINC000072114114	176318127	/nfs/dbraw/zinc/31/81/27/176318127.db2.gz	SIGQXPZEQRBTMS-DHWLWTGASA-N	1	0	268.401	1.624	1	5		CDBFRO
O=[P@@]1(N2CC[N+]3(CCCCC3)CC2)NCCCO1	ZINC000101055069	717144327	/nfs/dbraw/zinc/14/43/27/717144327.db2.gz	NITWNUUMCKZLIE-SFHVURJKSA-N	1	0	274.325	1.421	1	5		CDBFRO
CCOC(=O)C1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)[N+]1(C)C	ZINC000103040805	185804436	/nfs/dbraw/zinc/80/44/36/185804436.db2.gz	WGROZVGIXHUVBP-GNXNZQSNSA-N	1	0	267.349	1.466	1	5		CDBFRO
CC[C@H](C)C(=O)OC[N+]12CCC(CC1)[C@H](OC(C)=O)C2	ZINC000027546650	717114711	/nfs/dbraw/zinc/11/47/11/717114711.db2.gz	MDCZVPXDTGFUJV-PNRYYRQCSA-N	1	0	284.376	1.705	1	5		CDBFRO
O=[N+]([O-])c1ccc(C2=CN(O)[C@H]3CCCC[C@@H]3[N+]2=O)cc1	ZINC000005049708	285110449	/nfs/dbraw/zinc/11/04/49/285110449.db2.gz	SNEMDAZOKGEBLZ-STQMWFEESA-N	1	0	289.291	1.800	1	5		CDBFRO
CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CC[N+](C)(C)[C@H]21	ZINC000013861441	170605158	/nfs/dbraw/zinc/60/51/58/170605158.db2.gz	XUQPWMFRKQMTJR-HZMBPMFUSA-O	1	0	277.344	1.935	1	5		CDBFRO
O=[P@]1(N2CC[N+]3(CCCC3)CC2)NCCCO1	ZINC000040762544	174397215	/nfs/dbraw/zinc/39/72/15/174397215.db2.gz	TTWSZIYUUNPZES-QGZVFWFLSA-N	1	0	260.298	1.031	1	5		CDBFRO
O=[N+]([O-])c1ccc(C2=CN(O)[C@H]3CCCC[C@H]3[N+]2=O)cc1	ZINC000005049706	360128325	/nfs/dbraw/zinc/12/83/25/360128325.db2.gz	SNEMDAZOKGEBLZ-QWHCGFSZSA-N	1	0	289.291	1.800	1	5		CDBFRO
C[N+]12CCC(CC1)[C@@H](c1ccc(N3CCOCC3)nc1)C2	ZINC000045299123	717129947	/nfs/dbraw/zinc/12/99/47/717129947.db2.gz	ITBZZOUQIBTSHT-FXUPRZHBSA-N	1	0	288.415	1.872	1	5		CDBFRO
O=C(CCN1CC[N+]2(CCCC2)CC1)c1cccc(O)c1	ZINC000029326185	717118368	/nfs/dbraw/zinc/11/83/68/717118368.db2.gz	YXTXTPLCVFQKDL-UHFFFAOYSA-O	1	0	289.399	1.891	1	5		CDBFRO
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)[C@H]1N2C	ZINC000005141659	170070499	/nfs/dbraw/zinc/07/04/99/170070499.db2.gz	HVEHGQRVGLFZTA-ZBFHGGJFSA-O	1	0	290.387	1.919	1	5		CDBFRO
O=[N+]([O-])c1ccc(C2=CN(O)[C@@H]3CCCC[C@H]3[N+]2=O)cc1	ZINC000005049711	275035127	/nfs/dbraw/zinc/03/51/27/275035127.db2.gz	SNEMDAZOKGEBLZ-CHWSQXEVSA-N	1	0	289.291	1.800	1	5		CDBFRO
COc1nn(CCC[NH+](C)C)c2ccc([N+](=O)[O-])cc21	ZINC000045354285	175361974	/nfs/dbraw/zinc/36/19/74/175361974.db2.gz	MLQAEQLHCDPCGH-UHFFFAOYSA-N	1	0	278.312	1.905	1	5		CDBFRO
O=[P@@]1(N2CC[N+]3(CCCC3)CC2)NCCCO1	ZINC000040762546	174397326	/nfs/dbraw/zinc/39/73/26/174397326.db2.gz	TTWSZIYUUNPZES-KRWDZBQOSA-N	1	0	260.298	1.031	1	5		CDBFRO
CC1(C)C(=O)N(CCC[N+](C)(C)C)C(=O)N1Cl	ZINC000069061711	520240585	/nfs/dbraw/zinc/24/05/85/520240585.db2.gz	CKJVOIJKHQVECJ-UHFFFAOYSA-N	1	0	262.761	1.279	1	5		CDBFRO
CC(=O)N1CC[N+](C)(CC(C)(C)N(Cl)Cl)CC1	ZINC000043074221	717128510	/nfs/dbraw/zinc/12/85/10/717128510.db2.gz	VBFGVWNNKCUGBE-UHFFFAOYSA-N	1	0	283.223	1.683	1	5		CDBFRO
COC(=O)/C=c1/c2ccccc2n2c1c1ccccc1[n+]2C	ZINC000102982763	185802080	/nfs/dbraw/zinc/80/20/80/185802080.db2.gz	YENATDFKBDSCLP-KAMYIIQDSA-N	1	0	291.330	1.743	1	5		CDBFRO
Cc1cc(C)c2ccc(=O)n(CC[N+](C)(C)C)c2n1	ZINC000169332631	188659119	/nfs/dbraw/zinc/65/91/19/188659119.db2.gz	LJUSTMMPPPXWHR-UHFFFAOYSA-N	1	0	260.361	1.720	1	5		CDBFRO
C[N+](C)(C)CCOC(=O)CCc1ccc(O)cc1	ZINC000013387629	560216343	/nfs/dbraw/zinc/21/63/43/560216343.db2.gz	INXZMKYRESEZON-UHFFFAOYSA-O	1	0	252.334	1.574	1	5	biogenic,in-vitro	CDBFRO
O=[N+]([O-])c1c[nH]c(-c2nnc([C@@H]3CCC[NH2+]C3)o2)c1	ZINC000103281390	185825178	/nfs/dbraw/zinc/82/51/78/185825178.db2.gz	HKBORYAWTUSCAA-SSDOTTSWSA-N	1	0	263.257	1.440	1	5		CDBFRO
O=[N+]([O-])c1ccc(C2=CN(O)[C@@H]3CCCC[C@@H]3[N+]2=O)cc1	ZINC000005049713	285110581	/nfs/dbraw/zinc/11/05/81/285110581.db2.gz	SNEMDAZOKGEBLZ-OLZOCXBDSA-N	1	0	289.291	1.800	1	5		CDBFRO
C[C@@H]1C[N+]2(CCN(CCc3ccccn3)CC2)C[C@H](C)O1	ZINC000028961781	717116247	/nfs/dbraw/zinc/11/62/47/717116247.db2.gz	KAEZDPJVXFLLFN-IYBDPMFKSA-N	1	0	290.431	1.564	1	5		CDBFRO
CN1C[C@@H](CC[N+](C)(C)C)Oc2ncccc2C1=S	ZINC000026287803	717114174	/nfs/dbraw/zinc/11/41/74/717114174.db2.gz	ZTVDGWCELNARMZ-LLVKDONJSA-N	1	0	280.417	1.546	1	5		CDBFRO
O=C(CCN1CC[N+]2(CCCC2)CC1)c1ccoc1	ZINC000029331963	171594214	/nfs/dbraw/zinc/59/42/14/171594214.db2.gz	KEDBXUGFAQALLR-UHFFFAOYSA-N	1	0	263.361	1.779	1	5		CDBFRO
CC1CC[N+]2(CC1)CCN([P@@]1(=O)NCCCO1)CC2	ZINC000040566859	174337857	/nfs/dbraw/zinc/33/78/57/174337857.db2.gz	IGHUBVYGUILMEH-LJQANCHMSA-N	1	0	288.352	1.667	1	5		CDBFRO
C[C@@H]([NH3+])C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2	ZINC000045365570	175362498	/nfs/dbraw/zinc/36/24/98/175362498.db2.gz	ABUBBVANPPYRGW-XTERUONKSA-N	1	0	291.355	1.829	1	5		CDBFRO
C[NH+]1CCN(c2cc(=O)n3ccc4ccccc4c3n2)CC1	ZINC000013608165	536417746	/nfs/dbraw/zinc/41/77/46/536417746.db2.gz	RSXPGWJTZOEXDV-UHFFFAOYSA-N	1	0	294.358	1.600	1	5		CDBFRO
CC[NH+](CC)CCOCCn1c(C)ncc1[N+](=O)[O-]	ZINC000001854758	169760397	/nfs/dbraw/zinc/76/03/97/169760397.db2.gz	HQJMYRDQXBAGPI-UHFFFAOYSA-N	1	0	270.333	1.458	1	5		CDBFRO
C[N+](C)(C)c1cccc(C(O)(O)C(F)(F)F)c1	ZINC000003873189	717097883	/nfs/dbraw/zinc/09/78/83/717097883.db2.gz	KGVDBJQLTHWAJF-UHFFFAOYSA-N	1	0	250.240	1.583	1	5	in-vivo	CDBFRO
C[C@H]([NH3+])C12C[C@H]3C[C@@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2	ZINC000045365567	175362670	/nfs/dbraw/zinc/36/26/70/175362670.db2.gz	ABUBBVANPPYRGW-VVENHKBPSA-N	1	0	291.355	1.829	1	5		CDBFRO
COc1c2c(c(OC)c(OC)c1OC)C[N+](C)(C)CC2	ZINC000040723943	174385934	/nfs/dbraw/zinc/38/59/34/174385934.db2.gz	RUBUUJRVMSYKOT-UHFFFAOYSA-N	1	0	282.360	1.854	1	5		CDBFRO
[O-][N@@+]12CCC[C@@H]3[C@@H](CCCCO)[NH2+]C[C@H](CCC1)[C@@H]32	ZINC000299811229	717180604	/nfs/dbraw/zinc/18/06/04/717180604.db2.gz	SIGQXPZEQRBTMS-SOXILONMSA-N	1	0	268.401	1.624	1	5		CDBFRO
CC(C)(C1=CN(CC[N+](C)(C)C)NN1)N(Cl)Cl	ZINC000043022916	174945379	/nfs/dbraw/zinc/94/53/79/174945379.db2.gz	XKFPDIFJEZBPLO-UHFFFAOYSA-N	1	0	283.227	1.247	1	5		CDBFRO
C[N+]1(CN2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)CCCCC1	ZINC000000510471	169659168	/nfs/dbraw/zinc/65/91/68/169659168.db2.gz	KACLEKGODJDZPY-LVEBTZEWSA-N	1	0	275.372	1.382	1	5		CDBFRO
O=[P@@]1(N2CC[N+]3(CC2)CCCCCC3)NCCCO1	ZINC000034874731	717124834	/nfs/dbraw/zinc/12/48/34/717124834.db2.gz	HTHQRZSJSGFUQM-IBGZPJMESA-N	1	0	288.352	1.811	1	5		CDBFRO
O=[P@]1(N2CC[N+]3(CCCCC3)CC2)NCCCO1	ZINC000040567119	174337919	/nfs/dbraw/zinc/33/79/19/174337919.db2.gz	NITWNUUMCKZLIE-GOSISDBHSA-N	1	0	274.325	1.421	1	5		CDBFRO
C[N+]1(COC(=O)Cc2ccccc2)CCOCC1	ZINC000027546982	717114471	/nfs/dbraw/zinc/11/44/71/717114471.db2.gz	KZUWBLPMDXVKJW-UHFFFAOYSA-N	1	0	250.318	1.207	1	5		CDBFRO
O=C(CCN1CC[N+]2(CCCC2)CC1)c1ccc(O)cc1	ZINC000029326167	717118287	/nfs/dbraw/zinc/11/82/87/717118287.db2.gz	XNDXFEMEIXDLMC-UHFFFAOYSA-O	1	0	289.399	1.891	1	5		CDBFRO
C[N+]1(Cc2ccc(C(=O)NCCO)cc2)CCCCC1	ZINC000006519740	560205954	/nfs/dbraw/zinc/20/59/54/560205954.db2.gz	ICCNPEHLFRGOTO-UHFFFAOYSA-O	1	0	277.388	1.539	1	5	in-vitro	CDBFRO
C[N+]12CCC(CC1)[C@]1(CC(Br)=NO1)C2	ZINC000073167912	717134450	/nfs/dbraw/zinc/13/44/50/717134450.db2.gz	IUBWVHSQEZBVCO-SLYADPJGSA-N	1	0	260.155	1.724	1	5		CDBFRO
[NH3+]CCCn1c2ccc([N+](=O)[O-])cc2[nH]c1=S	ZINC000072105108	176316023	/nfs/dbraw/zinc/31/60/23/176316023.db2.gz	RNVFGQSFUYPLFH-UHFFFAOYSA-N	1	0	252.299	1.582	1	5		CDBFRO
COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CSC(N)=[NH2+]	ZINC000095562013	185009304	/nfs/dbraw/zinc/00/93/04/185009304.db2.gz	QHEYEMSNIXVAHE-RMKNXTFCSA-N	1	0	295.320	1.778	1	5		CDBFRO
C[N+]1(C)[C@@H]2CC[C@H]1CN(c1ccc(Cl)nn1)C2	ZINC000013491006	717108751	/nfs/dbraw/zinc/10/87/51/717108751.db2.gz	MGZNETSEHHDTHO-AOOOYVTPSA-N	1	0	253.757	1.557	1	5		CDBFRO
CC[C@H](C)C(=O)OC[N+]12CCC(CC1)[C@@H](OC(C)=O)C2	ZINC000027546642	171520386	/nfs/dbraw/zinc/52/03/86/171520386.db2.gz	MDCZVPXDTGFUJV-KVZZJJJUSA-N	1	0	284.376	1.705	1	5		CDBFRO
O=c1cc2c3c4c(cc[n+]3CCC2)c2cc(O)ccc2n41	ZINC000045339093	175361297	/nfs/dbraw/zinc/36/12/97/175361297.db2.gz	TZDVCUDVOZPAPT-UHFFFAOYSA-O	1	0	277.303	1.983	1	5	in-vivo	CDBFRO
CCCCOc1nsnc1OCC[N+](C)(C)C	ZINC000013777509	717109182	/nfs/dbraw/zinc/10/91/82/717109182.db2.gz	MZNRMEAZCCEEHV-UHFFFAOYSA-N	1	0	260.383	1.802	1	5		CDBFRO
COc1ccc(/C=C/C(=O)OCC[N+](C)(C)C)cc1O	ZINC000013536477	717108439	/nfs/dbraw/zinc/10/84/39/717108439.db2.gz	UHJZITVWXGMYKV-SOFGYWHQSA-O	1	0	280.344	1.663	1	5		CDBFRO
CN1C[C@H](CC[N+](C)(C)C)Oc2ncccc2C1=S	ZINC000026287808	717113853	/nfs/dbraw/zinc/11/38/53/717113853.db2.gz	ZTVDGWCELNARMZ-NSHDSACASA-N	1	0	280.417	1.546	1	5		CDBFRO
C[n+]1c2ccccc2c(C[NH2+]CC(=O)[O-])c2ccccc21	ZINC000005883679	170149774	/nfs/dbraw/zinc/14/97/74/170149774.db2.gz	DUVCKNCQNBTZFK-UHFFFAOYSA-O	1	0	281.335	1.992	1	5		CDBFRO
COc1ccc(C(=O)OCC[N+](C)(C)C)cc1OC	ZINC000013387626	170547696	/nfs/dbraw/zinc/54/76/96/170547696.db2.gz	IXSHJXHXZYUCPK-UHFFFAOYSA-N	1	0	268.333	1.567	1	5	endogenous,in-man	CDBFRO
Cn1cc([N+](=O)[O-])cc1-c1nnc([C@@H]2CCC[NH2+]C2)o1	ZINC000103287110	185826187	/nfs/dbraw/zinc/82/61/87/185826187.db2.gz	DGKKOUQYGMAQNF-MRVPVSSYSA-N	1	0	277.284	1.450	1	5		CDBFRO
CC[C@@H](C)C(=O)OC[N+]12CCC(CC1)[C@H](OC(C)=O)C2	ZINC000027546646	717114645	/nfs/dbraw/zinc/11/46/45/717114645.db2.gz	MDCZVPXDTGFUJV-ZGUAMFJESA-N	1	0	284.376	1.705	1	5		CDBFRO
CC1CC[N+]2(CC1)CCN([P@]1(=O)NCCCO1)CC2	ZINC000040566860	174337789	/nfs/dbraw/zinc/33/77/89/174337789.db2.gz	IGHUBVYGUILMEH-IBGZPJMESA-N	1	0	288.352	1.667	1	5		CDBFRO
CC1(C)C(=O)N(CCC[N+](C)(C)C)C(C)(C)N1Cl	ZINC000071341054	176130550	/nfs/dbraw/zinc/13/05/50/176130550.db2.gz	KKRPRDFVGOSKGC-UHFFFAOYSA-N	1	0	276.832	1.895	1	5		CDBFRO
C[N+](C)(C)CCCNC(=O)c1ccc(CN=O)nc1	ZINC000169691952	717157098	/nfs/dbraw/zinc/15/70/98/717157098.db2.gz	BYRSYXOAIKWALX-UHFFFAOYSA-O	1	0	265.337	1.174	1	5		CDBFRO
CC[N+]1(CC)CCN(c2ccc(C(N)=O)cc2)CC1	ZINC000653805843	717187863	/nfs/dbraw/zinc/18/78/63/717187863.db2.gz	SVNUAEYHTWHQEH-UHFFFAOYSA-O	1	0	262.377	1.462	1	5		CDBFRO
CCN(CC)c1ccc(N2CC(=O)[O+]=N2)cc1[N+](=O)[O-]	ZINC000005500358	170105004	/nfs/dbraw/zinc/10/50/04/170105004.db2.gz	ZXEGRBZGAJLPGN-UHFFFAOYSA-O	1	0	279.276	1.411	1	5		CDBFRO
C[NH2+]CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000005996339	170166156	/nfs/dbraw/zinc/16/61/56/170166156.db2.gz	XLZNFXCHMYAZQQ-UHFFFAOYSA-N	1	0	299.286	1.563	1	5		CDBFRO
COC(=O)[C@@H](C[NH2+]C(C)C)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000027854932	171534405	/nfs/dbraw/zinc/53/44/05/171534405.db2.gz	KBHPMEZLRSTROB-QWHCGFSZSA-N	1	0	296.323	1.415	1	5		CDBFRO
CC1=C[C@@H](C)[C@@H]2C(=O)N(CCC[N+](C)(C)C)C(=O)[C@@H]2C1	ZINC000101138419	278505627	/nfs/dbraw/zinc/50/56/27/278505627.db2.gz	GOEBHGSAJXXUNJ-MCIONIFRSA-N	1	0	279.404	1.670	1	5		CDBFRO
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)[C@@H]1N2C	ZINC000013605097	717108682	/nfs/dbraw/zinc/10/86/82/717108682.db2.gz	HVEHGQRVGLFZTA-HOCLYGCPSA-O	1	0	290.387	1.919	1	5		CDBFRO
[O-][N@+]12CCC[C@@H]3[C@@H](CCCCO)[NH2+]C[C@H](CCC1)[C@@H]32	ZINC000299811228	717180560	/nfs/dbraw/zinc/18/05/60/717180560.db2.gz	SIGQXPZEQRBTMS-CLBVLKOUSA-N	1	0	268.401	1.624	1	5		CDBFRO
COC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCC[NH2+]1	ZINC000038878596	174158820	/nfs/dbraw/zinc/15/88/20/174158820.db2.gz	BLBRFFAJTBEQKE-CHWSQXEVSA-N	1	0	278.308	1.994	1	5		CDBFRO
C[N+](C)(C)CCOC(=O)Nc1ccnc(Cl)c1	ZINC000028977283	717116177	/nfs/dbraw/zinc/11/61/77/717116177.db2.gz	MMUUEWOLZNCGCU-UHFFFAOYSA-O	1	0	258.729	1.990	1	5		CDBFRO
C[C@H]1C[N+]2(CCN(CCc3ccccn3)CC2)C[C@H](C)O1	ZINC000028961788	717116313	/nfs/dbraw/zinc/11/63/13/717116313.db2.gz	KAEZDPJVXFLLFN-HOTGVXAUSA-N	1	0	290.431	1.564	1	5		CDBFRO
Cc1cc([N+](=O)[O-])cc(C)c1O[C@H](C)C1=[NH+]CCN1	ZINC000027705550	171529177	/nfs/dbraw/zinc/52/91/77/171529177.db2.gz	VGHCABTWMVOSPZ-SNVBAGLBSA-N	1	0	263.297	1.981	1	5		CDBFRO
C[NH2+]CCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c32)C1=O	ZINC000005996341	170165977	/nfs/dbraw/zinc/16/59/77/170165977.db2.gz	RZMOXJOZNRYDOD-UHFFFAOYSA-N	1	0	299.286	1.563	1	5		CDBFRO
C[NH2+]CCOCCn1nc(OC)c2cc([N+](=O)[O-])ccc21	ZINC000103254356	185821835	/nfs/dbraw/zinc/82/18/35/185821835.db2.gz	HXXLHGLOHDFIOP-UHFFFAOYSA-N	1	0	294.311	1.189	1	5		CDBFRO
CC[N+]1(CC)CCN(c2cccc(C(N)=O)c2)CC1	ZINC000653792999	717187910	/nfs/dbraw/zinc/18/79/10/717187910.db2.gz	YZSMOUMNZMLSDI-UHFFFAOYSA-O	1	0	262.377	1.462	1	5		CDBFRO
COc1nn(CC[NH+](C)C)c2ccc([N+](=O)[O-])cc21	ZINC000045339785	175361353	/nfs/dbraw/zinc/36/13/53/175361353.db2.gz	QIYRBCFMSYUGGJ-UHFFFAOYSA-N	1	0	264.285	1.515	1	5		CDBFRO
CC[C@@H](C)C(=O)OC[N+]12CCC(CC1)[C@@H](OC(C)=O)C2	ZINC000027546638	171520408	/nfs/dbraw/zinc/52/04/08/171520408.db2.gz	MDCZVPXDTGFUJV-KJGRBHLASA-N	1	0	284.376	1.705	1	5		CDBFRO
[NH3+]CCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12	ZINC000034142917	171832813	/nfs/dbraw/zinc/83/28/13/171832813.db2.gz	PCRRXEOJEQLPFV-UHFFFAOYSA-N	1	0	298.302	1.960	1	5		CDBFRO
Cc1ccc(CS(=O)(=O)CC[N+](C)(C)C)cc1	ZINC000103249140	717146544	/nfs/dbraw/zinc/14/65/44/717146544.db2.gz	ZRFBIEIQSFJVIO-UHFFFAOYSA-N	1	0	256.391	1.616	1	5		CDBFRO
C[N+](C)(C)CCNc1c(=O)c(=O)c1NCc1ccccc1	ZINC000103244126	717146582	/nfs/dbraw/zinc/14/65/82/717146582.db2.gz	AKCLRNYDAAYHRC-UHFFFAOYSA-O	1	0	288.371	1.013	1	5		CDBFRO
c1ccc2c(c1)n[n+]1c3ccc4nonc4c3[nH]n21	ZINC000031871950	171652504	/nfs/dbraw/zinc/65/25/04/171652504.db2.gz	ROFBGVIBFMGXHQ-UHFFFAOYSA-N	1	0	251.229	1.091	1	5		CDBFRO
COc1cc(/C=C\C(=O)OCC[N+](C)(C)C)ccc1O	ZINC000013387628	717107727	/nfs/dbraw/zinc/10/77/27/717107727.db2.gz	XHSNXOZZHHJDDX-UHFFFAOYSA-O	1	0	280.344	1.663	1	5	endogenous,in-man	CDBFRO
CC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	ZINC000026984596	717114003	/nfs/dbraw/zinc/11/40/03/717114003.db2.gz	FUDRUVNKWJTUTE-UHFFFAOYSA-N	1	0	261.345	1.769	1	5		CDBFRO
C[N+]12CCC(CC1)[C@H](c1ccc(N3CCOCC3)nc1)C2	ZINC000045299120	717129796	/nfs/dbraw/zinc/12/97/96/717129796.db2.gz	ITBZZOUQIBTSHT-CZDRUDQFSA-N	1	0	288.415	1.872	1	5		CDBFRO
O=[P@]1(N2CC[N+]3(CC2)CCCCCC3)NCCCO1	ZINC000034874730	717124623	/nfs/dbraw/zinc/12/46/23/717124623.db2.gz	HTHQRZSJSGFUQM-LJQANCHMSA-N	1	0	288.352	1.811	1	5		CDBFRO
C[N+]1(C)C[C@H]2CN(c3ccc(Cl)nc3)C[C@H]2C1	ZINC000040975338	174443854	/nfs/dbraw/zinc/44/38/54/174443854.db2.gz	PEMZEWBBCPYBQL-PHIMTYICSA-N	1	0	252.769	1.877	1	5		CDBFRO
O=c1[nH]c2ccc(N3C[C@H]4C[C@@H]3C[NH2+]4)nc2c2ccccc12	ZINC000053246923	581101213	/nfs/dbraw/zinc/10/12/13/581101213.db2.gz	RVGWPUZNSHYBHH-GHMZBOCLSA-N	1	0	292.342	1.627	1	5		CDBFRO