smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CC[NH+](C)CC3)cc2)c(=O)c1=O	ZINC000033272782	519265481	/nfs/dbraw/zinc/26/54/81/519265481.db2.gz	NUKIVKTZGPCZFM-UHFFFAOYSA-N	1	0	461.566	1.375	50	30		JDEARO
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CC[NH+](CC)CC3)cc2)c(=O)c1=O	ZINC000033272778	519265686	/nfs/dbraw/zinc/26/56/86/519265686.db2.gz	ZMUCRHZWUOFZJV-UHFFFAOYSA-N	1	0	475.593	1.765	50	30		JDEARO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CC[NH+](C)C	ZINC000020442021	521755951	/nfs/dbraw/zinc/75/59/51/521755951.db2.gz	ZLYKZRUKWAWILB-VWLOTQADSA-N	1	0	463.490	1.728	50	30		JDEARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CC[NH+](C)CC3)ccc21	ZINC000022735074	523920572	/nfs/dbraw/zinc/92/05/72/523920572.db2.gz	GEHBFSSBJARATF-XMMPIXPASA-N	1	0	460.582	1.984	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1	ZINC000009041422	524054345	/nfs/dbraw/zinc/05/43/45/524054345.db2.gz	WGYHPEBCSQQCSR-WOOAAIBNSA-N	1	0	461.540	1.903	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1	ZINC000009007812	554861278	/nfs/dbraw/zinc/86/12/78/554861278.db2.gz	CPHIWQIJFGGEPQ-YDJIHCHBSA-N	1	0	472.567	1.705	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1	ZINC000019928293	555543630	/nfs/dbraw/zinc/54/36/30/555543630.db2.gz	LLPKRDKEPXKOJT-FQEVSTJZSA-N	1	0	472.567	1.862	50	30		JDEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1	ZINC000025180683	556202938	/nfs/dbraw/zinc/20/29/38/556202938.db2.gz	XUOJPGWRSJNQCS-FQEVSTJZSA-N	1	0	454.479	1.642	50	30		JDEARO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000032786213	556493983	/nfs/dbraw/zinc/49/39/83/556493983.db2.gz	HHJTWTPUPVQKNA-LMQGQPLNSA-N	1	0	461.640	1.748	50	30		JDEARO
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](NC[C@@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000034016620	563111770	/nfs/dbraw/zinc/11/17/70/563111770.db2.gz	QISLMXIYRQCLIR-FUMNGEBKSA-N	1	0	470.705	1.381	50	30	investigational	JDEARO
C=C[C@@](C)(O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1	ZINC000034677898	569642328	/nfs/dbraw/zinc/64/23/28/569642328.db2.gz	RGQARZGQJVFDOE-XMMPIXPASA-N	1	0	457.550	1.831	50	30		JDEARO
C=CCN1C2=C(C(=O)N(CC(=O)NC3CC[NH+](C)CC3)C2)[C@H](c2ccccc2Cl)NC1=O	ZINC000034791898	569660436	/nfs/dbraw/zinc/66/04/36/569660436.db2.gz	OZLOFYCDJSIOPN-NRFANRHFSA-N	1	0	457.962	1.899	50	30		JDEARO
C=CCOC[C@H](O)C[N@H+](CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036249786	569758145	/nfs/dbraw/zinc/75/81/45/569758145.db2.gz	YYWGMTFGSUUVAD-HSZRJFAPSA-N	1	0	486.613	1.876	50	30		JDEARO
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)C1=O	ZINC000021405725	195300989	/nfs/dbraw/zinc/30/09/89/195300989.db2.gz	YBHZMIZHQRUWSR-SANMLTNESA-N	1	0	474.565	1.954	50	30		JDEARO
CC#CCn1c(N2CCC[C@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	ZINC000059031486	195387119	/nfs/dbraw/zinc/38/71/19/195387119.db2.gz	LTXREWYXXSTFRX-KRWDZBQOSA-N	1	0	472.553	1.147	50	30	in-vitro	JDEARO
C[P+](c1ccc(N2CCOCC2)cc1N1CCOCC1)(N1CCOCC1)N1CCOCC1	ZINC000015772205	525359621	/nfs/dbraw/zinc/35/96/21/525359621.db2.gz	LSLBQDAFOHEAJN-UHFFFAOYSA-N	1	0	465.555	1.127	50	30		JDEARO
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1	ZINC000013120999	556335610	/nfs/dbraw/zinc/33/56/10/556335610.db2.gz	MGUWZZOFOCKPJE-UHFFFAOYSA-N	1	0	489.642	1.016	50	30		JDEARO
C=CCOC[C@@H](O)CN1CCO[C@H](C[N@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000034691617	569646069	/nfs/dbraw/zinc/64/60/69/569646069.db2.gz	ONZXTMHZOMBZQE-LADGPHEKSA-N	1	0	461.603	1.036	50	30		JDEARO
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CC[NH+](C)C	ZINC000102604882	130221989	/nfs/dbraw/zinc/22/19/89/130221989.db2.gz	TWYIRVSINIJILK-CESHLQFJSA-N	1	0	477.517	1.962	50	30		JDEARO
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CC[NH+](C)C	ZINC000102604876	130221999	/nfs/dbraw/zinc/22/19/99/130221999.db2.gz	TWYIRVSINIJILK-KEXKVVAXSA-N	1	0	477.517	1.962	50	30		JDEARO
C=CCn1c2ccccc2n(CC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c(=O)c1=O	ZINC000033268748	519264277	/nfs/dbraw/zinc/26/42/77/519264277.db2.gz	CICNGRROFXTRRV-UHFFFAOYSA-N	1	0	475.593	1.673	50	30		JDEARO
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)c(=O)c1=O	ZINC000033272772	519265348	/nfs/dbraw/zinc/26/53/48/519265348.db2.gz	HEZHMPRIGYPFSM-UHFFFAOYSA-N	1	0	475.593	1.765	50	30		JDEARO
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000004099177	519388611	/nfs/dbraw/zinc/38/86/11/519388611.db2.gz	DBKWAMISRGINGJ-BZSNNMDCSA-N	1	0	484.642	1.404	50	30	in-vitro	JDEARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CC[NH+](C)CC3)ccc21	ZINC000022735072	523917989	/nfs/dbraw/zinc/91/79/89/523917989.db2.gz	GEHBFSSBJARATF-DEOSSOPVSA-N	1	0	460.582	1.984	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1	ZINC000009271289	524054208	/nfs/dbraw/zinc/05/42/08/524054208.db2.gz	XQBNGSDZULEIAF-NHFXJNLRSA-N	1	0	472.567	1.705	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1	ZINC000009271288	524054333	/nfs/dbraw/zinc/05/43/33/524054333.db2.gz	XQBNGSDZULEIAF-YDJIHCHBSA-N	1	0	472.567	1.705	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1	ZINC000019928269	555543605	/nfs/dbraw/zinc/54/36/05/555543605.db2.gz	HNAYDMFVKLJCQZ-LJQANCHMSA-N	1	0	458.540	1.472	50	30		JDEARO
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1	ZINC000025180693	556203003	/nfs/dbraw/zinc/20/30/03/556203003.db2.gz	XUOJPGWRSJNQCS-HXUWFJFHSA-N	1	0	454.479	1.642	50	30		JDEARO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677689	569641920	/nfs/dbraw/zinc/64/19/20/569641920.db2.gz	PQSKJMKNTZWTNP-LEWJYISDSA-N	1	0	475.634	1.840	50	30		JDEARO
N#Cc1ccc(OC[C@@H](O)CN2CCC[N@H+](C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1	ZINC000035288740	569679599	/nfs/dbraw/zinc/67/95/99/569679599.db2.gz	FLALNRLPEWMFFV-GOTSBHOMSA-N	1	0	450.539	1.617	50	30		JDEARO
N#Cc1ccccc1N1CCN(Cc2cc(=O)[nH]c(N3CC[NH+](Cc4ccccc4O)CC3)n2)CC1	ZINC000040386573	569824320	/nfs/dbraw/zinc/82/43/20/569824320.db2.gz	AOTIFEOVJVYODR-UHFFFAOYSA-N	1	0	485.592	1.992	50	30		JDEARO
C=CCOC[C@H](O)CN1CCO[C@H](C[N@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000105038217	569851395	/nfs/dbraw/zinc/85/13/95/569851395.db2.gz	ONZXTMHZOMBZQE-ISKFKSNPSA-N	1	0	461.603	1.036	50	30		JDEARO
C[NH+](C)CCn1c(N)c(-c2nc3ccc(Br)cc3c(=O)[nH]2)c2nc(C#N)c(C#N)nc21	ZINC000001806045	194143946	/nfs/dbraw/zinc/14/39/46/194143946.db2.gz	NJRPELKARWZOGE-UHFFFAOYSA-N	1	0	478.314	1.984	50	30		JDEARO
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000102733005	130276655	/nfs/dbraw/zinc/27/66/55/130276655.db2.gz	QSKNUXNCAMCUQO-JBCNATCCSA-N	1	0	487.578	1.929	50	30		JDEARO
C=CCn1c(=O)c(=O)n(CC(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c2ccccc21	ZINC000033268746	519152924	/nfs/dbraw/zinc/15/29/24/519152924.db2.gz	CFBKXHJODBTUQK-UHFFFAOYSA-N	1	0	479.556	1.817	50	30		JDEARO
CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)cc1	ZINC000020995116	519329846	/nfs/dbraw/zinc/32/98/46/519329846.db2.gz	CFYNLDRNJKQPFU-UHFFFAOYSA-N	1	0	477.605	1.954	50	30		JDEARO
CC(=O)Nc1ccc(S(=O)(=O)NC2=C([n+]3ccn(C)c3)C(=O)c3ccccc3C2=O)cc1	ZINC000006055918	519731056	/nfs/dbraw/zinc/73/10/56/519731056.db2.gz	DBCAVCSMMVDIQU-UHFFFAOYSA-O	1	0	451.484	1.497	50	30		JDEARO
CC[NH+]1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cn2)CC1	ZINC000036392548	521697498	/nfs/dbraw/zinc/69/74/98/521697498.db2.gz	HNQPSVYOAMYXCZ-UHFFFAOYSA-N	1	0	456.572	1.345	50	30		JDEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1	ZINC000012468829	521754942	/nfs/dbraw/zinc/75/49/42/521754942.db2.gz	BHHXWUXPCDUBHQ-JOCHJYFZSA-N	1	0	499.589	1.847	50	30		JDEARO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000008218159	554564342	/nfs/dbraw/zinc/56/43/42/554564342.db2.gz	HHJTWTPUPVQKNA-JIAPQYILSA-N	1	0	461.640	1.748	50	30	endogenous,in-man	JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1	ZINC000009007813	554861118	/nfs/dbraw/zinc/86/11/18/554861118.db2.gz	CPHIWQIJFGGEPQ-NHFXJNLRSA-N	1	0	472.567	1.705	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1	ZINC000019928266	555543626	/nfs/dbraw/zinc/54/36/26/555543626.db2.gz	HNAYDMFVKLJCQZ-IBGZPJMESA-N	1	0	458.540	1.472	50	30		JDEARO
N#Cc1ccc(OC[C@H](O)CN2CCC[N@H+](C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1	ZINC000022919093	555972732	/nfs/dbraw/zinc/97/27/32/555972732.db2.gz	FLALNRLPEWMFFV-DHIUTWEWSA-N	1	0	450.539	1.617	50	30		JDEARO
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)cc1	ZINC000023718516	556085331	/nfs/dbraw/zinc/08/53/31/556085331.db2.gz	NDIUASTWKHFGGY-UHFFFAOYSA-N	1	0	489.642	1.016	50	30		JDEARO
Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC(C(=O)NCc4ccccc4)CC3)CC2)o1	ZINC000031583197	556399876	/nfs/dbraw/zinc/39/98/76/556399876.db2.gz	GERBYKSOWPMYNT-UHFFFAOYSA-N	1	0	450.543	1.532	50	30		JDEARO
C=CCOC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036249787	569758161	/nfs/dbraw/zinc/75/81/61/569758161.db2.gz	YYWGMTFGSUUVAD-QHCPKHFHSA-N	1	0	486.613	1.876	50	30		JDEARO
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)CC1	ZINC000012900035	195177150	/nfs/dbraw/zinc/17/71/50/195177150.db2.gz	UCXHBGPIGLEFQX-JOCHJYFZSA-N	1	0	467.595	1.255	50	30		JDEARO
C=CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)c(=O)c1=O	ZINC000033268751	519264187	/nfs/dbraw/zinc/26/41/87/519264187.db2.gz	YGRYPGHRSRIFII-UHFFFAOYSA-N	1	0	461.566	1.678	50	30		JDEARO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CC[NH+](C)C	ZINC000020442026	521754232	/nfs/dbraw/zinc/75/42/32/521754232.db2.gz	ZLYKZRUKWAWILB-RUZDIDTESA-N	1	0	463.490	1.728	50	30		JDEARO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000008217367	554564327	/nfs/dbraw/zinc/56/43/27/554564327.db2.gz	HHJTWTPUPVQKNA-PIIMIWFASA-N	1	0	461.640	1.748	50	30	endogenous,in-man	JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1	ZINC000019883385	555527567	/nfs/dbraw/zinc/52/75/67/555527567.db2.gz	BTMVONQNKRIBIB-HXUWFJFHSA-N	1	0	472.567	1.862	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1	ZINC000019883383	555527755	/nfs/dbraw/zinc/52/77/55/555527755.db2.gz	BTMVONQNKRIBIB-FQEVSTJZSA-N	1	0	472.567	1.862	50	30		JDEARO
CC[NH+]1CCN(c2c(/C=C3\SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1	ZINC000011614265	555790376	/nfs/dbraw/zinc/79/03/76/555790376.db2.gz	WWSLXPRGQHDPJX-AQTBWJFISA-N	1	0	475.640	1.945	50	30		JDEARO
COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2	ZINC000014535293	555824281	/nfs/dbraw/zinc/82/42/81/555824281.db2.gz	XRDYQTSQTYLCCT-UHFFFAOYSA-N	1	0	471.554	1.227	50	30		JDEARO
C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@@H](O)COc1ccc(C#N)cc1	ZINC000022919154	555972895	/nfs/dbraw/zinc/97/28/95/555972895.db2.gz	ROBAEYDFGCNVDQ-UEVCKROQSA-N	1	0	450.539	1.616	50	30		JDEARO
N#Cc1ccc(NC(=O)CC[NH+]2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1	ZINC000026342873	556252373	/nfs/dbraw/zinc/25/23/73/556252373.db2.gz	GWOQUQIVYLYQFF-UHFFFAOYSA-N	1	0	484.582	1.125	50	30		JDEARO
CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+]	ZINC000031970751	556412279	/nfs/dbraw/zinc/41/22/79/556412279.db2.gz	DBKWAMISRGINGJ-KURKYZTESA-N	1	0	484.642	1.194	50	30	in-vitro	JDEARO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677688	569641865	/nfs/dbraw/zinc/64/18/65/569641865.db2.gz	PQSKJMKNTZWTNP-NHCUHLMSSA-N	1	0	475.634	1.840	50	30		JDEARO
C=C[C@](C)(O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1	ZINC000034677897	569642298	/nfs/dbraw/zinc/64/22/98/569642298.db2.gz	RGQARZGQJVFDOE-DEOSSOPVSA-N	1	0	457.550	1.831	50	30		JDEARO
C=CCOC[C@@H](O)CN1CCO[C@@H](C[N@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000034691618	569646064	/nfs/dbraw/zinc/64/60/64/569646064.db2.gz	ONZXTMHZOMBZQE-UPVQGACJSA-N	1	0	461.603	1.036	50	30		JDEARO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000079926033	569707753	/nfs/dbraw/zinc/70/77/53/569707753.db2.gz	HHJTWTPUPVQKNA-CKCPPWIJSA-N	1	0	461.640	1.748	50	30		JDEARO
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)CC1	ZINC000012900042	195177011	/nfs/dbraw/zinc/17/70/11/195177011.db2.gz	UCXHBGPIGLEFQX-QFIPXVFZSA-N	1	0	467.595	1.255	50	30		JDEARO
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)C1=O	ZINC000021405730	195300914	/nfs/dbraw/zinc/30/09/14/195300914.db2.gz	YBHZMIZHQRUWSR-AREMUKBSSA-N	1	0	474.565	1.954	50	30		JDEARO
C=CCn1c2ccccc2n(CC(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)c(=O)c1=O	ZINC000033268749	519264337	/nfs/dbraw/zinc/26/43/37/519264337.db2.gz	KJXQDECMYHEYPJ-UHFFFAOYSA-N	1	0	467.614	1.806	50	30		JDEARO
C=CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c(=O)c1=O	ZINC000033268735	519264444	/nfs/dbraw/zinc/26/44/44/519264444.db2.gz	QVUVAWDTEGGTNY-UHFFFAOYSA-N	1	0	491.592	1.686	50	30		JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1	ZINC000009041417	524054157	/nfs/dbraw/zinc/05/41/57/524054157.db2.gz	WGYHPEBCSQQCSR-LFVOPCPISA-N	1	0	461.540	1.903	50	30		JDEARO
C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1	ZINC000022806333	524973357	/nfs/dbraw/zinc/97/33/57/524973357.db2.gz	ROBAEYDFGCNVDQ-OIBXWCBGSA-N	1	0	450.539	1.616	50	30		JDEARO
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)NCC[NH+](C)C)CC3)c(=O)oc2c1C	ZINC000008879806	554775397	/nfs/dbraw/zinc/77/53/97/554775397.db2.gz	GPGCUNPBWKZYNG-UHFFFAOYSA-N	1	0	498.624	1.729	50	30	biogenic	JDEARO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677691	569641885	/nfs/dbraw/zinc/64/18/85/569641885.db2.gz	PQSKJMKNTZWTNP-SFTDATJTSA-N	1	0	475.634	1.840	50	30		JDEARO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	ZINC000003820029	194361886	/nfs/dbraw/zinc/36/18/86/194361886.db2.gz	LTXREWYXXSTFRX-QGZVFWFLSA-N	1	0	472.553	1.147	50	30	fda	JDEARO
CCOCCC[NH+]=C(NCCS(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1)NCc1ccc(OC)cc1	ZINC000058366345	195378458	/nfs/dbraw/zinc/37/84/58/195378458.db2.gz	CWSPWDDJDUGDNB-KDURUIRLSA-N	1	0	470.636	1.596	50	30		JDEARO
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1	ZINC000012468821	521754763	/nfs/dbraw/zinc/75/47/63/521754763.db2.gz	BHHXWUXPCDUBHQ-QFIPXVFZSA-N	1	0	499.589	1.847	50	30		JDEARO
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000014201889	555733574	/nfs/dbraw/zinc/73/35/74/555733574.db2.gz	KUGJVBXEJBKSMH-UHFFFAOYSA-N	1	0	469.567	1.529	50	30		JDEARO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677690	569642004	/nfs/dbraw/zinc/64/20/04/569642004.db2.gz	PQSKJMKNTZWTNP-RTWAWAEBSA-N	1	0	475.634	1.840	50	30		JDEARO
C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1	ZINC000103270312	569834112	/nfs/dbraw/zinc/83/41/12/569834112.db2.gz	ROBAEYDFGCNVDQ-PTUXOGIPSA-N	1	0	450.539	1.616	50	30		JDEARO
C=CCOC[C@H](O)CN1CCO[C@@H](C[N@H+]2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000169681973	569870886	/nfs/dbraw/zinc/87/08/86/569870886.db2.gz	ONZXTMHZOMBZQE-VWNXMTODSA-N	1	0	461.603	1.036	50	30		JDEARO
CCOCCC[NH+]=C(NCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1)NCc1ccc(OC)cc1	ZINC000058366348	195378542	/nfs/dbraw/zinc/37/85/42/195378542.db2.gz	CWSPWDDJDUGDNB-OALUTQOASA-N	1	0	470.636	1.596	50	30		JDEARO
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000102733006	130276668	/nfs/dbraw/zinc/27/66/68/130276668.db2.gz	QSKNUXNCAMCUQO-MRJHHRETSA-N	1	0	487.578	1.929	50	30		JDEARO
CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000004099178	519244227	/nfs/dbraw/zinc/24/42/27/519244227.db2.gz	DBKWAMISRGINGJ-KSZLIROESA-N	1	0	484.642	1.404	50	30	in-vitro	JDEARO
CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)c1	ZINC000003212666	523489570	/nfs/dbraw/zinc/48/95/70/523489570.db2.gz	WJOYTEOPPOPLRU-UHFFFAOYSA-O	1	0	465.511	1.980	50	30		JDEARO
Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1CCCN1C=C(O)C(c2nc3ccccc3[nH]2)C1=[NH2+]	ZINC000003260650	527137543	/nfs/dbraw/zinc/13/75/43/527137543.db2.gz	TYXMTALRZQSPNV-UHFFFAOYSA-N	1	0	468.521	1.554	50	30		JDEARO
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)NCC[NH+](C)C)CC3)c(=O)oc2c1	ZINC000008764395	554664907	/nfs/dbraw/zinc/66/49/07/554664907.db2.gz	PXSHXWZAZALILO-UHFFFAOYSA-N	1	0	484.597	1.421	50	30	biogenic	JDEARO
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1	ZINC000019928296	555543549	/nfs/dbraw/zinc/54/35/49/555543549.db2.gz	LLPKRDKEPXKOJT-HXUWFJFHSA-N	1	0	472.567	1.862	50	30		JDEARO
N#Cc1ccc(OC[C@H](O)CN2CCC[N@H+](C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1	ZINC000022919099	555972826	/nfs/dbraw/zinc/97/28/26/555972826.db2.gz	FLALNRLPEWMFFV-ZRZAMGCNSA-N	1	0	450.539	1.617	50	30		JDEARO
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+]	ZINC000031970753	556412328	/nfs/dbraw/zinc/41/23/28/556412328.db2.gz	DBKWAMISRGINGJ-SQNIBIBYSA-N	1	0	484.642	1.194	50	30	in-vitro	JDEARO
C=CCN1C2=C(C(=O)N(CC(=O)NC3CC[NH+](C)CC3)C2)[C@@H](c2ccccc2Cl)NC1=O	ZINC000034791899	569660465	/nfs/dbraw/zinc/66/04/65/569660465.db2.gz	OZLOFYCDJSIOPN-OAQYLSRUSA-N	1	0	457.962	1.899	50	30		JDEARO
N#Cc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CCN(c3ccccc3)CC2)cc1	ZINC000035422067	569692636	/nfs/dbraw/zinc/69/26/36/569692636.db2.gz	IIWZSMUWNNLEIZ-UHFFFAOYSA-N	1	0	474.609	1.645	50	30		JDEARO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000072399878	569703629	/nfs/dbraw/zinc/70/36/29/569703629.db2.gz	HHJTWTPUPVQKNA-IYLZOHQVSA-N	1	0	461.640	1.748	50	30		JDEARO
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000079926039	569707752	/nfs/dbraw/zinc/70/77/52/569707752.db2.gz	HHJTWTPUPVQKNA-GOJGXGRZSA-N	1	0	461.640	1.748	50	30		JDEARO