smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)cc1	ZINC000012691222	195088491	/nfs/dbraw/zinc/08/84/91/195088491.db2.gz	GWGBQLNAFLVZSP-UHFFFAOYSA-N	1	2	496.589	2.032	50	30		JEEALO
COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1	ZINC000102738610	130283645	/nfs/dbraw/zinc/28/36/45/130283645.db2.gz	OPLXBRUCQITKMS-MRJHHRETSA-N	1	2	454.527	2.179	50	30		JEEALO
C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207212	518305367	/nfs/dbraw/zinc/30/53/67/518305367.db2.gz	GQZCHDWKKHXZDW-SFHVURJKSA-N	1	2	469.563	2.483	50	30		JEEALO
C#CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207212	518305369	/nfs/dbraw/zinc/30/53/69/518305369.db2.gz	GQZCHDWKKHXZDW-SFHVURJKSA-N	1	2	469.563	2.483	50	30		JEEALO
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCC[NH+]4CCOCC4)o3)cc2)CC1	ZINC000012421237	521029823	/nfs/dbraw/zinc/02/98/23/521029823.db2.gz	SBBFJYAPAVDDFI-UHFFFAOYSA-N	1	2	459.572	2.378	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)c1C	ZINC000004014601	524020749	/nfs/dbraw/zinc/02/07/49/524020749.db2.gz	FFWNUSOXFFMUCC-NRFANRHFSA-N	1	2	482.537	2.114	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(C)o2)c1C	ZINC000009065168	524020985	/nfs/dbraw/zinc/02/09/85/524020985.db2.gz	BMCOOMNDETWFBF-OBVHCKHUSA-N	1	2	485.537	2.464	50	30		JEEALO
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c1C#N	ZINC000033048864	524513774	/nfs/dbraw/zinc/51/37/74/524513774.db2.gz	FMVZFHUKJJNPQU-UHFFFAOYSA-N	1	2	470.533	2.333	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)cc1OC	ZINC000102710709	536562913	/nfs/dbraw/zinc/56/29/13/536562913.db2.gz	DNZMJSFXBMPFPO-HOGKFDNTSA-N	1	2	467.522	2.243	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1OC	ZINC000102510312	536563777	/nfs/dbraw/zinc/56/37/77/536563777.db2.gz	CCCYCHHHIHVGQS-HOGKFDNTSA-N	1	2	467.522	2.243	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1	ZINC000008835853	554735412	/nfs/dbraw/zinc/73/54/12/554735412.db2.gz	JGLNMHWURNEGAY-QFIPXVFZSA-N	1	2	461.522	2.338	50	30		JEEALO
N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	ZINC000013164632	555365815	/nfs/dbraw/zinc/36/58/15/555365815.db2.gz	LKKXOVHWSFGKOO-KRWDZBQOSA-N	1	2	485.484	2.203	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1	ZINC000013693074	555588032	/nfs/dbraw/zinc/58/80/32/555588032.db2.gz	YXPAVCOHUIJPHY-OAQYLSRUSA-N	1	2	456.518	2.477	50	30		JEEALO
C[NH+]1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1	ZINC000020264129	555746490	/nfs/dbraw/zinc/74/64/90/555746490.db2.gz	YWUKSSZIVDSUCE-UHFFFAOYSA-N	1	2	490.379	2.266	50	30		JEEALO
C=CCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1	ZINC000012784551	556112291	/nfs/dbraw/zinc/11/22/91/556112291.db2.gz	WOTGRZAQYUTWQH-SFHVURJKSA-N	1	2	460.625	2.371	50	30		JEEALO
C=C(C)Cn1c(N2CC[NH+](Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000056952581	569593242	/nfs/dbraw/zinc/59/32/42/569593242.db2.gz	ITFPCGJMJDFSOT-UHFFFAOYSA-N	1	2	473.375	2.084	50	30		JEEALO
C=CCNc1nnc(Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])s1	ZINC000036384751	569774003	/nfs/dbraw/zinc/77/40/03/569774003.db2.gz	UUWAYYMWWFRCCB-UHFFFAOYSA-N	1	2	456.575	2.132	50	30		JEEALO
COc1ccc(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)c(OC)c1OC	ZINC000037857548	569799443	/nfs/dbraw/zinc/79/94/43/569799443.db2.gz	ZATPSMLFEYXUEQ-KGENOOAVSA-N	1	2	484.549	2.453	50	30		JEEALO
COc1cccc(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)c1OC	ZINC000037857496	569799454	/nfs/dbraw/zinc/79/94/54/569799454.db2.gz	KWBGIPBEPLFIIQ-KGENOOAVSA-N	1	2	454.523	2.444	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101490070	569799699	/nfs/dbraw/zinc/79/96/99/569799699.db2.gz	BIEDCAJMZLHPNA-VAYKLRKYSA-N	1	2	459.549	2.397	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)cc1OC	ZINC000102873185	569826014	/nfs/dbraw/zinc/82/60/14/569826014.db2.gz	GKQKCDBZFAWSIF-HOGKFDNTSA-N	1	2	467.522	2.243	50	30		JEEALO
CCOc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1	ZINC000046135100	569845061	/nfs/dbraw/zinc/84/50/61/569845061.db2.gz	UZQCLKXCAZYRFB-UHFFFAOYSA-N	1	2	454.527	2.387	50	30		JEEALO
C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O	ZINC000012687104	195086391	/nfs/dbraw/zinc/08/63/91/195086391.db2.gz	RBJVSBWYQBJPGU-IQGLISFBSA-N	1	2	451.571	2.339	50	30		JEEALO
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1	ZINC000102738371	130283549	/nfs/dbraw/zinc/28/35/49/130283549.db2.gz	WJRYOABEYJFJJB-MRJHHRETSA-N	1	2	455.486	2.373	50	30		JEEALO
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1	ZINC000102742722	130286159	/nfs/dbraw/zinc/28/61/59/130286159.db2.gz	ZCZZNXYFPUZARS-JBCNATCCSA-N	1	2	455.486	2.373	50	30		JEEALO
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1	ZINC000102750280	130289656	/nfs/dbraw/zinc/28/96/56/130289656.db2.gz	UFZMIUQOUSPVDK-JBCNATCCSA-N	1	2	455.486	2.373	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000102884130	130365119	/nfs/dbraw/zinc/36/51/19/130365119.db2.gz	SHAJBJMKHOKTMN-ZHHPLPSFSA-N	1	2	480.517	2.307	50	30		JEEALO
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC	ZINC000102927399	130399586	/nfs/dbraw/zinc/39/95/86/130399586.db2.gz	NUFJXVJKESZMHC-MRJHHRETSA-N	1	2	467.522	2.243	50	30		JEEALO
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC	ZINC000020358872	524112340	/nfs/dbraw/zinc/11/23/40/524112340.db2.gz	REJQQXPLKBQOPF-OAQYLSRUSA-N	1	2	467.522	2.399	50	30		JEEALO
O=C(/C=C/c1cccc(N2CCOCC2)n1)c1ccc(NC(=O)NCC[NH+]2CCOCC2)cc1	ZINC000035974229	527626329	/nfs/dbraw/zinc/62/63/29/527626329.db2.gz	SQTSPANZQDCPLB-CMDGGOBGSA-N	1	2	465.554	2.268	50	30	in-vitro	JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)c1C	ZINC000008860139	554756605	/nfs/dbraw/zinc/75/66/05/554756605.db2.gz	OJLFLHFFAPEQOQ-OAQYLSRUSA-N	1	2	482.537	2.114	50	30		JEEALO
N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	ZINC000013164631	555365704	/nfs/dbraw/zinc/36/57/04/555365704.db2.gz	LKKXOVHWSFGKOO-QGZVFWFLSA-N	1	2	485.484	2.203	50	30		JEEALO
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000013690853	555585067	/nfs/dbraw/zinc/58/50/67/555585067.db2.gz	OIGOVRQGBIXDNH-OAQYLSRUSA-N	1	2	454.527	2.336	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1	ZINC000013723956	555599340	/nfs/dbraw/zinc/59/93/40/555599340.db2.gz	BVMCPGMJWHAAHD-NRFANRHFSA-N	1	2	456.518	2.477	50	30		JEEALO
CN(CC(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000013957806	555661384	/nfs/dbraw/zinc/66/13/84/555661384.db2.gz	ZYGNKWSBPPQBGV-UHFFFAOYSA-N	1	2	461.283	2.386	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)c(O)c1	ZINC000020309444	555766560	/nfs/dbraw/zinc/76/65/60/555766560.db2.gz	JRXOAFZIDJKICB-OAQYLSRUSA-N	1	2	453.495	2.096	50	30		JEEALO
C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O	ZINC000023436742	556058297	/nfs/dbraw/zinc/05/82/97/556058297.db2.gz	RBJVSBWYQBJPGU-CJAUYULYSA-N	1	2	451.571	2.339	50	30		JEEALO
C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O	ZINC000023436745	556058321	/nfs/dbraw/zinc/05/83/21/556058321.db2.gz	RBJVSBWYQBJPGU-BVZFJXPGSA-N	1	2	451.571	2.339	50	30		JEEALO
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)CC2)cc1	ZINC000023866982	556095519	/nfs/dbraw/zinc/09/55/19/556095519.db2.gz	LFTVFVRFGKORBD-UHFFFAOYSA-N	1	2	494.617	2.238	50	30		JEEALO
COc1cc(OC)cc([C@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2[nH+]ccn2C)c1	ZINC000024023027	556116551	/nfs/dbraw/zinc/11/65/51/556116551.db2.gz	XSVJKEUNTTYFEK-NRFANRHFSA-N	1	2	483.550	2.149	50	30		JEEALO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1	ZINC000019830330	556397386	/nfs/dbraw/zinc/39/73/86/556397386.db2.gz	FKCWFVMXFQMODM-RUZDIDTESA-N	1	2	465.506	2.019	50	30		JEEALO
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)CC1	ZINC000032781583	556493998	/nfs/dbraw/zinc/49/39/98/556493998.db2.gz	UAMLLCZLCXJBDK-QHCPKHFHSA-N	1	2	482.606	2.149	50	30		JEEALO
N#Cc1ccccc1S(=O)(=O)N1CCN(c2[nH+]cnc3c2cnn3-c2ccc(F)cc2)CC1	ZINC000012847426	195152984	/nfs/dbraw/zinc/15/29/84/195152984.db2.gz	PFMKKRYHTKPKBF-UHFFFAOYSA-N	1	2	463.498	2.337	50	30		JEEALO
COc1ccc(OC)c([C@@H](C)NC(=O)CO[NH+]=C(N)c2ccc(-n3nc(C)cc3C)nc2)c1	ZINC000058441606	195379854	/nfs/dbraw/zinc/37/98/54/195379854.db2.gz	UYBWWLPJBFITOT-MRXNPFEDSA-N	1	2	452.515	2.416	50	30		JEEALO
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000102735792	130280717	/nfs/dbraw/zinc/28/07/17/130280717.db2.gz	QNLOSMXEOOONFB-JBCNATCCSA-N	1	2	454.527	2.179	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(F)c1	ZINC000102744655	130286954	/nfs/dbraw/zinc/28/69/54/130286954.db2.gz	HNHYBKGYMOGONO-MRJHHRETSA-N	1	2	456.518	2.320	50	30		JEEALO
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000102744670	130287029	/nfs/dbraw/zinc/28/70/29/130287029.db2.gz	GQXQMKBRWZWCLS-JBCNATCCSA-N	1	2	454.527	2.179	50	30		JEEALO
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000102884707	130366199	/nfs/dbraw/zinc/36/61/99/130366199.db2.gz	AWIQLOBTIORRMB-CESHLQFJSA-N	1	2	479.533	2.253	50	30		JEEALO
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C)C3)cc1	ZINC000003006945	518772995	/nfs/dbraw/zinc/77/29/95/518772995.db2.gz	VRTUOPHLLQGOQY-UHFFFAOYSA-N	1	2	474.608	2.450	50	30		JEEALO
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C)C3)cc1	ZINC000003006945	518773003	/nfs/dbraw/zinc/77/30/03/518773003.db2.gz	VRTUOPHLLQGOQY-UHFFFAOYSA-N	1	2	474.608	2.450	50	30		JEEALO
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c1C#N	ZINC000022805544	525685176	/nfs/dbraw/zinc/68/51/76/525685176.db2.gz	XLIYQDSEGAKVOF-UHFFFAOYSA-N	1	2	480.588	2.343	50	30		JEEALO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c1C#N	ZINC000022797038	525685700	/nfs/dbraw/zinc/68/57/00/525685700.db2.gz	XJYIRVAIDKFZKK-UHFFFAOYSA-N	1	2	462.598	2.203	50	30		JEEALO
COc1ccc(C=Nn2c(=O)[nH]c3c4cc(F)ccc4[nH]c3c2=O)cc1C[NH+]1CCOCC1	ZINC000002297012	554138105	/nfs/dbraw/zinc/13/81/05/554138105.db2.gz	MJGKANARINYBIF-BRJLIKDPSA-N	1	2	451.458	2.033	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1OC	ZINC000008817313	554700165	/nfs/dbraw/zinc/70/01/65/554700165.db2.gz	NOOOTEALYWBVBJ-QFIPXVFZSA-N	1	2	467.522	2.399	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c1C	ZINC000008860137	554756600	/nfs/dbraw/zinc/75/66/00/554756600.db2.gz	LZFJBAROLAGDNE-NRFANRHFSA-N	1	2	482.537	2.114	50	30		JEEALO
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000020219565	555715178	/nfs/dbraw/zinc/71/51/78/555715178.db2.gz	GNFDKFVWDQTNCN-JOCHJYFZSA-N	1	2	467.522	2.399	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2	ZINC000020231367	555721344	/nfs/dbraw/zinc/72/13/44/555721344.db2.gz	SBAXCSBQDUBTJU-JOCHJYFZSA-N	1	2	465.506	2.153	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2	ZINC000012759069	556108859	/nfs/dbraw/zinc/10/88/59/556108859.db2.gz	RXCBDKTWMKIHSV-QFIPXVFZSA-N	1	2	465.506	2.153	50	30		JEEALO
Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CC[NH+](CC(=O)NC(C)(C)C)CC2)c1C#N	ZINC000027538249	556294307	/nfs/dbraw/zinc/29/43/07/556294307.db2.gz	WXJZXMGUJFUBHL-UHFFFAOYSA-N	1	2	464.614	2.496	50	30		JEEALO
Cc1cnc2c(cccc2S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(C#N)cc3)CC2)c1	ZINC000029836125	556358479	/nfs/dbraw/zinc/35/84/79/556358479.db2.gz	CQUSNUZSJHZNOG-NRFANRHFSA-N	1	2	466.563	2.161	50	30		JEEALO
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1	ZINC000057341519	563206501	/nfs/dbraw/zinc/20/65/01/563206501.db2.gz	PFPWVWCQYFAJTM-UHFFFAOYSA-N	1	2	474.583	2.132	50	30		JEEALO
CCCCc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000095472483	569723748	/nfs/dbraw/zinc/72/37/48/569723748.db2.gz	XKKBVPZMPXRBMV-UHFFFAOYSA-N	1	2	455.603	2.128	50	30		JEEALO
COc1ccc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1OC	ZINC000046135030	569845075	/nfs/dbraw/zinc/84/50/75/569845075.db2.gz	QUJWJAIIKQNBGQ-UHFFFAOYSA-N	1	2	470.526	2.005	50	30		JEEALO
C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O	ZINC000012687111	195086429	/nfs/dbraw/zinc/08/64/29/195086429.db2.gz	RBJVSBWYQBJPGU-AVRWGWEMSA-N	1	2	451.571	2.339	50	30		JEEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1	ZINC000102747012	130288068	/nfs/dbraw/zinc/28/80/68/130288068.db2.gz	USMPAZNGMGPXKS-JBCNATCCSA-N	1	2	454.502	2.377	50	30		JEEALO
C=CCn1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000035509487	519165210	/nfs/dbraw/zinc/16/52/10/519165210.db2.gz	DFWBDPLAGDHQMV-UHFFFAOYSA-N	1	2	453.568	2.435	50	30		JEEALO
C[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000022798710	524171288	/nfs/dbraw/zinc/17/12/88/524171288.db2.gz	GMZCJXRDBOUOMJ-HNNXBMFYSA-N	1	2	459.472	2.237	50	30		JEEALO
N#CC1(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)CCCC1	ZINC000023864710	526437706	/nfs/dbraw/zinc/43/77/06/526437706.db2.gz	CWJUJBSMWMCUCQ-UHFFFAOYSA-N	1	2	458.563	2.461	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1	ZINC000009333806	526951332	/nfs/dbraw/zinc/95/13/32/526951332.db2.gz	JVMNDSLNAWVRJN-NHFXJNLRSA-N	1	2	452.467	2.134	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)c(OC)c1	ZINC000102750505	536563935	/nfs/dbraw/zinc/56/39/35/536563935.db2.gz	UKOINRJAUFSZAO-JBCNATCCSA-N	1	2	456.495	2.441	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)cc1OC	ZINC000008858524	554755632	/nfs/dbraw/zinc/75/56/32/554755632.db2.gz	IYBIRJYCHARNGY-QFIPXVFZSA-N	1	2	467.522	2.399	50	30		JEEALO
CC1(C)Cc2c(C#N)c(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc(-c3ccco3)c2CO1	ZINC000009049730	554871384	/nfs/dbraw/zinc/87/13/84/554871384.db2.gz	NMSOOUVVKIETMP-UHFFFAOYSA-N	1	2	465.554	2.045	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000013681517	555574617	/nfs/dbraw/zinc/57/46/17/555574617.db2.gz	BIEDCAJMZLHPNA-PWQQTYEBSA-N	1	2	459.549	2.397	50	30		JEEALO
C=CCNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1	ZINC000012784545	556112230	/nfs/dbraw/zinc/11/22/30/556112230.db2.gz	WOTGRZAQYUTWQH-GOSISDBHSA-N	1	2	460.625	2.371	50	30		JEEALO
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2)cc1	ZINC000012807044	195142028	/nfs/dbraw/zinc/14/20/28/195142028.db2.gz	NJRSODOJHIVPOB-UHFFFAOYSA-N	1	2	482.606	2.108	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1	ZINC000102864694	130336482	/nfs/dbraw/zinc/33/64/82/130336482.db2.gz	XWRHAMHQTZYHIP-OBVHCKHUSA-N	1	2	450.495	2.380	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c1C	ZINC000102882241	130360337	/nfs/dbraw/zinc/36/03/37/130360337.db2.gz	JEVWJBCBEYAHDT-ASBZNUFUSA-N	1	2	471.510	2.155	50	30		JEEALO
CCCn1c(CCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)nc2cc(S(N)(=O)=O)ccc21	ZINC000012520671	521628585	/nfs/dbraw/zinc/62/85/85/521628585.db2.gz	PVFHSTTUJNTVFR-UHFFFAOYSA-N	1	2	494.621	2.242	50	30		JEEALO
COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)cc1OC	ZINC000020590657	523418518	/nfs/dbraw/zinc/41/85/18/523418518.db2.gz	MUOFIMMYCMHGSU-HMAPJEAMSA-N	1	2	454.523	2.444	50	30		JEEALO
COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	ZINC000020461368	525225482	/nfs/dbraw/zinc/22/54/82/525225482.db2.gz	FPPZLAJXJZUQEV-JOCHJYFZSA-N	1	2	467.522	2.399	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1F	ZINC000102742015	536563534	/nfs/dbraw/zinc/56/35/34/536563534.db2.gz	UNQWXHJYUQAHKQ-JBCNATCCSA-N	1	2	455.486	2.373	50	30		JEEALO
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC	ZINC000008818035	554701487	/nfs/dbraw/zinc/70/14/87/554701487.db2.gz	XAWNUDRSBBFOIF-JBCNATCCSA-N	1	2	486.521	2.449	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)cc1OC	ZINC000008858523	554755463	/nfs/dbraw/zinc/75/54/63/554755463.db2.gz	IYBIRJYCHARNGY-JOCHJYFZSA-N	1	2	467.522	2.399	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)c1C	ZINC000008934763	554829430	/nfs/dbraw/zinc/82/94/30/554829430.db2.gz	QTYPSBGVWAJKLC-HXUWFJFHSA-N	1	2	471.510	2.312	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000013681514	555574642	/nfs/dbraw/zinc/57/46/42/555574642.db2.gz	BIEDCAJMZLHPNA-KJODZNIWSA-N	1	2	459.549	2.397	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2	ZINC000020231371	555721402	/nfs/dbraw/zinc/72/14/02/555721402.db2.gz	SBAXCSBQDUBTJU-QFIPXVFZSA-N	1	2	465.506	2.153	50	30		JEEALO
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020310223	555768400	/nfs/dbraw/zinc/76/84/00/555768400.db2.gz	LDYACUDZHKEOSY-HXUWFJFHSA-N	1	2	454.479	2.327	50	30		JEEALO
N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	ZINC000023408262	556051631	/nfs/dbraw/zinc/05/16/31/556051631.db2.gz	DCMYDGWLTSHCLM-SFHVURJKSA-N	1	2	480.384	2.067	50	30		JEEALO
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1	ZINC000023873112	556096476	/nfs/dbraw/zinc/09/64/76/556096476.db2.gz	KXWDHYQZOOPNBB-UHFFFAOYSA-N	1	2	496.589	2.032	50	30		JEEALO
COc1cc(OC)cc([C@@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2[nH+]ccn2C)c1	ZINC000024023023	556116496	/nfs/dbraw/zinc/11/64/96/556116496.db2.gz	XSVJKEUNTTYFEK-OAQYLSRUSA-N	1	2	483.550	2.149	50	30		JEEALO
C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CC[NH+](C)C)[C@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147530	556124086	/nfs/dbraw/zinc/12/40/86/556124086.db2.gz	CBOPKVNDMSHUPQ-QWXGXRTQSA-N	1	2	461.518	2.281	50	30		JEEALO
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147530	556124087	/nfs/dbraw/zinc/12/40/87/556124087.db2.gz	CBOPKVNDMSHUPQ-QWXGXRTQSA-N	1	2	461.518	2.281	50	30		JEEALO
C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CC[NH+](C)C)[C@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147526	556124100	/nfs/dbraw/zinc/12/41/00/556124100.db2.gz	CBOPKVNDMSHUPQ-PVPMGCCUSA-N	1	2	461.518	2.281	50	30		JEEALO
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147526	556124102	/nfs/dbraw/zinc/12/41/02/556124102.db2.gz	CBOPKVNDMSHUPQ-PVPMGCCUSA-N	1	2	461.518	2.281	50	30		JEEALO
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC#CCN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)C2=O	ZINC000019367858	556346268	/nfs/dbraw/zinc/34/62/68/556346268.db2.gz	CLHFQRMSGDATPH-RXFWQSSRSA-N	1	2	451.567	2.348	50	30		JEEALO
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC#CC[NH+]1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O	ZINC000019367858	556346271	/nfs/dbraw/zinc/34/62/71/556346271.db2.gz	CLHFQRMSGDATPH-RXFWQSSRSA-N	1	2	451.567	2.348	50	30		JEEALO
CCOc1cc(/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)ccc1OCC[NH+]1CCOCC1	ZINC000032575710	556445551	/nfs/dbraw/zinc/44/55/51/556445551.db2.gz	OAGVGLZPJZQZAT-ULJHMMPZSA-N	1	2	493.582	2.126	50	30		JEEALO
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000008438646	569589546	/nfs/dbraw/zinc/58/95/46/569589546.db2.gz	KJQKEZXWBMSRFE-HXUWFJFHSA-N	1	2	454.479	2.367	50	30		JEEALO
COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000061715016	569608944	/nfs/dbraw/zinc/60/89/44/569608944.db2.gz	NAPHJSZYZNINSR-IBGZPJMESA-N	1	2	488.548	2.050	50	30		JEEALO
COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)cc1	ZINC000020590553	521936837	/nfs/dbraw/zinc/93/68/37/521936837.db2.gz	WWCFLLMNAQUGBR-STZFKDTASA-N	1	2	452.507	2.213	50	30		JEEALO
COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)c(OC)c1OC	ZINC000020589622	523419354	/nfs/dbraw/zinc/41/93/54/523419354.db2.gz	ZATPSMLFEYXUEQ-STZFKDTASA-N	1	2	484.549	2.453	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000013681511	555574701	/nfs/dbraw/zinc/57/47/01/555574701.db2.gz	BIEDCAJMZLHPNA-ODKNCQNMSA-N	1	2	459.549	2.397	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c(O)c1	ZINC000020309441	555766595	/nfs/dbraw/zinc/76/65/95/555766595.db2.gz	XELDRISTXRNMTQ-NRFANRHFSA-N	1	2	453.495	2.096	50	30		JEEALO
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1=O	ZINC000023805584	556088994	/nfs/dbraw/zinc/08/89/94/556088994.db2.gz	PGIMTJCWHPUHNB-SANMLTNESA-N	1	2	459.550	2.146	50	30		JEEALO
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)CC1	ZINC000023873002	556096154	/nfs/dbraw/zinc/09/61/54/556096154.db2.gz	MZKDMPDDJOYDSO-UHFFFAOYSA-N	1	2	494.617	2.238	50	30		JEEALO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000024192941	556126078	/nfs/dbraw/zinc/12/60/78/556126078.db2.gz	JPSQABCHXGWKNV-AREMUKBSSA-N	1	2	461.518	2.118	50	30		JEEALO
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000017208947	556241470	/nfs/dbraw/zinc/24/14/70/556241470.db2.gz	ACDXUHNGIDXQQA-AREMUKBSSA-N	1	2	479.533	2.409	50	30		JEEALO
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH+]cn1COCc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000071788028	569698342	/nfs/dbraw/zinc/69/83/42/569698342.db2.gz	SDAXRIAORZYYCK-SFHVURJKSA-N	1	2	472.498	2.100	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)cc1OC	ZINC000102873184	569826028	/nfs/dbraw/zinc/82/60/28/569826028.db2.gz	GKQKCDBZFAWSIF-MOBKVPTQSA-N	1	2	467.522	2.243	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F	ZINC000102738196	130283510	/nfs/dbraw/zinc/28/35/10/130283510.db2.gz	DGFHVRHQTPNOCV-JBCNATCCSA-N	1	2	456.518	2.320	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1	ZINC000102752330	130291124	/nfs/dbraw/zinc/29/11/24/130291124.db2.gz	XPGVQJDQZBNDFN-JBCNATCCSA-N	1	2	456.518	2.320	50	30		JEEALO
C#CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207213	518313540	/nfs/dbraw/zinc/31/35/40/518313540.db2.gz	GQZCHDWKKHXZDW-GOSISDBHSA-N	1	2	469.563	2.483	50	30		JEEALO
C#CCOC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1	ZINC000036207213	518313544	/nfs/dbraw/zinc/31/35/44/518313544.db2.gz	GQZCHDWKKHXZDW-GOSISDBHSA-N	1	2	469.563	2.483	50	30		JEEALO
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000009403625	518877192	/nfs/dbraw/zinc/87/71/92/518877192.db2.gz	NPEDVTZSUWKHFI-FSLHIAPTSA-N	1	2	491.544	2.419	50	30		JEEALO
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC	ZINC000020358870	524174324	/nfs/dbraw/zinc/17/43/24/524174324.db2.gz	REJQQXPLKBQOPF-NRFANRHFSA-N	1	2	467.522	2.399	50	30		JEEALO
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000009065712	524889754	/nfs/dbraw/zinc/88/97/54/524889754.db2.gz	NSDWQOWFQBNWOT-HOGKFDNTSA-N	1	2	467.522	2.243	50	30		JEEALO
Cc1ccc(S(=O)(=O)OC[C@H](O)C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	ZINC000020421599	525622742	/nfs/dbraw/zinc/62/27/42/525622742.db2.gz	IPMGZXNCRPWEOK-QGZVFWFLSA-N	1	2	459.490	2.297	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2	ZINC000008896976	527671071	/nfs/dbraw/zinc/67/10/71/527671071.db2.gz	IZIDPJVGGLVGFP-OAQYLSRUSA-N	1	2	454.479	2.351	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)cc1OC	ZINC000102865822	536566529	/nfs/dbraw/zinc/56/65/29/536566529.db2.gz	SNKZXFXJFFZFLG-MRJHHRETSA-N	1	2	456.495	2.441	50	30		JEEALO
COc1ccc2c(CCNC(NC(O)=CSc3nnnn3C)=[NH+]c3nc(C)cc(C)n3)c[nH]c2c1	ZINC000008758610	554660737	/nfs/dbraw/zinc/66/07/37/554660737.db2.gz	HHYJFEHXBQWMQQ-UHFFFAOYSA-N	1	2	494.585	2.026	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F	ZINC000013686443	555579985	/nfs/dbraw/zinc/57/99/85/555579985.db2.gz	NJPWOHBQELHZOT-NRFANRHFSA-N	1	2	456.518	2.477	50	30		JEEALO
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCC[NH+]4CCOCC4)o3)cc2)C1	ZINC000012421270	555978935	/nfs/dbraw/zinc/97/89/35/555978935.db2.gz	PYPQZUKFPKEHRV-QGZVFWFLSA-N	1	2	459.572	2.378	50	30		JEEALO
C=CC[N@@H+](CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)Cc1ccc(Br)s1	ZINC000012985747	556179205	/nfs/dbraw/zinc/17/92/05/556179205.db2.gz	PIBKVDPNBTYELA-UHFFFAOYSA-N	1	2	451.346	2.335	50	30		JEEALO
C=CC[N@H+](CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)Cc1ccc(Br)s1	ZINC000012985747	556179208	/nfs/dbraw/zinc/17/92/08/556179208.db2.gz	PIBKVDPNBTYELA-UHFFFAOYSA-N	1	2	451.346	2.335	50	30		JEEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1	ZINC000013109350	556307696	/nfs/dbraw/zinc/30/76/96/556307696.db2.gz	QMGHTBRXMQNELZ-UHFFFAOYSA-N	1	2	466.607	2.450	50	30		JEEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1	ZINC000013109347	556307734	/nfs/dbraw/zinc/30/77/34/556307734.db2.gz	ZVGTUXNBIGNSQF-UHFFFAOYSA-N	1	2	464.950	2.364	50	30		JEEALO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)c1C	ZINC000102930191	569828036	/nfs/dbraw/zinc/82/80/36/569828036.db2.gz	RANGFRBUXIXFLL-HFEWCJDKSA-N	1	2	496.564	2.347	50	30		JEEALO
COc1cc(OC)cc(C(=O)N=C(NCC[NH+]2CCOCC2)Nc2ccc3c(c2)OCCO3)c1	ZINC000046135086	569845137	/nfs/dbraw/zinc/84/51/37/569845137.db2.gz	INYALZZLJFAYOX-UHFFFAOYSA-N	1	2	470.526	2.005	50	30		JEEALO
C[N@@H+]1CCc2c(C#N)c(SCC(=O)NCCc3ccccc3)nc(N3CCOCC3)c2C1	ZINC000020646508	195195272	/nfs/dbraw/zinc/19/52/72/195195272.db2.gz	BOXLEVQFYOKRRA-UHFFFAOYSA-N	1	2	451.596	2.229	50	30		JEEALO
C[N@H+]1CCc2c(C#N)c(SCC(=O)NCCc3ccccc3)nc(N3CCOCC3)c2C1	ZINC000020646508	195195276	/nfs/dbraw/zinc/19/52/76/195195276.db2.gz	BOXLEVQFYOKRRA-UHFFFAOYSA-N	1	2	451.596	2.229	50	30		JEEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccc2F)c(C)n1	ZINC000102746819	130287986	/nfs/dbraw/zinc/28/79/86/130287986.db2.gz	XJZLHWUILCOJGM-MRJHHRETSA-N	1	2	454.502	2.377	50	30		JEEALO
COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	ZINC000102876831	130349397	/nfs/dbraw/zinc/34/93/97/130349397.db2.gz	CYXBAYSAXVEZMW-MOBKVPTQSA-N	1	2	467.522	2.243	50	30		JEEALO
COc1ccc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000009065722	524911838	/nfs/dbraw/zinc/91/18/38/524911838.db2.gz	NSDWQOWFQBNWOT-MOBKVPTQSA-N	1	2	467.522	2.243	50	30		JEEALO
C[C@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000022798720	526036438	/nfs/dbraw/zinc/03/64/38/526036438.db2.gz	GMZCJXRDBOUOMJ-OAHLLOKOSA-N	1	2	459.472	2.237	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000020267146	527670997	/nfs/dbraw/zinc/67/09/97/527670997.db2.gz	JGAYUUOYYFUWFD-QHCPKHFHSA-N	1	2	480.517	2.464	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)cc1OC	ZINC000102710707	536565214	/nfs/dbraw/zinc/56/52/14/536565214.db2.gz	DNZMJSFXBMPFPO-MOBKVPTQSA-N	1	2	467.522	2.243	50	30		JEEALO
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1	ZINC000002643237	554261566	/nfs/dbraw/zinc/26/15/66/554261566.db2.gz	SPIGVVRAJPCUNE-NRFANRHFSA-N	1	2	464.551	2.379	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)cc1OC	ZINC000008739592	554641222	/nfs/dbraw/zinc/64/12/22/554641222.db2.gz	DYHRRBLSHGDLNY-QFIPXVFZSA-N	1	2	467.522	2.399	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000020267143	555748584	/nfs/dbraw/zinc/74/85/84/555748584.db2.gz	JGAYUUOYYFUWFD-HSZRJFAPSA-N	1	2	480.517	2.464	50	30		JEEALO
CN(CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)S(=O)(=O)c1ccc(Cl)s1	ZINC000023846719	556092015	/nfs/dbraw/zinc/09/20/15/556092015.db2.gz	AOJSIJKRJZCRFN-UHFFFAOYSA-N	1	2	452.989	2.238	50	30		JEEALO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000024192942	556126076	/nfs/dbraw/zinc/12/60/76/556126076.db2.gz	JPSQABCHXGWKNV-SANMLTNESA-N	1	2	461.518	2.118	50	30		JEEALO
CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CC[NH+](C)CC3)C(=O)c3ccccc3C2=O)cc1	ZINC000104277310	569844568	/nfs/dbraw/zinc/84/45/68/569844568.db2.gz	QLZMHCOYHLZLCR-QQTULTPQSA-N	1	2	468.535	2.145	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2	ZINC000102705752	130251510	/nfs/dbraw/zinc/25/15/10/130251510.db2.gz	XBCARJGAUCOCBF-JBCNATCCSA-N	1	2	454.479	2.195	50	30		JEEALO
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1	ZINC000102738374	130283610	/nfs/dbraw/zinc/28/36/10/130283610.db2.gz	WJRYOABEYJFJJB-JBCNATCCSA-N	1	2	455.486	2.373	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1	ZINC000102859705	130329772	/nfs/dbraw/zinc/32/97/72/130329772.db2.gz	QHJJTRYDEJDSKP-HFEWCJDKSA-N	1	2	461.522	2.182	50	30		JEEALO
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000020392993	521730941	/nfs/dbraw/zinc/73/09/41/521730941.db2.gz	ACDXUHNGIDXQQA-SANMLTNESA-N	1	2	479.533	2.409	50	30		JEEALO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000002489129	524035839	/nfs/dbraw/zinc/03/58/39/524035839.db2.gz	LJLDJNVUZZNITH-SANMLTNESA-N	1	2	479.508	2.257	50	30		JEEALO
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000009334388	524889602	/nfs/dbraw/zinc/88/96/02/524889602.db2.gz	PZYOVKDFKDVGPU-JBCNATCCSA-N	1	2	456.495	2.441	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1	ZINC000020478205	527670876	/nfs/dbraw/zinc/67/08/76/527670876.db2.gz	MVYQYUJWKLAJBR-HXUWFJFHSA-N	1	2	452.467	2.290	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1)c1ccc2c(c1)OCCO2	ZINC000018165887	527671172	/nfs/dbraw/zinc/67/11/72/527671172.db2.gz	UIXKJUYGNBKICR-QFIPXVFZSA-N	1	2	465.506	2.153	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2	ZINC000008744231	554647467	/nfs/dbraw/zinc/64/74/67/554647467.db2.gz	RXCBDKTWMKIHSV-JOCHJYFZSA-N	1	2	465.506	2.153	50	30		JEEALO
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCC[NH+]4CCOCC4)o3)cc2)C1	ZINC000012421271	555978912	/nfs/dbraw/zinc/97/89/12/555978912.db2.gz	PYPQZUKFPKEHRV-KRWDZBQOSA-N	1	2	459.572	2.378	50	30		JEEALO
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1=O	ZINC000023805585	556088932	/nfs/dbraw/zinc/08/89/32/556088932.db2.gz	PGIMTJCWHPUHNB-AREMUKBSSA-N	1	2	459.550	2.146	50	30		JEEALO
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000023865596	556094127	/nfs/dbraw/zinc/09/41/27/556094127.db2.gz	BNWNMDCIAOUKPI-HSZRJFAPSA-N	1	2	468.579	2.064	50	30		JEEALO
C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000034691465	569645859	/nfs/dbraw/zinc/64/58/59/569645859.db2.gz	KTZZLROBJVRCLU-PMACEKPBSA-N	1	2	460.493	2.058	50	30		JEEALO
C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000034691465	569645860	/nfs/dbraw/zinc/64/58/60/569645860.db2.gz	KTZZLROBJVRCLU-PMACEKPBSA-N	1	2	460.493	2.058	50	30		JEEALO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3cccc(Br)c3)C2C(=O)OCC)CC1	ZINC000067286221	569683896	/nfs/dbraw/zinc/68/38/96/569683896.db2.gz	ZCMQMAZBMXOMGE-LJQANCHMSA-N	1	2	463.376	2.424	50	30		JEEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccc(F)c2)c(C)n1	ZINC000102743453	130286606	/nfs/dbraw/zinc/28/66/06/130286606.db2.gz	UKJJTECGRYKYIQ-JBCNATCCSA-N	1	2	454.502	2.377	50	30		JEEALO
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000102744666	130286936	/nfs/dbraw/zinc/28/69/36/130286936.db2.gz	GQXQMKBRWZWCLS-MRJHHRETSA-N	1	2	454.527	2.179	50	30		JEEALO
COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	ZINC000020461365	525391860	/nfs/dbraw/zinc/39/18/60/525391860.db2.gz	FPPZLAJXJZUQEV-QFIPXVFZSA-N	1	2	467.522	2.399	50	30		JEEALO
N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CCC(=O)Nc2ccc(N3CCCC3=O)cc2)CC1	ZINC000015445515	526749163	/nfs/dbraw/zinc/74/91/63/526749163.db2.gz	LAIHRJKNRKNTFW-UHFFFAOYSA-N	1	2	481.578	2.020	50	30		JEEALO
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1	ZINC000002643238	554261571	/nfs/dbraw/zinc/26/15/71/554261571.db2.gz	SPIGVVRAJPCUNE-OAQYLSRUSA-N	1	2	464.551	2.379	50	30		JEEALO
COc1ccc2[nH]cc(CCNC(NC(O)=CSc3nnnn3C)=[NH+]c3nc(C)cc(C)n3)c2c1	ZINC000018063607	556281948	/nfs/dbraw/zinc/28/19/48/556281948.db2.gz	KVWAKLCRTDSSFA-UHFFFAOYSA-N	1	2	494.585	2.026	50	30		JEEALO
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)CC1	ZINC000032781585	556493964	/nfs/dbraw/zinc/49/39/64/556493964.db2.gz	UAMLLCZLCXJBDK-HSZRJFAPSA-N	1	2	482.606	2.149	50	30		JEEALO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(OCC)c(OC)c3)C2C(=O)OCC)CC1	ZINC000067286782	569684165	/nfs/dbraw/zinc/68/41/65/569684165.db2.gz	YCBMQJDQGPVRPC-QFIPXVFZSA-N	1	2	458.559	2.069	50	30		JEEALO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(OCC)c(OC)c3)C2C(=O)OCC)CC1	ZINC000067286778	569684178	/nfs/dbraw/zinc/68/41/78/569684178.db2.gz	YCBMQJDQGPVRPC-JOCHJYFZSA-N	1	2	458.559	2.069	50	30		JEEALO
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	ZINC000104202845	569842963	/nfs/dbraw/zinc/84/29/63/569842963.db2.gz	GJVXJSZCMNBESJ-JBCNATCCSA-N	1	2	456.495	2.441	50	30		JEEALO
COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000012761813	195111040	/nfs/dbraw/zinc/11/10/40/195111040.db2.gz	BOLAPZIDUYOUQO-UHFFFAOYSA-N	1	2	470.595	2.312	50	30		JEEALO
COc1ccc(OC)c([C@H](C)NC(=O)CO[NH+]=C(N)c2ccc(-n3nc(C)cc3C)nc2)c1	ZINC000058441604	195380073	/nfs/dbraw/zinc/38/00/73/195380073.db2.gz	UYBWWLPJBFITOT-INIZCTEOSA-N	1	2	452.515	2.416	50	30		JEEALO
COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1	ZINC000102738614	130283448	/nfs/dbraw/zinc/28/34/48/130283448.db2.gz	OPLXBRUCQITKMS-JBCNATCCSA-N	1	2	454.527	2.179	50	30		JEEALO
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccn1	ZINC000102750277	130289639	/nfs/dbraw/zinc/28/96/39/130289639.db2.gz	UFZMIUQOUSPVDK-MRJHHRETSA-N	1	2	455.486	2.373	50	30		JEEALO
COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	ZINC000102876829	130349401	/nfs/dbraw/zinc/34/94/01/130349401.db2.gz	CYXBAYSAXVEZMW-HOGKFDNTSA-N	1	2	467.522	2.243	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1	ZINC000020478207	527671352	/nfs/dbraw/zinc/67/13/52/527671352.db2.gz	MVYQYUJWKLAJBR-FQEVSTJZSA-N	1	2	452.467	2.290	50	30		JEEALO
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC	ZINC000008743573	554646718	/nfs/dbraw/zinc/64/67/18/554646718.db2.gz	GJVXJSZCMNBESJ-MRJHHRETSA-N	1	2	456.495	2.441	50	30		JEEALO
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc(OC)c1OC	ZINC000008817170	554699597	/nfs/dbraw/zinc/69/95/97/554699597.db2.gz	XAWNUDRSBBFOIF-MRJHHRETSA-N	1	2	486.521	2.449	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1	ZINC000008827258	554717315	/nfs/dbraw/zinc/71/73/15/554717315.db2.gz	NWAKDMNIVYGMNQ-JOCHJYFZSA-N	1	2	461.522	2.338	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c1C	ZINC000008934764	554829584	/nfs/dbraw/zinc/82/95/84/554829584.db2.gz	QTYPSBGVWAJKLC-FQEVSTJZSA-N	1	2	471.510	2.312	50	30		JEEALO
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000013690852	555585180	/nfs/dbraw/zinc/58/51/80/555585180.db2.gz	OIGOVRQGBIXDNH-NRFANRHFSA-N	1	2	454.527	2.336	50	30		JEEALO
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1	ZINC000064838287	569637010	/nfs/dbraw/zinc/63/70/10/569637010.db2.gz	GGMBILPWERTPLC-UHFFFAOYSA-N	1	2	463.563	2.075	50	30		JEEALO
C=CCOC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000034691466	569645819	/nfs/dbraw/zinc/64/58/19/569645819.db2.gz	KTZZLROBJVRCLU-VQTJNVASSA-N	1	2	460.493	2.058	50	30		JEEALO
C=CCOC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000034691466	569645821	/nfs/dbraw/zinc/64/58/21/569645821.db2.gz	KTZZLROBJVRCLU-VQTJNVASSA-N	1	2	460.493	2.058	50	30		JEEALO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3cccc(Br)c3)C2C(=O)OCC)CC1	ZINC000067286223	569683856	/nfs/dbraw/zinc/68/38/56/569683856.db2.gz	ZCMQMAZBMXOMGE-IBGZPJMESA-N	1	2	463.376	2.424	50	30		JEEALO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)c1C	ZINC000102874083	569826233	/nfs/dbraw/zinc/82/62/33/569826233.db2.gz	KBPINALLIYUHDJ-HFEWCJDKSA-N	1	2	496.564	2.347	50	30		JEEALO
C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000230150291	570045726	/nfs/dbraw/zinc/04/57/26/570045726.db2.gz	KTZZLROBJVRCLU-UXHICEINSA-N	1	2	460.493	2.058	50	30		JEEALO
C=CCOC[C@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000230150291	570045727	/nfs/dbraw/zinc/04/57/27/570045727.db2.gz	KTZZLROBJVRCLU-UXHICEINSA-N	1	2	460.493	2.058	50	30		JEEALO
S=C(NN=Cc1ccc(N2CCOCC2)cc1)N[NH+]=Cc1ccc(N2CCOCC2)cc1	ZINC000254792876	570106214	/nfs/dbraw/zinc/10/62/14/570106214.db2.gz	JGHPSJVADTZQOZ-UHFFFAOYSA-N	1	2	452.584	2.192	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1F	ZINC000102738194	130283482	/nfs/dbraw/zinc/28/34/82/130283482.db2.gz	DGFHVRHQTPNOCV-MRJHHRETSA-N	1	2	456.518	2.320	50	30		JEEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccc(F)c2)c(C)n1	ZINC000102743451	130286528	/nfs/dbraw/zinc/28/65/28/130286528.db2.gz	UKJJTECGRYKYIQ-MRJHHRETSA-N	1	2	454.502	2.377	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccnc1	ZINC000102859708	130329757	/nfs/dbraw/zinc/32/97/57/130329757.db2.gz	QHJJTRYDEJDSKP-IAMBOQNYSA-N	1	2	461.522	2.182	50	30		JEEALO
COc1cc2c(cc1OC)C[N@H+](C[C@@H]1Nc3cc(OC)c(OC)cc3C(=O)N1CC#N)CC2	ZINC000009348412	523031059	/nfs/dbraw/zinc/03/10/59/523031059.db2.gz	OZDPDMVNFXJLEZ-HSZRJFAPSA-N	1	2	452.511	2.497	50	30	biogenic	JEEALO
COc1cc2c(cc1OC)C[N@@H+](C[C@@H]1Nc3cc(OC)c(OC)cc3C(=O)N1CC#N)CC2	ZINC000009348412	523031067	/nfs/dbraw/zinc/03/10/67/523031067.db2.gz	OZDPDMVNFXJLEZ-HSZRJFAPSA-N	1	2	452.511	2.497	50	30	biogenic	JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(C)o2)c1C	ZINC000009065169	524021603	/nfs/dbraw/zinc/02/16/03/524021603.db2.gz	BMCOOMNDETWFBF-PGVNHDJNSA-N	1	2	485.537	2.464	50	30		JEEALO
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC	ZINC000009041240	524105179	/nfs/dbraw/zinc/10/51/79/524105179.db2.gz	FWYWRCWFWKSGFW-YDJIHCHBSA-N	1	2	456.495	2.441	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1	ZINC000008835852	554735479	/nfs/dbraw/zinc/73/54/79/554735479.db2.gz	JGLNMHWURNEGAY-JOCHJYFZSA-N	1	2	461.522	2.338	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)c1C	ZINC000008860135	554756645	/nfs/dbraw/zinc/75/66/45/554756645.db2.gz	LZFJBAROLAGDNE-OAQYLSRUSA-N	1	2	482.537	2.114	50	30		JEEALO
COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1	ZINC000013721449	555597184	/nfs/dbraw/zinc/59/71/84/555597184.db2.gz	NSJRSVSESMBACQ-NRFANRHFSA-N	1	2	454.527	2.336	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)c(O)c1	ZINC000020309446	555766527	/nfs/dbraw/zinc/76/65/27/555766527.db2.gz	JRXOAFZIDJKICB-NRFANRHFSA-N	1	2	453.495	2.096	50	30		JEEALO
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3O)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020310221	555768425	/nfs/dbraw/zinc/76/84/25/555768425.db2.gz	LDYACUDZHKEOSY-FQEVSTJZSA-N	1	2	454.479	2.327	50	30		JEEALO
C=CCNC(=O)C[NH+]1CCN(Cn2nc(-c3ccncc3)n(-c3ccc(F)cc3)c2=S)CC1	ZINC000022924431	555976896	/nfs/dbraw/zinc/97/68/96/555976896.db2.gz	MJNCUXFZYMMLFK-UHFFFAOYSA-N	1	2	467.574	2.482	50	30		JEEALO
N#Cc1ccc(C[NH+]2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1	ZINC000023247939	556034020	/nfs/dbraw/zinc/03/40/20/556034020.db2.gz	JNRLGWQGGIQDOG-UHFFFAOYSA-N	1	2	467.595	2.099	50	30		JEEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)cc1	ZINC000012569161	556070963	/nfs/dbraw/zinc/07/09/63/556070963.db2.gz	DPPCJMIEYBPMOW-QFIPXVFZSA-N	1	2	456.543	2.195	50	30		JEEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)CC2)cc1	ZINC000012569160	556071019	/nfs/dbraw/zinc/07/10/19/556071019.db2.gz	DPPCJMIEYBPMOW-JOCHJYFZSA-N	1	2	456.543	2.195	50	30		JEEALO
C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CC[NH+](C)C)[C@@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147538	556124137	/nfs/dbraw/zinc/12/41/37/556124137.db2.gz	CBOPKVNDMSHUPQ-HAWMADMCSA-N	1	2	461.518	2.281	50	30		JEEALO
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147538	556124138	/nfs/dbraw/zinc/12/41/38/556124138.db2.gz	CBOPKVNDMSHUPQ-HAWMADMCSA-N	1	2	461.518	2.281	50	30		JEEALO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)c1C	ZINC000102874085	569826122	/nfs/dbraw/zinc/82/61/22/569826122.db2.gz	KBPINALLIYUHDJ-IAMBOQNYSA-N	1	2	496.564	2.347	50	30		JEEALO
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c(OC)c1	ZINC000102929090	569827504	/nfs/dbraw/zinc/82/75/04/569827504.db2.gz	QMLZKLIPWOWJRR-JBCNATCCSA-N	1	2	456.495	2.441	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1	ZINC000102864692	130336632	/nfs/dbraw/zinc/33/66/32/130336632.db2.gz	XWRHAMHQTZYHIP-PGVNHDJNSA-N	1	2	450.495	2.380	50	30		JEEALO
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)ccc1OCC[NH+]1CCOCC1	ZINC000019792353	520642002	/nfs/dbraw/zinc/64/20/02/520642002.db2.gz	BEIAJQLZVSOUFR-HAVVHWLPSA-N	1	2	463.556	2.117	50	30		JEEALO
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC	ZINC000009041241	524169520	/nfs/dbraw/zinc/16/95/20/524169520.db2.gz	FWYWRCWFWKSGFW-NHFXJNLRSA-N	1	2	456.495	2.441	50	30		JEEALO
COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)c1OC	ZINC000020590128	525766253	/nfs/dbraw/zinc/76/62/53/525766253.db2.gz	KWBGIPBEPLFIIQ-STZFKDTASA-N	1	2	454.523	2.444	50	30		JEEALO
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1	ZINC000020438174	526020847	/nfs/dbraw/zinc/02/08/47/526020847.db2.gz	FKCWFVMXFQMODM-VWLOTQADSA-N	1	2	465.506	2.019	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccncc1	ZINC000009333805	526950505	/nfs/dbraw/zinc/95/05/05/526950505.db2.gz	JVMNDSLNAWVRJN-YDJIHCHBSA-N	1	2	452.467	2.134	50	30		JEEALO
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000014121878	527528116	/nfs/dbraw/zinc/52/81/16/527528116.db2.gz	DQSKIDMVUHFRLD-UHFFFAOYSA-N	1	2	475.578	2.376	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2	ZINC000008740837	554642960	/nfs/dbraw/zinc/64/29/60/554642960.db2.gz	XBCARJGAUCOCBF-MRJHHRETSA-N	1	2	454.479	2.195	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N/C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000013681508	555574590	/nfs/dbraw/zinc/57/45/90/555574590.db2.gz	BIEDCAJMZLHPNA-ARAAEYRJSA-N	1	2	459.549	2.397	50	30		JEEALO
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000013692028	555586484	/nfs/dbraw/zinc/58/64/84/555586484.db2.gz	DJWSJVUNUJPUNE-NRFANRHFSA-N	1	2	454.527	2.336	50	30		JEEALO
COc1ccc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000020219564	555714867	/nfs/dbraw/zinc/71/48/67/555714867.db2.gz	GNFDKFVWDQTNCN-QFIPXVFZSA-N	1	2	467.522	2.399	50	30		JEEALO
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000023845963	556091782	/nfs/dbraw/zinc/09/17/82/556091782.db2.gz	RZRISSIYDYCLML-QHCPKHFHSA-N	1	2	452.580	2.364	50	30		JEEALO
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1	ZINC000023865600	556094157	/nfs/dbraw/zinc/09/41/57/556094157.db2.gz	BNWNMDCIAOUKPI-QHCPKHFHSA-N	1	2	468.579	2.064	50	30		JEEALO
Cc1cnc2c(cccc2S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc(C#N)cc3)CC2)c1	ZINC000029836119	556358492	/nfs/dbraw/zinc/35/84/92/556358492.db2.gz	CQUSNUZSJHZNOG-OAQYLSRUSA-N	1	2	466.563	2.161	50	30		JEEALO
COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000061715017	569608935	/nfs/dbraw/zinc/60/89/35/569608935.db2.gz	NAPHJSZYZNINSR-LJQANCHMSA-N	1	2	488.548	2.050	50	30		JEEALO
C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3sc4c(c3C#N)CCC4)nc2)CC1	ZINC000035392881	569687140	/nfs/dbraw/zinc/68/71/40/569687140.db2.gz	RJPQKZJHSMSEAC-UHFFFAOYSA-N	1	2	477.637	2.170	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000097514682	569745349	/nfs/dbraw/zinc/74/53/49/569745349.db2.gz	BIEDCAJMZLHPNA-STWLBSENSA-N	1	2	459.549	2.397	50	30		JEEALO
COc1cc(/C=C2/Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)cc(OC)c1OC	ZINC000037857537	569799408	/nfs/dbraw/zinc/79/94/08/569799408.db2.gz	CKILOHRSJBFIEZ-UDWIEESQSA-N	1	2	484.549	2.453	50	30		JEEALO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccncc2)c1C	ZINC000102930193	569827988	/nfs/dbraw/zinc/82/79/88/569827988.db2.gz	RANGFRBUXIXFLL-IAMBOQNYSA-N	1	2	496.564	2.347	50	30		JEEALO
C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000169678735	569869285	/nfs/dbraw/zinc/86/92/85/569869285.db2.gz	KTZZLROBJVRCLU-WOJBJXKFSA-N	1	2	460.493	2.058	50	30		JEEALO
C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000169678735	569869286	/nfs/dbraw/zinc/86/92/86/569869286.db2.gz	KTZZLROBJVRCLU-WOJBJXKFSA-N	1	2	460.493	2.058	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1	ZINC000102487342	130141384	/nfs/dbraw/zinc/14/13/84/130141384.db2.gz	LEDZNVXNZMOSMT-IAMBOQNYSA-N	1	2	461.522	2.182	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1cccc(F)c1	ZINC000102744657	130287016	/nfs/dbraw/zinc/28/70/16/130287016.db2.gz	HNHYBKGYMOGONO-JBCNATCCSA-N	1	2	456.518	2.320	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccc(F)cc1	ZINC000102752328	130291098	/nfs/dbraw/zinc/29/10/98/130291098.db2.gz	XPGVQJDQZBNDFN-MRJHHRETSA-N	1	2	456.518	2.320	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)c1C	ZINC000102882244	130360306	/nfs/dbraw/zinc/36/03/06/130360306.db2.gz	JEVWJBCBEYAHDT-QOJBNDRUSA-N	1	2	471.510	2.155	50	30		JEEALO
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000009403627	518879157	/nfs/dbraw/zinc/87/91/57/518879157.db2.gz	NPEDVTZSUWKHFI-OAWJJLAXSA-N	1	2	491.544	2.419	50	30		JEEALO
COc1cc(/C=C2\Oc3c(c(C)cc(O)c3CN3CC[NH+](CCO)CC3)C2=O)cc(OC)c1OC	ZINC000020589380	521966943	/nfs/dbraw/zinc/96/69/43/521966943.db2.gz	CKILOHRSJBFIEZ-NDENLUEZSA-N	1	2	484.549	2.453	50	30		JEEALO
Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c1C#N	ZINC000022797030	525678338	/nfs/dbraw/zinc/67/83/38/525678338.db2.gz	LYRIAUSKRJARAE-UHFFFAOYSA-N	1	2	466.561	2.283	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)cc1OC	ZINC000008817314	554700147	/nfs/dbraw/zinc/70/01/47/554700147.db2.gz	NOOOTEALYWBVBJ-JOCHJYFZSA-N	1	2	467.522	2.399	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1F	ZINC000013686439	555580027	/nfs/dbraw/zinc/58/00/27/555580027.db2.gz	NJPWOHBQELHZOT-OAQYLSRUSA-N	1	2	456.518	2.477	50	30		JEEALO
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000013692029	555586520	/nfs/dbraw/zinc/58/65/20/555586520.db2.gz	DJWSJVUNUJPUNE-OAQYLSRUSA-N	1	2	454.527	2.336	50	30		JEEALO
C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CC[NH+](C)C)[C@@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147534	556124081	/nfs/dbraw/zinc/12/40/81/556124081.db2.gz	CBOPKVNDMSHUPQ-WZQKQDCOSA-N	1	2	461.518	2.281	50	30		JEEALO
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@]34c3ccccc3N(C)C4=O)ccc2O1	ZINC000024147534	556124082	/nfs/dbraw/zinc/12/40/82/556124082.db2.gz	CBOPKVNDMSHUPQ-WZQKQDCOSA-N	1	2	461.518	2.281	50	30		JEEALO
COc1cc(C(=O)N=C(NCCc2c[nH]c[nH+]2)Nc2nc(C)cc(C)n2)cc(OC)c1OC	ZINC000018223145	556312815	/nfs/dbraw/zinc/31/28/15/556312815.db2.gz	DMDKYCRMOMTGAO-UHFFFAOYSA-N	1	2	453.503	2.283	50	30		JEEALO
COc1cc(C(=O)N=C(NCCc2c[nH+]c[nH]2)Nc2nc(C)cc(C)n2)cc(OC)c1OC	ZINC000018223145	556312819	/nfs/dbraw/zinc/31/28/19/556312819.db2.gz	DMDKYCRMOMTGAO-UHFFFAOYSA-N	1	2	453.503	2.283	50	30		JEEALO
N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CCC(=O)Nc2ccnn2C2CCCC2)CC1	ZINC000031295349	556395513	/nfs/dbraw/zinc/39/55/13/556395513.db2.gz	KOZWXUFYXDQRTO-UHFFFAOYSA-N	1	2	456.572	2.205	50	30		JEEALO
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000008465158	569591823	/nfs/dbraw/zinc/59/18/23/569591823.db2.gz	PZYOVKDFKDVGPU-MRJHHRETSA-N	1	2	456.495	2.441	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000097514681	569745370	/nfs/dbraw/zinc/74/53/70/569745370.db2.gz	BIEDCAJMZLHPNA-AQJJMAKXSA-N	1	2	459.549	2.397	50	30		JEEALO
C[NH+](C)c1ccc(N2/C(=N\C(=O)c3ccc4c(c3)OCO4)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101490068	569799705	/nfs/dbraw/zinc/79/97/05/569799705.db2.gz	BIEDCAJMZLHPNA-JETITXFFSA-N	1	2	459.549	2.397	50	30		JEEALO
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1	ZINC000102735790	130280662	/nfs/dbraw/zinc/28/06/62/130280662.db2.gz	QNLOSMXEOOONFB-MRJHHRETSA-N	1	2	454.527	2.179	50	30		JEEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1	ZINC000102747010	130288042	/nfs/dbraw/zinc/28/80/42/130288042.db2.gz	USMPAZNGMGPXKS-MRJHHRETSA-N	1	2	454.502	2.377	50	30		JEEALO
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1OC	ZINC000102927397	130399595	/nfs/dbraw/zinc/39/95/95/130399595.db2.gz	NUFJXVJKESZMHC-JBCNATCCSA-N	1	2	467.522	2.243	50	30		JEEALO
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000009359847	521730877	/nfs/dbraw/zinc/73/08/77/521730877.db2.gz	AWIQLOBTIORRMB-KEXKVVAXSA-N	1	2	479.533	2.253	50	30		JEEALO
Cc1ccc(S(=O)(=O)OC[C@@H](O)C[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	ZINC000020421597	525619985	/nfs/dbraw/zinc/61/99/85/525619985.db2.gz	IPMGZXNCRPWEOK-KRWDZBQOSA-N	1	2	459.490	2.297	50	30		JEEALO
N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)CCCC1	ZINC000022287040	526437881	/nfs/dbraw/zinc/43/78/81/526437881.db2.gz	AGZMRIVAQXSBSG-UHFFFAOYSA-N	1	2	455.584	2.163	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)cc1F	ZINC000102747618	536562810	/nfs/dbraw/zinc/56/28/10/536562810.db2.gz	LQJKFIICXAKVQJ-JBCNATCCSA-N	1	2	455.486	2.373	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1OC	ZINC000102510299	536566210	/nfs/dbraw/zinc/56/62/10/536566210.db2.gz	CCCYCHHHIHVGQS-MOBKVPTQSA-N	1	2	467.522	2.243	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccccn2)cc1F	ZINC000102747615	536566427	/nfs/dbraw/zinc/56/64/27/536566427.db2.gz	LQJKFIICXAKVQJ-MRJHHRETSA-N	1	2	455.486	2.373	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccco2)c(OC)c1	ZINC000102750502	536566513	/nfs/dbraw/zinc/56/65/13/536566513.db2.gz	UKOINRJAUFSZAO-MRJHHRETSA-N	1	2	456.495	2.441	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)cc1OC	ZINC000008739593	554641219	/nfs/dbraw/zinc/64/12/19/554641219.db2.gz	DYHRRBLSHGDLNY-JOCHJYFZSA-N	1	2	467.522	2.399	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1	ZINC000008827259	554717292	/nfs/dbraw/zinc/71/72/92/554717292.db2.gz	NWAKDMNIVYGMNQ-QFIPXVFZSA-N	1	2	461.522	2.338	50	30		JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccncc2)c1C	ZINC000008860141	554756804	/nfs/dbraw/zinc/75/68/04/554756804.db2.gz	OJLFLHFFAPEQOQ-NRFANRHFSA-N	1	2	482.537	2.114	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(F)c1	ZINC000013693075	555588002	/nfs/dbraw/zinc/58/80/02/555588002.db2.gz	YXPAVCOHUIJPHY-NRFANRHFSA-N	1	2	456.518	2.477	50	30		JEEALO
COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCC[NH+]1CCOCC1	ZINC000013721452	555597135	/nfs/dbraw/zinc/59/71/35/555597135.db2.gz	NSJRSVSESMBACQ-OAQYLSRUSA-N	1	2	454.527	2.336	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2cccnc2)c(O)c1	ZINC000020309439	555766504	/nfs/dbraw/zinc/76/65/04/555766504.db2.gz	XELDRISTXRNMTQ-OAQYLSRUSA-N	1	2	453.495	2.096	50	30		JEEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)CC2)cc1	ZINC000023956546	556105605	/nfs/dbraw/zinc/10/56/05/556105605.db2.gz	QLCNOTXMAKCHLG-UHFFFAOYSA-N	1	2	477.590	2.064	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2	ZINC000012758963	556108879	/nfs/dbraw/zinc/10/88/79/556108879.db2.gz	IZIDPJVGGLVGFP-NRFANRHFSA-N	1	2	454.479	2.351	50	30		JEEALO
COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000008438648	569589537	/nfs/dbraw/zinc/58/95/37/569589537.db2.gz	KJQKEZXWBMSRFE-FQEVSTJZSA-N	1	2	454.479	2.367	50	30		JEEALO
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c(OC)c1	ZINC000102929091	569827540	/nfs/dbraw/zinc/82/75/40/569827540.db2.gz	QMLZKLIPWOWJRR-MRJHHRETSA-N	1	2	456.495	2.441	50	30		JEEALO
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1	ZINC000102487336	130141462	/nfs/dbraw/zinc/14/14/62/130141462.db2.gz	LEDZNVXNZMOSMT-HFEWCJDKSA-N	1	2	461.522	2.182	50	30		JEEALO
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1	ZINC000102742719	130286148	/nfs/dbraw/zinc/28/61/48/130286148.db2.gz	ZCZZNXYFPUZARS-MRJHHRETSA-N	1	2	455.486	2.373	50	30		JEEALO
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccc2F)c(C)n1	ZINC000102746821	130287971	/nfs/dbraw/zinc/28/79/71/130287971.db2.gz	XJZLHWUILCOJGM-JBCNATCCSA-N	1	2	454.502	2.377	50	30		JEEALO
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000009846280	521462963	/nfs/dbraw/zinc/46/29/63/521462963.db2.gz	DQTLHBLRTAKXRH-QFQHGQMMSA-N	1	2	461.540	2.205	50	30		JEEALO
COc1cc2c(cc1OC)C[N@H+](C[C@H]1Nc3cc(OC)c(OC)cc3C(=O)N1CC#N)CC2	ZINC000009433870	523032589	/nfs/dbraw/zinc/03/25/89/523032589.db2.gz	OZDPDMVNFXJLEZ-QHCPKHFHSA-N	1	2	452.511	2.497	50	30	biogenic	JEEALO
COc1cc2c(cc1OC)C[N@@H+](C[C@H]1Nc3cc(OC)c(OC)cc3C(=O)N1CC#N)CC2	ZINC000009433870	523032595	/nfs/dbraw/zinc/03/25/95/523032595.db2.gz	OZDPDMVNFXJLEZ-QHCPKHFHSA-N	1	2	452.511	2.497	50	30	biogenic	JEEALO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccccn2)c1C	ZINC000004014604	524020761	/nfs/dbraw/zinc/02/07/61/524020761.db2.gz	FFWNUSOXFFMUCC-OAQYLSRUSA-N	1	2	482.537	2.114	50	30		JEEALO
N#CCn1c(CN2CC[NH+](CC(=O)N3CCCC3)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000022787139	526487538	/nfs/dbraw/zinc/48/75/38/526487538.db2.gz	KMAPRWNEMJNZEA-UHFFFAOYSA-N	1	2	476.606	2.389	50	30		JEEALO
N#CCn1c(CN2CC[NH+](CC(=O)NC3CC3)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000022788269	526487681	/nfs/dbraw/zinc/48/76/81/526487681.db2.gz	SPBAERDSRSPAER-UHFFFAOYSA-N	1	2	462.579	2.045	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000009244152	526951112	/nfs/dbraw/zinc/95/11/12/526951112.db2.gz	SHAJBJMKHOKTMN-AYWGPLOBSA-N	1	2	480.517	2.307	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccco2)cc1OC	ZINC000102865824	536564271	/nfs/dbraw/zinc/56/42/71/536564271.db2.gz	SNKZXFXJFFZFLG-JBCNATCCSA-N	1	2	456.495	2.441	50	30		JEEALO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2cccnc2)cc1F	ZINC000102742013	536565699	/nfs/dbraw/zinc/56/56/99/536565699.db2.gz	UNQWXHJYUQAHKQ-MRJHHRETSA-N	1	2	455.486	2.373	50	30		JEEALO
S=C(N/N=C/c1ccc(N2CCOCC2)cc1)N/[NH+]=C/c1ccc(N2CCOCC2)cc1	ZINC000001080651	553905647	/nfs/dbraw/zinc/90/56/47/553905647.db2.gz	JGHPSJVADTZQOZ-WZGDJCGDSA-N	1	2	452.584	2.192	50	30		JEEALO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+]1CCOCC1	ZINC000002489135	554227028	/nfs/dbraw/zinc/22/70/28/554227028.db2.gz	LJLDJNVUZZNITH-AREMUKBSSA-N	1	2	479.508	2.257	50	30		JEEALO
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccc(F)cc1	ZINC000013723953	555599460	/nfs/dbraw/zinc/59/94/60/555599460.db2.gz	BVMCPGMJWHAAHD-OAQYLSRUSA-N	1	2	456.518	2.477	50	30		JEEALO
O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCCO2	ZINC000020228520	555719131	/nfs/dbraw/zinc/71/91/31/555719131.db2.gz	UIXKJUYGNBKICR-JOCHJYFZSA-N	1	2	465.506	2.153	50	30		JEEALO
N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	ZINC000023408260	556051738	/nfs/dbraw/zinc/05/17/38/556051738.db2.gz	DCMYDGWLTSHCLM-GOSISDBHSA-N	1	2	480.384	2.067	50	30		JEEALO
N#Cc1ccc(C[NH+]2CCN(C(=O)CNC(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)cc1	ZINC000023817607	556089392	/nfs/dbraw/zinc/08/93/92/556089392.db2.gz	DKVSWTBUVBSLQC-UHFFFAOYSA-N	1	2	488.375	2.055	50	30		JEEALO
N#Cc1ccsc1NC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	ZINC000023873174	556096579	/nfs/dbraw/zinc/09/65/79/556096579.db2.gz	KETQJESVAJOXKF-UHFFFAOYSA-N	1	2	476.580	2.116	50	30		JEEALO