smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253684425	717168041	/nfs/dbraw/zinc/16/80/41/717168041.db2.gz	LETHFKJQPLZEST-OOWIMERYSA-O	1	0	440.567	4.057	1	30		IIEFRO
N#Cc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1	ZINC000013586544	562995364	/nfs/dbraw/zinc/99/53/64/562995364.db2.gz	GKCVNAHJIZRKPK-VWLOTQADSA-N	1	0	430.596	4.434	1	30		IIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	ZINC000013589492	562996391	/nfs/dbraw/zinc/99/63/91/562996391.db2.gz	DZJIZUHWPKFMQZ-HHHXNRCGSA-N	1	0	447.542	4.051	1	30		IIEFRO
COc1cccc(Cn2c(C(=O)NC3CC[NH+](C(C)C)CC3)c(C#N)c3cccc(C)c32)c1	ZINC000013646546	562998693	/nfs/dbraw/zinc/99/86/93/562998693.db2.gz	ZQRWCINGUCSZGO-UHFFFAOYSA-N	1	0	444.579	4.481	1	30		IIEFRO
COc1ccc2nccc([C@@H]3CN(C4CC[NH+](Cc5ccc(C#N)cc5)CC4)C(=O)O3)c2c1	ZINC000028893616	563068577	/nfs/dbraw/zinc/06/85/77/563068577.db2.gz	LZRXJGYRQJPRJM-VWLOTQADSA-N	1	0	442.519	4.273	1	30		IIEFRO
COc1ccccc1-c1ccc(-c2ccc(Oc3ccccc3)cc2)n1CC(=O)NC(N)=[NH2+]	ZINC000029039676	563071878	/nfs/dbraw/zinc/07/18/78/563071878.db2.gz	ZDNVQEQIIODDSY-UHFFFAOYSA-N	1	0	440.503	4.423	1	30		IIEFRO
Cc1cc(C)c(Nc2nc(N)nc(NC3CC[NH+](Cc4ccc(C#N)cc4)CC3)n2)c(C)c1	ZINC000084711236	563177432	/nfs/dbraw/zinc/17/74/32/563177432.db2.gz	QVHRAZSLQZWWFZ-UHFFFAOYSA-N	1	0	442.571	4.071	1	30		IIEFRO
C/C(=N\OCC[NH3+])c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000095574545	563185422	/nfs/dbraw/zinc/18/54/22/563185422.db2.gz	MAIRRISEQUGPIE-DHRITJCHSA-N	1	0	433.896	4.004	1	30	in-vitro	IIEFRO
COc1cc(CNC(=S)NCCc2ccc(Cl)cc2)ccc1OCC[N+](C)(C)C	ZINC000013605009	562997128	/nfs/dbraw/zinc/99/71/28/562997128.db2.gz	RILNWDUXHGUFOF-UHFFFAOYSA-O	1	0	437.029	4.052	1	30		IIEFRO
COc1ccc([S@@](=O)c2ccc([C@@H](C#N)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1	ZINC000022447300	563025553	/nfs/dbraw/zinc/02/55/53/563025553.db2.gz	BFELQLHLUNQIHL-OOWIMERYSA-N	1	0	437.609	4.377	1	30	in-vitro	IIEFRO
CCC[C@@]12c3c4c(O)ccc3C[C@@H]([NH2+]C)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@]2(C)O4	ZINC000027420192	563042028	/nfs/dbraw/zinc/04/20/28/563042028.db2.gz	PEAVSPVCAZROFP-CSZVXOJQSA-N	1	0	447.575	4.252	1	30		IIEFRO
C=C(C(=O)OCCCCCC[NH+]1CCN(C)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	ZINC000073294830	563171996	/nfs/dbraw/zinc/17/19/96/563171996.db2.gz	WPJBAGILMUDPDX-PMOQBDJRSA-N	1	0	430.633	4.235	1	30		IIEFRO
COc1ccc(CC[N@H+](C)CCC[C@@](C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC	ZINC000082151764	563173246	/nfs/dbraw/zinc/17/32/46/563173246.db2.gz	MOHIPCKXXCQYJQ-VWLOTQADSA-N	1	0	426.557	4.487	1	30		IIEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@@H]1CC[C@@H]2C=C[C@@H]3[C@@H](O)C=CO[C@@H]3[C@H]2C1	ZINC000085544800	291377978	/nfs/dbraw/zinc/37/79/78/291377978.db2.gz	WCTBBJXLXOREDQ-JGUJFXMRSA-N	1	0	437.624	4.249	1	30	biogenic,in-vitro	IIEFRO
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@@H]2C	ZINC000008659935	562960296	/nfs/dbraw/zinc/96/02/96/562960296.db2.gz	CLEXYFLHGFJONT-KUSHFWDVSA-N	1	0	425.613	4.181	1	30		IIEFRO
CCCCCCC[N@@H+]1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](CO)C1	ZINC000009574456	562973418	/nfs/dbraw/zinc/97/34/18/562973418.db2.gz	WVNRQLPWQFLZGA-RXVVDRJESA-N	1	0	428.577	4.018	1	30		IIEFRO
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH2+]C3CCN(Cc4ccccc4)CC3)[C@@H]2CC1	ZINC000040919171	563112038	/nfs/dbraw/zinc/11/20/38/563112038.db2.gz	NTBQYPSOKPQVGJ-CAAOAFHJSA-N	1	0	438.612	4.076	1	30		IIEFRO
C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CC[NH2+]1	ZINC000040953183	563114282	/nfs/dbraw/zinc/11/42/82/563114282.db2.gz	ZBEWUYNNNHETOS-IBGZPJMESA-N	1	0	442.538	4.088	1	30		IIEFRO
C[N@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1	ZINC000045167215	563122340	/nfs/dbraw/zinc/12/23/40/563122340.db2.gz	YKGAALQDKCDQKX-UHFFFAOYSA-N	1	0	443.526	4.445	1	30		IIEFRO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN(C)CC[NH+](C)C	ZINC000045169017	563122670	/nfs/dbraw/zinc/12/26/70/563122670.db2.gz	YZIADYLVLHKNEP-UHFFFAOYSA-N	1	0	442.563	4.480	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169366527	581094488	/nfs/dbraw/zinc/09/44/88/581094488.db2.gz	MAYZCMPFYBSQGF-ZFFYZDHPSA-N	1	0	427.670	4.221	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159318	581094672	/nfs/dbraw/zinc/09/46/72/581094672.db2.gz	MAYZCMPFYBSQGF-VPBXCIAMSA-N	1	0	427.670	4.221	1	30		IIEFRO
CC1(C)O[C@]23[C@@H]4CCC[C@@H]5Cc6ccc(O)cc6CC#C[C@H]2[C@@]([NH3+])(CCO)[C@H]1C[C@@H]3CC[C@H]54	ZINC000085543171	291379792	/nfs/dbraw/zinc/37/97/92/291379792.db2.gz	MPGAEWDHGTYKQH-YNBGELFLSA-N	1	0	449.635	4.200	1	30	biogenic,in-vitro	IIEFRO
N#Cc1ccc(N2CC[NH+](CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1	ZINC000013586557	562995401	/nfs/dbraw/zinc/99/54/01/562995401.db2.gz	SUIRQMAMPLLXCL-AREMUKBSSA-N	1	0	430.596	4.434	1	30		IIEFRO
CC[NH+](CC)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1	ZINC000013682399	563000944	/nfs/dbraw/zinc/00/09/44/563000944.db2.gz	FQGVUAQWOXXERW-UHFFFAOYSA-N	1	0	425.895	4.450	1	30		IIEFRO
C[NH+](C)CCNc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1	ZINC000026294435	563031000	/nfs/dbraw/zinc/03/10/00/563031000.db2.gz	WNIQSRHIPAYLOJ-UHFFFAOYSA-N	1	0	442.354	4.358	1	30		IIEFRO
CC(C)(Cc1nc2ccccc2s1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1	ZINC000028564669	563057757	/nfs/dbraw/zinc/05/77/57/563057757.db2.gz	HJTHIAADVAAZSA-FGZHOGPDSA-N	1	0	434.609	4.104	1	30		IIEFRO
C[NH+]1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1	ZINC000028958179	563070505	/nfs/dbraw/zinc/07/05/05/563070505.db2.gz	OQXYQZMSUBLQAU-UHFFFAOYSA-N	1	0	428.584	4.146	1	30		IIEFRO
COC1=C[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)[C@H](C)[C@@H](c2ccccc2)CC1=O	ZINC000036381826	563093856	/nfs/dbraw/zinc/09/38/56/563093856.db2.gz	FRUIFADQDPPQBP-YNJKOYDBSA-N	1	0	446.591	4.306	3	30		IIEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)C[NH2+]C2CCCC2)c(OC)c1	ZINC000043450349	563120397	/nfs/dbraw/zinc/12/03/97/563120397.db2.gz	KPCUGFKQTXBKII-JOCHJYFZSA-N	1	0	434.621	4.334	1	30		IIEFRO
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(C[NH3+])cc2)cc1	ZINC000073239955	563171177	/nfs/dbraw/zinc/17/11/77/563171177.db2.gz	WHSLYGCYTWRIIJ-DEOSSOPVSA-N	1	0	442.515	4.499	1	30		IIEFRO
CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000169302696	557201086	/nfs/dbraw/zinc/20/10/86/557201086.db2.gz	CLEXYFLHGFJONT-UUCMPJOSSA-N	1	0	425.613	4.181	1	30		IIEFRO
CCOCCCn1cnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21	ZINC000002311368	562926919	/nfs/dbraw/zinc/92/69/19/562926919.db2.gz	SNOXHUUUATZTNV-UHFFFAOYSA-N	1	0	437.745	4.049	3	30		IIEFRO
CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2ccc(C#N)cc2)CC1)c1ccccc1	ZINC000022927280	563026010	/nfs/dbraw/zinc/02/60/10/563026010.db2.gz	AIUHTXFROGPELY-HHHXNRCGSA-N	1	0	430.596	4.452	1	30		IIEFRO
O=C(/C=C/c1cccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)c1)c1ccccc1	ZINC000028890992	563068375	/nfs/dbraw/zinc/06/83/75/563068375.db2.gz	XWUHPESUOYAFGI-BOMYWPOKSA-N	1	0	442.559	4.145	1	30		IIEFRO
C#Cc1ccc(NC(=O)c2ccc(C(=[NH2+])N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1	ZINC000034242229	563085973	/nfs/dbraw/zinc/08/59/73/563085973.db2.gz	BBDOHZPQWBJWKI-UHFFFAOYSA-N	1	0	445.910	4.108	1	30		IIEFRO
COC1=C[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)[C@@H](C)[C@H](c2ccccc2)CC1=O	ZINC000038142258	563096035	/nfs/dbraw/zinc/09/60/35/563096035.db2.gz	FRUIFADQDPPQBP-AMDXRBSFSA-N	1	0	446.591	4.306	3	30		IIEFRO
C=CC(=O)[C@@H](CC[NH+](C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1	ZINC000040835667	563107205	/nfs/dbraw/zinc/10/72/05/563107205.db2.gz	CNGROPLMDXUVBB-INIZCTEOSA-N	1	0	440.345	4.321	1	30		IIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(CN2CC[NH+](C)CC2)nc1	ZINC000045245385	563126461	/nfs/dbraw/zinc/12/64/61/563126461.db2.gz	RCKVYOXLMHAPMO-UHFFFAOYSA-N	1	0	437.551	4.296	1	30		IIEFRO
N#Cc1ccccc1C[NH+]1CCC(COc2ccc(I)cc2)CC1	ZINC000013605808	562997281	/nfs/dbraw/zinc/99/72/81/562997281.db2.gz	YKWMTMFWNNHUDV-UHFFFAOYSA-N	1	0	432.305	4.454	1	30		IIEFRO
C=C(C)C[N@H+]1CC[C@@]23c4c5c(OC)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5	ZINC000028523503	563056281	/nfs/dbraw/zinc/05/62/81/563056281.db2.gz	ILJDFKSSKHJSNQ-ORZNUPDKSA-N	1	0	428.532	4.042	1	30		IIEFRO
Cc1ccc(C#Cc2ccc(C(=O)N3CCC4(COc5ccc(C[NH3+])cc54)CC3)o2)cc1	ZINC000029126418	563074662	/nfs/dbraw/zinc/07/46/62/563074662.db2.gz	JWLKWQWPVWSOGN-UHFFFAOYSA-N	1	0	426.516	4.013	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169366525	581094535	/nfs/dbraw/zinc/09/45/35/581094535.db2.gz	MAYZCMPFYBSQGF-ZGFBMJKBSA-N	1	0	427.670	4.221	1	30		IIEFRO
Cn1cncc1[C@@](C)([NH3+])c1ccc(C#N)c(Oc2cccc([C@@H]3CCCCN(C)C3=O)c2)c1	ZINC000013523557	562991502	/nfs/dbraw/zinc/99/15/02/562991502.db2.gz	DXJRWWRZZPRGJB-NVQXNPDNSA-N	1	0	443.551	4.032	1	30		IIEFRO
COC(=O)[C@@](C#N)(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	ZINC000013802191	563007980	/nfs/dbraw/zinc/00/79/80/563007980.db2.gz	ZPCLXACRKOAOMM-HSZRJFAPSA-N	1	0	426.944	4.038	1	30		IIEFRO
CCC[C@]12Cc3cc(OCC(=O)NCC[NH+](C)C)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027899922	563048336	/nfs/dbraw/zinc/04/83/36/563048336.db2.gz	TZALPACAEZBKFH-QFIPXVFZSA-N	1	0	439.383	4.139	1	30		IIEFRO
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1C(=O)c1cccc(C#N)c1	ZINC000028567304	563058332	/nfs/dbraw/zinc/05/83/32/563058332.db2.gz	IPNWHQDAWHERHU-CLJLJLNGSA-N	1	0	441.575	4.288	1	30		IIEFRO
O=C(/C=C/c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)c1ccccc1	ZINC000028891028	563068387	/nfs/dbraw/zinc/06/83/87/563068387.db2.gz	YWWWPDNCUYNBFG-KWAUPFKJSA-N	1	0	442.559	4.145	1	30		IIEFRO
COc1cc(/C(C)=N\N)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1	ZINC000036238017	563092194	/nfs/dbraw/zinc/09/21/94/563092194.db2.gz	SVGACMULNZOBGU-YUMHPJSZSA-N	1	0	440.519	4.307	1	30		IIEFRO
C[NH+](C)CC(C)(C)Cn1c2ccc(/C=C/C(=O)NO)cc2nc1SCc1ccccc1	ZINC000036426064	563095236	/nfs/dbraw/zinc/09/52/36/563095236.db2.gz	JISPBCDLHOSGLR-ACCUITESSA-N	1	0	438.597	4.435	1	30		IIEFRO
C[N@+]1(CC(=O)c2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253684413	717167884	/nfs/dbraw/zinc/16/78/84/717167884.db2.gz	LETHFKJQPLZEST-FKAPRUDGSA-O	1	0	440.567	4.057	1	30		IIEFRO
COc1ccc2nccc([C@H]3CN(C4CC[NH+](Cc5ccc(C#N)cc5)CC4)C(=O)O3)c2c1	ZINC000028893622	563068629	/nfs/dbraw/zinc/06/86/29/563068629.db2.gz	LZRXJGYRQJPRJM-RUZDIDTESA-N	1	0	442.519	4.273	1	30		IIEFRO
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CC[NH+](C)CC1	ZINC000045201605	563124696	/nfs/dbraw/zinc/12/46/96/563124696.db2.gz	XLNDMRJADBFYDD-UHFFFAOYSA-N	1	0	440.547	4.234	1	30		IIEFRO
Cc1cc2c(ccc(Oc3ncnc(N)c3/C=N/OCCC[NH+]3CCCCC3)c2F)[nH]1	ZINC000072176222	563165587	/nfs/dbraw/zinc/16/55/87/563165587.db2.gz	QADLZNLIKZMUHL-UVHMKAGCSA-N	1	0	426.496	4.006	1	30		IIEFRO
COc1ccc2c(c1OCc1ccc(F)cc1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687530	563175761	/nfs/dbraw/zinc/17/57/61/563175761.db2.gz	YKMCDRJVHXKYMH-BVFVYWQFSA-N	1	0	437.511	4.031	1	30		IIEFRO
COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCCc1ccc(O)c(/C=N/O)n1)CC2	ZINC000095575047	563185512	/nfs/dbraw/zinc/18/55/12/563185512.db2.gz	SBGQSOCRQDSAMF-RBABYGSYSA-N	1	0	447.535	4.193	1	30		IIEFRO
Cn1c(Br)c(Br)[n+](CC(=O)c2ccccc2)c1-c1ccccc1	ZINC000095589993	563189835	/nfs/dbraw/zinc/18/98/35/563189835.db2.gz	KMRCFYRJHDCYGX-UHFFFAOYSA-N	1	0	435.139	4.388	1	30		IIEFRO
O=C(Nc1cccc(F)c1)N1CCCC[N@@H+]2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	ZINC000095874511	563194790	/nfs/dbraw/zinc/19/47/90/563194790.db2.gz	DOLYNPQUDYQKRG-KKUQBAQOSA-N	1	0	447.554	4.044	1	30		IIEFRO
CC1(C)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCCO)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1CCC[C@H]3C1	ZINC000085543196	291379789	/nfs/dbraw/zinc/37/97/89/291379789.db2.gz	RDAYGVRACNSMFC-FAYKYNDKSA-N	1	0	437.624	4.344	1	30	biogenic,in-vitro	IIEFRO
N#CCCC[N@H+](CCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	ZINC000013438588	562986158	/nfs/dbraw/zinc/98/61/58/562986158.db2.gz	OSAUGWDHZYWLTI-AREMUKBSSA-N	1	0	432.612	4.068	1	30		IIEFRO
CCOC(=O)[C@@](C#N)(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	ZINC000013802182	563007988	/nfs/dbraw/zinc/00/79/88/563007988.db2.gz	FLCHLKRLUODAAE-XMMPIXPASA-N	1	0	440.971	4.428	1	30		IIEFRO
[NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1	ZINC000013816133	563009303	/nfs/dbraw/zinc/00/93/03/563009303.db2.gz	GHJQICOITUKHSP-QGZVFWFLSA-N	1	0	431.371	4.171	1	30		IIEFRO
C[NH+](C)CCO/N=C\CC[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000026397859	563031811	/nfs/dbraw/zinc/03/18/11/563031811.db2.gz	IESYRFMTAXZLKS-MTTZAKFUSA-N	1	0	434.665	4.465	1	30		IIEFRO
C[C@]12C=C(C(F)(F)F)NN1C(=[NH2+])N=C2Nc1ccc(Br)c(C(F)(F)F)c1	ZINC000028821116	563065348	/nfs/dbraw/zinc/06/53/48/563065348.db2.gz	IYUNEWBEIPQKOL-GFCCVEGCSA-N	1	0	442.161	4.209	1	30		IIEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1cccc(F)c1	ZINC000029039721	563071930	/nfs/dbraw/zinc/07/19/30/563071930.db2.gz	QIGAPYOLHNQWFE-UHFFFAOYSA-N	1	0	442.494	4.340	1	30		IIEFRO
CSc1ccccc1N1CC[NH+](CCCCCC(=O)NCc2ccc(C#N)cc2)CC1	ZINC000040953516	563114270	/nfs/dbraw/zinc/11/42/70/563114270.db2.gz	YNLUQPIXLUASOD-UHFFFAOYSA-N	1	0	436.625	4.279	1	30	in-vitro	IIEFRO
C=CCN1C[C@H]2[N@H+](Cc3ccc(OC)cc3OC)C[C@@H]1CC[C@]21Cc2ccccc2CO1	ZINC000040953949	563114384	/nfs/dbraw/zinc/11/43/84/563114384.db2.gz	FZPKMCRWIWTZRY-RNJDCESWSA-N	1	0	434.580	4.050	1	30		IIEFRO
CCC[NH2+]Cc1ccc(-c2ccc(CN(CCOC)C(=O)c3cccc(C#N)c3)cc2)nc1	ZINC000045302466	563129469	/nfs/dbraw/zinc/12/94/69/563129469.db2.gz	ZLZMZPNOIIGNJH-UHFFFAOYSA-N	1	0	442.563	4.409	1	30		IIEFRO
CN(C)c1ccc(C#Cc2nc3cc(F)ccc3nc2OCCC[NH+]2CCCCC2)cc1	ZINC000064548321	563155454	/nfs/dbraw/zinc/15/54/54/563155454.db2.gz	JDAUTRPDZLXABY-UHFFFAOYSA-N	1	0	432.543	4.490	1	30		IIEFRO
CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(F)c2)[NH+]=C1NCCc1c[nH]c2ccccc12	ZINC000066148768	563159604	/nfs/dbraw/zinc/15/96/04/563159604.db2.gz	BTCBDZRKBKOILI-HSZRJFAPSA-N	1	0	434.515	4.319	1	30		IIEFRO
O=C(NC1CCCCC1)c1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1	ZINC000073219785	563170402	/nfs/dbraw/zinc/17/04/02/563170402.db2.gz	OINRDKHSDNWICI-NDEPHWFRSA-N	1	0	444.575	4.350	1	30		IIEFRO
COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCCc1ccnc(/C=N/O)c1O)CC2	ZINC000095573280	563185084	/nfs/dbraw/zinc/18/50/84/563185084.db2.gz	VPVGQINAOQRXHE-GLYRRZRCSA-N	1	0	447.535	4.193	1	30		IIEFRO
CC[NH+](CC)CCSc1nc2[nH]cc(C#N)c2c(-c2cc(OC)c(C#N)cc2Cl)n1	ZINC000095575571	563185715	/nfs/dbraw/zinc/18/57/15/563185715.db2.gz	HKUOVWSDWHZGOB-UHFFFAOYSA-N	1	0	440.960	4.464	1	30		IIEFRO
C=C(CCCc1ccccc1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1	ZINC000085549834	291377990	/nfs/dbraw/zinc/37/79/90/291377990.db2.gz	OYAMKNVRTYIEMY-AZQMGYJQSA-N	1	0	427.633	4.008	1	30	biogenic,in-vitro	IIEFRO
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4cccc5oc(C(N)=O)cc54)CC3)c2c1	ZINC000013582549	562994807	/nfs/dbraw/zinc/99/48/07/562994807.db2.gz	WVUXEQNDACAHHK-UHFFFAOYSA-N	1	0	441.535	4.030	1	30		IIEFRO
C[NH+](C)CC(C)(C)Cn1c(CCCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21	ZINC000038335032	563097524	/nfs/dbraw/zinc/09/75/24/563097524.db2.gz	YZWYWVZSKGQILC-JQIJEIRASA-N	1	0	434.584	4.318	1	30		IIEFRO
C[NH+](C)CCON=C1c2ccccc2N=C1C1C(=O)Nc2c1cccc2Br	ZINC000040567109	563104950	/nfs/dbraw/zinc/10/49/50/563104950.db2.gz	CYXGVPFAWCPIFH-HKOYGPOVSA-N	1	0	427.302	4.053	1	30		IIEFRO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1C[NH+]1CCC(O)CC1	ZINC000045196349	563124578	/nfs/dbraw/zinc/12/45/78/563124578.db2.gz	LEPBTSNYGDIECI-UHFFFAOYSA-N	1	0	441.531	4.443	1	30		IIEFRO
CC(=O)NC1CC[NH+](CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1	ZINC000045365387	563132970	/nfs/dbraw/zinc/13/29/70/563132970.db2.gz	CGZJWCJQOOVDSV-HWKANZROSA-N	1	0	442.567	4.490	1	30		IIEFRO
C/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@H]5O[C@@]5([C@H](C)[NH2+]C)[C@@]4(C)CC[C@@H]32)C1=O	ZINC000095911351	291377370	/nfs/dbraw/zinc/37/73/70/291377370.db2.gz	LVAFERHGCLNOLQ-RPOKZLQZSA-N	1	0	440.628	4.140	1	30	biogenic,in-vitro	IIEFRO
COc1ccc([S@@](=O)c2ccc([C@H](C#N)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1	ZINC000022944567	563026944	/nfs/dbraw/zinc/02/69/44/563026944.db2.gz	BFELQLHLUNQIHL-VVFBEHOQSA-N	1	0	437.609	4.377	1	30	in-vitro	IIEFRO
C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CC[NH2+]CC2)CC1	ZINC000026378981	563031361	/nfs/dbraw/zinc/03/13/61/563031361.db2.gz	XOZKVVSXDCLNPX-UHFFFAOYSA-N	1	0	440.609	4.005	1	30		IIEFRO
COC1=C[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)[C@H](C)[C@H](c2ccccc2)CC1=O	ZINC000036381759	563093853	/nfs/dbraw/zinc/09/38/53/563093853.db2.gz	FRUIFADQDPPQBP-ZPZUNKDASA-N	1	0	446.591	4.306	3	30		IIEFRO
CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)C[NH2+]C2CCCC2)c(OC)c1	ZINC000043450351	563120426	/nfs/dbraw/zinc/12/04/26/563120426.db2.gz	KPCUGFKQTXBKII-QFIPXVFZSA-N	1	0	434.621	4.334	1	30		IIEFRO
Cc1c(Br)c(/C=N/O)sc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1	ZINC000045196294	563124571	/nfs/dbraw/zinc/12/45/71/563124571.db2.gz	WGHKMTYVVRUFBQ-FOKLQQMPSA-N	1	0	449.374	4.060	1	30		IIEFRO
CCCCCCCCC[C@@](O)(C(N)=O)c1cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c1	ZINC000049771301	563139457	/nfs/dbraw/zinc/13/94/57/563139457.db2.gz	VGASXFKDVMQRFL-VWLOTQADSA-N	1	0	433.637	4.397	1	30		IIEFRO
Cc1ccc(CCOCC#Cc2cccc(C#CCOCCc3ccc(C)cc3)[n+]2C)cc1	ZINC000095580918	563187373	/nfs/dbraw/zinc/18/73/73/563187373.db2.gz	QBLIMPFEPKNFGN-UHFFFAOYSA-N	1	0	438.591	4.350	1	30		IIEFRO
OC[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@H+]12	ZINC000095603357	563193494	/nfs/dbraw/zinc/19/34/94/563193494.db2.gz	CHIYZMKJZBAWLO-HJOGWXRNSA-N	1	0	434.546	4.405	1	30		IIEFRO
CCCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1SCC[NH+](CC)CC	ZINC000096939265	563199979	/nfs/dbraw/zinc/19/99/79/563199979.db2.gz	YJHSAHHMMJUJQA-ACCUITESSA-N	1	0	436.622	4.341	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000036159325	581094546	/nfs/dbraw/zinc/09/45/46/581094546.db2.gz	MAYZCMPFYBSQGF-LIONHTAISA-N	1	0	427.670	4.221	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000261135901	581094579	/nfs/dbraw/zinc/09/45/79/581094579.db2.gz	MAYZCMPFYBSQGF-ROHNOIKCSA-N	1	0	427.670	4.221	1	30		IIEFRO
COC(=O)[C@](C#N)(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	ZINC000013802185	563007998	/nfs/dbraw/zinc/00/79/98/563007998.db2.gz	ZPCLXACRKOAOMM-QHCPKHFHSA-N	1	0	426.944	4.038	1	30		IIEFRO
CC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000028565537	563058056	/nfs/dbraw/zinc/05/80/56/563058056.db2.gz	XTKVHTRFIIBOHL-BBTUJRGHSA-N	1	0	427.545	4.281	1	30		IIEFRO
C=C1[C@H](O)CC[C@H]2[C@](C)(CCC(C)=CC[n+]3cn(C)c4ncnc(N)c43)[C@@H](C)CC[C@@]12C	ZINC000038575986	563098052	/nfs/dbraw/zinc/09/80/52/563098052.db2.gz	VVRFXPZHQHNJQY-SCPKEGHCSA-N	1	0	438.640	4.334	1	30		IIEFRO
C=CC(=O)[C@H](CC[NH+](C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1	ZINC000040835669	563107212	/nfs/dbraw/zinc/10/72/12/563107212.db2.gz	CNGROPLMDXUVBB-MRXNPFEDSA-N	1	0	440.345	4.321	1	30		IIEFRO
CN(c1cc(NC(=O)c2cccs2)ccn1)C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000045193980	563124206	/nfs/dbraw/zinc/12/42/06/563124206.db2.gz	QJYHOTDTFMRDLI-UHFFFAOYSA-N	1	0	431.565	4.368	1	30		IIEFRO
N#Cc1ccccc1CN1CCC([NH+]2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1	ZINC000045506612	563134910	/nfs/dbraw/zinc/13/49/10/563134910.db2.gz	FVBQJCJEQPAJFJ-UHFFFAOYSA-N	1	0	449.986	4.156	1	30		IIEFRO
CO[C@H](C[C@H](CC[N@H+](C)CCCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1	ZINC000064528058	563154754	/nfs/dbraw/zinc/15/47/54/563154754.db2.gz	VNXRIINFDPLDNI-NZQKXSOJSA-N	1	0	434.527	4.427	1	30	in-vitro	IIEFRO
CCCCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1OCC[NH+](CC)CC	ZINC000096939271	563199960	/nfs/dbraw/zinc/19/99/60/563199960.db2.gz	PQKKFQPVWOVMPA-WYMLVPIESA-N	1	0	434.581	4.018	1	30		IIEFRO
N#Cc1cccc(N2CC[NH+](CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1	ZINC000013586555	562995430	/nfs/dbraw/zinc/99/54/30/562995430.db2.gz	AQGOMYFVHABIMM-AREMUKBSSA-N	1	0	430.596	4.434	1	30		IIEFRO
COc1ccc2nc3c(O)n(/N=C/c4ccc(OC)c(C[NH+]5CCCC5)c4)c(C)nc-3c2c1	ZINC000013638915	562998375	/nfs/dbraw/zinc/99/83/75/562998375.db2.gz	ZXHJBZNJUGTASZ-VULFUBBASA-N	1	0	445.523	4.045	1	30		IIEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O	ZINC000027737936	563046477	/nfs/dbraw/zinc/04/64/77/563046477.db2.gz	LENOIHWVGXSICW-NHCUHLMSSA-N	1	0	432.973	4.007	1	30		IIEFRO
COc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)NC(N)=[NH2+])c1	ZINC000029039750	563071887	/nfs/dbraw/zinc/07/18/87/563071887.db2.gz	LWXGOXALZZNYFT-UHFFFAOYSA-N	1	0	440.503	4.423	1	30		IIEFRO
COCCCn1c(CN2c3ccccc3C([N+](=O)C3CCCCC3)C2=O)nc2ccccc21	ZINC000043059987	563117558	/nfs/dbraw/zinc/11/75/58/563117558.db2.gz	RCSPQGGDAGZSOY-QCWLDUFUSA-N	1	0	446.551	4.252	1	30		IIEFRO
Cn1cnc2c1cc(-c1ccc(OCCC3CC[NH2+]CC3)c(C(F)(F)F)c1)nc2C#N	ZINC000058541061	563144188	/nfs/dbraw/zinc/14/41/88/563144188.db2.gz	PBHZOHMBRYRIGB-UHFFFAOYSA-N	1	0	429.446	4.294	1	30		IIEFRO
N#Cc1ccc(N2CC[NH+](CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1	ZINC000013586558	562995396	/nfs/dbraw/zinc/99/53/96/562995396.db2.gz	SUIRQMAMPLLXCL-SANMLTNESA-N	1	0	430.596	4.434	1	30		IIEFRO
N#Cc1cccc(C[NH+]2CCC(COc3ccc(I)cc3)CC2)c1	ZINC000013605806	562997316	/nfs/dbraw/zinc/99/73/16/562997316.db2.gz	KDVKKNQDUOOCON-UHFFFAOYSA-N	1	0	432.305	4.454	1	30		IIEFRO
C[NH+](C)CCOc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1	ZINC000026379175	563031332	/nfs/dbraw/zinc/03/13/32/563031332.db2.gz	JJXJXVIYKKMIKG-UHFFFAOYSA-N	1	0	443.338	4.325	1	30		IIEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O	ZINC000027737930	563046434	/nfs/dbraw/zinc/04/64/34/563046434.db2.gz	LENOIHWVGXSICW-RTWAWAEBSA-N	1	0	432.973	4.007	1	30		IIEFRO
COc1ccc(CC[N@H+](C)CCC[C@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC	ZINC000033975090	563085204	/nfs/dbraw/zinc/08/52/04/563085204.db2.gz	VLSLFQMGJUJBQJ-AREMUKBSSA-N	1	0	438.568	4.383	1	30		IIEFRO
COC1=C[C@H](C(=O)NC2CC[NH+](Cc3ccccc3)CC2)[C@@H](C)[C@@H](c2ccccc2)CC1=O	ZINC000038142257	563096115	/nfs/dbraw/zinc/09/61/15/563096115.db2.gz	FRUIFADQDPPQBP-OPXMRZJTSA-N	1	0	446.591	4.306	3	30		IIEFRO
CC(C)[NH+]1CCC(Oc2ccc3c(cc(C(=O)N4CCC(F)(F)CC4)n3CC#N)c2)CC1	ZINC000040430119	563103344	/nfs/dbraw/zinc/10/33/44/563103344.db2.gz	YNWCMSVQZYRISW-UHFFFAOYSA-N	1	0	444.526	4.288	1	30		IIEFRO
COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCCc1ccc(O)c(/C=N/O)n1)CC2	ZINC000095575046	563185499	/nfs/dbraw/zinc/18/54/99/563185499.db2.gz	SBGQSOCRQDSAMF-XOTBCMANSA-N	1	0	447.535	4.193	1	30		IIEFRO
COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CC[NH+](C)CC3)c(OC)c2)c1	ZINC000095597105	563191808	/nfs/dbraw/zinc/19/18/08/563191808.db2.gz	GOMSKBLQVUFHHS-UHFFFAOYSA-N	1	0	429.524	4.133	1	30	in-vitro	IIEFRO
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5cc(C(N)=O)oc5c4)CC3)c2c1	ZINC000013582547	562994758	/nfs/dbraw/zinc/99/47/58/562994758.db2.gz	SRDHJWOHYPFNTJ-UHFFFAOYSA-N	1	0	441.535	4.030	1	30		IIEFRO
O=S(=O)(NCC[NH+]=C(Nc1ccccc1)Nc1ccccc1)c1cccc2cnccc21	ZINC000027521005	563042752	/nfs/dbraw/zinc/04/27/52/563042752.db2.gz	RBKZOIZXDPUTAD-UHFFFAOYSA-N	1	0	445.548	4.093	1	30		IIEFRO
CCCC[NH2+]C1CCN(C(=O)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1	ZINC000028462695	563055221	/nfs/dbraw/zinc/05/52/21/563055221.db2.gz	APLVXLXWHODIFB-VWLOTQADSA-N	1	0	429.605	4.282	1	30		IIEFRO
N#Cc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)NC(N)=[NH2+])c1	ZINC000029039794	563071921	/nfs/dbraw/zinc/07/19/21/563071921.db2.gz	RYJUPQSLGSFOHE-UHFFFAOYSA-N	1	0	435.487	4.286	1	30		IIEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)[NH+]=C1NCCc1c[nH]c2ccccc12	ZINC000036381726	563093834	/nfs/dbraw/zinc/09/38/34/563093834.db2.gz	BTCBDZRKBKOILI-QHCPKHFHSA-N	1	0	434.515	4.319	1	30		IIEFRO
N#Cc1ccc(-n2ccc(C[NH+]3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1	ZINC000040897852	563110653	/nfs/dbraw/zinc/11/06/53/563110653.db2.gz	ZOJCSYXNGZKDMH-UHFFFAOYSA-N	1	0	448.954	4.162	1	30		IIEFRO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CC[NH+](C)CC1	ZINC000045202414	563124949	/nfs/dbraw/zinc/12/49/49/563124949.db2.gz	SPEKELPWIRCKLE-UHFFFAOYSA-N	1	0	440.547	4.234	1	30		IIEFRO
CCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000073256865	563171427	/nfs/dbraw/zinc/17/14/27/563171427.db2.gz	HIDLSPPSGBLVJB-UYXZNNOOSA-N	1	0	441.568	4.188	1	30		IIEFRO
C[NH+]1CCN(c2ccc(-c3cccc([C@@H](Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1	ZINC000013525727	562991606	/nfs/dbraw/zinc/99/16/06/562991606.db2.gz	MILUUTXLDNUOSK-HHHXNRCGSA-N	1	0	438.575	4.071	1	30		IIEFRO
COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1	ZINC000028604030	563059671	/nfs/dbraw/zinc/05/96/71/563059671.db2.gz	PFYOIMYEJHJBDU-UHFFFAOYSA-N	1	0	448.592	4.114	1	30		IIEFRO
C[NH+](C)CC(C)(C)Cn1c(CCc2ccc(F)cc2)nc2cc(/C=C/C(=O)NO)ccc21	ZINC000038309659	563097347	/nfs/dbraw/zinc/09/73/47/563097347.db2.gz	GBOHZZWBYZOFFN-NTEUORMPSA-N	1	0	438.547	4.067	1	30		IIEFRO
CN1C(=O)C(C2=Nc3ccccc3C2=NOCC[NH+](C)C)c2cccc(Br)c21	ZINC000040565118	563104761	/nfs/dbraw/zinc/10/47/61/563104761.db2.gz	HITUNSGAOLHVND-HKOYGPOVSA-N	1	0	441.329	4.063	1	30		IIEFRO
Cc1cccc(C(=O)Nc2ccnc(N(C)CCC[N@H+](C)Cc3cccc(C#N)c3)c2)c1	ZINC000045167521	563122379	/nfs/dbraw/zinc/12/23/79/563122379.db2.gz	QRKJQZCIOREQIN-UHFFFAOYSA-N	1	0	427.552	4.472	1	30		IIEFRO
N=C(NCc1ccccc1)Nc1nc(-c2ccc(OCCCn3ccnc3)cc2)cs1	ZINC000045193647	563124058	/nfs/dbraw/zinc/12/40/58/563124058.db2.gz	MUPHQPYKAPGHIK-UHFFFAOYSA-N	1	0	432.553	4.212	1	30		IIEFRO
CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000045228761	563125755	/nfs/dbraw/zinc/12/57/55/563125755.db2.gz	RCRNIQAIVFIJFY-UHFFFAOYSA-N	1	0	443.526	4.445	1	30		IIEFRO
CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(C[NH+]4CCCCC4)cc3)c2C)C1=O	ZINC000095590378	563189956	/nfs/dbraw/zinc/18/99/56/563189956.db2.gz	PPDCJMSJRFJLOL-LFVJCYFKSA-N	1	0	447.579	4.430	1	30		IIEFRO
CC1=C2C(=O)[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000169302698	557201091	/nfs/dbraw/zinc/20/10/91/557201091.db2.gz	CLEXYFLHGFJONT-RIQWILOVSA-N	1	0	425.613	4.181	1	30		IIEFRO
N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4cccc5cc(C(N)=O)oc54)CC3)c2c1	ZINC000012356448	562981528	/nfs/dbraw/zinc/98/15/28/562981528.db2.gz	UHUMNQDHQUUJKC-UHFFFAOYSA-N	1	0	441.535	4.030	1	30		IIEFRO
COc1cc2c(cc1OC/C=C/C[NH+]1CCCC1)ncnc2Nc1ccc(C#N)cc1F	ZINC000013472786	562988129	/nfs/dbraw/zinc/98/81/29/562988129.db2.gz	DIZVEEIWWJAIEW-SNAWJCMRSA-N	1	0	433.487	4.424	1	30		IIEFRO
CCNC(=S)N1CC[NH+](CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1	ZINC000029567000	563082728	/nfs/dbraw/zinc/08/27/28/563082728.db2.gz	OYBCSRGOJTYPAE-UHFFFAOYSA-N	1	0	443.661	4.447	1	30		IIEFRO
COc1ccc(CC[N@H+](C)CCC[C@@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC	ZINC000033975091	563085236	/nfs/dbraw/zinc/08/52/36/563085236.db2.gz	VLSLFQMGJUJBQJ-SANMLTNESA-N	1	0	438.568	4.383	1	30		IIEFRO
COCC[NH+]1CCC(c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)CC1	ZINC000040916417	563111443	/nfs/dbraw/zinc/11/14/43/563111443.db2.gz	FHLPPWQXRSKHLJ-QUPMIFSKSA-N	1	0	431.540	4.089	1	30		IIEFRO
CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000045202032	563124945	/nfs/dbraw/zinc/12/49/45/563124945.db2.gz	XMBGBNHNYURAIG-UHFFFAOYSA-N	1	0	443.526	4.445	1	30		IIEFRO
CC1(C)Cc2c(C#N)c(NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)sc2C(C)(C)[NH2+]1	ZINC000052912447	563140935	/nfs/dbraw/zinc/14/09/35/563140935.db2.gz	ILULMWLBQRSXST-UHFFFAOYSA-N	1	0	434.924	4.149	1	30		IIEFRO
COc1ccc(CC[N@H+](C)CCC[C@](C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC	ZINC000082151761	563173262	/nfs/dbraw/zinc/17/32/62/563173262.db2.gz	MOHIPCKXXCQYJQ-RUZDIDTESA-N	1	0	426.557	4.487	1	30		IIEFRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000169302691	557201059	/nfs/dbraw/zinc/20/10/59/557201059.db2.gz	CLEXYFLHGFJONT-WHNFOCFUSA-N	1	0	425.613	4.181	1	30		IIEFRO
N#CCCC[N@H+](CCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1	ZINC000013438591	562986168	/nfs/dbraw/zinc/98/61/68/562986168.db2.gz	OSAUGWDHZYWLTI-SANMLTNESA-N	1	0	432.612	4.068	1	30		IIEFRO
CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2cccc(C#N)c2)CC1)c1ccccc1	ZINC000022927277	563026022	/nfs/dbraw/zinc/02/60/22/563026022.db2.gz	SBYIZUIAZFGYBT-MHZLTWQESA-N	1	0	430.596	4.452	1	30		IIEFRO
NC(=NOCCCOc1cc(Cl)c(Cl)cc1Cl)NC(=[NH2+])NC1CCCCC1	ZINC000027307995	563041276	/nfs/dbraw/zinc/04/12/76/563041276.db2.gz	CWUALTAFBDYBIC-UHFFFAOYSA-N	1	0	436.771	4.109	1	30		IIEFRO
CCC[C@@]12Cc3cc(OCC(=O)NCC[NH+](C)C)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027899928	563048359	/nfs/dbraw/zinc/04/83/59/563048359.db2.gz	TZALPACAEZBKFH-JOCHJYFZSA-N	1	0	439.383	4.139	1	30		IIEFRO
O=C(/C=C/c1cccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)c1)c1ccccc1	ZINC000028890985	563068371	/nfs/dbraw/zinc/06/83/71/563068371.db2.gz	XWUHPESUOYAFGI-ZUSJUXBOSA-N	1	0	442.559	4.145	1	30		IIEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(OCCc2ccccc2)cc1	ZINC000029040217	563071967	/nfs/dbraw/zinc/07/19/67/563071967.db2.gz	MZYNUFFEUICFHZ-UHFFFAOYSA-N	1	0	438.531	4.244	1	30		IIEFRO
[NH3+]Cc1ccc2c(c1)C1(CO2)CCN(C(=O)c2ccc(C#Cc3ccccc3Cl)o2)CC1	ZINC000029126467	563074648	/nfs/dbraw/zinc/07/46/48/563074648.db2.gz	CEHNKAZEKOMTRT-UHFFFAOYSA-N	1	0	446.934	4.358	1	30		IIEFRO
N#Cc1cccc(C[NH+]2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1	ZINC000034802340	563087613	/nfs/dbraw/zinc/08/76/13/563087613.db2.gz	QEVOAVBRSZFZGI-UHFFFAOYSA-N	1	0	436.559	4.492	1	30		IIEFRO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1C[NH+]1CCC(O)CC1	ZINC000045227499	563125596	/nfs/dbraw/zinc/12/55/96/563125596.db2.gz	SQMMODSVEBFZMA-UHFFFAOYSA-N	1	0	441.531	4.443	1	30		IIEFRO
COc1ccncc1-c1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1	ZINC000072113102	563163562	/nfs/dbraw/zinc/16/35/62/563163562.db2.gz	XRYFNEGYEABDIE-ZHACJKMWSA-N	1	0	442.519	4.089	1	30		IIEFRO
C[NH+]1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(C#N)c3)n2)CC1	ZINC000084619480	563174603	/nfs/dbraw/zinc/17/46/03/563174603.db2.gz	LPXXFUOLEXGIOJ-UHFFFAOYSA-N	1	0	428.544	4.113	1	30		IIEFRO
C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022938799	563026545	/nfs/dbraw/zinc/02/65/45/563026545.db2.gz	GWFIDOKEVUDHAB-SWYRRKHMSA-N	1	0	435.612	4.457	1	30		IIEFRO
COc1ccc([S@](=O)c2ccc([C@H](C#N)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1	ZINC000022944571	563027008	/nfs/dbraw/zinc/02/70/08/563027008.db2.gz	BFELQLHLUNQIHL-FKAPRUDGSA-N	1	0	437.609	4.377	1	30	in-vitro	IIEFRO
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CC[NH+](C)CC1	ZINC000045196440	563124567	/nfs/dbraw/zinc/12/45/67/563124567.db2.gz	BAKOBRCTAGSYPV-UHFFFAOYSA-N	1	0	440.547	4.234	1	30		IIEFRO
C[N@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCO)C1CCCCC1	ZINC000045495144	563134302	/nfs/dbraw/zinc/13/43/02/563134302.db2.gz	DJVPXIWPGCQDDH-UHFFFAOYSA-N	1	0	445.567	4.307	1	30		IIEFRO
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2cccnc2)=[NH+][C@@H]1c1ccccc1	ZINC000066136253	563159442	/nfs/dbraw/zinc/15/94/42/563159442.db2.gz	XZIRWFZTHKZGGW-RUZDIDTESA-N	1	0	440.547	4.274	1	30		IIEFRO
COc1ccc2c(c1OCc1cccc(F)c1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687221	563175650	/nfs/dbraw/zinc/17/56/50/563175650.db2.gz	AETSQAWORGYMHV-BVFVYWQFSA-N	1	0	437.511	4.031	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169366526	581094561	/nfs/dbraw/zinc/09/45/61/581094561.db2.gz	MAYZCMPFYBSQGF-ZYQDXHPFSA-N	1	0	427.670	4.221	1	30		IIEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OC)Cc1c2ccccc2n(C)c1[C@@H]3O5	ZINC000013492430	562990658	/nfs/dbraw/zinc/99/06/58/562990658.db2.gz	GGPUEQWICZXJLV-NVSKSXHLSA-N	1	0	428.532	4.013	1	30		IIEFRO
N=C(Nc1ccc2nc(NC3CC[NH+](C4CCOCC4)CC3)sc2c1)c1cccs1	ZINC000028818933	563065025	/nfs/dbraw/zinc/06/50/25/563065025.db2.gz	MTWXMNWWNGOHQM-UHFFFAOYSA-N	1	0	441.626	4.450	1	30		IIEFRO
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1ncc[nH]1	ZINC000043834305	563121391	/nfs/dbraw/zinc/12/13/91/563121391.db2.gz	WPEJEBHKZBUOOO-YADHBBJMSA-N	1	0	447.668	4.088	1	30		IIEFRO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1C[NH+]1CCC(O)CC1	ZINC000045195421	563124422	/nfs/dbraw/zinc/12/44/22/563124422.db2.gz	ZKYPNCZPRRXSGB-UHFFFAOYSA-N	1	0	441.531	4.443	1	30		IIEFRO
C[N@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253684420	717167742	/nfs/dbraw/zinc/16/77/42/717167742.db2.gz	LETHFKJQPLZEST-NJHZRGNWSA-O	1	0	440.567	4.057	1	30		IIEFRO
CC[N@+]1(C)CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000254156474	717170295	/nfs/dbraw/zinc/17/02/95/717170295.db2.gz	PVVGJOSRTAWRER-ZBCIBIBXSA-N	1	0	436.572	4.217	1	30		IIEFRO
C[C@]12CCC[C@@H]3C[C@]4(O1)[C@H](C#CCc1cc(O)ccc1C[C@@H]1CCC[C@@H]4C1)[C@@]([NH3+])(CCO)[C@@H]32	ZINC000085543164	291384873	/nfs/dbraw/zinc/38/48/73/291384873.db2.gz	NYEAHHLFXBAFLV-MAKWEANOSA-N	1	0	449.635	4.344	1	30	biogenic,in-vitro	IIEFRO
CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2ccc(C#N)cc2)CC1)c1ccccc1	ZINC000022927284	563026067	/nfs/dbraw/zinc/02/60/67/563026067.db2.gz	AIUHTXFROGPELY-MHZLTWQESA-N	1	0	430.596	4.452	1	30		IIEFRO
CCCCSc1ccc2n(C)c(-c3ccc(C=NNC(=N)N4CCCC4)cc3)c[n+]2c1	ZINC000026836512	563037338	/nfs/dbraw/zinc/03/73/38/563037338.db2.gz	NNMVUUQGFHIPID-WGOQTCKBSA-N	1	0	435.621	4.277	1	30		IIEFRO
Cc1ccccc1C#Cc1ccc(C(=O)N2CCC3(COc4ccc(C[NH3+])cc43)CC2)o1	ZINC000029126464	563074640	/nfs/dbraw/zinc/07/46/40/563074640.db2.gz	OFDHCIOTFZSNIK-UHFFFAOYSA-N	1	0	426.516	4.013	1	30		IIEFRO
CC[NH+](CC)CCSc1nc(N)c(C#N)c(-c2ccc(Br)cc2)c1C#N	ZINC000035087257	563089330	/nfs/dbraw/zinc/08/93/30/563089330.db2.gz	CHJOKERJEXTLNJ-UHFFFAOYSA-N	1	0	430.375	4.271	1	30		IIEFRO
CCC(CC)[N+](=O)C1=C2C=CCC=C2N(Cc2nc3ccccc3n2CCCOC)C1=O	ZINC000043120320	563118840	/nfs/dbraw/zinc/11/88/40/563118840.db2.gz	BMCGZBRXFQIAEB-RMLRFSFXSA-N	1	0	434.540	4.108	1	30		IIEFRO
COc1ccc2c(c1OCc1ccccc1F)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687528	563175788	/nfs/dbraw/zinc/17/57/88/563175788.db2.gz	LKUHTGWXXHLPOR-ZTEVPRNISA-N	1	0	437.511	4.031	1	30		IIEFRO
C[NH+]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C#N)CC1	ZINC000096272931	563196812	/nfs/dbraw/zinc/19/68/12/563196812.db2.gz	JTSOHDVEOQCKQO-UHFFFAOYSA-N	1	0	443.942	4.230	1	30		IIEFRO
CC[N@+]1(C)CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000254156471	717170131	/nfs/dbraw/zinc/17/01/31/717170131.db2.gz	PVVGJOSRTAWRER-JGJOQUKBSA-N	1	0	436.572	4.217	1	30		IIEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@H]([C@H](O)CCO)C1	ZINC000085544879	291377995	/nfs/dbraw/zinc/37/79/95/291377995.db2.gz	RKXVNMIVGZEWHM-DVZBGLFQSA-N	1	0	443.672	4.477	1	30	biogenic,in-vitro	IIEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCC)Cc1c2ccccc2[nH]c1[C@@H]3O5	ZINC000013492439	562990672	/nfs/dbraw/zinc/99/06/72/562990672.db2.gz	DIAAKKARDRDKAQ-NVSKSXHLSA-N	1	0	428.532	4.393	1	30		IIEFRO
N#CN[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21	ZINC000013905393	563013820	/nfs/dbraw/zinc/01/38/20/563013820.db2.gz	JYAQONBDNYUCHX-UHFFFAOYSA-N	1	0	432.319	4.155	1	30		IIEFRO
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2cccnc2)=[NH+][C@H]1c1ccccc1	ZINC000015937416	563019318	/nfs/dbraw/zinc/01/93/18/563019318.db2.gz	XZIRWFZTHKZGGW-VWLOTQADSA-N	1	0	440.547	4.274	3	30		IIEFRO
N#Cc1ccc2[nH]cc(CCC[N@H+](C3CCC3)[C@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1	ZINC000040937447	563112955	/nfs/dbraw/zinc/11/29/55/563112955.db2.gz	XPYIYGNESFLQAX-LJQANCHMSA-N	1	0	446.526	4.068	1	30	in-vitro	IIEFRO
CCCCCCCCC[C@](O)(C(N)=O)c1cc(C)c(NC(=O)C[NH+](CC)CC)c(C)c1	ZINC000049771300	563139318	/nfs/dbraw/zinc/13/93/18/563139318.db2.gz	VGASXFKDVMQRFL-RUZDIDTESA-N	1	0	433.637	4.397	1	30		IIEFRO
CCCCCCC[N@@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](CO)C1	ZINC000049917620	563140747	/nfs/dbraw/zinc/14/07/47/563140747.db2.gz	WVNRQLPWQFLZGA-GHTZIAJQSA-N	1	0	428.577	4.018	1	30		IIEFRO
OC[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@H+]12	ZINC000095876946	563194884	/nfs/dbraw/zinc/19/48/84/563194884.db2.gz	CHIYZMKJZBAWLO-KMDXXIMOSA-N	1	0	434.546	4.405	1	30		IIEFRO
C[N@@+]1(CC(=O)c2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000253684429	717167862	/nfs/dbraw/zinc/16/78/62/717167862.db2.gz	LETHFKJQPLZEST-VVFBEHOQSA-O	1	0	440.567	4.057	1	30		IIEFRO
CC1(C)O[C@@]23C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]41)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@@H]3C1	ZINC000085543123	291379787	/nfs/dbraw/zinc/37/97/87/291379787.db2.gz	AYCHTKCSJIOQGF-FWFDROFXSA-N	1	0	449.635	4.200	1	30	biogenic,in-vitro	IIEFRO
C[NH+](C)CCCCO/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013808982	563008891	/nfs/dbraw/zinc/00/88/91/563008891.db2.gz	FXNUMPOTJQRZOK-GNDIRSMTSA-N	1	0	434.665	4.465	1	30		IIEFRO
CCCC[NH2+]C1CCN(C(=O)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1	ZINC000028462692	563055152	/nfs/dbraw/zinc/05/51/52/563055152.db2.gz	APLVXLXWHODIFB-RUZDIDTESA-N	1	0	429.605	4.282	1	30		IIEFRO
C[C@@]12C=C(C(F)(F)F)NN1C(=[NH2+])N=C2Nc1ccc(Br)c(C(F)(F)F)c1	ZINC000028821114	563065344	/nfs/dbraw/zinc/06/53/44/563065344.db2.gz	IYUNEWBEIPQKOL-LBPRGKRZSA-N	1	0	442.161	4.209	1	30		IIEFRO
O=C(/C=C/c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)c1ccccc1	ZINC000028891022	563068384	/nfs/dbraw/zinc/06/83/84/563068384.db2.gz	YWWWPDNCUYNBFG-CPAAIMDTSA-N	1	0	442.559	4.145	1	30		IIEFRO
COc1ccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)NC(N)=[NH2+])cc1	ZINC000029040004	563072013	/nfs/dbraw/zinc/07/20/13/563072013.db2.gz	RSPOXCNTFDTLQG-UHFFFAOYSA-N	1	0	440.503	4.423	1	30		IIEFRO
C[N@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1	ZINC000045190263	563123469	/nfs/dbraw/zinc/12/34/69/563123469.db2.gz	DFDDIGLLSFAKEV-UHFFFAOYSA-N	1	0	443.526	4.445	1	30		IIEFRO
OC[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@@H+]21	ZINC000095876948	563194842	/nfs/dbraw/zinc/19/48/42/563194842.db2.gz	CHIYZMKJZBAWLO-VXNXHJTFSA-N	1	0	434.546	4.405	1	30		IIEFRO
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2C1[N+](C)=O	ZINC000100072968	581098254	/nfs/dbraw/zinc/09/82/54/581098254.db2.gz	ZLSVJOBNLADCBL-AZPGRJICSA-N	1	0	428.488	4.011	1	30		IIEFRO
CC1=C2C(=O)[C@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]34C)[C@H]2CC[C@]12O[C@H]1C[C@@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000070451119	291380313	/nfs/dbraw/zinc/38/03/13/291380313.db2.gz	YQGYDJYDIWCHOB-CYXXVJKDSA-N	1	0	427.629	4.261	1	30	biogenic,in-vitro	IIEFRO
N#Cc1cccc(N2CC[NH+](CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)c1	ZINC000013586556	562995472	/nfs/dbraw/zinc/99/54/72/562995472.db2.gz	AQGOMYFVHABIMM-SANMLTNESA-N	1	0	430.596	4.434	1	30		IIEFRO
COc1ccc2c(c1)nc1c(O)n(/N=C/c3ccc(OC)c(C[NH+]4CCCCC4)c3)cnc2-1	ZINC000013639076	562998464	/nfs/dbraw/zinc/99/84/64/562998464.db2.gz	ZYWJLOCMITZVLU-MZJWZYIUSA-N	1	0	445.523	4.127	1	30		IIEFRO
C=CC[N@H+](CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCOc1ccccc1	ZINC000026469451	563032057	/nfs/dbraw/zinc/03/20/57/563032057.db2.gz	XJKAQONIJUXQTN-UHFFFAOYSA-N	1	0	436.552	4.016	1	30		IIEFRO
O=c1[nH]c2cc(C#CC[NH+]3CCC(Cc4ccc(F)cc4)CC3)cc(C(F)(F)F)c2[nH]1	ZINC000028225356	563051812	/nfs/dbraw/zinc/05/18/12/563051812.db2.gz	VMRGCUFUQIECFJ-UHFFFAOYSA-N	1	0	431.433	4.320	1	30		IIEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)C2CCCCC2)cc1	ZINC000029040175	563071970	/nfs/dbraw/zinc/07/19/70/563071970.db2.gz	SAHXKHBVGCARMT-UHFFFAOYSA-N	1	0	443.551	4.141	1	30		IIEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2ccc(F)cc2)ccc1-c1ccc(OCc2ccccc2)cc1	ZINC000029039970	563072016	/nfs/dbraw/zinc/07/20/16/563072016.db2.gz	LJPGVUJLZIKHEX-UHFFFAOYSA-N	1	0	442.494	4.340	1	30		IIEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O	ZINC000040818468	563106955	/nfs/dbraw/zinc/10/69/55/563106955.db2.gz	LENOIHWVGXSICW-SFTDATJTSA-N	1	0	432.973	4.007	1	30		IIEFRO
N#Cc1ccc2[nH]cc(CCC[N@H+](C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1	ZINC000040937449	563112949	/nfs/dbraw/zinc/11/29/49/563112949.db2.gz	XPYIYGNESFLQAX-IBGZPJMESA-N	1	0	446.526	4.068	1	30	in-vitro	IIEFRO
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(C[NH3+])cc2)cc1	ZINC000073239952	563171100	/nfs/dbraw/zinc/17/11/00/563171100.db2.gz	WHSLYGCYTWRIIJ-XMMPIXPASA-N	1	0	442.515	4.499	1	30		IIEFRO
C[NH+]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2O)CC1	ZINC000096272936	563196822	/nfs/dbraw/zinc/19/68/22/563196822.db2.gz	WNJHVJCQNWZLPX-UHFFFAOYSA-N	1	0	434.931	4.064	1	30		IIEFRO
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000169302694	520849234	/nfs/dbraw/zinc/84/92/34/520849234.db2.gz	CLEXYFLHGFJONT-ALSDKCDBSA-N	1	0	425.613	4.181	1	30		IIEFRO
C[NH+]1CCN(c2ccc(-c3cccc([C@H](Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1	ZINC000013525730	562991622	/nfs/dbraw/zinc/99/16/22/562991622.db2.gz	MILUUTXLDNUOSK-MHZLTWQESA-N	1	0	438.575	4.071	1	30		IIEFRO
N#Cc1ccc(CN2CC3(CC[NH+](CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1	ZINC000013743421	563003589	/nfs/dbraw/zinc/00/35/89/563003589.db2.gz	KPIUNSUKMFMRJQ-UHFFFAOYSA-N	1	0	432.499	4.208	1	30		IIEFRO
CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2cccc(C#N)c2)CC1)c1ccccc1	ZINC000022927273	563026081	/nfs/dbraw/zinc/02/60/81/563026081.db2.gz	SBYIZUIAZFGYBT-HHHXNRCGSA-N	1	0	430.596	4.452	1	30		IIEFRO
CCC[C@@]12c3c4c(O)ccc3C[C@H]([NH2+]C)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@]2(C)O4	ZINC000027420197	563042012	/nfs/dbraw/zinc/04/20/12/563042012.db2.gz	PEAVSPVCAZROFP-HQVUIPKPSA-N	1	0	447.575	4.252	1	30		IIEFRO
C[C@@H]1C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1	ZINC000045350448	563132154	/nfs/dbraw/zinc/13/21/54/563132154.db2.gz	DODBARXJZOZRNB-QJIOVAHFSA-N	1	0	447.391	4.478	1	30		IIEFRO
COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCCc1ccnc(/C=N/O)c1O)CC2	ZINC000095573279	563185054	/nfs/dbraw/zinc/18/50/54/563185054.db2.gz	VPVGQINAOQRXHE-ISAGNRBTSA-N	1	0	447.535	4.193	1	30		IIEFRO
C=CCc1cc(C(=O)Nc2cc3ccc(OC4CC[NH+](C)CC4)c(C)c3oc2=O)ccc1O	ZINC000095584047	563188528	/nfs/dbraw/zinc/18/85/28/563188528.db2.gz	NDDVUQGPCWGKDG-UHFFFAOYSA-N	1	0	448.519	4.261	1	30		IIEFRO
OC[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCC[N@H+]12	ZINC000095876949	563194889	/nfs/dbraw/zinc/19/48/89/563194889.db2.gz	CHIYZMKJZBAWLO-WXFUMESZSA-N	1	0	434.546	4.405	1	30		IIEFRO
CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000031895287	717120466	/nfs/dbraw/zinc/12/04/66/717120466.db2.gz	PVVGJOSRTAWRER-FRSNHPPDSA-N	1	0	436.572	4.217	1	30		IIEFRO
C[N+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802162	717124814	/nfs/dbraw/zinc/12/48/14/717124814.db2.gz	LETHFKJQPLZEST-KZQYXEPFSA-O	1	0	440.567	4.057	1	30		IIEFRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)C[NH2+][C@H]1[C@@H]2C	ZINC000006202421	562946533	/nfs/dbraw/zinc/94/65/33/562946533.db2.gz	CLEXYFLHGFJONT-HWBRJJOBSA-N	1	0	425.613	4.181	1	30		IIEFRO
N#Cc1c(N)nc(-c2cccc(O)c2)cc1-c1cccc(NC(=O)CC[NH+]2CCCCC2)c1	ZINC000013488195	562989706	/nfs/dbraw/zinc/98/97/06/562989706.db2.gz	OFYNUAXRLRIVJJ-UHFFFAOYSA-N	1	0	441.535	4.390	1	30		IIEFRO
N#Cc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1	ZINC000013586543	562995356	/nfs/dbraw/zinc/99/53/56/562995356.db2.gz	GKCVNAHJIZRKPK-RUZDIDTESA-N	1	0	430.596	4.434	1	30		IIEFRO
C#Cc1ccc2sc(C(=O)NCCCC[NH+]3CCN(c4ccccc4OC)CC3)cc2c1	ZINC000028604024	563059662	/nfs/dbraw/zinc/05/96/62/563059662.db2.gz	RFLFOJAXSFSCDA-UHFFFAOYSA-N	1	0	447.604	4.223	1	30		IIEFRO
C#Cc1ccc2cc(C(=O)NCCCC[NH+]3CCN(c4ccccc4OC)CC3)sc2c1	ZINC000028604032	563059677	/nfs/dbraw/zinc/05/96/77/563059677.db2.gz	DTLXZNWCYSVXJZ-UHFFFAOYSA-N	1	0	447.604	4.223	1	30		IIEFRO
COc1ccc2c(c1OCc1ccccc1C)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000084687852	563175911	/nfs/dbraw/zinc/17/59/11/563175911.db2.gz	KFXNOFGHTXRFSL-PBDKAQRYSA-N	1	0	433.548	4.200	1	30		IIEFRO
CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2ccccc2C#N)CC1)c1ccccc1	ZINC000022927267	563026075	/nfs/dbraw/zinc/02/60/75/563026075.db2.gz	JPRVZUHYROSQQT-HHHXNRCGSA-N	1	0	430.596	4.452	1	30		IIEFRO
N#Cc1ccc(COc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)NC(N)=[NH2+])cc2)cc1	ZINC000029040215	563071951	/nfs/dbraw/zinc/07/19/51/563071951.db2.gz	ADLPXDDRQKBSPD-UHFFFAOYSA-N	1	0	449.514	4.073	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159309	563091349	/nfs/dbraw/zinc/09/13/49/563091349.db2.gz	MAYZCMPFYBSQGF-RCTAOEEJSA-N	1	0	427.670	4.221	1	30		IIEFRO
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCCc1ccccn1	ZINC000036379162	563093555	/nfs/dbraw/zinc/09/35/55/563093555.db2.gz	IUZHZFIONXEVNK-FQEVSTJZSA-N	1	0	446.473	4.112	3	30		IIEFRO
C#Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=[NH2+])N(C)C)cc2)nc1	ZINC000040394360	563100458	/nfs/dbraw/zinc/10/04/58/563100458.db2.gz	VVQADOBQCCCLRJ-UHFFFAOYSA-N	1	0	445.910	4.108	1	30		IIEFRO
Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[NH2+]CC3)sc2ncc1C#N	ZINC000040404136	563101094	/nfs/dbraw/zinc/10/10/94/563101094.db2.gz	RTQPLZRMXYMSIQ-GORDUTHDSA-N	1	0	442.548	4.146	1	30		IIEFRO
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN(C)CC[NH+](C)C	ZINC000045302345	563129446	/nfs/dbraw/zinc/12/94/46/563129446.db2.gz	DMKCURWCLFFKJQ-UHFFFAOYSA-N	1	0	442.563	4.480	1	30		IIEFRO
C[NH+](C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1	ZINC000045337682	563131683	/nfs/dbraw/zinc/13/16/83/563131683.db2.gz	BXCQIDVVQQYTNJ-UHFFFAOYSA-N	1	0	427.508	4.194	1	30		IIEFRO
CCCCCCCCN1C(=O)c2cccc3c(NCC[NH2+]CCN(C)C)ccc(c32)C1=O	ZINC000049762995	563139359	/nfs/dbraw/zinc/13/93/59/563139359.db2.gz	XCPJMZTUZTZFCL-UHFFFAOYSA-N	1	0	438.616	4.359	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000058503217	563143690	/nfs/dbraw/zinc/14/36/90/563143690.db2.gz	MAYZCMPFYBSQGF-WSOYEBOPSA-N	1	0	427.670	4.221	1	30		IIEFRO
CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000254156467	717170304	/nfs/dbraw/zinc/17/03/04/717170304.db2.gz	PVVGJOSRTAWRER-GLCOTFAOSA-N	1	0	436.572	4.217	1	30		IIEFRO
N#Cc1c(N)nc(-c2ccccc2O)cc1-c1cccc(NC(=O)CC[NH+]2CCCCC2)c1	ZINC000001491951	562922305	/nfs/dbraw/zinc/92/23/05/562922305.db2.gz	OGKJHWSTJKFLOO-UHFFFAOYSA-N	1	0	441.535	4.390	1	30		IIEFRO
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	ZINC000003945451	562939702	/nfs/dbraw/zinc/93/97/02/562939702.db2.gz	DZJIZUHWPKFMQZ-MHZLTWQESA-N	1	0	447.542	4.051	1	30		IIEFRO
N#Cc1ccc(OCC2CC[NH+](Cc3ccccc3I)CC2)cc1	ZINC000013605796	562997265	/nfs/dbraw/zinc/99/72/65/562997265.db2.gz	XAHYECGAUPDIGA-UHFFFAOYSA-N	1	0	432.305	4.454	1	30		IIEFRO
CCC(=NNC(N)=[NH2+])c1cc(Br)cc(OC)c1OCc1ccc(Cl)cc1	ZINC000028888887	563068294	/nfs/dbraw/zinc/06/82/94/563068294.db2.gz	HITZYJJQRMZUFE-HZHRSRAPSA-N	1	0	439.741	4.287	1	30		IIEFRO
CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[n+](C)c1	ZINC000043799661	563121279	/nfs/dbraw/zinc/12/12/79/563121279.db2.gz	PUDKAZITYUDIFC-DEOSSOPVSA-O	1	0	436.576	4.237	1	30		IIEFRO
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])Cc1ncc[nH]1	ZINC000043834310	563121352	/nfs/dbraw/zinc/12/13/52/563121352.db2.gz	WPEJEBHKZBUOOO-VXKWHMMOSA-N	1	0	447.668	4.088	1	30		IIEFRO
C[N@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1	ZINC000045227360	563125487	/nfs/dbraw/zinc/12/54/87/563125487.db2.gz	LKTLPWNADKOWPG-UHFFFAOYSA-N	1	0	443.526	4.445	1	30		IIEFRO
Cc1n[nH]c2ccc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)cnc3C#CC(C)(C)O)cc12	ZINC000045351778	563132325	/nfs/dbraw/zinc/13/23/25/563132325.db2.gz	SLOGHVOSBVGLSQ-NRFANRHFSA-N	1	0	440.547	4.005	1	30		IIEFRO
CC1=C2C(=O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@@]12O[C@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000095911930	291380298	/nfs/dbraw/zinc/38/02/98/291380298.db2.gz	YQGYDJYDIWCHOB-HOMXTQOPSA-N	1	0	427.629	4.261	1	30	biogenic,in-vitro	IIEFRO
C[NH2+]CCOc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)C(C)C)ccc1O	ZINC000085597124	291381794	/nfs/dbraw/zinc/38/17/94/291381794.db2.gz	UDWABZFKMLKBOO-DJGBTNNQSA-N	1	0	441.568	4.277	1	30	biogenic,in-vitro	IIEFRO
N#Cc1c(N)nc(-c2ccccc2O)cc1-c1ccc(NC(=O)CC[NH+]2CCCCC2)cc1	ZINC000013488173	562989618	/nfs/dbraw/zinc/98/96/18/562989618.db2.gz	ZIQRCRLKOKPCOL-UHFFFAOYSA-N	1	0	441.535	4.390	1	30		IIEFRO
CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2ccccc2C#N)CC1)c1ccccc1	ZINC000022927270	563026065	/nfs/dbraw/zinc/02/60/65/563026065.db2.gz	JPRVZUHYROSQQT-MHZLTWQESA-N	1	0	430.596	4.452	1	30		IIEFRO
N#Cc1cccc(-c2ccc(-c3ccc(OCc4ccccc4)cc3)n2CC(=O)NC(N)=[NH2+])c1	ZINC000029039798	563071923	/nfs/dbraw/zinc/07/19/23/563071923.db2.gz	ATTWHFXGXQKJOZ-UHFFFAOYSA-N	1	0	449.514	4.073	1	30		IIEFRO
C=CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O	ZINC000040818466	563106963	/nfs/dbraw/zinc/10/69/63/563106963.db2.gz	LENOIHWVGXSICW-LEWJYISDSA-N	1	0	432.973	4.007	1	30		IIEFRO
N#Cc1ccc2c(c1)C[N@H+](CCC1CCC(NC(=O)c3cc4c[nH]ccc-4n3)CC1)CC2	ZINC000045229294	563125838	/nfs/dbraw/zinc/12/58/38/563125838.db2.gz	XCRGSKYMIHQZQI-UHFFFAOYSA-N	1	0	427.552	4.172	1	30		IIEFRO
Cn1cnc2c1cc(-c1ccc(OCCC[NH+]3CCCC3)c(C(F)(F)F)c1)nc2C#N	ZINC000058538025	563144074	/nfs/dbraw/zinc/14/40/74/563144074.db2.gz	PRKCPVVVFQOIRM-UHFFFAOYSA-N	1	0	429.446	4.390	1	30		IIEFRO
CCCCCCC[N@@H+]1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@@H](CO)C1	ZINC000058570517	563144764	/nfs/dbraw/zinc/14/47/64/563144764.db2.gz	WVNRQLPWQFLZGA-WIYYLYMNSA-N	1	0	428.577	4.018	1	30		IIEFRO
COc1cc2cc(-c3cccc(-c4ccccc4)c3)nc(CCNC(N)=[NH2+])c2cc1OC	ZINC000095564018	563183070	/nfs/dbraw/zinc/18/30/70/563183070.db2.gz	PTBCHWJHAFTLFI-UHFFFAOYSA-N	1	0	426.520	4.402	1	30		IIEFRO
OC[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCC[N@H+]12	ZINC000095876947	563194879	/nfs/dbraw/zinc/19/48/79/563194879.db2.gz	CHIYZMKJZBAWLO-SMIHKQSGSA-N	1	0	434.546	4.405	1	30		IIEFRO
CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)C=Cc2ccc(OC)cc2)C1	ZINC000254156470	717170283	/nfs/dbraw/zinc/17/02/83/717170283.db2.gz	PVVGJOSRTAWRER-IODNMDEESA-N	1	0	436.572	4.217	1	30		IIEFRO
COc1ccc(C#CC(C)(C)[NH3+])cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc21	ZINC000028565838	563058196	/nfs/dbraw/zinc/05/81/96/563058196.db2.gz	OAVQAUQHQJNYKR-UHFFFAOYSA-N	1	0	434.450	4.139	1	30		IIEFRO
C[N@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1	ZINC000045201294	563124718	/nfs/dbraw/zinc/12/47/18/563124718.db2.gz	MSUGJELGIIRTLE-UHFFFAOYSA-N	1	0	443.526	4.445	1	30		IIEFRO
C[C@@H]1C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1	ZINC000045350442	563132162	/nfs/dbraw/zinc/13/21/62/563132162.db2.gz	DODBARXJZOZRNB-YASQQSCSSA-N	1	0	447.391	4.478	1	30		IIEFRO
C[NH+](C)C1CCN(c2ccc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)nc2)CC1	ZINC000068201487	563161219	/nfs/dbraw/zinc/16/12/19/563161219.db2.gz	GYNZGXINUJMHPX-UHFFFAOYSA-N	1	0	430.560	4.087	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169366528	581094622	/nfs/dbraw/zinc/09/46/22/581094622.db2.gz	MAYZCMPFYBSQGF-CXSMSNRLSA-N	1	0	427.670	4.221	1	30		IIEFRO
CCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1	ZINC000073224420	717134087	/nfs/dbraw/zinc/13/40/87/717134087.db2.gz	MXWZEYHXVIIMLL-UHFFFAOYSA-N	1	0	429.647	4.442	1	30		IIEFRO
COc1ccc([S@](=O)c2ccc([C@@H](C#N)N3CC[NH+](C4CCCCC4)CC3)cc2)cc1	ZINC000022944563	563026927	/nfs/dbraw/zinc/02/69/27/563026927.db2.gz	BFELQLHLUNQIHL-NJHZRGNWSA-N	1	0	437.609	4.377	1	30	in-vitro	IIEFRO
NC(=[NH2+])NC(O)=Cn1c(-c2cccc(Br)c2)ccc1-c1ccccc1Cl	ZINC000029039645	563071900	/nfs/dbraw/zinc/07/19/00/563071900.db2.gz	JWDZGFHXXZOPNC-UHFFFAOYSA-N	1	0	431.721	4.038	1	30		IIEFRO
CC[NH+](CC)CCSc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1C#N	ZINC000035087234	563089369	/nfs/dbraw/zinc/08/93/69/563089369.db2.gz	BACVYUGZPXWVNF-UHFFFAOYSA-N	1	0	430.375	4.271	1	30		IIEFRO
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cncc(CN2CC[NH+](C)CC2)c1	ZINC000045245502	563126570	/nfs/dbraw/zinc/12/65/70/563126570.db2.gz	HNEPHSYDSCBQIV-UHFFFAOYSA-N	1	0	437.551	4.296	1	30		IIEFRO
CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCCc1ccccn1	ZINC000066156751	563159714	/nfs/dbraw/zinc/15/97/14/563159714.db2.gz	IUZHZFIONXEVNK-HXUWFJFHSA-N	1	0	446.473	4.112	1	30		IIEFRO
CC(C)[N@H+](CCc1c2ccccc2[nH]c1C(C)(C)O)Cc1ccc(/C=C/C(=O)NO)cc1	ZINC000072113200	563163529	/nfs/dbraw/zinc/16/35/29/563163529.db2.gz	MRFBLUAPKSWGQC-BUHFOSPRSA-N	1	0	435.568	4.367	1	30		IIEFRO
CCCCCCCCCCCCCCCCCC[NH2+][C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000036159313	581094631	/nfs/dbraw/zinc/09/46/31/581094631.db2.gz	MAYZCMPFYBSQGF-JBXUNAHCSA-N	1	0	427.670	4.221	1	30		IIEFRO
C[N+]1(CC(=O)c2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	ZINC000034802161	717124766	/nfs/dbraw/zinc/12/47/66/717124766.db2.gz	LETHFKJQPLZEST-ZGAORZAOSA-O	1	0	440.567	4.057	1	30		IIEFRO
CCOC(=O)[C@](C#N)(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	ZINC000013802179	563007974	/nfs/dbraw/zinc/00/79/74/563007974.db2.gz	FLCHLKRLUODAAE-DEOSSOPVSA-N	1	0	440.971	4.428	1	30		IIEFRO
COc1ccc(C#CC(C)(C)[NH3+])cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc21	ZINC000028565941	563058165	/nfs/dbraw/zinc/05/81/65/563058165.db2.gz	NJAUUCLBNWTACE-UHFFFAOYSA-N	1	0	434.450	4.139	1	30		IIEFRO
N#Cc1c(=O)[nH]c2ccc(Cl)cc2c1NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000036126675	563091068	/nfs/dbraw/zinc/09/10/68/563091068.db2.gz	VWGMHCJKUIOSFN-UHFFFAOYSA-N	1	0	436.899	4.271	1	30		IIEFRO
CCCCCCCCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[n+](C)c1	ZINC000043799658	563121239	/nfs/dbraw/zinc/12/12/39/563121239.db2.gz	PUDKAZITYUDIFC-XMMPIXPASA-O	1	0	436.576	4.237	1	30		IIEFRO
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN(C)CC[NH+](C)C	ZINC000045189058	563123266	/nfs/dbraw/zinc/12/32/66/563123266.db2.gz	BTBAREVQDNGCBR-UHFFFAOYSA-N	1	0	442.563	4.480	1	30		IIEFRO
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CC[NH+](C)CC1	ZINC000045229573	563125928	/nfs/dbraw/zinc/12/59/28/563125928.db2.gz	YZXGGGVPIGFRIF-UHFFFAOYSA-N	1	0	440.547	4.234	1	30		IIEFRO
COc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1	ZINC000095558672	563181826	/nfs/dbraw/zinc/18/18/26/563181826.db2.gz	NRPFOQIIXRRGLP-DHZHZOJOSA-N	1	0	428.464	4.042	1	30		IIEFRO