smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C[C@H](C)NC1CC[NH+](CCC)CC1	157216087	538018952	/nfs/dbraw/zinc/01/89/52/538018952.db2.gz	HYTCNPDLKKJRKU-NSHDSACASA-N	1	3	196.338	2.025	20	30		AEEDHO
C=C[C@@H](C)NC1CC[NH+](CCC)CC1	157216237	538019051	/nfs/dbraw/zinc/01/90/51/538019051.db2.gz	HYTCNPDLKKJRKU-LLVKDONJSA-N	1	3	196.338	2.025	20	30		AEEDHO
C=C[C@H](C)NC1CC[NH+](C(C)C)CC1	157293501	538022394	/nfs/dbraw/zinc/02/23/94/538022394.db2.gz	SSIQUIAFODYDTG-NSHDSACASA-N	1	3	196.338	2.023	20	30		AEEDHO
C=C[C@@H](C)NC1CC[NH+](C(C)C)CC1	157293648	538023977	/nfs/dbraw/zinc/02/39/77/538023977.db2.gz	SSIQUIAFODYDTG-LLVKDONJSA-N	1	3	196.338	2.023	20	30		AEEDHO
C=CCC[C@H](C)[NH2+]CC[C@@H](C)N(C)C	697860799	757433281	/nfs/dbraw/zinc/43/32/81/757433281.db2.gz	WUSDCENWMMZPBL-NWDGAFQWSA-N	1	3	198.354	2.271	20	30		AEEDHO
C=CCC[C@H](C)[NH2+]CC[C@H](C)N(C)C	697860801	757434393	/nfs/dbraw/zinc/43/43/93/757434393.db2.gz	WUSDCENWMMZPBL-RYUDHWBXSA-N	1	3	198.354	2.271	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+]CC[C@H](C)N(C)C	697860798	757435310	/nfs/dbraw/zinc/43/53/10/757435310.db2.gz	WUSDCENWMMZPBL-NEPJUHHUSA-N	1	3	198.354	2.271	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+]CC[C@@H](C)N(C)C	697860803	757436800	/nfs/dbraw/zinc/43/68/00/757436800.db2.gz	WUSDCENWMMZPBL-VXGBXAGGSA-N	1	3	198.354	2.271	20	30		AEEDHO
C=CCC1([NH2+]CCCN)CCCCC1	1574900355	1170686122	/nfs/dbraw/zinc/68/61/22/1170686122.db2.gz	WBWQFCRIYNJWQF-UHFFFAOYSA-N	1	3	196.338	2.204	20	30		AEEDHO
CCCCCCC[NH2+][C@@H](C)C1CNC1	686253967	573442881	/nfs/dbraw/zinc/44/28/81/573442881.db2.gz	GJWCNZQTALXXQH-NSHDSACASA-N	1	3	198.354	2.154	20	30		AEEDHO
CCCCCCC[NH2+][C@H](C)C1CNC1	686253964	573443732	/nfs/dbraw/zinc/44/37/32/573443732.db2.gz	GJWCNZQTALXXQH-LLVKDONJSA-N	1	3	198.354	2.154	20	30		AEEDHO
C=CCCC[N@@H+]1CC[C@@H](N)[C@@H](CC)C1	226032283	487045852	/nfs/dbraw/zinc/04/58/52/487045852.db2.gz	CNSZYJCZVIAHLP-NWDGAFQWSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@H+]1CC[C@@H](N)[C@@H](CC)C1	226032283	487045854	/nfs/dbraw/zinc/04/58/54/487045854.db2.gz	CNSZYJCZVIAHLP-NWDGAFQWSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCCN1CC[C@@H]([NH3+])[C@@H](CC)C1	226032283	487045859	/nfs/dbraw/zinc/04/58/59/487045859.db2.gz	CNSZYJCZVIAHLP-NWDGAFQWSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCCCC[N@@H+](C)CCCNC	234367550	487096050	/nfs/dbraw/zinc/09/60/50/487096050.db2.gz	NIKUSMZGTYIQCJ-UHFFFAOYSA-N	1	3	198.354	2.274	20	30		AEEDHO
C=CCCCCCN(C)CCC[NH2+]C	234367550	487096043	/nfs/dbraw/zinc/09/60/43/487096043.db2.gz	NIKUSMZGTYIQCJ-UHFFFAOYSA-N	1	3	198.354	2.274	20	30		AEEDHO
C=CCCCCC[N@H+](C)CCCNC	234367550	487096057	/nfs/dbraw/zinc/09/60/57/487096057.db2.gz	NIKUSMZGTYIQCJ-UHFFFAOYSA-N	1	3	198.354	2.274	20	30		AEEDHO
C=CCCCCC[N@H+](C)CCCN	234288543	487096388	/nfs/dbraw/zinc/09/63/88/487096388.db2.gz	RHKXHMAXKXVJGU-UHFFFAOYSA-N	1	3	184.327	2.013	20	30		AEEDHO
C=CCCCCC[N@@H+](C)CCCN	234288543	487096390	/nfs/dbraw/zinc/09/63/90/487096390.db2.gz	RHKXHMAXKXVJGU-UHFFFAOYSA-N	1	3	184.327	2.013	20	30		AEEDHO
C=CCCCCCN(C)CCC[NH3+]	234288543	487096393	/nfs/dbraw/zinc/09/63/93/487096393.db2.gz	RHKXHMAXKXVJGU-UHFFFAOYSA-N	1	3	184.327	2.013	20	30		AEEDHO
C=CCCC[N@@H+]1CC[C@@H](N)[C@H](CC)C1	251586173	487118532	/nfs/dbraw/zinc/11/85/32/487118532.db2.gz	CNSZYJCZVIAHLP-VXGBXAGGSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@H+]1CC[C@@H](N)[C@H](CC)C1	251586173	487118540	/nfs/dbraw/zinc/11/85/40/487118540.db2.gz	CNSZYJCZVIAHLP-VXGBXAGGSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCCN1CC[C@@H]([NH3+])[C@H](CC)C1	251586173	487118544	/nfs/dbraw/zinc/11/85/44/487118544.db2.gz	CNSZYJCZVIAHLP-VXGBXAGGSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CC[C@H](C)[NH2+][C@@H]1CCCC[C@H]1CN	252966863	487130140	/nfs/dbraw/zinc/13/01/40/487130140.db2.gz	SYKFTQUNRWVJBY-SDDRHHMPSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CC[C@H](C)[NH2+][C@H]1CCCC[C@H]1CN	252966864	487130610	/nfs/dbraw/zinc/13/06/10/487130610.db2.gz	SYKFTQUNRWVJBY-SRVKXCTJSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CCCCC[NH2+][C@H]1CCC[C@@H](N)C1	308521078	487202668	/nfs/dbraw/zinc/20/26/68/487202668.db2.gz	XUSIPGRYEHXRNH-NEPJUHHUSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=CCCCC[NH2+][C@H]1CCC[C@H](N)C1	308521082	487202675	/nfs/dbraw/zinc/20/26/75/487202675.db2.gz	XUSIPGRYEHXRNH-RYUDHWBXSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=CCCCC[NH2+][C@@H]1CCC[C@@H](N)C1	308521084	487202684	/nfs/dbraw/zinc/20/26/84/487202684.db2.gz	XUSIPGRYEHXRNH-VXGBXAGGSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=CCCCC[NH2+][C@@H]1CCC[C@H](N)C1	308521080	487202757	/nfs/dbraw/zinc/20/27/57/487202757.db2.gz	XUSIPGRYEHXRNH-NWDGAFQWSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=CC(C)(C)C[NH2+][C@H]1CCC[C@H](N)C1	385061639	487254708	/nfs/dbraw/zinc/25/47/08/487254708.db2.gz	UOMSHTFDMUVZSW-QWRGUYRKSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CC(C)(C)C[NH2+][C@@H]1CCC[C@H](N)C1	385061643	487254853	/nfs/dbraw/zinc/25/48/53/487254853.db2.gz	UOMSHTFDMUVZSW-WDEREUQCSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CC(C)(C)C[NH2+][C@H]1CCC[C@@H](N)C1	385061635	487254912	/nfs/dbraw/zinc/25/49/12/487254912.db2.gz	UOMSHTFDMUVZSW-MNOVXSKESA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CC(C)(C)C[NH2+][C@@H]1CCC[C@@H](N)C1	385061633	487254976	/nfs/dbraw/zinc/25/49/76/487254976.db2.gz	UOMSHTFDMUVZSW-GHMZBOCLSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@H]1CCC[C@H](N)C1	393809795	487269087	/nfs/dbraw/zinc/26/90/87/487269087.db2.gz	RUJZARBOEKZOLN-SRVKXCTJSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@@H]1CCC[C@H](N)C1	393809792	487269199	/nfs/dbraw/zinc/26/91/99/487269199.db2.gz	RUJZARBOEKZOLN-SDDRHHMPSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@H]1CCC[C@@H](N)C1	393809797	487269334	/nfs/dbraw/zinc/26/93/34/487269334.db2.gz	RUJZARBOEKZOLN-WOPDTQHZSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@@H]1CCC[C@@H](N)C1	393809789	487269522	/nfs/dbraw/zinc/26/95/22/487269522.db2.gz	RUJZARBOEKZOLN-GRYCIOLGSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CCC[C@H](C)NC[C@@H]1CCCC[NH2+]1	666770180	487335772	/nfs/dbraw/zinc/33/57/72/487335772.db2.gz	ODKVUUDJYIWOKP-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](C)NC[C@H]1CCCC[NH2+]1	666770179	487336000	/nfs/dbraw/zinc/33/60/00/487336000.db2.gz	ODKVUUDJYIWOKP-NWDGAFQWSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](C)NC[C@H]1CCCC[NH2+]1	666770181	487336150	/nfs/dbraw/zinc/33/61/50/487336150.db2.gz	ODKVUUDJYIWOKP-VXGBXAGGSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](C)NC[C@@H]1CCCC[NH2+]1	666770178	487336344	/nfs/dbraw/zinc/33/63/44/487336344.db2.gz	ODKVUUDJYIWOKP-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+][C@@H]1CCCNCC1	666857713	487342036	/nfs/dbraw/zinc/34/20/36/487342036.db2.gz	GGICTEKSMVEPFJ-VXGBXAGGSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@@H]1CCC[C@H](N)C1	666853887	487342118	/nfs/dbraw/zinc/34/21/18/487342118.db2.gz	HVVDIXKOFXXZML-SDDRHHMPSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+][C@H]1CCCNCC1	666857710	487342125	/nfs/dbraw/zinc/34/21/25/487342125.db2.gz	GGICTEKSMVEPFJ-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@@H]1CCCNCC1	666857711	487342247	/nfs/dbraw/zinc/34/22/47/487342247.db2.gz	GGICTEKSMVEPFJ-NWDGAFQWSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@@H]1CCC[C@@H](N)C1	666853886	487342417	/nfs/dbraw/zinc/34/24/17/487342417.db2.gz	HVVDIXKOFXXZML-QJPTWQEYSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@H]1CCC[C@H](N)C1	666853888	487342494	/nfs/dbraw/zinc/34/24/94/487342494.db2.gz	HVVDIXKOFXXZML-SRVKXCTJSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@H]1CCC[C@@H](N)C1	666853889	487342520	/nfs/dbraw/zinc/34/25/20/487342520.db2.gz	HVVDIXKOFXXZML-TUAOUCFPSA-N	1	3	196.338	2.201	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@H]1CCCNCC1	666857712	487342583	/nfs/dbraw/zinc/34/25/83/487342583.db2.gz	GGICTEKSMVEPFJ-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@H]1CCN[C@@H](C)C1	666874205	487344215	/nfs/dbraw/zinc/34/42/15/487344215.db2.gz	BZGILMRBFFRCRC-SRVKXCTJSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@@H]1CCN[C@@H](C)C1	666874204	487344311	/nfs/dbraw/zinc/34/43/11/487344311.db2.gz	BZGILMRBFFRCRC-SDDRHHMPSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@H]1CCN[C@H](C)C1	666874206	487344470	/nfs/dbraw/zinc/34/44/70/487344470.db2.gz	BZGILMRBFFRCRC-TUAOUCFPSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CCC[C@H](C)[NH2+][C@@H]1CCN[C@H](C)C1	666874203	487344581	/nfs/dbraw/zinc/34/45/81/487344581.db2.gz	BZGILMRBFFRCRC-QJPTWQEYSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CCC[C@H](C)[NH2+]CCCNC1CC1	666991397	487352070	/nfs/dbraw/zinc/35/20/70/487352070.db2.gz	ZBACIJDWUWQOLK-NSHDSACASA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+]CCCNC1CC1	666991396	487352200	/nfs/dbraw/zinc/35/22/00/487352200.db2.gz	ZBACIJDWUWQOLK-LLVKDONJSA-N	1	3	196.338	2.073	20	30		AEEDHO
CCCCCCC[N@@H+]1CC[C@@H](CN)C1	100011655	582479519	/nfs/dbraw/zinc/47/95/19/582479519.db2.gz	LRBPCGXGWQDSAJ-LBPRGKRZSA-N	1	3	198.354	2.237	20	30		AEEDHO
CCCCCCC[N@H+]1CC[C@@H](CN)C1	100011655	582479520	/nfs/dbraw/zinc/47/95/20/582479520.db2.gz	LRBPCGXGWQDSAJ-LBPRGKRZSA-N	1	3	198.354	2.237	20	30		AEEDHO
CCCCCCC[N@@H+]1CC[C@H](CN)C1	100011652	582479536	/nfs/dbraw/zinc/47/95/36/582479536.db2.gz	LRBPCGXGWQDSAJ-GFCCVEGCSA-N	1	3	198.354	2.237	20	30		AEEDHO
CCCCCCC[N@H+]1CC[C@H](CN)C1	100011652	582479537	/nfs/dbraw/zinc/47/95/37/582479537.db2.gz	LRBPCGXGWQDSAJ-GFCCVEGCSA-N	1	3	198.354	2.237	20	30		AEEDHO
C=CCC[C@H](C)[NH2+]CCC(C)(C)N	903939057	582629748	/nfs/dbraw/zinc/62/97/48/582629748.db2.gz	CDGLKNIUDXLIAE-JTQLQIEISA-N	1	3	184.327	2.058	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+]CCC(C)(C)N	903939064	582630335	/nfs/dbraw/zinc/63/03/35/582630335.db2.gz	CDGLKNIUDXLIAE-SNVBAGLBSA-N	1	3	184.327	2.058	20	30		AEEDHO
CCCCCCC[N@@H+]1CCC[C@H](N)C1	108665147	583180545	/nfs/dbraw/zinc/18/05/45/583180545.db2.gz	AFPMZCDPKTYKNQ-LBPRGKRZSA-N	1	3	198.354	2.380	20	30		AEEDHO
CCCCCCC[N@H+]1CCC[C@H](N)C1	108665147	583180552	/nfs/dbraw/zinc/18/05/52/583180552.db2.gz	AFPMZCDPKTYKNQ-LBPRGKRZSA-N	1	3	198.354	2.380	20	30		AEEDHO
CCCCCCC[N@@H+]1CCC[C@@H](N)C1	108665150	583180959	/nfs/dbraw/zinc/18/09/59/583180959.db2.gz	AFPMZCDPKTYKNQ-GFCCVEGCSA-N	1	3	198.354	2.380	20	30		AEEDHO
CCCCCCC[N@H+]1CCC[C@@H](N)C1	108665150	583180961	/nfs/dbraw/zinc/18/09/61/583180961.db2.gz	AFPMZCDPKTYKNQ-GFCCVEGCSA-N	1	3	198.354	2.380	20	30		AEEDHO
CCCCCCC[N@H+](C)CCCN	59088274	697623197	/nfs/dbraw/zinc/62/31/97/697623197.db2.gz	VWHIHECLWYKUHZ-UHFFFAOYSA-N	1	3	186.343	2.237	20	30		AEEDHO
CCCCCCC[N@@H+](C)CCCN	59088274	697623198	/nfs/dbraw/zinc/62/31/98/697623198.db2.gz	VWHIHECLWYKUHZ-UHFFFAOYSA-N	1	3	186.343	2.237	20	30		AEEDHO
CCCCCCCN(C)CCC[NH3+]	59088274	697623200	/nfs/dbraw/zinc/62/32/00/697623200.db2.gz	VWHIHECLWYKUHZ-UHFFFAOYSA-N	1	3	186.343	2.237	20	30		AEEDHO
CCCCCCCN1CCC[C@@H]1C[NH3+]	59089470	697623312	/nfs/dbraw/zinc/62/33/12/697623312.db2.gz	KNDFRGCDXUCZSH-GFCCVEGCSA-N	1	3	198.354	2.380	20	30		AEEDHO
C=CCC[C@H](CCC)[NH2+]CCCNC	643498406	352971964	/nfs/dbraw/zinc/97/19/64/352971964.db2.gz	WQHUPZCBJHLLHN-LBPRGKRZSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CCCC[N@H+]1CC[C@H](N)[C@H](CC)C1	122819993	409467552	/nfs/dbraw/zinc/46/75/52/409467552.db2.gz	CNSZYJCZVIAHLP-NEPJUHHUSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=C(CC)CN[C@H]1CCCC[C@@H]1C[NH3+]	313488747	409778769	/nfs/dbraw/zinc/77/87/69/409778769.db2.gz	AOLYHICYAOONLT-NEPJUHHUSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCCN(C)CC[C@H]([NH3+])C(C)C	133301030	409494244	/nfs/dbraw/zinc/49/42/44/409494244.db2.gz	ADNLZNAWKFSFOL-LBPRGKRZSA-N	1	3	198.354	2.258	20	30		AEEDHO
C=CCCCC[C@H](C)[NH2+]CC[C@H](C)N	622044465	347236575	/nfs/dbraw/zinc/23/65/75/347236575.db2.gz	GVCCAJMHTNIEGJ-RYUDHWBXSA-N	1	3	198.354	2.448	20	30		AEEDHO
C=CCCCC[C@@H](C)[NH2+]CC[C@H](C)N	622044464	347236704	/nfs/dbraw/zinc/23/67/04/347236704.db2.gz	GVCCAJMHTNIEGJ-NWDGAFQWSA-N	1	3	198.354	2.448	20	30		AEEDHO
C=CCC[C@H](CC)[NH2+]CC[C@H](C)N	622045559	347238080	/nfs/dbraw/zinc/23/80/80/347238080.db2.gz	AASXQVBASXWNOL-QWRGUYRKSA-N	1	3	184.327	2.058	20	30		AEEDHO
C=CCC[C@H]([NH2+]CC[C@H](C)N)C1CC1	622045395	347238297	/nfs/dbraw/zinc/23/82/97/347238297.db2.gz	RDLIDWXSBHXERE-JQWIXIFHSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CCC[C@@H](CC)[NH2+]CC[C@H](C)N	622045560	347238614	/nfs/dbraw/zinc/23/86/14/347238614.db2.gz	AASXQVBASXWNOL-WDEREUQCSA-N	1	3	184.327	2.058	20	30		AEEDHO
C=CCC[C@@H]([NH2+]CC[C@H](C)N)C1CC1	622045394	347238784	/nfs/dbraw/zinc/23/87/84/347238784.db2.gz	RDLIDWXSBHXERE-CMPLNLGQSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CCC[C@H](CCC)[NH2+]CC[C@H](C)N	622045717	347239111	/nfs/dbraw/zinc/23/91/11/347239111.db2.gz	QZWLLBSQSYCNOY-RYUDHWBXSA-N	1	3	198.354	2.448	20	30		AEEDHO
C=CCC[C@@H](CCC)[NH2+]CC[C@H](C)N	622045716	347239387	/nfs/dbraw/zinc/23/93/87/347239387.db2.gz	QZWLLBSQSYCNOY-NWDGAFQWSA-N	1	3	198.354	2.448	20	30		AEEDHO
C=CCC[C@@H](CCC)[NH2+][C@@H]1CCNC1	629409329	347343015	/nfs/dbraw/zinc/34/30/15/347343015.db2.gz	HPPKBVZSADQING-VXGBXAGGSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](CCC)[NH2+][C@@H]1CCNC1	629409328	347343028	/nfs/dbraw/zinc/34/30/28/347343028.db2.gz	HPPKBVZSADQING-NWDGAFQWSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCCCC[C@H](C)[NH2+][C@@H]1CCNC1	629553050	347348726	/nfs/dbraw/zinc/34/87/26/347348726.db2.gz	JEEZBPQGGXXRDB-NWDGAFQWSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCCCC[C@@H](C)[NH2+][C@@H]1CCNC1	629553051	347348745	/nfs/dbraw/zinc/34/87/45/347348745.db2.gz	JEEZBPQGGXXRDB-VXGBXAGGSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CC[C@@H](C)N[C@H](C)[C@H]1CCCC[NH2+]1	643470571	352958802	/nfs/dbraw/zinc/95/88/02/352958802.db2.gz	SCHPOVRGBDEFIX-IJLUTSLNSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CC[C@@H](C)N[C@H](C)[C@@H]1CCCC[NH2+]1	643470572	352958918	/nfs/dbraw/zinc/95/89/18/352958918.db2.gz	SCHPOVRGBDEFIX-UTUOFQBUSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CC[C@@H](C)N[C@@H](C)[C@H]1CCCC[NH2+]1	643470570	352958948	/nfs/dbraw/zinc/95/89/48/352958948.db2.gz	SCHPOVRGBDEFIX-GRYCIOLGSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CC[C@@H](C)N[C@@H](C)[C@@H]1CCCC[NH2+]1	643470573	352959004	/nfs/dbraw/zinc/95/90/04/352959004.db2.gz	SCHPOVRGBDEFIX-WOPDTQHZSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CCCCC[C@@H](C)[NH2+][C@H]1CCNC1	643477967	352960680	/nfs/dbraw/zinc/96/06/80/352960680.db2.gz	JEEZBPQGGXXRDB-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCCCC[C@H](C)[NH2+][C@H]1CCNC1	643477968	352960800	/nfs/dbraw/zinc/96/08/00/352960800.db2.gz	JEEZBPQGGXXRDB-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCCCC[NH2+][C@H](C)C[C@H](C)N	643481972	352961429	/nfs/dbraw/zinc/96/14/29/352961429.db2.gz	SYULSYDMSPWMGN-WDEREUQCSA-N	1	3	184.327	2.058	20	30		AEEDHO
C=CCCCC[NH2+][C@@H](C)C[C@@H](C)N	643481970	352961626	/nfs/dbraw/zinc/96/16/26/352961626.db2.gz	SYULSYDMSPWMGN-MNOVXSKESA-N	1	3	184.327	2.058	20	30		AEEDHO
C=CCCC[C@H](C)[NH2+][C@@H](C)C[C@H](C)N	643478466	352961838	/nfs/dbraw/zinc/96/18/38/352961838.db2.gz	VVBQMUMBSHOGEJ-SRVKXCTJSA-N	1	3	198.354	2.447	20	30		AEEDHO
C=CCCCC[NH2+][C@H](C)C[C@@H](C)N	643481969	352961855	/nfs/dbraw/zinc/96/18/55/352961855.db2.gz	SYULSYDMSPWMGN-GHMZBOCLSA-N	1	3	184.327	2.058	20	30		AEEDHO
C=CCCCC[NH2+][C@@H](C)C[C@H](C)N	643481971	352961859	/nfs/dbraw/zinc/96/18/59/352961859.db2.gz	SYULSYDMSPWMGN-QWRGUYRKSA-N	1	3	184.327	2.058	20	30		AEEDHO
C=CCCC[C@H](C)[NH2+][C@H](C)C[C@@H](C)N	643478463	352961931	/nfs/dbraw/zinc/96/19/31/352961931.db2.gz	VVBQMUMBSHOGEJ-GRYCIOLGSA-N	1	3	198.354	2.447	20	30		AEEDHO
C=CCCC[C@H](C)[NH2+][C@@H](C)C[C@@H](C)N	643478467	352961952	/nfs/dbraw/zinc/96/19/52/352961952.db2.gz	VVBQMUMBSHOGEJ-WOPDTQHZSA-N	1	3	198.354	2.447	20	30		AEEDHO
C=CCCC[C@H](C)[NH2+][C@H](C)C[C@H](C)N	643478465	352961956	/nfs/dbraw/zinc/96/19/56/352961956.db2.gz	VVBQMUMBSHOGEJ-SDDRHHMPSA-N	1	3	198.354	2.447	20	30		AEEDHO
C=CCCC[NH2+][C@H](CC)[C@@H]1CCCN1	643486382	352962790	/nfs/dbraw/zinc/96/27/90/352962790.db2.gz	JFHPRAIUYYIQCG-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCCC[NH2+][C@@H](CC)[C@@H]1CCCN1	643486383	352962854	/nfs/dbraw/zinc/96/28/54/352962854.db2.gz	JFHPRAIUYYIQCG-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@H](C)C[C@H](C)N	643487704	352963657	/nfs/dbraw/zinc/96/36/57/352963657.db2.gz	KBVPLISCZBMOAN-AXFHLTTASA-N	1	3	184.327	2.057	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@H](C)C[C@@H](C)N	643487706	352963604	/nfs/dbraw/zinc/96/36/04/352963604.db2.gz	KBVPLISCZBMOAN-MXWKQRLJSA-N	1	3	184.327	2.057	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@@H](C)C[C@H](C)N	643487705	352963625	/nfs/dbraw/zinc/96/36/25/352963625.db2.gz	KBVPLISCZBMOAN-DCAQKATOSA-N	1	3	184.327	2.057	20	30		AEEDHO
C=CC[C@H](CC)[NH2+][C@@H](C)C[C@@H](C)N	643487707	352963712	/nfs/dbraw/zinc/96/37/12/352963712.db2.gz	KBVPLISCZBMOAN-VWYCJHECSA-N	1	3	184.327	2.057	20	30		AEEDHO
C=CCC(C)(C)C[NH2+][C@H](C)C[C@H](C)N	643490804	352964282	/nfs/dbraw/zinc/96/42/82/352964282.db2.gz	DJCOHLVPIPIOFF-WDEREUQCSA-N	1	3	198.354	2.304	20	30		AEEDHO
C=CCC(C)(C)C[NH2+][C@@H](C)C[C@H](C)N	643490803	352964562	/nfs/dbraw/zinc/96/45/62/352964562.db2.gz	DJCOHLVPIPIOFF-QWRGUYRKSA-N	1	3	198.354	2.304	20	30		AEEDHO
C=CCC(C)(C)C[NH2+][C@H](C)C[C@@H](C)N	643490801	352964740	/nfs/dbraw/zinc/96/47/40/352964740.db2.gz	DJCOHLVPIPIOFF-GHMZBOCLSA-N	1	3	198.354	2.304	20	30		AEEDHO
C=CCC(C)(C)C[NH2+][C@@H](C)C[C@@H](C)N	643490802	352964744	/nfs/dbraw/zinc/96/47/44/352964744.db2.gz	DJCOHLVPIPIOFF-MNOVXSKESA-N	1	3	198.354	2.304	20	30		AEEDHO
C=C(CC)CN[C@H]1CCCCC[C@@H]1[NH3+]	643493471	352967082	/nfs/dbraw/zinc/96/70/82/352967082.db2.gz	HOLSQGFUZIMTHS-RYUDHWBXSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=C(CC)CN[C@H]1CCCCC[C@H]1[NH3+]	643493469	352967413	/nfs/dbraw/zinc/96/74/13/352967413.db2.gz	HOLSQGFUZIMTHS-NEPJUHHUSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=C(CC)CN[C@@H]1CCCCC[C@@H]1[NH3+]	643493470	352967442	/nfs/dbraw/zinc/96/74/42/352967442.db2.gz	HOLSQGFUZIMTHS-NWDGAFQWSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=C(CC)CN[C@@H]1CCCCC[C@H]1[NH3+]	643493472	352967558	/nfs/dbraw/zinc/96/75/58/352967558.db2.gz	HOLSQGFUZIMTHS-VXGBXAGGSA-N	1	3	196.338	2.202	20	30		AEEDHO
C=CCC[C@H](CC)[NH2+]C1CCNCC1	643496165	352969063	/nfs/dbraw/zinc/96/90/63/352969063.db2.gz	IHOZKSCWBPJHER-NSHDSACASA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](CC)[NH2+]C1CCNCC1	643496164	352969253	/nfs/dbraw/zinc/96/92/53/352969253.db2.gz	IHOZKSCWBPJHER-LLVKDONJSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](CCC)[NH2+]CCCNC	643498405	352971901	/nfs/dbraw/zinc/97/19/01/352971901.db2.gz	WQHUPZCBJHLLHN-GFCCVEGCSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CC[C@@H](C)[C@H](C)[NH2+]CCCNCC	643498896	352972760	/nfs/dbraw/zinc/97/27/60/352972760.db2.gz	UIADYTCRAUKHLI-NEPJUHHUSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CCCCC[C@H](C)[NH2+]CCCNC	643498678	352972925	/nfs/dbraw/zinc/97/29/25/352972925.db2.gz	YAMILCAXFWQCBM-LBPRGKRZSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CC[C@H](C)[C@@H](C)[NH2+]CCCNCC	643498897	352972943	/nfs/dbraw/zinc/97/29/43/352972943.db2.gz	UIADYTCRAUKHLI-NWDGAFQWSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CCC[C@@H](CC)[NH2+]CCCNCC	643498833	352973076	/nfs/dbraw/zinc/97/30/76/352973076.db2.gz	ITFXJXPXVTZLDE-GFCCVEGCSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CC[C@@H](C)[C@@H](C)[NH2+]CCCNCC	643498899	352973106	/nfs/dbraw/zinc/97/31/06/352973106.db2.gz	UIADYTCRAUKHLI-VXGBXAGGSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CCC[C@H](CC)[NH2+]CCCNCC	643498834	352973170	/nfs/dbraw/zinc/97/31/70/352973170.db2.gz	ITFXJXPXVTZLDE-LBPRGKRZSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CC[C@H](C)[C@H](C)[NH2+]CCCNCC	643498898	352973207	/nfs/dbraw/zinc/97/32/07/352973207.db2.gz	UIADYTCRAUKHLI-RYUDHWBXSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CCCCC[C@@H](C)[NH2+]CCCNC	643498677	352973289	/nfs/dbraw/zinc/97/32/89/352973289.db2.gz	YAMILCAXFWQCBM-GFCCVEGCSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CCC[C@@H](CCC)[NH2+][C@H]1CCNC1	643499724	352973903	/nfs/dbraw/zinc/97/39/03/352973903.db2.gz	HPPKBVZSADQING-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](CCC)[NH2+][C@H]1CCNC1	643499735	352974198	/nfs/dbraw/zinc/97/41/98/352974198.db2.gz	HPPKBVZSADQING-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](CCC)NCC[NH2+]CC	643505383	352977946	/nfs/dbraw/zinc/97/79/46/352977946.db2.gz	TUXOHSPGJBNNAE-LBPRGKRZSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CCC[C@@H](CCC)NCC[NH2+]CC	643505382	352978297	/nfs/dbraw/zinc/97/82/97/352978297.db2.gz	TUXOHSPGJBNNAE-GFCCVEGCSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CCC[C@@H](CC)[NH2+]C[C@@H]1CCCN1	643505715	352978745	/nfs/dbraw/zinc/97/87/45/352978745.db2.gz	XNBMODMNKYAOPL-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](CC)[NH2+]C[C@H]1CCCN1	643505718	352978869	/nfs/dbraw/zinc/97/88/69/352978869.db2.gz	XNBMODMNKYAOPL-VXGBXAGGSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](CC)[NH2+]C[C@@H]1CCCN1	643505717	352979249	/nfs/dbraw/zinc/97/92/49/352979249.db2.gz	XNBMODMNKYAOPL-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@H](CC)[NH2+]C[C@H]1CCCN1	643505716	352979278	/nfs/dbraw/zinc/97/92/78/352979278.db2.gz	XNBMODMNKYAOPL-NWDGAFQWSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+]CCCNC(C)C	643508441	352980972	/nfs/dbraw/zinc/98/09/72/352980972.db2.gz	KCYBGKFNGNSZEA-GFCCVEGCSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCC[C@H](C)[NH2+]CCCNC(C)C	643508442	352981141	/nfs/dbraw/zinc/98/11/41/352981141.db2.gz	KCYBGKFNGNSZEA-LBPRGKRZSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCC[C@@H](CCC)[NH2+]C[C@H](C)CN	643514643	352985301	/nfs/dbraw/zinc/98/53/01/352985301.db2.gz	HUVYVJCJQOXFML-VXGBXAGGSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CCC[C@@H](CCC)[NH2+]C[C@@H](C)CN	643514641	352985314	/nfs/dbraw/zinc/98/53/14/352985314.db2.gz	HUVYVJCJQOXFML-NWDGAFQWSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CCC[C@H](CCC)[NH2+]C[C@@H](C)CN	643514642	352985328	/nfs/dbraw/zinc/98/53/28/352985328.db2.gz	HUVYVJCJQOXFML-RYUDHWBXSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CCC[C@H](CCC)[NH2+]C[C@H](C)CN	643514640	352985574	/nfs/dbraw/zinc/98/55/74/352985574.db2.gz	HUVYVJCJQOXFML-NEPJUHHUSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CC[C@H](C)[C@H](C)NCC[NH2+]CCC	643515224	352986386	/nfs/dbraw/zinc/98/63/86/352986386.db2.gz	JIWNCWJZCDFJAQ-RYUDHWBXSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CCCCC[C@@H](C)[NH2+]C[C@H](C)CN	643515038	352986408	/nfs/dbraw/zinc/98/64/08/352986408.db2.gz	UMFZHFCXQPEKIM-VXGBXAGGSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CC[C@@H](C)[C@H](C)NCC[NH2+]CCC	643515222	352986527	/nfs/dbraw/zinc/98/65/27/352986527.db2.gz	JIWNCWJZCDFJAQ-NEPJUHHUSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CC[C@H](C)[C@@H](C)NCC[NH2+]CCC	643515223	352986570	/nfs/dbraw/zinc/98/65/70/352986570.db2.gz	JIWNCWJZCDFJAQ-NWDGAFQWSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CCCCC[C@@H](C)[NH2+]C[C@@H](C)CN	643515036	352986624	/nfs/dbraw/zinc/98/66/24/352986624.db2.gz	UMFZHFCXQPEKIM-NWDGAFQWSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CC[C@@H](C)[C@@H](C)NCC[NH2+]CCC	643515225	352986699	/nfs/dbraw/zinc/98/66/99/352986699.db2.gz	JIWNCWJZCDFJAQ-VXGBXAGGSA-N	1	3	198.354	2.176	20	30		AEEDHO
C=CCCCC[C@H](C)[NH2+]C[C@H](C)CN	643515035	352986750	/nfs/dbraw/zinc/98/67/50/352986750.db2.gz	UMFZHFCXQPEKIM-NEPJUHHUSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CCC[C@@H](CC)NCC[NH2+]CCC	643515216	352986779	/nfs/dbraw/zinc/98/67/79/352986779.db2.gz	IVOZURJVOFGACU-GFCCVEGCSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CCCCC[C@H](C)[NH2+]C[C@@H](C)CN	643515037	352986785	/nfs/dbraw/zinc/98/67/85/352986785.db2.gz	UMFZHFCXQPEKIM-RYUDHWBXSA-N	1	3	198.354	2.306	20	30		AEEDHO
C=CCC[C@H](CC)NCC[NH2+]CCC	643515217	352986849	/nfs/dbraw/zinc/98/68/49/352986849.db2.gz	IVOZURJVOFGACU-LBPRGKRZSA-N	1	3	198.354	2.320	20	30		AEEDHO
C=CCC[C@@H](CC)NC[C@@H](C)[NH2+]CC	643529683	352996279	/nfs/dbraw/zinc/99/62/79/352996279.db2.gz	NAEORKPTMFZQAE-VXGBXAGGSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CC[C@@H](C)[C@@H](C)NC[C@@H](C)[NH2+]CC	643529678	352996346	/nfs/dbraw/zinc/99/63/46/352996346.db2.gz	LYJIDCSWGRBJEG-IJLUTSLNSA-N	1	3	198.354	2.175	20	30		AEEDHO
C=CC[C@H](C)[C@H](C)NC[C@@H](C)[NH2+]CC	643529680	352996397	/nfs/dbraw/zinc/99/63/97/352996397.db2.gz	LYJIDCSWGRBJEG-TUAOUCFPSA-N	1	3	198.354	2.175	20	30		AEEDHO
C=CCC[C@H](CC)NC[C@@H](C)[NH2+]CC	643529682	352996436	/nfs/dbraw/zinc/99/64/36/352996436.db2.gz	NAEORKPTMFZQAE-NEPJUHHUSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CC[C@@H](C)[C@H](C)NC[C@@H](C)[NH2+]CC	643529681	352996654	/nfs/dbraw/zinc/99/66/54/352996654.db2.gz	LYJIDCSWGRBJEG-UTUOFQBUSA-N	1	3	198.354	2.175	20	30		AEEDHO
C=CC[C@H](C)[C@@H](C)NC[C@@H](C)[NH2+]CC	643529679	352996917	/nfs/dbraw/zinc/99/69/17/352996917.db2.gz	LYJIDCSWGRBJEG-QJPTWQEYSA-N	1	3	198.354	2.175	20	30		AEEDHO
C=CC[C@H](C)[NH2+][C@@H]1CCCC[C@@H]1CN	169108948	371684993	/nfs/dbraw/zinc/68/49/93/371684993.db2.gz	SYKFTQUNRWVJBY-QJPTWQEYSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CC[C@H](C)[NH2+][C@H]1CCCC[C@@H]1CN	169109115	371685022	/nfs/dbraw/zinc/68/50/22/371685022.db2.gz	SYKFTQUNRWVJBY-TUAOUCFPSA-N	1	3	196.338	2.058	20	30		AEEDHO
C=CCCC[N@H+]1CCCC[C@H]1CCN	70593354	409430217	/nfs/dbraw/zinc/43/02/17/409430217.db2.gz	GBJONSNATBKCSY-LBPRGKRZSA-N	1	3	196.338	2.156	20	30		AEEDHO
C=CCCC[N@@H+]1CCCC[C@H]1CCN	70593354	409430220	/nfs/dbraw/zinc/43/02/20/409430220.db2.gz	GBJONSNATBKCSY-LBPRGKRZSA-N	1	3	196.338	2.156	20	30		AEEDHO
C=CCCC[N@H+]1CCC[C@@H]([C@@H](C)N)C1	70593370	409430555	/nfs/dbraw/zinc/43/05/55/409430555.db2.gz	HBIWKKVKNRBROD-VXGBXAGGSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@@H+]1CCC[C@@H]([C@@H](C)N)C1	70593370	409430557	/nfs/dbraw/zinc/43/05/57/409430557.db2.gz	HBIWKKVKNRBROD-VXGBXAGGSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@H+]1CCCC[C@@H]1CCN	70593353	409430886	/nfs/dbraw/zinc/43/08/86/409430886.db2.gz	GBJONSNATBKCSY-GFCCVEGCSA-N	1	3	196.338	2.156	20	30		AEEDHO
C=CCCC[N@@H+]1CCCC[C@@H]1CCN	70593353	409430889	/nfs/dbraw/zinc/43/08/89/409430889.db2.gz	GBJONSNATBKCSY-GFCCVEGCSA-N	1	3	196.338	2.156	20	30		AEEDHO
C=CCCC[N@H+]1CCC[C@H]([C@@H](C)N)C1	70593372	409430972	/nfs/dbraw/zinc/43/09/72/409430972.db2.gz	HBIWKKVKNRBROD-NEPJUHHUSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@@H+]1CCC[C@H]([C@@H](C)N)C1	70593372	409430974	/nfs/dbraw/zinc/43/09/74/409430974.db2.gz	HBIWKKVKNRBROD-NEPJUHHUSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@H+]1CCC[C@@H]([C@H](C)N)C1	70593369	409431566	/nfs/dbraw/zinc/43/15/66/409431566.db2.gz	HBIWKKVKNRBROD-NWDGAFQWSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@@H+]1CCC[C@@H]([C@H](C)N)C1	70593369	409431569	/nfs/dbraw/zinc/43/15/69/409431569.db2.gz	HBIWKKVKNRBROD-NWDGAFQWSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@H+]1CCC[C@H]([C@H](C)N)C1	70593371	409431601	/nfs/dbraw/zinc/43/16/01/409431601.db2.gz	HBIWKKVKNRBROD-RYUDHWBXSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@@H+]1CCC[C@H]([C@H](C)N)C1	70593371	409431606	/nfs/dbraw/zinc/43/16/06/409431606.db2.gz	HBIWKKVKNRBROD-RYUDHWBXSA-N	1	3	196.338	2.012	20	30		AEEDHO
CCCCCCCN1CCC([NH3+])CC1	102321331	409449149	/nfs/dbraw/zinc/44/91/49/409449149.db2.gz	DLMGWASIYHDLJC-UHFFFAOYSA-N	1	3	198.354	2.380	20	30		AEEDHO
C=CCCC[N@@H+]1CC[C@H](N)[C@@H](CC)C1	122820194	409467315	/nfs/dbraw/zinc/46/73/15/409467315.db2.gz	CNSZYJCZVIAHLP-RYUDHWBXSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@H+]1CC[C@H](N)[C@@H](CC)C1	122820194	409467319	/nfs/dbraw/zinc/46/73/19/409467319.db2.gz	CNSZYJCZVIAHLP-RYUDHWBXSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCCN1CC[C@H]([NH3+])[C@@H](CC)C1	122820194	409467321	/nfs/dbraw/zinc/46/73/21/409467321.db2.gz	CNSZYJCZVIAHLP-RYUDHWBXSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCC[N@@H+]1CC[C@H](N)[C@H](CC)C1	122819993	409467548	/nfs/dbraw/zinc/46/75/48/409467548.db2.gz	CNSZYJCZVIAHLP-NEPJUHHUSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCCN1CC[C@H]([NH3+])[C@H](CC)C1	122819993	409467558	/nfs/dbraw/zinc/46/75/58/409467558.db2.gz	CNSZYJCZVIAHLP-NEPJUHHUSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCCCN(C)CC[C@@H]([NH3+])C(C)C	133300823	409495598	/nfs/dbraw/zinc/49/55/98/409495598.db2.gz	ADNLZNAWKFSFOL-GFCCVEGCSA-N	1	3	198.354	2.258	20	30		AEEDHO
C=CCCCC[NH2+][C@@H]1CCC[C@H]1CN	308521143	409729556	/nfs/dbraw/zinc/72/95/56/409729556.db2.gz	XXKAHBBTKUJQNL-NWDGAFQWSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCC[NH2+][C@@H]1CCCC[C@@H]1CN	308517693	409729591	/nfs/dbraw/zinc/72/95/91/409729591.db2.gz	GBTKTDMGGUFWJT-VXGBXAGGSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCCC[NH2+][C@H]1CCC[C@H]1CN	308521144	409729633	/nfs/dbraw/zinc/72/96/33/409729633.db2.gz	XXKAHBBTKUJQNL-RYUDHWBXSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCCC[NH2+][C@H]1CCC[C@@H]1CN	308521142	409729774	/nfs/dbraw/zinc/72/97/74/409729774.db2.gz	XXKAHBBTKUJQNL-NEPJUHHUSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCCC[NH2+][C@@H]1CCC[C@@H]1CN	308521145	409729909	/nfs/dbraw/zinc/72/99/09/409729909.db2.gz	XXKAHBBTKUJQNL-VXGBXAGGSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCC[NH2+][C@@H]1CCCC[C@H]1CN	308517691	409730573	/nfs/dbraw/zinc/73/05/73/409730573.db2.gz	GBTKTDMGGUFWJT-NWDGAFQWSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCC[NH2+][C@H]1CCCC[C@H]1CN	308517692	409731291	/nfs/dbraw/zinc/73/12/91/409731291.db2.gz	GBTKTDMGGUFWJT-RYUDHWBXSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCCC[NH2+][C@H]1CCCC[C@@H]1CN	308517690	409731492	/nfs/dbraw/zinc/73/14/92/409731492.db2.gz	GBTKTDMGGUFWJT-NEPJUHHUSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+]C[C@@H](C)CN(C)C	308576293	409736109	/nfs/dbraw/zinc/73/61/09/409736109.db2.gz	MWIZLHRYWUBSPV-VXGBXAGGSA-N	1	3	198.354	2.128	20	30		AEEDHO
C=CCC[C@H](C)[NH2+]C[C@H](C)CN(C)C	308576292	409737076	/nfs/dbraw/zinc/73/70/76/409737076.db2.gz	MWIZLHRYWUBSPV-RYUDHWBXSA-N	1	3	198.354	2.128	20	30		AEEDHO
C=CCC[C@H](C)[NH2+]C[C@@H](C)CN(C)C	308576289	409737342	/nfs/dbraw/zinc/73/73/42/409737342.db2.gz	MWIZLHRYWUBSPV-NEPJUHHUSA-N	1	3	198.354	2.128	20	30		AEEDHO
C=CCC[C@@H](C)[NH2+]C[C@H](C)CN(C)C	308576290	409737649	/nfs/dbraw/zinc/73/76/49/409737649.db2.gz	MWIZLHRYWUBSPV-NWDGAFQWSA-N	1	3	198.354	2.128	20	30		AEEDHO
C=CCN(CCC[NH3+])CC1CCCC1	308830324	409753217	/nfs/dbraw/zinc/75/32/17/409753217.db2.gz	JEGSUJHHVCXXKY-UHFFFAOYSA-N	1	3	196.338	2.013	20	30		AEEDHO
C=CC[N@@H+](CCCN)CC1CCCC1	308830324	409753224	/nfs/dbraw/zinc/75/32/24/409753224.db2.gz	JEGSUJHHVCXXKY-UHFFFAOYSA-N	1	3	196.338	2.013	20	30		AEEDHO
C=CC[N@H+](CCCN)CC1CCCC1	308830324	409753231	/nfs/dbraw/zinc/75/32/31/409753231.db2.gz	JEGSUJHHVCXXKY-UHFFFAOYSA-N	1	3	196.338	2.013	20	30		AEEDHO
C=C(CC)C[NH2+][C@@H]1CCCC[C@@H]1CN	313488753	409777976	/nfs/dbraw/zinc/77/79/76/409777976.db2.gz	AOLYHICYAOONLT-VXGBXAGGSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(CC)CN[C@@H]1CCCC[C@@H]1C[NH3+]	313488753	409777982	/nfs/dbraw/zinc/77/79/82/409777982.db2.gz	AOLYHICYAOONLT-VXGBXAGGSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(CC)C[NH2+][C@H]1CCCC[C@@H]1CN	313488747	409778764	/nfs/dbraw/zinc/77/87/64/409778764.db2.gz	AOLYHICYAOONLT-NEPJUHHUSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(CC)C[NH2+][C@H]1CCCC[C@H]1CN	313488751	409779226	/nfs/dbraw/zinc/77/92/26/409779226.db2.gz	AOLYHICYAOONLT-RYUDHWBXSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(CC)CN[C@H]1CCCC[C@H]1C[NH3+]	313488751	409779233	/nfs/dbraw/zinc/77/92/33/409779233.db2.gz	AOLYHICYAOONLT-RYUDHWBXSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(CC)C[NH2+][C@@H]1CCCC[C@H]1CN	313488748	409779512	/nfs/dbraw/zinc/77/95/12/409779512.db2.gz	AOLYHICYAOONLT-NWDGAFQWSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(CC)CN[C@@H]1CCCC[C@H]1C[NH3+]	313488748	409779520	/nfs/dbraw/zinc/77/95/20/409779520.db2.gz	AOLYHICYAOONLT-NWDGAFQWSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=CCC[C@H](CCC)N[C@H](C)C[NH2+]C	665295493	409871438	/nfs/dbraw/zinc/87/14/38/409871438.db2.gz	FBNTVASCEAPKPE-NEPJUHHUSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCC[C@@H](CCC)N[C@H](C)C[NH2+]C	665295496	409871558	/nfs/dbraw/zinc/87/15/58/409871558.db2.gz	FBNTVASCEAPKPE-VXGBXAGGSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCC[C@H](CCC)N[C@@H](C)C[NH2+]C	665295495	409872512	/nfs/dbraw/zinc/87/25/12/409872512.db2.gz	FBNTVASCEAPKPE-RYUDHWBXSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCC[C@@H](CCC)N[C@@H](C)C[NH2+]C	665295494	409872909	/nfs/dbraw/zinc/87/29/09/409872909.db2.gz	FBNTVASCEAPKPE-NWDGAFQWSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCCCC[C@@H](C)N[C@@H](C)C[NH2+]C	665298503	409876303	/nfs/dbraw/zinc/87/63/03/409876303.db2.gz	XDJZGLDNVVLYFM-NEPJUHHUSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCCCC[C@H](C)N[C@H](C)C[NH2+]C	665298504	409876685	/nfs/dbraw/zinc/87/66/85/409876685.db2.gz	XDJZGLDNVVLYFM-NWDGAFQWSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCCCC[C@H](C)N[C@@H](C)C[NH2+]C	665298505	409876754	/nfs/dbraw/zinc/87/67/54/409876754.db2.gz	XDJZGLDNVVLYFM-RYUDHWBXSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CCCCC[C@@H](C)N[C@H](C)C[NH2+]C	665298506	409877156	/nfs/dbraw/zinc/87/71/56/409877156.db2.gz	XDJZGLDNVVLYFM-VXGBXAGGSA-N	1	3	198.354	2.319	20	30		AEEDHO
C=CC[C@H](C)N[C@@H](C)[C@@H]1CCCC[NH2+]1	386150657	409932839	/nfs/dbraw/zinc/93/28/39/409932839.db2.gz	SCHPOVRGBDEFIX-SRVKXCTJSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CC[C@H](C)N[C@H](C)[C@@H]1CCCC[NH2+]1	386150660	409933612	/nfs/dbraw/zinc/93/36/12/409933612.db2.gz	SCHPOVRGBDEFIX-TUAOUCFPSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CCCCN[C@H](C)[C@@H]1CCCC[NH2+]1	385983433	409933342	/nfs/dbraw/zinc/93/33/42/409933342.db2.gz	CYBMLJWMBUFVGQ-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCCCN[C@@H](C)[C@@H]1CCCC[NH2+]1	385983435	409934301	/nfs/dbraw/zinc/93/43/01/409934301.db2.gz	CYBMLJWMBUFVGQ-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CC[C@H](C)N[C@@H](C)[C@H]1CCCC[NH2+]1	386150656	409934401	/nfs/dbraw/zinc/93/44/01/409934401.db2.gz	SCHPOVRGBDEFIX-SDDRHHMPSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CC[C@H](C)N[C@H](C)[C@H]1CCCC[NH2+]1	386150655	409934514	/nfs/dbraw/zinc/93/45/14/409934514.db2.gz	SCHPOVRGBDEFIX-QJPTWQEYSA-N	1	3	196.338	2.071	20	30		AEEDHO
C=CCCCN[C@H](C)[C@H]1CCCC[NH2+]1	385983436	409935211	/nfs/dbraw/zinc/93/52/11/409935211.db2.gz	CYBMLJWMBUFVGQ-VXGBXAGGSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCCCN[C@@H](C)[C@H]1CCCC[NH2+]1	385983434	409935470	/nfs/dbraw/zinc/93/54/70/409935470.db2.gz	CYBMLJWMBUFVGQ-NWDGAFQWSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=C(C)CC[NH2+][C@H]1CCCC[C@@H]1CN	386798388	409936864	/nfs/dbraw/zinc/93/68/64/409936864.db2.gz	BEESCFXMRZRAGE-NEPJUHHUSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(C)CC[NH2+][C@H]1CCCC[C@H]1CN	386798392	409936913	/nfs/dbraw/zinc/93/69/13/409936913.db2.gz	BEESCFXMRZRAGE-RYUDHWBXSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(C)CC[NH2+][C@@H]1CCCC[C@@H]1CN	386798393	409938403	/nfs/dbraw/zinc/93/84/03/409938403.db2.gz	BEESCFXMRZRAGE-VXGBXAGGSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(C)CC[NH2+][C@@H]1CCCC[C@H]1CN	386798390	409938976	/nfs/dbraw/zinc/93/89/76/409938976.db2.gz	BEESCFXMRZRAGE-NWDGAFQWSA-N	1	3	196.338	2.060	20	30		AEEDHO
C=C(C)CCN[C@H](C)[C@@H]1CCCC[NH2+]1	386958437	409940347	/nfs/dbraw/zinc/94/03/47/409940347.db2.gz	YRVRMKOTKFKAEP-NEPJUHHUSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=C(C)CCN[C@H](C)[C@H]1CCCC[NH2+]1	386958440	409940808	/nfs/dbraw/zinc/94/08/08/409940808.db2.gz	YRVRMKOTKFKAEP-VXGBXAGGSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=C(C)CCN[C@@H](C)[C@@H]1CCCC[NH2+]1	386958439	409940934	/nfs/dbraw/zinc/94/09/34/409940934.db2.gz	YRVRMKOTKFKAEP-RYUDHWBXSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=C(C)CCN[C@@H](C)[C@H]1CCCC[NH2+]1	386958438	409941477	/nfs/dbraw/zinc/94/14/77/409941477.db2.gz	YRVRMKOTKFKAEP-NWDGAFQWSA-N	1	3	196.338	2.073	20	30		AEEDHO
C=CCC[N@H+]1CCC[C@@H](C)[C@@H]1CCN	404284845	410042053	/nfs/dbraw/zinc/04/20/53/410042053.db2.gz	HJJAQZPFHMHXKM-NEPJUHHUSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCC[N@@H+]1CCC[C@@H](C)[C@@H]1CCN	404284845	410042058	/nfs/dbraw/zinc/04/20/58/410042058.db2.gz	HJJAQZPFHMHXKM-NEPJUHHUSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCC[N@H+]1CCC[C@H](C)[C@@H]1CCN	404284848	410042070	/nfs/dbraw/zinc/04/20/70/410042070.db2.gz	HJJAQZPFHMHXKM-RYUDHWBXSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCC[N@@H+]1CCC[C@H](C)[C@@H]1CCN	404284848	410042075	/nfs/dbraw/zinc/04/20/75/410042075.db2.gz	HJJAQZPFHMHXKM-RYUDHWBXSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCC[N@@H+]1CCC[C@H](C)[C@H]1CCN	404284846	410042686	/nfs/dbraw/zinc/04/26/86/410042686.db2.gz	HJJAQZPFHMHXKM-NWDGAFQWSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCC[N@H+]1CCC[C@H](C)[C@H]1CCN	404284846	410042678	/nfs/dbraw/zinc/04/26/78/410042678.db2.gz	HJJAQZPFHMHXKM-NWDGAFQWSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCC[N@H+]1CCC[C@@H](C)[C@H]1CCN	404284850	410042904	/nfs/dbraw/zinc/04/29/04/410042904.db2.gz	HJJAQZPFHMHXKM-VXGBXAGGSA-N	1	3	196.338	2.012	20	30		AEEDHO
C=CCC[N@@H+]1CCC[C@@H](C)[C@H]1CCN	404284850	410042911	/nfs/dbraw/zinc/04/29/11/410042911.db2.gz	HJJAQZPFHMHXKM-VXGBXAGGSA-N	1	3	196.338	2.012	20	30		AEEDHO