smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@@H](C)[NH2+]C1CC[NH+](CC)CC1	162321943	538068447	/nfs/dbraw/zinc/06/84/47/538068447.db2.gz	FCLIMZPEVNUCOX-LLVKDONJSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CC[C@H](C)[NH2+]C1CC[NH+](CC)CC1	162321818	538071222	/nfs/dbraw/zinc/07/12/22/538071222.db2.gz	FCLIMZPEVNUCOX-NSHDSACASA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CC[N@H+](CCCCCC[NH3+])C1CC1	131646209	573912968	/nfs/dbraw/zinc/91/29/68/573912968.db2.gz	PGLXQHQBVGCDBW-UHFFFAOYSA-N	2	1	196.338	2.156	20	30		AEEDMP
C=C(C)CC[N@H+](CC)C1CC[NH2+]CC1	169089159	1169292516	/nfs/dbraw/zinc/29/25/16/1169292516.db2.gz	DFIIUOUHGIBCQR-UHFFFAOYSA-N	2	1	196.338	2.027	20	30		AEEDMP
CCCCCCCC[N@H+](C)CC[NH3+]	106643606	571708017	/nfs/dbraw/zinc/70/80/17/571708017.db2.gz	ZGVVESCVIUIMJT-UHFFFAOYSA-N	2	1	186.343	2.237	20	30		AEEDMP
CCCCCCCC[N@@H+](C)CC[NH3+]	106643606	571708021	/nfs/dbraw/zinc/70/80/21/571708021.db2.gz	ZGVVESCVIUIMJT-UHFFFAOYSA-N	2	1	186.343	2.237	20	30		AEEDMP
C=C(CC)C[N@@H+]1CC[C@@H](C)C[C@H]1C[NH3+]	300040417	571882616	/nfs/dbraw/zinc/88/26/16/571882616.db2.gz	RRPDPUQTOGYIPP-NEPJUHHUSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=C(CC)C[N@H+]1CC[C@@H](C)C[C@H]1C[NH3+]	300040417	571882617	/nfs/dbraw/zinc/88/26/17/571882617.db2.gz	RRPDPUQTOGYIPP-NEPJUHHUSA-N	2	1	196.338	2.012	20	30		AEEDMP
CCCCCCC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1	300044077	571884911	/nfs/dbraw/zinc/88/49/11/571884911.db2.gz	FCSAYSXILRJVBM-VXGBXAGGSA-N	2	1	198.354	2.236	20	30		AEEDMP
C=CCCC[N@H+](C)C1CCC([NH3+])CC1	85870092	572832885	/nfs/dbraw/zinc/83/28/85/572832885.db2.gz	WQEIRBBVKCGAEP-UHFFFAOYSA-N	2	1	196.338	2.154	20	30		AEEDMP
C=CC[N@@H+](C)CCCCCCC[NH3+]	131430907	573868970	/nfs/dbraw/zinc/86/89/70/573868970.db2.gz	YIINWCCDFKMPAN-UHFFFAOYSA-N	2	1	184.327	2.013	20	30		AEEDMP
C=C(C)CC[NH2+][C@H]1CC[N@@H+](C)[C@H](C)C1	169012551	487007198	/nfs/dbraw/zinc/00/71/98/487007198.db2.gz	USZASZSZLONKML-NEPJUHHUSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=C(C)CC[NH2+][C@H]1CC[N@@H+](C)[C@@H](C)C1	169012637	487007370	/nfs/dbraw/zinc/00/73/70/487007370.db2.gz	USZASZSZLONKML-RYUDHWBXSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=C(C)CC[NH2+][C@@H]1CC[N@@H+](C)[C@@H](C)C1	169012453	487007608	/nfs/dbraw/zinc/00/76/08/487007608.db2.gz	USZASZSZLONKML-NWDGAFQWSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=C(C)CC[NH2+][C@@H]1CC[N@@H+](C)[C@H](C)C1	169012358	487007667	/nfs/dbraw/zinc/00/76/67/487007667.db2.gz	USZASZSZLONKML-VXGBXAGGSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CC[NH+](C)CC[C@H](C)[N@H+](C)CC=C	681696898	487032326	/nfs/dbraw/zinc/03/23/26/487032326.db2.gz	XHHYBATXXKTANK-LBPRGKRZSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CC[NH+](C)[C@@H](C)CC[N@@H+](C)CC=C	681696898	487032323	/nfs/dbraw/zinc/03/23/23/487032323.db2.gz	XHHYBATXXKTANK-LBPRGKRZSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CC[NH+](C)[C@@H](C)CC[N@H+](C)CC=C	681696898	487032320	/nfs/dbraw/zinc/03/23/20/487032320.db2.gz	XHHYBATXXKTANK-LBPRGKRZSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CC[NH+](C)CC[C@H](C)[N@@H+](C)CC=C	681696898	487032328	/nfs/dbraw/zinc/03/23/28/487032328.db2.gz	XHHYBATXXKTANK-LBPRGKRZSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CC[NH+](C)[C@H](C)CC[N@H+](C)CC=C	681696897	487032981	/nfs/dbraw/zinc/03/29/81/487032981.db2.gz	XHHYBATXXKTANK-GFCCVEGCSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CC[NH+](C)[C@H](C)CC[N@@H+](C)CC=C	681696897	487032986	/nfs/dbraw/zinc/03/29/86/487032986.db2.gz	XHHYBATXXKTANK-GFCCVEGCSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CC[NH+](C)CC[C@@H](C)[N@H+](C)CC=C	681696897	487032989	/nfs/dbraw/zinc/03/29/89/487032989.db2.gz	XHHYBATXXKTANK-GFCCVEGCSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CC[NH+](C)CC[C@@H](C)[N@@H+](C)CC=C	681696897	487032993	/nfs/dbraw/zinc/03/29/93/487032993.db2.gz	XHHYBATXXKTANK-GFCCVEGCSA-N	2	1	196.338	2.001	20	30		AEEDMP
C=CCCC[N@H+]1CC[C@@H]([NH3+])[C@@H](CC)C1	226032283	487045848	/nfs/dbraw/zinc/04/58/48/487045848.db2.gz	CNSZYJCZVIAHLP-NWDGAFQWSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=C(CC)C[NH2+][C@H]1CC[N@@H+](C)[C@@H](C)C1	226873401	487053605	/nfs/dbraw/zinc/05/36/05/487053605.db2.gz	ZBWGENJUTWHSFF-RYUDHWBXSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=C(CC)C[NH2+][C@@H]1CC[N@@H+](C)[C@@H](C)C1	226873392	487053679	/nfs/dbraw/zinc/05/36/79/487053679.db2.gz	ZBWGENJUTWHSFF-NWDGAFQWSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CCCCCC[N@@H+](C)CCC[NH3+]	234288543	487096386	/nfs/dbraw/zinc/09/63/86/487096386.db2.gz	RHKXHMAXKXVJGU-UHFFFAOYSA-N	2	1	184.327	2.013	20	30		AEEDMP
C=CCCC[N@H+]1CC[C@@H]([NH3+])[C@H](CC)C1	251586173	487118525	/nfs/dbraw/zinc/11/85/25/487118525.db2.gz	CNSZYJCZVIAHLP-VXGBXAGGSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCC[C@H](C)[NH2+][C@@H](C[NH3+])CC(C)C	666799252	487339342	/nfs/dbraw/zinc/33/93/42/487339342.db2.gz	MGYCWQXTVFIKTK-NWDGAFQWSA-N	2	1	198.354	2.304	20	30		AEEDMP
C=CCC[C@@H](C)[NH2+][C@@H](C[NH3+])CC(C)C	666799254	487339353	/nfs/dbraw/zinc/33/93/53/487339353.db2.gz	MGYCWQXTVFIKTK-VXGBXAGGSA-N	2	1	198.354	2.304	20	30		AEEDMP
C=CCC[C@@H](C)[NH2+][C@H](C[NH3+])CCCC	666759231	487334884	/nfs/dbraw/zinc/33/48/84/487334884.db2.gz	WITNLHOHPJHHKB-NEPJUHHUSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCC[C@@H](C)[NH2+][C@@H](C[NH3+])CCCC	666759234	487334899	/nfs/dbraw/zinc/33/48/99/487334899.db2.gz	WITNLHOHPJHHKB-VXGBXAGGSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCC[C@H](C)[NH2+][C@@H](C[NH3+])CCCC	666759232	487334993	/nfs/dbraw/zinc/33/49/93/487334993.db2.gz	WITNLHOHPJHHKB-NWDGAFQWSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCC[C@H](C)[NH2+][C@H](C[NH3+])CCCC	666759233	487335248	/nfs/dbraw/zinc/33/52/48/487335248.db2.gz	WITNLHOHPJHHKB-RYUDHWBXSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCC[C@H](C)[NH2+]C[C@@H]1CCCC[NH2+]1	666770180	487335768	/nfs/dbraw/zinc/33/57/68/487335768.db2.gz	ODKVUUDJYIWOKP-RYUDHWBXSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@H](C)[NH2+]C[C@H]1CCCC[NH2+]1	666770179	487335995	/nfs/dbraw/zinc/33/59/95/487335995.db2.gz	ODKVUUDJYIWOKP-NWDGAFQWSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@@H](C)[NH2+]C[C@H]1CCCC[NH2+]1	666770181	487336145	/nfs/dbraw/zinc/33/61/45/487336145.db2.gz	ODKVUUDJYIWOKP-VXGBXAGGSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@@H](C)[NH2+]C[C@@H]1CCCC[NH2+]1	666770178	487336342	/nfs/dbraw/zinc/33/63/42/487336342.db2.gz	ODKVUUDJYIWOKP-NEPJUHHUSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@H](C)[NH2+][C@H](C[NH3+])CC(C)C	666799253	487339313	/nfs/dbraw/zinc/33/93/13/487339313.db2.gz	MGYCWQXTVFIKTK-RYUDHWBXSA-N	2	1	198.354	2.304	20	30		AEEDMP
C=CCC[C@@H](C)[NH2+][C@H](C[NH3+])CC(C)C	666799249	487339324	/nfs/dbraw/zinc/33/93/24/487339324.db2.gz	MGYCWQXTVFIKTK-NEPJUHHUSA-N	2	1	198.354	2.304	20	30		AEEDMP
CCCCCCC[N@H+]1CC[C@@H](C[NH3+])C1	100011655	582479516	/nfs/dbraw/zinc/47/95/16/582479516.db2.gz	LRBPCGXGWQDSAJ-LBPRGKRZSA-N	2	1	198.354	2.237	20	30		AEEDMP
CCCCCCC[N@H+]1CC[C@H](C[NH3+])C1	100011652	582479534	/nfs/dbraw/zinc/47/95/34/582479534.db2.gz	LRBPCGXGWQDSAJ-GFCCVEGCSA-N	2	1	198.354	2.237	20	30		AEEDMP
C=CCCCC[NH2+]C1CC[NH+](C)CC1	393691213	582493251	/nfs/dbraw/zinc/49/32/51/582493251.db2.gz	RAIXKFPDKFMVAS-UHFFFAOYSA-N	2	1	196.338	2.027	20	30		AEEDMP
CCCCCCC[N@@H+](C)C[C@H](C)[NH3+]	111221308	582496464	/nfs/dbraw/zinc/49/64/64/582496464.db2.gz	VNIJAZZUXJWRLP-NSHDSACASA-N	2	1	186.343	2.236	20	30		AEEDMP
CCCCCCC[N@@H+](C)C[C@@H](C)[NH3+]	111221305	582496690	/nfs/dbraw/zinc/49/66/90/582496690.db2.gz	VNIJAZZUXJWRLP-LLVKDONJSA-N	2	1	186.343	2.236	20	30		AEEDMP
C=CCCCC[C@H](C)[NH2+]CC1([NH3+])CC1	902403803	582603285	/nfs/dbraw/zinc/60/32/85/582603285.db2.gz	BMNRQDPHYZEACU-NSHDSACASA-N	2	1	196.338	2.202	20	30		AEEDMP
C=CCCCC[C@@H](C)[NH2+]CC1([NH3+])CC1	902403801	582603436	/nfs/dbraw/zinc/60/34/36/582603436.db2.gz	BMNRQDPHYZEACU-LLVKDONJSA-N	2	1	196.338	2.202	20	30		AEEDMP
C=CCC[C@H](CCC)[NH2+]CC1([NH3+])CC1	902418729	582604560	/nfs/dbraw/zinc/60/45/60/582604560.db2.gz	YZQMSULAAGIACC-NSHDSACASA-N	2	1	196.338	2.202	20	30		AEEDMP
C=CCC[C@@H](CCC)[NH2+]CC1([NH3+])CC1	902418728	582604612	/nfs/dbraw/zinc/60/46/12/582604612.db2.gz	YZQMSULAAGIACC-LLVKDONJSA-N	2	1	196.338	2.202	20	30		AEEDMP
C=CC[NH+]1CCC([NH2+]CCCC)CC1	906529677	582656855	/nfs/dbraw/zinc/65/68/55/582656855.db2.gz	RVLUYDXJMARXTM-UHFFFAOYSA-N	2	1	196.338	2.027	20	30		AEEDMP
C=C(CC)C[NH2+][C@H]1CC[N@@H+](C)[C@H](C)C1	158114025	582663452	/nfs/dbraw/zinc/66/34/52/582663452.db2.gz	ZBWGENJUTWHSFF-NEPJUHHUSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=C(CC)C[NH2+][C@@H]1CC[N@@H+](C)[C@H](C)C1	158113874	582663474	/nfs/dbraw/zinc/66/34/74/582663474.db2.gz	ZBWGENJUTWHSFF-VXGBXAGGSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@@H]1CC[N@H+](C)[C@@H](C)C1	161667518	582701762	/nfs/dbraw/zinc/70/17/62/582701762.db2.gz	NTFRMSSVWLROTE-SDDRHHMPSA-N	2	1	196.338	2.023	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@@H]1CC[N@@H+](C)[C@@H](C)C1	161667518	582701765	/nfs/dbraw/zinc/70/17/65/582701765.db2.gz	NTFRMSSVWLROTE-SDDRHHMPSA-N	2	1	196.338	2.023	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@H]1CC[N@H+](C)[C@@H](C)C1	161667773	582701793	/nfs/dbraw/zinc/70/17/93/582701793.db2.gz	NTFRMSSVWLROTE-SRVKXCTJSA-N	2	1	196.338	2.023	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@H]1CC[N@@H+](C)[C@@H](C)C1	161667773	582701794	/nfs/dbraw/zinc/70/17/94/582701794.db2.gz	NTFRMSSVWLROTE-SRVKXCTJSA-N	2	1	196.338	2.023	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@@H]1CC[N@H+](C)[C@H](C)C1	161667395	582702104	/nfs/dbraw/zinc/70/21/04/582702104.db2.gz	NTFRMSSVWLROTE-QJPTWQEYSA-N	2	1	196.338	2.023	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@@H]1CC[N@@H+](C)[C@H](C)C1	161667395	582702105	/nfs/dbraw/zinc/70/21/05/582702105.db2.gz	NTFRMSSVWLROTE-QJPTWQEYSA-N	2	1	196.338	2.023	20	30		AEEDMP
C=CCCCCC[C@H](C)[NH2+]CC[NH3+]	817934807	582999205	/nfs/dbraw/zinc/99/92/05/582999205.db2.gz	CWDFZCSQXHZTKY-NSHDSACASA-N	2	1	184.327	2.060	20	30		AEEDMP
C=CCCCCC[C@@H](C)[NH2+]CC[NH3+]	817934806	582999438	/nfs/dbraw/zinc/99/94/38/582999438.db2.gz	CWDFZCSQXHZTKY-LLVKDONJSA-N	2	1	184.327	2.060	20	30		AEEDMP
C=CCCCCC[C@@H](C)[NH2+][C@H](C)C[NH3+]	817965741	582999712	/nfs/dbraw/zinc/99/97/12/582999712.db2.gz	BYINDIXIGOGJBI-VXGBXAGGSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCCCCC[C@H](C)[NH2+][C@@H](C)C[NH3+]	817969349	582999911	/nfs/dbraw/zinc/99/99/11/582999911.db2.gz	BYINDIXIGOGJBI-RYUDHWBXSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCCCCC[C@@H](C)[NH2+]CC[NH2+]C	817951304	583000143	/nfs/dbraw/zinc/00/01/43/583000143.db2.gz	DEXGZNCQWULBKN-GFCCVEGCSA-N	2	1	198.354	2.320	20	30		AEEDMP
C=CCCCCC[C@@H](C)[NH2+][C@@H](C)C[NH3+]	817969348	583000183	/nfs/dbraw/zinc/00/01/83/583000183.db2.gz	BYINDIXIGOGJBI-NEPJUHHUSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCC[C@H](CCC)[NH2+][C@@H](C)C[NH3+]	817969613	583000204	/nfs/dbraw/zinc/00/02/04/583000204.db2.gz	FBMYFAKNRHBMNL-QWRGUYRKSA-N	2	1	184.327	2.058	20	30		AEEDMP
C=CCC[C@@H](CCC)[NH2+][C@@H](C)C[NH3+]	817969614	583000271	/nfs/dbraw/zinc/00/02/71/583000271.db2.gz	FBMYFAKNRHBMNL-WDEREUQCSA-N	2	1	184.327	2.058	20	30		AEEDMP
C=CCCCCC[C@H](C)[NH2+]CC[NH2+]C	817951314	583000350	/nfs/dbraw/zinc/00/03/50/583000350.db2.gz	DEXGZNCQWULBKN-LBPRGKRZSA-N	2	1	198.354	2.320	20	30		AEEDMP
C=CCCCCC[C@H](C)[NH2+][C@H](C)C[NH3+]	817965740	583000625	/nfs/dbraw/zinc/00/06/25/583000625.db2.gz	BYINDIXIGOGJBI-NWDGAFQWSA-N	2	1	198.354	2.448	20	30		AEEDMP
C=CCCCC[C@@H](C)[NH2+][C@@H](C)C[NH3+]	817970535	583001358	/nfs/dbraw/zinc/00/13/58/583001358.db2.gz	ZIWIUADTGICODZ-MNOVXSKESA-N	2	1	184.327	2.058	20	30		AEEDMP
C=CCCCC[C@H](C)[NH2+][C@@H](C)C[NH3+]	817970536	583001429	/nfs/dbraw/zinc/00/14/29/583001429.db2.gz	ZIWIUADTGICODZ-QWRGUYRKSA-N	2	1	184.327	2.058	20	30		AEEDMP
CCCCCCC[N@@H+]1CCC[C@H]([NH3+])C1	108665147	583180541	/nfs/dbraw/zinc/18/05/41/583180541.db2.gz	AFPMZCDPKTYKNQ-LBPRGKRZSA-N	2	1	198.354	2.380	20	30		AEEDMP
CCCCCCC[N@@H+]1CCC[C@@H]([NH3+])C1	108665150	583180952	/nfs/dbraw/zinc/18/09/52/583180952.db2.gz	AFPMZCDPKTYKNQ-GFCCVEGCSA-N	2	1	198.354	2.380	20	30		AEEDMP
C=CC[C@H](CC)[NH2+]C1CC[NH+](C)CC1	308738023	491118419	/nfs/dbraw/zinc/11/84/19/491118419.db2.gz	MSHPLOZMGPQEFF-NSHDSACASA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CC[C@@H](CC)[NH2+]C1CC[NH+](C)CC1	308738021	491118424	/nfs/dbraw/zinc/11/84/24/491118424.db2.gz	MSHPLOZMGPQEFF-LLVKDONJSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@H]1CC[N@H+](C)[C@H](C)C1	161667654	1188780824	/nfs/dbraw/zinc/78/08/24/1188780824.db2.gz	NTFRMSSVWLROTE-TUAOUCFPSA-N	2	1	196.338	2.023	20	30		AEEDMP
C=CC[C@H](C)[NH2+][C@H]1CC[N@@H+](C)[C@H](C)C1	161667654	1188780829	/nfs/dbraw/zinc/78/08/29/1188780829.db2.gz	NTFRMSSVWLROTE-TUAOUCFPSA-N	2	1	196.338	2.023	20	30		AEEDMP
CCCCCCC[N@@H+](C)CCC[NH3+]	59088274	697623195	/nfs/dbraw/zinc/62/31/95/697623195.db2.gz	VWHIHECLWYKUHZ-UHFFFAOYSA-N	2	1	186.343	2.237	20	30		AEEDMP
CCCCCCC[N@@H+]1CCC[C@@H]1C[NH3+]	59089470	697623307	/nfs/dbraw/zinc/62/33/07/697623307.db2.gz	KNDFRGCDXUCZSH-GFCCVEGCSA-N	2	1	198.354	2.380	20	30		AEEDMP
CCCCCCC[N@H+]1CCC[C@@H]1C[NH3+]	59089470	697623310	/nfs/dbraw/zinc/62/33/10/697623310.db2.gz	KNDFRGCDXUCZSH-GFCCVEGCSA-N	2	1	198.354	2.380	20	30		AEEDMP
CCCCCCC[N@@H+](C)C1CC([NH3+])C1	384818087	697931309	/nfs/dbraw/zinc/93/13/09/697931309.db2.gz	DPKRBWLWAZUHSU-UHFFFAOYSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@@H+]1C[C@H]([NH3+])C[C@@H]1C	385198714	697933278	/nfs/dbraw/zinc/93/32/78/697933278.db2.gz	PYYKAWBZNPVAKP-NWDGAFQWSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@H+]1C[C@H]([NH3+])C[C@@H]1C	385198714	697933281	/nfs/dbraw/zinc/93/32/81/697933281.db2.gz	PYYKAWBZNPVAKP-NWDGAFQWSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@@H+]1C[C@@H]([NH3+])C[C@H]1C	385198712	697933324	/nfs/dbraw/zinc/93/33/24/697933324.db2.gz	PYYKAWBZNPVAKP-NEPJUHHUSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@H+]1C[C@@H]([NH3+])C[C@H]1C	385198712	697933328	/nfs/dbraw/zinc/93/33/28/697933328.db2.gz	PYYKAWBZNPVAKP-NEPJUHHUSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C	385198715	697933378	/nfs/dbraw/zinc/93/33/78/697933378.db2.gz	PYYKAWBZNPVAKP-RYUDHWBXSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@H+]1C[C@@H]([NH3+])C[C@@H]1C	385198715	697933383	/nfs/dbraw/zinc/93/33/83/697933383.db2.gz	PYYKAWBZNPVAKP-RYUDHWBXSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@@H+]1C[C@H]([NH3+])C[C@H]1C	385198716	697933517	/nfs/dbraw/zinc/93/35/17/697933517.db2.gz	PYYKAWBZNPVAKP-VXGBXAGGSA-N	2	1	198.354	2.378	20	30		AEEDMP
CCCCCCC[N@H+]1C[C@H]([NH3+])C[C@H]1C	385198716	697933518	/nfs/dbraw/zinc/93/35/18/697933518.db2.gz	PYYKAWBZNPVAKP-VXGBXAGGSA-N	2	1	198.354	2.378	20	30		AEEDMP
C=CCCCC[NH2+][C@H]1CCC[NH2+][C@H]1C	396560258	698036302	/nfs/dbraw/zinc/03/63/02/698036302.db2.gz	JPXYMAMNFNFGPK-RYUDHWBXSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCCCC[NH2+][C@H]1CCC[NH2+][C@@H]1C	396560255	698036428	/nfs/dbraw/zinc/03/64/28/698036428.db2.gz	JPXYMAMNFNFGPK-NEPJUHHUSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCCCC[NH2+][C@@H]1CCC[NH2+][C@H]1C	396560257	698036546	/nfs/dbraw/zinc/03/65/46/698036546.db2.gz	JPXYMAMNFNFGPK-NWDGAFQWSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCCCC[NH2+][C@@H]1CCC[NH2+][C@@H]1C	396560261	698036601	/nfs/dbraw/zinc/03/66/01/698036601.db2.gz	JPXYMAMNFNFGPK-VXGBXAGGSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@@H](C)[NH2+]C1CC[NH+](C)CC1	96034287	166168972	/nfs/dbraw/zinc/16/89/72/166168972.db2.gz	WGHZHDDGLCSLDR-LLVKDONJSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CCC[C@H](C)[NH2+]C1CC[NH+](C)CC1	96034286	166169805	/nfs/dbraw/zinc/16/98/05/166169805.db2.gz	WGHZHDDGLCSLDR-NSHDSACASA-N	2	1	196.338	2.025	20	30		AEEDMP
C=CC[N@@H+](CC[NH3+])CC1CCCCC1	76582191	166177053	/nfs/dbraw/zinc/17/70/53/166177053.db2.gz	HAUFCGOAGJEJKP-UHFFFAOYSA-N	2	1	196.338	2.013	20	30		AEEDMP
C=CC[N@H+](CC[NH3+])CC1CCCCC1	76582191	166177054	/nfs/dbraw/zinc/17/70/54/166177054.db2.gz	HAUFCGOAGJEJKP-UHFFFAOYSA-N	2	1	196.338	2.013	20	30		AEEDMP
C=CCCCC[C@H](C)[NH2+]CC[NH2+]CC	643505462	352978167	/nfs/dbraw/zinc/97/81/67/352978167.db2.gz	OFTQWOCDEGIWFH-LBPRGKRZSA-N	2	1	198.354	2.320	20	30		AEEDMP
C=C(C)C[NH+]1CCC([NH2+]C(C)C)CC1	591081514	346802917	/nfs/dbraw/zinc/80/29/17/346802917.db2.gz	DPOCNLSLKTXIIR-UHFFFAOYSA-N	2	1	196.338	2.025	20	30		AEEDMP
C=C(C)C[N@@H+](C)CCC[NH+](CC)CC	599183607	346901774	/nfs/dbraw/zinc/90/17/74/346901774.db2.gz	XMCDMBCNJBXDMX-UHFFFAOYSA-N	2	1	198.354	2.226	20	30		AEEDMP
C=C(C)C[N@H+](C)CCC[NH+](CC)CC	599183607	346901777	/nfs/dbraw/zinc/90/17/77/346901777.db2.gz	XMCDMBCNJBXDMX-UHFFFAOYSA-N	2	1	198.354	2.226	20	30		AEEDMP
C=C(CC)C[NH2+][C@@H](CC)[C@@H]1CCC[NH2+]1	643493502	352967217	/nfs/dbraw/zinc/96/72/17/352967217.db2.gz	LPOIXCZIHDLANR-RYUDHWBXSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=C(CC)C[NH2+][C@H](CC)[C@@H]1CCC[NH2+]1	643493501	352967591	/nfs/dbraw/zinc/96/75/91/352967591.db2.gz	LPOIXCZIHDLANR-NEPJUHHUSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@@H](CC)[NH2+][C@H]1CCC[NH2+]C1	643496938	352971044	/nfs/dbraw/zinc/97/10/44/352971044.db2.gz	YGPSWHPHVLJDLW-NEPJUHHUSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@@H](CC)[NH2+][C@@H]1CCC[NH2+]C1	643496941	352971047	/nfs/dbraw/zinc/97/10/47/352971047.db2.gz	YGPSWHPHVLJDLW-VXGBXAGGSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@H](CC)[NH2+][C@@H]1CCC[NH2+]C1	643496939	352971076	/nfs/dbraw/zinc/97/10/76/352971076.db2.gz	YGPSWHPHVLJDLW-NWDGAFQWSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@H](CC)[NH2+][C@H]1CCC[NH2+]C1	643496940	352971354	/nfs/dbraw/zinc/97/13/54/352971354.db2.gz	YGPSWHPHVLJDLW-RYUDHWBXSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@H](CCC)[NH2+]CC[NH2+]CC	643505383	352977944	/nfs/dbraw/zinc/97/79/44/352977944.db2.gz	TUXOHSPGJBNNAE-LBPRGKRZSA-N	2	1	198.354	2.320	20	30		AEEDMP
C=CCCCC[C@@H](C)[NH2+]CC[NH2+]CC	643505461	352978274	/nfs/dbraw/zinc/97/82/74/352978274.db2.gz	OFTQWOCDEGIWFH-GFCCVEGCSA-N	2	1	198.354	2.320	20	30		AEEDMP
C=CCC[C@@H](CCC)[NH2+]CC[NH2+]CC	643505382	352978293	/nfs/dbraw/zinc/97/82/93/352978293.db2.gz	TUXOHSPGJBNNAE-GFCCVEGCSA-N	2	1	198.354	2.320	20	30		AEEDMP
C=CCC[C@H](CC)[NH2+]CC[NH2+]C1CC1	643506236	352979685	/nfs/dbraw/zinc/97/96/85/352979685.db2.gz	PHQCQVFIBRCNOL-NSHDSACASA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@@H](CC)[NH2+]CC[NH2+]C1CC1	643506235	352979867	/nfs/dbraw/zinc/97/98/67/352979867.db2.gz	PHQCQVFIBRCNOL-LLVKDONJSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCC[C@H](CC)[NH2+][C@H](C[NH3+])C1CC1	643512705	352983503	/nfs/dbraw/zinc/98/35/03/352983503.db2.gz	WJCLYBDRPSPQDM-NWDGAFQWSA-N	2	1	196.338	2.058	20	30		AEEDMP
C=CCC[C@@H](CC)[NH2+][C@H](C[NH3+])C1CC1	643512732	352983638	/nfs/dbraw/zinc/98/36/38/352983638.db2.gz	WJCLYBDRPSPQDM-VXGBXAGGSA-N	2	1	196.338	2.058	20	30		AEEDMP
C=CCC[C@H](CC)[NH2+][C@@H](C[NH3+])C1CC1	643512706	352983714	/nfs/dbraw/zinc/98/37/14/352983714.db2.gz	WJCLYBDRPSPQDM-RYUDHWBXSA-N	2	1	196.338	2.058	20	30		AEEDMP
C=CCC[C@@H](CC)[NH2+][C@@H](C[NH3+])C1CC1	643512703	352983793	/nfs/dbraw/zinc/98/37/93/352983793.db2.gz	WJCLYBDRPSPQDM-NEPJUHHUSA-N	2	1	196.338	2.058	20	30		AEEDMP
C=CCC[C@H](CCC)[NH2+][C@H](C)C[NH3+]	643519192	352990044	/nfs/dbraw/zinc/99/00/44/352990044.db2.gz	FBMYFAKNRHBMNL-MNOVXSKESA-N	2	1	184.327	2.058	20	30		AEEDMP
C=CCC[C@@H](CCC)[NH2+][C@H](C)C[NH3+]	643519191	352990330	/nfs/dbraw/zinc/99/03/30/352990330.db2.gz	FBMYFAKNRHBMNL-GHMZBOCLSA-N	2	1	184.327	2.058	20	30		AEEDMP
C=CCCCC[C@@H](C)[NH2+][C@H](C)C[NH3+]	643519761	352990915	/nfs/dbraw/zinc/99/09/15/352990915.db2.gz	ZIWIUADTGICODZ-GHMZBOCLSA-N	2	1	184.327	2.058	20	30		AEEDMP
C=CCCCC[C@H](C)[NH2+][C@H](C)C[NH3+]	643519762	352991280	/nfs/dbraw/zinc/99/12/80/352991280.db2.gz	ZIWIUADTGICODZ-WDEREUQCSA-N	2	1	184.327	2.058	20	30		AEEDMP
C=CCC[NH2+][C@H](C[NH3+])C1CCCCC1	168627367	375399184	/nfs/dbraw/zinc/39/91/84/375399184.db2.gz	LWGZOSPSYQUDAH-GFCCVEGCSA-N	2	1	196.338	2.060	20	30		AEEDMP
C=CCC[NH2+][C@@H](C[NH3+])C1CCCCC1	168627270	375399347	/nfs/dbraw/zinc/39/93/47/375399347.db2.gz	LWGZOSPSYQUDAH-LBPRGKRZSA-N	2	1	196.338	2.060	20	30		AEEDMP
C=CCC[N@H+](CCC)C1CC[NH2+]CC1	70593211	409430197	/nfs/dbraw/zinc/43/01/97/409430197.db2.gz	WMOJCKBKMSZWOU-UHFFFAOYSA-N	2	1	196.338	2.027	20	30		AEEDMP
C=CCCC[N@@H+]1CCCC[C@H]1CC[NH3+]	70593354	409430212	/nfs/dbraw/zinc/43/02/12/409430212.db2.gz	GBJONSNATBKCSY-LBPRGKRZSA-N	2	1	196.338	2.156	20	30		AEEDMP
C=CCCC[N@@H+]1CCC[C@@H]([C@@H](C)[NH3+])C1	70593370	409430554	/nfs/dbraw/zinc/43/05/54/409430554.db2.gz	HBIWKKVKNRBROD-VXGBXAGGSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCCC[N@@H+]1CCCC[C@@H]1CC[NH3+]	70593353	409430880	/nfs/dbraw/zinc/43/08/80/409430880.db2.gz	GBJONSNATBKCSY-GFCCVEGCSA-N	2	1	196.338	2.156	20	30		AEEDMP
C=CCCC[N@@H+]1CCC[C@H]([C@@H](C)[NH3+])C1	70593372	409430967	/nfs/dbraw/zinc/43/09/67/409430967.db2.gz	HBIWKKVKNRBROD-NEPJUHHUSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCCC[N@@H+]1CCC[C@@H]([C@H](C)[NH3+])C1	70593369	409431560	/nfs/dbraw/zinc/43/15/60/409431560.db2.gz	HBIWKKVKNRBROD-NWDGAFQWSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCCC[N@@H+]1CCC[C@H]([C@H](C)[NH3+])C1	70593371	409431596	/nfs/dbraw/zinc/43/15/96/409431596.db2.gz	HBIWKKVKNRBROD-RYUDHWBXSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCCC[N@@H+]1CCC[C@@H](CC[NH3+])C1	70593366	409431734	/nfs/dbraw/zinc/43/17/34/409431734.db2.gz	ZXFWQFBOIKJTHC-LBPRGKRZSA-N	2	1	196.338	2.013	20	30		AEEDMP
C=CCCC[N@@H+]1CCC[C@H](CC[NH3+])C1	70593365	409431769	/nfs/dbraw/zinc/43/17/69/409431769.db2.gz	ZXFWQFBOIKJTHC-GFCCVEGCSA-N	2	1	196.338	2.013	20	30		AEEDMP
C=CC[C@H]1CCC[N@H+](CC(C)(C)N)C1	656786891	409450605	/nfs/dbraw/zinc/45/06/05/409450605.db2.gz	CUJBIYSUWMLYER-NSHDSACASA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CC[C@H]1CCCN(CC(C)(C)[NH3+])C1	656786891	409450608	/nfs/dbraw/zinc/45/06/08/409450608.db2.gz	CUJBIYSUWMLYER-NSHDSACASA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CC[C@@H]1CCC[N@H+](CC(C)(C)N)C1	656786890	409451043	/nfs/dbraw/zinc/45/10/43/409451043.db2.gz	CUJBIYSUWMLYER-LLVKDONJSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CC[C@@H]1CCCN(CC(C)(C)[NH3+])C1	656786890	409451047	/nfs/dbraw/zinc/45/10/47/409451047.db2.gz	CUJBIYSUWMLYER-LLVKDONJSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCCC[N@H+]1CC[C@H]([NH3+])[C@@H](CC)C1	122820194	409467312	/nfs/dbraw/zinc/46/73/12/409467312.db2.gz	CNSZYJCZVIAHLP-RYUDHWBXSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCCC[N@H+]1CC[C@H]([NH3+])[C@H](CC)C1	122819993	409467543	/nfs/dbraw/zinc/46/75/43/409467543.db2.gz	CNSZYJCZVIAHLP-NEPJUHHUSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCCC[N@H+](C)CC[C@H]([NH3+])C(C)C	133301030	409494242	/nfs/dbraw/zinc/49/42/42/409494242.db2.gz	ADNLZNAWKFSFOL-LBPRGKRZSA-N	2	1	198.354	2.258	20	30		AEEDMP
C=CCCC[N@H+](C)CC[C@@H]([NH3+])C(C)C	133300823	409495593	/nfs/dbraw/zinc/49/55/93/409495593.db2.gz	ADNLZNAWKFSFOL-GFCCVEGCSA-N	2	1	198.354	2.258	20	30		AEEDMP
C=CC[N@@H+]1CCC[C@@H](C)[C@H]1CCC[NH3+]	662317276	409713808	/nfs/dbraw/zinc/71/38/08/409713808.db2.gz	PNQWHXYFVBKPGQ-VXGBXAGGSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CC[N@H+](CCC[NH3+])CC1CCCC1	308830324	409753207	/nfs/dbraw/zinc/75/32/07/409753207.db2.gz	JEGSUJHHVCXXKY-UHFFFAOYSA-N	2	1	196.338	2.013	20	30		AEEDMP
C=CCCCCC[N@H+](C)CC(C)(C)[NH3+]	309023007	409765850	/nfs/dbraw/zinc/76/58/50/409765850.db2.gz	YKLUFUSFYQAMOT-UHFFFAOYSA-N	2	1	198.354	2.402	20	30		AEEDMP
C=C(CC)C[NH2+][C@@H](C)[C@@H]1CCCC[NH2+]1	313496804	409777272	/nfs/dbraw/zinc/77/72/72/409777272.db2.gz	JFBABEIIVNBLCL-RYUDHWBXSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=C(CC)C[NH2+][C@H](C)[C@@H]1CCCC[NH2+]1	313496801	409777434	/nfs/dbraw/zinc/77/74/34/409777434.db2.gz	JFBABEIIVNBLCL-NEPJUHHUSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=C(CC)C[NH2+][C@H](C)[C@H]1CCCC[NH2+]1	313496809	409778133	/nfs/dbraw/zinc/77/81/33/409778133.db2.gz	JFBABEIIVNBLCL-VXGBXAGGSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=C(CC)C[NH2+][C@@H](C)[C@H]1CCCC[NH2+]1	313496802	409779629	/nfs/dbraw/zinc/77/96/29/409779629.db2.gz	JFBABEIIVNBLCL-NWDGAFQWSA-N	2	1	196.338	2.073	20	30		AEEDMP
C=CCCCC[C@@H](C)[NH2+][C@@H](C)C[NH2+]C	665298503	409876300	/nfs/dbraw/zinc/87/63/00/409876300.db2.gz	XDJZGLDNVVLYFM-NEPJUHHUSA-N	2	1	198.354	2.319	20	30		AEEDMP
C=CCCCC[C@H](C)[NH2+][C@@H](C)C[NH2+]C	665298505	409876736	/nfs/dbraw/zinc/87/67/36/409876736.db2.gz	XDJZGLDNVVLYFM-RYUDHWBXSA-N	2	1	198.354	2.319	20	30		AEEDMP
C=CCCCC[C@H](C)[NH2+][C@H](C)C[NH2+]C	665298504	409876682	/nfs/dbraw/zinc/87/66/82/409876682.db2.gz	XDJZGLDNVVLYFM-NWDGAFQWSA-N	2	1	198.354	2.319	20	30		AEEDMP
C=CCCCC[C@@H](C)[NH2+][C@H](C)C[NH2+]C	665298506	409877153	/nfs/dbraw/zinc/87/71/53/409877153.db2.gz	XDJZGLDNVVLYFM-VXGBXAGGSA-N	2	1	198.354	2.319	20	30		AEEDMP
C=CCC[N@@H+]1CCC[C@@H](C)[C@@H]1CC[NH3+]	404284845	410042051	/nfs/dbraw/zinc/04/20/51/410042051.db2.gz	HJJAQZPFHMHXKM-NEPJUHHUSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCC[N@@H+]1CCC[C@H](C)[C@@H]1CC[NH3+]	404284848	410042067	/nfs/dbraw/zinc/04/20/67/410042067.db2.gz	HJJAQZPFHMHXKM-RYUDHWBXSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCC[N@@H+]1CCC[C@H](C)[C@H]1CC[NH3+]	404284846	410042673	/nfs/dbraw/zinc/04/26/73/410042673.db2.gz	HJJAQZPFHMHXKM-NWDGAFQWSA-N	2	1	196.338	2.012	20	30		AEEDMP
C=CCC[N@@H+]1CCC[C@@H](C)[C@H]1CC[NH3+]	404284850	410042896	/nfs/dbraw/zinc/04/28/96/410042896.db2.gz	HJJAQZPFHMHXKM-VXGBXAGGSA-N	2	1	196.338	2.012	20	30		AEEDMP
CCCCCCCC[N@@H+]1CC[C@H]([NH3+])C1	88236264	629823023	/nfs/dbraw/zinc/82/30/23/629823023.db2.gz	NSLNKGIVHHODBV-LBPRGKRZSA-N	2	1	198.354	2.380	20	30		AEEDMP
CCCCCCCC[N@H+]1CC[C@H]([NH3+])C1	88236264	629823027	/nfs/dbraw/zinc/82/30/27/629823027.db2.gz	NSLNKGIVHHODBV-LBPRGKRZSA-N	2	1	198.354	2.380	20	30		AEEDMP
CCCCCCCC[N@@H+]1CC[C@@H](N)C1	88236265	631159623	/nfs/dbraw/zinc/15/96/23/631159623.db2.gz	NSLNKGIVHHODBV-GFCCVEGCSA-N	2	1	198.354	2.380	20	30		AEEDMP
CCCCCCCC[N@@H+]1CC[C@@H]([NH3+])C1	88236265	631159628	/nfs/dbraw/zinc/15/96/28/631159628.db2.gz	NSLNKGIVHHODBV-GFCCVEGCSA-N	2	1	198.354	2.380	20	30		AEEDMP
CCCCCCCC[N@H+]1CC[C@@H]([NH3+])C1	88236265	631159629	/nfs/dbraw/zinc/15/96/29/631159629.db2.gz	NSLNKGIVHHODBV-GFCCVEGCSA-N	2	1	198.354	2.380	20	30		AEEDMP