smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@H]1CCC[N@@H+](Cc2cccc(Cl)c2[O-])C1	ZINC000179643808	368346817	/nfs/dbraw/zinc/34/68/17/368346817.db2.gz	LWLDCHSRYOGSDJ-LLVKDONJSA-N	0	1	283.755	2.431	10	10		CECEMN
Cc1cccc(C[N@H+]2CCC[C@@H](Cn3cncn3)C2)c1O	ZINC000183405488	395255919	/nfs/dbraw/zinc/25/59/19/395255919.db2.gz	SEBIRLDNXJROQJ-CQSZACIVSA-N	0	1	286.379	2.204	10	10		CECEMN
CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@@H]2CCCO)c1[O-]	ZINC000052761430	625901326	/nfs/dbraw/zinc/90/13/26/625901326.db2.gz	CBSNCUNIAMBXLZ-CQSZACIVSA-N	0	1	295.354	2.471	10	10		CECEMN
CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@@H]2CCCO)c1[O-]	ZINC000052761430	625901328	/nfs/dbraw/zinc/90/13/28/625901328.db2.gz	CBSNCUNIAMBXLZ-CQSZACIVSA-N	0	1	295.354	2.471	10	10		CECEMN
C[C@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@H]1N(C)C	ZINC000252781412	371478613	/nfs/dbraw/zinc/47/86/13/371478613.db2.gz	UMDTUXBEHIIFAE-GXFFZTMASA-N	0	1	268.788	2.428	10	10		CECEMN
C[C@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@H]1N(C)C	ZINC000252781412	371478616	/nfs/dbraw/zinc/47/86/16/371478616.db2.gz	UMDTUXBEHIIFAE-GXFFZTMASA-N	0	1	268.788	2.428	10	10		CECEMN
C[C@@H]([NH2+][C@H]1CCc2ncnn2C1)c1cc(Cl)ccc1[O-]	ZINC000185993556	262075148	/nfs/dbraw/zinc/07/51/48/262075148.db2.gz	ABSROUODSGQIRK-KOLCDFICSA-N	0	1	292.770	2.303	10	10		CECEMN
CCOc1ccc(O)c(CN2C[C@H](C)O[C@@H](C)C2)c1	ZINC000127005478	521146193	/nfs/dbraw/zinc/14/61/93/521146193.db2.gz	QHNNDWJSNDYHMZ-RYUDHWBXSA-N	0	1	265.353	2.400	10	10		CECEMN
COc1cccc(CN2C[C@H](C)O[C@@H](C)C2)c1O	ZINC000126892329	525958602	/nfs/dbraw/zinc/95/86/02/525958602.db2.gz	ZXBGKVPFWXJSAK-QWRGUYRKSA-N	0	1	251.326	2.010	10	10		CECEMN
CC(C)(C)OC(=O)C[C@@H](O)C1=CC=CCC1=S	ZINC000584643263	367174615	/nfs/dbraw/zinc/17/46/15/367174615.db2.gz	ZWFDOKUYNCKTKD-SNVBAGLBSA-N	0	1	254.351	2.335	10	10		CECEMN
CCOC[C@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000272458752	373494452	/nfs/dbraw/zinc/49/44/52/373494452.db2.gz	QMJCQTLMPDSJIN-NSHDSACASA-N	0	1	253.317	2.390	10	10		CECEMN
C[C@H]([NH2+]C[C@@H]1CN(C)CCO1)c1cc(Cl)ccc1[O-]	ZINC000185973082	262074359	/nfs/dbraw/zinc/07/43/59/262074359.db2.gz	MSVAFNAYQFVHLL-CMPLNLGQSA-N	0	1	284.787	2.027	10	10		CECEMN
COc1ccc(O)c([C@@H](C)N[C@@H]2CCCn3ncnc32)c1	ZINC000185662762	262065378	/nfs/dbraw/zinc/06/53/78/262065378.db2.gz	FGQJGLCICCGEEY-ZWNOBZJWSA-N	0	1	288.351	2.178	10	10		CECEMN
C[N@H+](Cc1cccc(F)c1[O-])C[C@H]1CCCOC1	ZINC000160237475	264237394	/nfs/dbraw/zinc/23/73/94/264237394.db2.gz	AUBCQKHYZGKETD-LLVKDONJSA-N	0	1	253.317	2.390	10	10		CECEMN
CC(=O)c1cc(Cl)cc(CN2CC[C@@H]([NH+](C)C)C2)c1[O-]	ZINC000062966535	639801608	/nfs/dbraw/zinc/80/16/08/639801608.db2.gz	LWKRNFZKICLHKV-CYBMUJFWSA-N	0	1	296.798	2.384	10	10		CECEMN
Nc1cccc(Cl)c1N[C@H]1CN2CCC1CC2	ZINC000020383782	171174023	/nfs/dbraw/zinc/17/40/23/171174023.db2.gz	OPEBRVNGWVXUFU-LBPRGKRZSA-N	0	1	251.761	2.428	10	10		CECEMN
CC(=O)c1cc(Cl)cc(C[N@@H+](C)CC2CC(O)C2)c1[O-]	ZINC000091451563	327102538	/nfs/dbraw/zinc/10/25/38/327102538.db2.gz	KOHHJGSKWVCMID-UHFFFAOYSA-N	0	1	297.782	2.451	10	10		CECEMN
[O-]c1c(Cl)cccc1CN1CC[N@H+]2CCC[C@@H]2C1	ZINC000124595964	394838730	/nfs/dbraw/zinc/83/87/30/394838730.db2.gz	JKVFDNGWKRUMJO-GFCCVEGCSA-N	0	1	266.772	2.326	10	10		CECEMN
Cc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccccc1O	ZINC000183615658	395260983	/nfs/dbraw/zinc/26/09/83/395260983.db2.gz	NZOFSCPGLUXIIV-ZWNOBZJWSA-N	0	1	272.352	2.478	10	10		CECEMN
COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O	ZINC000006483558	170204883	/nfs/dbraw/zinc/20/48/83/170204883.db2.gz	IFNAQIAMTNJLIF-UHFFFAOYSA-N	0	1	274.228	2.072	10	10	in-vitro	CECEMN
Nc1ccc(Cc2nnc(-c3cccnc3)[nH]2)cc1	ZINC000072236628	176345763	/nfs/dbraw/zinc/34/57/63/176345763.db2.gz	UVHOETDXKUVHHK-UHFFFAOYSA-N	0	1	251.293	2.040	10	10		CECEMN
CC(=O)c1cc(F)cc(CN2CCC[C@@H](O)[C@@H]2C)c1O	ZINC000296260171	327093755	/nfs/dbraw/zinc/09/37/55/327093755.db2.gz	OBMZPLKYTFYXFN-LKFCYVNXSA-N	0	1	281.327	2.079	10	10		CECEMN
CN1C[C@@H]([NH2+]Cc2c([O-])ccc3ccccc32)CCC1=O	ZINC000084063173	524012612	/nfs/dbraw/zinc/01/26/12/524012612.db2.gz	VMEWLCBNAVUVLR-ZDUSSCGKSA-N	0	1	284.359	2.256	10	10		CECEMN
[O-]c1ccc(Cl)cc1C[N@@H+]1CCC[C@H](n2cncn2)C1	ZINC000119504755	365282684	/nfs/dbraw/zinc/28/26/84/365282684.db2.gz	ASTZRKUCLICFON-ZDUSSCGKSA-N	0	1	292.770	2.474	10	10		CECEMN
[O-]c1ccc(Cl)cc1C[N@H+]1CCC[C@H](n2cncn2)C1	ZINC000119504755	365282686	/nfs/dbraw/zinc/28/26/86/365282686.db2.gz	ASTZRKUCLICFON-ZDUSSCGKSA-N	0	1	292.770	2.474	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1	ZINC000021953229	171340448	/nfs/dbraw/zinc/34/04/48/171340448.db2.gz	VLQWUKLMIXPSJV-PHIMTYICSA-N	0	1	263.337	2.204	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1	ZINC000021953229	171340450	/nfs/dbraw/zinc/34/04/50/171340450.db2.gz	VLQWUKLMIXPSJV-PHIMTYICSA-N	0	1	263.337	2.204	10	10		CECEMN
C[C@@H](C(=O)Nc1ccc(N)cc1)N(C)[C@@H]1CCSC1	ZINC000037174226	173009166	/nfs/dbraw/zinc/00/91/66/173009166.db2.gz	BSFJPJPNANYMKB-GXFFZTMASA-N	0	1	279.409	2.033	10	10		CECEMN
CCOc1cccc(CN2C[C@@H](C)O[C@H](C)C2)c1O	ZINC000127035428	276380102	/nfs/dbraw/zinc/38/01/02/276380102.db2.gz	MBOLLHHPGPUJOY-VXGBXAGGSA-N	0	1	265.353	2.400	10	10		CECEMN
CCOc1cccc(CN2C[C@H](C)O[C@@H](C)C2)c1O	ZINC000127035664	279970324	/nfs/dbraw/zinc/97/03/24/279970324.db2.gz	MBOLLHHPGPUJOY-RYUDHWBXSA-N	0	1	265.353	2.400	10	10		CECEMN
COc1cc(Cl)cc(C[N@H+]2CCCC[C@H]2C(=O)[O-])c1O	ZINC000229118109	639677531	/nfs/dbraw/zinc/67/75/31/639677531.db2.gz	JUOJMEACYUMHIL-NSHDSACASA-N	0	1	299.754	2.493	10	10		CECEMN
Cc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000013334432	560214454	/nfs/dbraw/zinc/21/44/54/560214454.db2.gz	BXWJOXJOMFDQNV-UHFFFAOYSA-N	0	1	254.241	2.182	10	10	in-vitro	CECEMN
CN(Cc1ccccc1)c1ccc2c(c1)NC(=O)[C@H]2N	ZINC000036193709	361835647	/nfs/dbraw/zinc/83/56/47/361835647.db2.gz	SBZDQOYGTZCACI-HNNXBMFYSA-N	0	1	267.332	2.275	10	10		CECEMN
C[C@@H](C(=O)Nc1ccc(N)cc1)N1CCC(C)CC1	ZINC000022155481	171361631	/nfs/dbraw/zinc/36/16/31/171361631.db2.gz	LHBRXIUSJZVDAV-LBPRGKRZSA-N	0	1	261.369	2.328	10	10		CECEMN
C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)c1cc(Cl)ccc1[O-]	ZINC000185973824	262074394	/nfs/dbraw/zinc/07/43/94/262074394.db2.gz	MSVAFNAYQFVHLL-PWSUYJOCSA-N	0	1	284.787	2.027	10	10		CECEMN
C[C@@H]1CCC[C@@H](C)N1CC(=O)Nc1ccc(N)cc1	ZINC000022210347	171373030	/nfs/dbraw/zinc/37/30/30/171373030.db2.gz	BBMOBDAHEWUPFC-VXGBXAGGSA-N	0	1	261.369	2.470	10	10		CECEMN
C[C@@H]([NH2+]C[C@@H]1CN(C)CCO1)c1cc(Cl)ccc1[O-]	ZINC000185973099	262074477	/nfs/dbraw/zinc/07/44/77/262074477.db2.gz	MSVAFNAYQFVHLL-ZYHUDNBSSA-N	0	1	284.787	2.027	10	10		CECEMN
Cc1cc(O)c2c(c1)C(=O)c1ccc(O)cc1C2=O	ZINC000013334403	560214519	/nfs/dbraw/zinc/21/45/19/560214519.db2.gz	VQUUDWPESXALSD-UHFFFAOYSA-N	0	1	254.241	2.182	10	10	biogenic,in-vitro	CECEMN
[O-]c1c(Cl)cccc1C[N@H+]1CCC[C@@H](n2cncn2)C1	ZINC000180067114	368366947	/nfs/dbraw/zinc/36/69/47/368366947.db2.gz	JRPWTFSYDNIDGD-GFCCVEGCSA-N	0	1	292.770	2.474	10	10		CECEMN
C[N@@H+](Cc1ccccc1O)[C@H]1CCCN(c2cccnn2)C1	ZINC000179571382	395196985	/nfs/dbraw/zinc/19/69/85/395196985.db2.gz	HVDIIGPVKQZPHP-HNNXBMFYSA-N	0	1	298.390	2.283	10	10		CECEMN
Cc1ccc(O)c([C@H](C)N[C@H]2CCCn3ncnc32)c1	ZINC000185662628	262065074	/nfs/dbraw/zinc/06/50/74/262065074.db2.gz	IDCNRZUZCAEEKG-AAEUAGOBSA-N	0	1	272.352	2.478	10	10		CECEMN
C[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)c1cc(Cl)ccc1[O-]	ZINC000185993516	262075420	/nfs/dbraw/zinc/07/54/20/262075420.db2.gz	ABSROUODSGQIRK-MWLCHTKSSA-N	0	1	292.770	2.303	10	10		CECEMN
CN(C)C(=O)CC[NH2+]Cc1c([O-])ccc2ccccc21	ZINC000037751486	523982579	/nfs/dbraw/zinc/98/25/79/523982579.db2.gz	WCCBEFBOQSKLEM-UHFFFAOYSA-N	0	1	272.348	2.113	10	10		CECEMN
COCc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000004098685	560196052	/nfs/dbraw/zinc/19/60/52/560196052.db2.gz	OBAYLECORSQIQW-UHFFFAOYSA-N	0	1	284.267	2.020	10	10	biogenic,in-vitro	CECEMN
CCOCC[N@H+]1CCN(Cc2cc(F)ccc2O)C[C@@H]1C	ZINC000180100309	628072402	/nfs/dbraw/zinc/07/24/02/628072402.db2.gz	WZWBAWDPNZPOBP-ZDUSSCGKSA-N	0	1	296.386	2.074	10	10		CECEMN
Cn1cc(C=C2C(=O)NC(=O)N(C)C2=O)c2ccccc21	ZINC000001306696	282616122	/nfs/dbraw/zinc/61/61/22/282616122.db2.gz	UUXISRURQPRBDN-YRNVUSSQSA-N	0	1	283.287	2.110	10	10		CECEMN
CS(=O)(=O)CCC[NH2+]Cc1c([O-])ccc2ccccc21	ZINC000038047216	174056752	/nfs/dbraw/zinc/05/67/52/174056752.db2.gz	NKMSYPUPKMTUAK-UHFFFAOYSA-N	0	1	293.388	2.070	10	10		CECEMN
CC(C)CN1CCO[C@@H](COc2ccc(N)cc2)C1	ZINC000038055479	174067050	/nfs/dbraw/zinc/06/70/50/174067050.db2.gz	IGOGDQAAOLLGBB-OAHLLOKOSA-N	0	1	264.369	2.004	10	10		CECEMN
CO[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]3C[N@H+]2Cc1cccc(F)c1[O-]	ZINC000289873375	524023445	/nfs/dbraw/zinc/02/34/45/524023445.db2.gz	VVYZMMNSICNPTK-PFSWANKYSA-N	0	1	277.339	2.387	10	10		CECEMN
[O-]c1cccc(Cl)c1C[NH2+][C@H]1CCC[C@H](O)C1	ZINC000083552148	623861853	/nfs/dbraw/zinc/86/18/53/623861853.db2.gz	SKRPGSYXPUXFHO-UWVGGRQHSA-N	0	1	255.745	2.439	10	10		CECEMN
CCOC[C@@H]1CC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000272458745	373494244	/nfs/dbraw/zinc/49/42/44/373494244.db2.gz	QMJCQTLMPDSJIN-LLVKDONJSA-N	0	1	253.317	2.390	10	10		CECEMN
COC(=O)[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2[O-])C1	ZINC000123220076	648849679	/nfs/dbraw/zinc/84/96/79/648849679.db2.gz	ZPBFUKOEFKZKQD-SNVBAGLBSA-N	0	1	283.755	2.431	10	10		CECEMN
COC(=O)[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2[O-])C1	ZINC000123220076	648849684	/nfs/dbraw/zinc/84/96/84/648849684.db2.gz	ZPBFUKOEFKZKQD-SNVBAGLBSA-N	0	1	283.755	2.431	10	10		CECEMN
[O-]c1ccc(Cl)c(F)c1CN1CC[N@H+]2CCC[C@H]2C1	ZINC000248894655	371265335	/nfs/dbraw/zinc/26/53/35/371265335.db2.gz	SZEJXAKFHJJAJH-JTQLQIEISA-N	0	1	284.762	2.465	10	10		CECEMN
Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccccc1O	ZINC000183615621	395260708	/nfs/dbraw/zinc/26/07/08/395260708.db2.gz	NZOFSCPGLUXIIV-GXFFZTMASA-N	0	1	272.352	2.478	10	10		CECEMN
C[C@H](C(=O)Nc1ccc(N)cc1)N(C)[C@@H]1CCSC1	ZINC000037174227	173008318	/nfs/dbraw/zinc/00/83/18/173008318.db2.gz	BSFJPJPNANYMKB-ZWNOBZJWSA-N	0	1	279.409	2.033	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@H+]2C[C@@H](C)OC[C@H]2C)c1	ZINC000037312836	173114736	/nfs/dbraw/zinc/11/47/36/173114736.db2.gz	OJJKVDSDEZDKHQ-GHMZBOCLSA-N	0	1	263.337	2.204	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@@H+]2C[C@@H](C)OC[C@H]2C)c1	ZINC000037312836	173114739	/nfs/dbraw/zinc/11/47/39/173114739.db2.gz	OJJKVDSDEZDKHQ-GHMZBOCLSA-N	0	1	263.337	2.204	10	10		CECEMN
CC(=O)c1ccc(O)c(CN2C[C@@H](C)OC[C@H]2C)c1	ZINC000037312836	173114741	/nfs/dbraw/zinc/11/47/41/173114741.db2.gz	OJJKVDSDEZDKHQ-GHMZBOCLSA-N	0	1	263.337	2.204	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@H+]2C[C@H](C)OC[C@H]2C)c1	ZINC000037312837	173115013	/nfs/dbraw/zinc/11/50/13/173115013.db2.gz	OJJKVDSDEZDKHQ-MNOVXSKESA-N	0	1	263.337	2.204	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@@H+]2C[C@H](C)OC[C@H]2C)c1	ZINC000037312837	173115015	/nfs/dbraw/zinc/11/50/15/173115015.db2.gz	OJJKVDSDEZDKHQ-MNOVXSKESA-N	0	1	263.337	2.204	10	10		CECEMN
CC(=O)c1ccc(O)c(CN2C[C@H](C)OC[C@H]2C)c1	ZINC000037312837	173115018	/nfs/dbraw/zinc/11/50/18/173115018.db2.gz	OJJKVDSDEZDKHQ-MNOVXSKESA-N	0	1	263.337	2.204	10	10		CECEMN
COc1cccc(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)c1O	ZINC000128489989	365791423	/nfs/dbraw/zinc/79/14/23/365791423.db2.gz	ODTUHQRILVQBRG-LBPRGKRZSA-N	0	1	287.363	2.124	10	10		CECEMN
C[C@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@@H]1N(C)C	ZINC000160191309	395059973	/nfs/dbraw/zinc/05/99/73/395059973.db2.gz	UMDTUXBEHIIFAE-GWCFXTLKSA-N	0	1	268.788	2.428	10	10		CECEMN
C[C@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@@H]1N(C)C	ZINC000160191309	395059977	/nfs/dbraw/zinc/05/99/77/395059977.db2.gz	UMDTUXBEHIIFAE-GWCFXTLKSA-N	0	1	268.788	2.428	10	10		CECEMN
Cc1ccc(O)c2c1[C@H](C)C[C@H]2NCc1nncn1C	ZINC000038007587	280920842	/nfs/dbraw/zinc/92/08/42/280920842.db2.gz	DNHNQDOVQBAUDG-GHMZBOCLSA-N	0	1	272.352	2.167	10	10		CECEMN
C[C@@H]([NH2+][C@@H]1CCCNC1=O)c1ccc2ccccc2c1[O-]	ZINC000050394344	623406665	/nfs/dbraw/zinc/40/66/65/623406665.db2.gz	DADBNXMWLUKFCY-IAQYHMDHSA-N	0	1	284.359	2.475	10	10		CECEMN
COc1ccc(O)c(CN2C[C@H](C)O[C@@H](C)C2)c1	ZINC000131912509	652480536	/nfs/dbraw/zinc/48/05/36/652480536.db2.gz	JGUFZJYISLBBAB-QWRGUYRKSA-N	0	1	251.326	2.010	10	10		CECEMN
CC[C@@H](C)[NH+]1CCN(Cc2cccc(F)c2[O-])CC1	ZINC000160229004	366983674	/nfs/dbraw/zinc/98/36/74/366983674.db2.gz	RQZMBDXFAIWOFC-GFCCVEGCSA-N	0	1	266.360	2.447	10	10		CECEMN
C[N@H+](Cc1cccc(F)c1[O-])C[C@@H]1CCC[NH+](C)C1	ZINC000272241935	373379826	/nfs/dbraw/zinc/37/98/26/373379826.db2.gz	GSWZLIYPHCCNSJ-GFCCVEGCSA-N	0	1	266.360	2.305	10	10		CECEMN
CO[C@@H]1C[N@@H+](Cc2cccc(F)c2[O-])CC[C@H]1C	ZINC000275924648	374219743	/nfs/dbraw/zinc/21/97/43/374219743.db2.gz	GTKRUNZLMBSXAH-ZWNOBZJWSA-N	0	1	253.317	2.388	10	10		CECEMN
Cc1cccc(C[N@H+]2CCC[C@H](Cn3cncn3)C2)c1O	ZINC000183405470	395256468	/nfs/dbraw/zinc/25/64/68/395256468.db2.gz	SEBIRLDNXJROQJ-AWEZNQCLSA-N	0	1	286.379	2.204	10	10		CECEMN
Cc1ccc([C@@H](C)N[C@@H]2CCCn3ncnc32)c(O)c1	ZINC000185663082	262064996	/nfs/dbraw/zinc/06/49/96/262064996.db2.gz	OUQBVLCMUJVEIL-DGCLKSJQSA-N	0	1	272.352	2.478	10	10		CECEMN
COc1cc(Cl)cc(C[N@H+]2CCCC[C@@H]2C(=O)[O-])c1O	ZINC000229118094	639677435	/nfs/dbraw/zinc/67/74/35/639677435.db2.gz	JUOJMEACYUMHIL-LLVKDONJSA-N	0	1	299.754	2.493	10	10		CECEMN
CCCC(=O)N[C@@H]1CCCN(Cc2cc(F)ccc2O)C1	ZINC000180017577	368363149	/nfs/dbraw/zinc/36/31/49/368363149.db2.gz	JVDDQRULUVTQLB-CQSZACIVSA-N	0	1	294.370	2.412	10	10		CECEMN
C[C@@H]1COC[C@H](C)N1Cc1ccc(N2CCOCC2)cc1	ZINC000093606973	629226194	/nfs/dbraw/zinc/22/61/94/629226194.db2.gz	YMRVBUZUNZWVBV-GASCZTMLSA-N	0	1	290.407	2.132	10	10		CECEMN
CC(C)CN(c1ccc2c(c1)NC(=O)[C@H]2N)C1CC1	ZINC000103424526	185839347	/nfs/dbraw/zinc/83/93/47/185839347.db2.gz	GWTPMGIUJAKDCU-AWEZNQCLSA-N	0	1	259.353	2.263	10	10		CECEMN
Cc1ccc2c(c1O)C(=O)c1ccc(O)cc1C2=O	ZINC000006071442	290847185	/nfs/dbraw/zinc/84/71/85/290847185.db2.gz	BSKQISPKMLYNTK-UHFFFAOYSA-N	0	1	254.241	2.182	10	10	biogenic,in-vitro	CECEMN
[O-]c1cccc(Cl)c1C[NH2+]C[C@H]1CCC[C@H]1O	ZINC000090738779	327181212	/nfs/dbraw/zinc/18/12/12/327181212.db2.gz	DWSZPYLZQHMDEK-BXKDBHETSA-N	0	1	255.745	2.296	10	10		CECEMN
[O-]c1cccc(Cl)c1CN1CC[N@@H+]2CCC[C@@H]2C1	ZINC000211685427	526363691	/nfs/dbraw/zinc/36/36/91/526363691.db2.gz	BGOGTMRPLKOVLS-LLVKDONJSA-N	0	1	266.772	2.326	10	10		CECEMN
[O-]c1cccc(Cl)c1CN1CC[N@H+]2CCC[C@@H]2C1	ZINC000211685427	526363696	/nfs/dbraw/zinc/36/36/96/526363696.db2.gz	BGOGTMRPLKOVLS-LLVKDONJSA-N	0	1	266.772	2.326	10	10		CECEMN
[O-]c1ccc(Cl)cc1C[NH2+]CCc1c[nH]cn1	ZINC000083390817	178395902	/nfs/dbraw/zinc/39/59/02/178395902.db2.gz	NSOAFPPYMRSDEU-UHFFFAOYSA-N	0	1	251.717	2.101	10	10		CECEMN
O=C1c2ccccc2C(=O)c2c(=O)c3c[nH]ccc-3c(O)c21	ZINC000584642403	400613205	/nfs/dbraw/zinc/61/32/05/400613205.db2.gz	OONJVOSJPXONSN-UHFFFAOYSA-N	0	1	291.262	2.421	10	10		CECEMN
COc1ccc(O)c(CN2C[C@@H](C)O[C@H](C)C2)c1	ZINC000131912729	652480141	/nfs/dbraw/zinc/48/01/41/652480141.db2.gz	JGUFZJYISLBBAB-GHMZBOCLSA-N	0	1	251.326	2.010	10	10		CECEMN
CO[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@@H]3C[N@H+]2Cc1cccc(F)c1[O-]	ZINC000289873380	524023861	/nfs/dbraw/zinc/02/38/61/524023861.db2.gz	VVYZMMNSICNPTK-UQJZFXKTSA-N	0	1	277.339	2.387	10	10		CECEMN
COc1cccc(C[N@H+]2CC[C@@H](c3cnn(C)c3)C2)c1O	ZINC000128489764	365792063	/nfs/dbraw/zinc/79/20/63/365792063.db2.gz	ODTUHQRILVQBRG-GFCCVEGCSA-N	0	1	287.363	2.124	10	10		CECEMN
COc1ccc(C2(C([O-])=C[N+]#N)CCCC2)cc1OC	ZINC000005918265	538770022	/nfs/dbraw/zinc/77/00/22/538770022.db2.gz	MLBSSBMIOILHJH-UHFFFAOYSA-N	0	1	274.320	2.385	10	10		CECEMN
CN(C)c1ccc(C[N@@H+](CC(=O)[O-])C(C)(C)C)cc1	ZINC000076680149	177057897	/nfs/dbraw/zinc/05/78/97/177057897.db2.gz	YRDVOSWWVLVUPK-UHFFFAOYSA-N	0	1	264.369	2.438	10	10		CECEMN
CCOc1cccc(C[N@@H+](CC)CCC(=O)[O-])c1O	ZINC000077253450	177241451	/nfs/dbraw/zinc/24/14/51/177241451.db2.gz	ZSOJBKKMLAJYKW-UHFFFAOYSA-N	0	1	267.325	2.088	10	10		CECEMN
CC(C)(C)OC(=O)NC[C@H]([NH3+])c1ccc2[nH]ccc2c1[O-]	ZINC000089204329	363948861	/nfs/dbraw/zinc/94/88/61/363948861.db2.gz	MJLVYSAKLJAXHL-NSHDSACASA-N	0	1	291.351	2.398	10	10		CECEMN
CCN1CCC[C@@H]1C[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000160249404	366988062	/nfs/dbraw/zinc/98/80/62/366988062.db2.gz	IFCDDFRNJRBGTG-CYBMUJFWSA-N	0	1	266.360	2.447	10	10		CECEMN
Oc1ccc(CNCc2ccc3c(c2)OCO3)cc1O	ZINC000020124344	171006499	/nfs/dbraw/zinc/00/64/99/171006499.db2.gz	QKVYICSVLUGAJE-UHFFFAOYSA-N	0	1	273.288	2.116	10	10		CECEMN
COc1cc(Cl)cc(CN2CC[N@H+]3CCC[C@@H]3C2)c1O	ZINC000184691097	262292052	/nfs/dbraw/zinc/29/20/52/262292052.db2.gz	SWOLUVWQJLFFML-CYBMUJFWSA-N	0	1	296.798	2.334	10	10		CECEMN
Oc1ccc(Cl)c(F)c1CN[C@H]1CCCn2ncnc21	ZINC000191298717	329412003	/nfs/dbraw/zinc/41/20/03/329412003.db2.gz	MYPSVYKTTXIKMI-JTQLQIEISA-N	0	1	296.733	2.401	10	10		CECEMN
C[C@@H](N[C@@H]1CCCn2ncnc21)c1ccccc1O	ZINC000183547398	395259762	/nfs/dbraw/zinc/25/97/62/395259762.db2.gz	UBWJFCORVGWLIG-ZYHUDNBSSA-N	0	1	258.325	2.169	10	10		CECEMN
CCN1CCC[C@H]1C[N@@H+](C)Cc1cccc(F)c1[O-]	ZINC000160249544	366987700	/nfs/dbraw/zinc/98/77/00/366987700.db2.gz	IFCDDFRNJRBGTG-ZDUSSCGKSA-N	0	1	266.360	2.447	10	10		CECEMN
C[C@H]1C[N@H+]2CCC[C@@H]2CN1Cc1cc(F)ccc1O	ZINC000180160352	368370448	/nfs/dbraw/zinc/37/04/48/368370448.db2.gz	VSHLZTVFUMXMFV-SMDDNHRTSA-N	0	1	264.344	2.200	10	10		CECEMN
CO[C@H]1C[N@@H+](Cc2cccc(F)c2[O-])CC[C@@H]1C	ZINC000221277499	370239554	/nfs/dbraw/zinc/23/95/54/370239554.db2.gz	GTKRUNZLMBSXAH-GWCFXTLKSA-N	0	1	253.317	2.388	10	10		CECEMN
C[C@H]1CN(CCCC(=O)Nc2ccc(N)cc2)C[C@H](C)O1	ZINC000022153023	171360116	/nfs/dbraw/zinc/36/01/16/171360116.db2.gz	HUUPOEPUOLCQJV-STQMWFEESA-N	0	1	291.395	2.097	10	10		CECEMN
Cc1nccc(C[NH2+]Cc2cc(Cl)ccc2[O-])n1	ZINC000038037439	174037339	/nfs/dbraw/zinc/03/73/39/174037339.db2.gz	YADLMDFDLMDOEO-UHFFFAOYSA-N	0	1	263.728	2.434	10	10		CECEMN
Cc1nccc(CNCc2cc(Cl)ccc2O)n1	ZINC000038037439	174037341	/nfs/dbraw/zinc/03/73/41/174037341.db2.gz	YADLMDFDLMDOEO-UHFFFAOYSA-N	0	1	263.728	2.434	10	10		CECEMN
COC[C@]1(C)CC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000294119320	377911509	/nfs/dbraw/zinc/91/15/09/377911509.db2.gz	DNJDSONDVFTSHO-CQSZACIVSA-N	0	1	253.317	2.390	10	10		CECEMN
CCOCc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O	ZINC000005650760	170123953	/nfs/dbraw/zinc/12/39/53/170123953.db2.gz	VRARPPQMEQUQET-UHFFFAOYSA-N	0	1	298.294	2.410	10	10		CECEMN
Nc1cccc(Cl)c1N[C@@H]1CN2CCC1CC2	ZINC000020383778	171173971	/nfs/dbraw/zinc/17/39/71/171173971.db2.gz	OPEBRVNGWVXUFU-GFCCVEGCSA-N	0	1	251.761	2.428	10	10		CECEMN
CCOc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1	ZINC000010121522	170398048	/nfs/dbraw/zinc/39/80/48/170398048.db2.gz	WXIMNPVXGUDZTR-UHFFFAOYSA-N	0	1	291.303	2.217	10	10		CECEMN
C[C@@H]1CN(CCCC(=O)Nc2ccc(N)cc2)C[C@H](C)O1	ZINC000022153016	171360202	/nfs/dbraw/zinc/36/02/02/171360202.db2.gz	HUUPOEPUOLCQJV-BETUJISGSA-N	0	1	291.395	2.097	10	10		CECEMN
CCOc1cccc(CNCc2ccnc(C)n2)c1O	ZINC000038037389	174037512	/nfs/dbraw/zinc/03/75/12/174037512.db2.gz	ANSCNSNCRQRCRO-UHFFFAOYSA-N	0	1	273.336	2.179	10	10		CECEMN
CC(C)N(Cc1ccc(N)cc1)C(=O)c1ccn[nH]1	ZINC000062775258	519655189	/nfs/dbraw/zinc/65/51/89/519655189.db2.gz	VKSNJTYYGXKEAS-UHFFFAOYSA-N	0	1	258.325	2.043	10	10		CECEMN
CO[C@@H]1[C@H]2C[C@H]3C[N@@H+](Cc4cccc(F)c4[O-])[C@H]1[C@H]3C2	ZINC000289873384	523789866	/nfs/dbraw/zinc/78/98/66/523789866.db2.gz	VVYZMMNSICNPTK-USVVHCSSSA-N	0	1	277.339	2.387	10	10		CECEMN
CC(C)(C)OC(=O)NC[C@@H]([NH3+])c1ccc2[nH]ccc2c1[O-]	ZINC000089204333	363948927	/nfs/dbraw/zinc/94/89/27/363948927.db2.gz	MJLVYSAKLJAXHL-LLVKDONJSA-N	0	1	291.351	2.398	10	10		CECEMN
CC[C@H]1CN(Cc2cc(C(C)=O)ccc2O)CCO1	ZINC000037312840	173114956	/nfs/dbraw/zinc/11/49/56/173114956.db2.gz	WAJVCSRIVBQTBZ-AWEZNQCLSA-N	0	1	263.337	2.206	10	10		CECEMN
CC[C@H]1C[N@H+](Cc2cc(C(C)=O)ccc2[O-])CCO1	ZINC000037312840	173114960	/nfs/dbraw/zinc/11/49/60/173114960.db2.gz	WAJVCSRIVBQTBZ-AWEZNQCLSA-N	0	1	263.337	2.206	10	10		CECEMN
CC[C@H]1C[N@@H+](Cc2cc(C(C)=O)ccc2[O-])CCO1	ZINC000037312840	173114962	/nfs/dbraw/zinc/11/49/62/173114962.db2.gz	WAJVCSRIVBQTBZ-AWEZNQCLSA-N	0	1	263.337	2.206	10	10		CECEMN
C[C@H](C[NH2+][C@@H](C)c1cc(Cl)ccc1[O-])N1CCOCC1	ZINC000184934144	262033963	/nfs/dbraw/zinc/03/39/63/262033963.db2.gz	ASKAQGXHCVCXDK-NEPJUHHUSA-N	0	1	298.814	2.417	10	10		CECEMN
CC(=O)c1cc(F)cc(C[NH2+][C@@H](C)[C@H]2CCCO2)c1[O-]	ZINC000183156249	327818202	/nfs/dbraw/zinc/81/82/02/327818202.db2.gz	TVDKZKOANLDHAI-LKFCYVNXSA-N	0	1	281.327	2.391	10	10		CECEMN
CC[C@H](C)[NH+]1CCN(Cc2cccc(F)c2[O-])CC1	ZINC000160229135	366983795	/nfs/dbraw/zinc/98/37/95/366983795.db2.gz	RQZMBDXFAIWOFC-LBPRGKRZSA-N	0	1	266.360	2.447	10	10		CECEMN
C[C@H]1CCC[C@H](C)N1CC(=O)Nc1ccc(N)cc1	ZINC000022210355	171372852	/nfs/dbraw/zinc/37/28/52/171372852.db2.gz	BBMOBDAHEWUPFC-RYUDHWBXSA-N	0	1	261.369	2.470	10	10		CECEMN
C[C@H](NCc1nnc2ccccn21)c1ccccc1O	ZINC000020185429	171049072	/nfs/dbraw/zinc/04/90/72/171049072.db2.gz	FMVZZTQJCZVFCV-NSHDSACASA-N	0	1	268.320	2.286	10	10		CECEMN
COC(=O)CCC[NH2+]Cc1cc(Cl)ccc1[O-]	ZINC000037417028	173194871	/nfs/dbraw/zinc/19/48/71/173194871.db2.gz	UANZKQYXKBBGAZ-UHFFFAOYSA-N	0	1	257.717	2.088	10	10		CECEMN
C[C@H](C[NH2+][C@H](C)c1cc(Cl)ccc1[O-])N1CCOCC1	ZINC000184934209	262033928	/nfs/dbraw/zinc/03/39/28/262033928.db2.gz	ASKAQGXHCVCXDK-VXGBXAGGSA-N	0	1	298.814	2.417	10	10		CECEMN
C[C@H]([NH2+][C@@H]1CCc2ncnn2C1)c1cc(Cl)ccc1[O-]	ZINC000185993495	262075250	/nfs/dbraw/zinc/07/52/50/262075250.db2.gz	ABSROUODSGQIRK-GXSJLCMTSA-N	0	1	292.770	2.303	10	10		CECEMN
Cc1csc(CNCc2ccc(O)cc2O)n1	ZINC000038090722	174103726	/nfs/dbraw/zinc/10/37/26/174103726.db2.gz	SKCBNPSMDCYZBN-UHFFFAOYSA-N	0	1	250.323	2.153	10	10		CECEMN
COc1cc2c(c(OC)c1O)C(=O)c1ccccc1C2=O	ZINC000014775071	277843727	/nfs/dbraw/zinc/84/37/27/277843727.db2.gz	VVVZBZBYGDTROV-UHFFFAOYSA-N	0	1	284.267	2.185	10	10	biogenic,in-vitro	CECEMN
COC[C@@H]1CCC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000226565010	329261357	/nfs/dbraw/zinc/26/13/57/329261357.db2.gz	BPLOKHVTWZNKSQ-LLVKDONJSA-N	0	1	253.317	2.390	10	10		CECEMN
C[C@H]1CN(Cc2cc3c(cc2O)CCC3)C[C@H](C)O1	ZINC000193205825	640467598	/nfs/dbraw/zinc/46/75/98/640467598.db2.gz	WJWHFWPLEIMFJK-RYUDHWBXSA-N	0	1	261.365	2.490	10	10		CECEMN
CC[C@@H]1CN(Cc2cc(C(C)=O)ccc2O)CCO1	ZINC000037312839	173115228	/nfs/dbraw/zinc/11/52/28/173115228.db2.gz	WAJVCSRIVBQTBZ-CQSZACIVSA-N	0	1	263.337	2.206	10	10		CECEMN
CC[C@@H]1C[N@H+](Cc2cc(C(C)=O)ccc2[O-])CCO1	ZINC000037312839	173115231	/nfs/dbraw/zinc/11/52/31/173115231.db2.gz	WAJVCSRIVBQTBZ-CQSZACIVSA-N	0	1	263.337	2.206	10	10		CECEMN
CC[C@@H]1C[N@@H+](Cc2cc(C(C)=O)ccc2[O-])CCO1	ZINC000037312839	173115234	/nfs/dbraw/zinc/11/52/34/173115234.db2.gz	WAJVCSRIVBQTBZ-CQSZACIVSA-N	0	1	263.337	2.206	10	10		CECEMN
C[C@@H](C[NH2+][C@@H](C)c1cc(Cl)ccc1[O-])N1CCOCC1	ZINC000184934116	262033913	/nfs/dbraw/zinc/03/39/13/262033913.db2.gz	ASKAQGXHCVCXDK-RYUDHWBXSA-N	0	1	298.814	2.417	10	10		CECEMN
O=C(C[NH2+]CCc1ccccc1)c1ccc([O-])c(O)c1	ZINC000080310255	363657084	/nfs/dbraw/zinc/65/70/84/363657084.db2.gz	QASFXHGAGRXGIY-UHFFFAOYSA-N	0	1	271.316	2.113	10	10		CECEMN
O=[N+]([O-])c1cc(-c2cnc3ccccn23)cc(O)c1O	ZINC000089201013	363949176	/nfs/dbraw/zinc/94/91/76/363949176.db2.gz	NPEMVHXILGPCKS-UHFFFAOYSA-N	0	1	271.232	2.321	10	10		CECEMN
Nc1cccc2c1CCN(Cc1ccc(O)c(O)c1)C2	ZINC000038032626	174028742	/nfs/dbraw/zinc/02/87/42/174028742.db2.gz	IBSRNHDKDBZFNT-UHFFFAOYSA-N	0	1	270.332	2.238	10	10		CECEMN
CN1CC[C@@H](C[N@@H+](C)Cc2cccc(Cl)c2[O-])C1	ZINC000154657859	261093764	/nfs/dbraw/zinc/09/37/64/261093764.db2.gz	ZEABLPGWKPTRPC-LLVKDONJSA-N	0	1	268.788	2.429	10	10		CECEMN
CN1CC[C@@H](C[N@H+](C)Cc2cccc(Cl)c2[O-])C1	ZINC000154657859	261093762	/nfs/dbraw/zinc/09/37/62/261093762.db2.gz	ZEABLPGWKPTRPC-LLVKDONJSA-N	0	1	268.788	2.429	10	10		CECEMN
CN1CC[C@H](C[N@H+](C)Cc2cccc(Cl)c2[O-])C1	ZINC000154657758	261093981	/nfs/dbraw/zinc/09/39/81/261093981.db2.gz	ZEABLPGWKPTRPC-NSHDSACASA-N	0	1	268.788	2.429	10	10		CECEMN
CN1CC[C@H](C[N@@H+](C)Cc2cccc(Cl)c2[O-])C1	ZINC000154657758	261093982	/nfs/dbraw/zinc/09/39/82/261093982.db2.gz	ZEABLPGWKPTRPC-NSHDSACASA-N	0	1	268.788	2.429	10	10		CECEMN
[O-]c1cccc(Cl)c1C[NH2+]C[C@@H]1CCC[C@@H]1O	ZINC000090738776	327181088	/nfs/dbraw/zinc/18/10/88/327181088.db2.gz	DWSZPYLZQHMDEK-CABZTGNLSA-N	0	1	255.745	2.296	10	10		CECEMN
[N-]=[N+]=NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc21	ZINC000584652869	344973549	/nfs/dbraw/zinc/97/35/49/344973549.db2.gz	FMVKTTLEYWLPAU-LURJTMIESA-N	0	1	252.255	2.051	10	10		CECEMN
COC(=O)[C@]1(C)CCCN1Cc1cccc(C)c1O	ZINC000189985248	369585036	/nfs/dbraw/zinc/58/50/36/369585036.db2.gz	MYSLSIOSTRRLSI-HNNXBMFYSA-N	0	1	263.337	2.228	10	10		CECEMN
CO[C@H]1C[N@@H+](Cc2cccc(F)c2[O-])CC[C@H]1C	ZINC000275924646	374220437	/nfs/dbraw/zinc/22/04/37/374220437.db2.gz	GTKRUNZLMBSXAH-MFKMUULPSA-N	0	1	253.317	2.388	10	10		CECEMN
C[C@H](C(=O)Nc1ccc(N)cc1)N1CCC(C)CC1	ZINC000022155485	171362121	/nfs/dbraw/zinc/36/21/21/171362121.db2.gz	LHBRXIUSJZVDAV-GFCCVEGCSA-N	0	1	261.369	2.328	10	10		CECEMN
[O-]c1ccc(Cl)cc1C[NH2+]C[C@H]1CCC[C@H]1O	ZINC000089151220	640108302	/nfs/dbraw/zinc/10/83/02/640108302.db2.gz	WFOCHFXQIDJKAJ-BXKDBHETSA-N	0	1	255.745	2.296	10	10		CECEMN
Cc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccccc1O	ZINC000183615641	395260584	/nfs/dbraw/zinc/26/05/84/395260584.db2.gz	NZOFSCPGLUXIIV-MFKMUULPSA-N	0	1	272.352	2.478	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@H+](C)C2CCOCC2)c1	ZINC000037312780	173114527	/nfs/dbraw/zinc/11/45/27/173114527.db2.gz	LELUGNZRADOZLS-UHFFFAOYSA-N	0	1	263.337	2.206	10	10		CECEMN
Nc1ccc(Cc2nnc(-c3cccc(O)c3)[nH]2)cc1	ZINC000072236626	176345876	/nfs/dbraw/zinc/34/58/76/176345876.db2.gz	IEZOVISKCKYOGZ-UHFFFAOYSA-N	0	1	266.304	2.350	10	10		CECEMN
Cc1ccc([C@@H](C)N[C@H]2CCCn3ncnc32)c(O)c1	ZINC000185663119	262065218	/nfs/dbraw/zinc/06/52/18/262065218.db2.gz	OUQBVLCMUJVEIL-YPMHNXCESA-N	0	1	272.352	2.478	10	10		CECEMN
Cc1ccc(O)c([C@H](C)N[C@@H]2CCCn3ncnc32)c1	ZINC000185662589	262065350	/nfs/dbraw/zinc/06/53/50/262065350.db2.gz	IDCNRZUZCAEEKG-WCQYABFASA-N	0	1	272.352	2.478	10	10		CECEMN
COc1ccc(O)c([C@@H](C)N[C@H]2CCCn3ncnc32)c1	ZINC000185662798	262065204	/nfs/dbraw/zinc/06/52/04/262065204.db2.gz	FGQJGLCICCGEEY-MFKMUULPSA-N	0	1	288.351	2.178	10	10		CECEMN
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1Cc1cc(F)ccc1O	ZINC000180160334	368369659	/nfs/dbraw/zinc/36/96/59/368369659.db2.gz	VSHLZTVFUMXMFV-BXUZGUMPSA-N	0	1	264.344	2.200	10	10		CECEMN
COC(=O)[C@@]1(C)CCCN1Cc1cccc(C)c1O	ZINC000189985272	369585231	/nfs/dbraw/zinc/58/52/31/369585231.db2.gz	MYSLSIOSTRRLSI-OAHLLOKOSA-N	0	1	263.337	2.228	10	10		CECEMN
Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(C)c1	ZINC000010121467	170398266	/nfs/dbraw/zinc/39/82/66/170398266.db2.gz	ZFJFOQJXQLWABM-UHFFFAOYSA-N	0	1	275.304	2.435	10	10		CECEMN
COc1ccc(O)c([C@H](C)N[C@@H]2CCCn3ncnc32)c1	ZINC000185662739	262064627	/nfs/dbraw/zinc/06/46/27/262064627.db2.gz	FGQJGLCICCGEEY-GXFFZTMASA-N	0	1	288.351	2.178	10	10		CECEMN
Cc1ccc([C@H](C)N[C@H]2CCCn3ncnc32)c(O)c1	ZINC000185663140	262065058	/nfs/dbraw/zinc/06/50/58/262065058.db2.gz	OUQBVLCMUJVEIL-AAEUAGOBSA-N	0	1	272.352	2.478	10	10		CECEMN
CCCC(=O)N[C@H]1CCCN(Cc2cc(F)ccc2O)C1	ZINC000180017589	368362964	/nfs/dbraw/zinc/36/29/64/368362964.db2.gz	JVDDQRULUVTQLB-AWEZNQCLSA-N	0	1	294.370	2.412	10	10		CECEMN
C[C@H](N[C@@H]1CCCn2ncnc21)c1ccccc1O	ZINC000183547383	395258989	/nfs/dbraw/zinc/25/89/89/395258989.db2.gz	UBWJFCORVGWLIG-CMPLNLGQSA-N	0	1	258.325	2.169	10	10		CECEMN
Nc1ccc(NS(=O)(=O)c2ccccc2F)cc1	ZINC000022141087	171355180	/nfs/dbraw/zinc/35/51/80/171355180.db2.gz	ZIHUJIITHIRZIX-UHFFFAOYSA-N	0	1	266.297	2.209	10	10		CECEMN
C[C@H]([NH2+][C@H]1CCc2ncnn2C1)c1cc(Cl)ccc1[O-]	ZINC000185993535	262074945	/nfs/dbraw/zinc/07/49/45/262074945.db2.gz	ABSROUODSGQIRK-ONGXEEELSA-N	0	1	292.770	2.303	10	10		CECEMN
C[C@@H](N[C@H]1CCCn2ncnc21)c1ccccc1O	ZINC000183547432	261979921	/nfs/dbraw/zinc/97/99/21/261979921.db2.gz	UBWJFCORVGWLIG-PWSUYJOCSA-N	0	1	258.325	2.169	10	10		CECEMN
COCc1c(O)cc2c(c1OC)C(=O)c1ccccc1C2=O	ZINC000013327789	560214399	/nfs/dbraw/zinc/21/43/99/560214399.db2.gz	NVVVVKLKMLQLMW-UHFFFAOYSA-N	0	1	298.294	2.323	10	10	biogenic,in-vitro	CECEMN
Cc1cnn(CC[NH2+]Cc2c([O-])cccc2Cl)c1	ZINC000113338690	364889102	/nfs/dbraw/zinc/88/91/02/364889102.db2.gz	MGBGMJVMAAGCIF-UHFFFAOYSA-N	0	1	265.744	2.340	10	10		CECEMN
C[C@@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@H]1N(C)C	ZINC000252781414	371478465	/nfs/dbraw/zinc/47/84/65/371478465.db2.gz	UMDTUXBEHIIFAE-ZWNOBZJWSA-N	0	1	268.788	2.428	10	10		CECEMN
C[C@@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@H]1N(C)C	ZINC000252781414	371478468	/nfs/dbraw/zinc/47/84/68/371478468.db2.gz	UMDTUXBEHIIFAE-ZWNOBZJWSA-N	0	1	268.788	2.428	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[NH+]2C[C@@H](C)O[C@H](C)C2)c1	ZINC000021953226	171340623	/nfs/dbraw/zinc/34/06/23/171340623.db2.gz	VLQWUKLMIXPSJV-GHMZBOCLSA-N	0	1	263.337	2.204	10	10		CECEMN
C[C@@H]1CCC[C@H](C)N1CC(=O)Nc1ccc(N)cc1	ZINC000022210350	171372924	/nfs/dbraw/zinc/37/29/24/171372924.db2.gz	BBMOBDAHEWUPFC-TXEJJXNPSA-N	0	1	261.369	2.470	10	10		CECEMN
CC(=O)c1cc(Cl)cc(CN2CC[C@H]([NH+](C)C)C2)c1[O-]	ZINC000062966534	639801038	/nfs/dbraw/zinc/80/10/38/639801038.db2.gz	LWKRNFZKICLHKV-ZDUSSCGKSA-N	0	1	296.798	2.384	10	10		CECEMN
CCN(Cc1ccc(N)cc1)[C@@H](C)C(=O)NC(C)C	ZINC000035364042	172153349	/nfs/dbraw/zinc/15/33/49/172153349.db2.gz	NXJUMLRYLDJOTH-LBPRGKRZSA-N	0	1	263.385	2.004	10	10		CECEMN
CC(C)CN1CCO[C@H](COc2ccc(N)cc2)C1	ZINC000038055478	174066961	/nfs/dbraw/zinc/06/69/61/174066961.db2.gz	IGOGDQAAOLLGBB-HNNXBMFYSA-N	0	1	264.369	2.004	10	10		CECEMN
CC(=O)c1cc(F)cc(CN2CCC[C@H](O)[C@H]2C)c1O	ZINC000296260173	327093645	/nfs/dbraw/zinc/09/36/45/327093645.db2.gz	OBMZPLKYTFYXFN-OTYXRUKQSA-N	0	1	281.327	2.079	10	10		CECEMN
COc1cccc(CN2C[C@@H](C)O[C@H](C)C2)c1O	ZINC000126892554	525955865	/nfs/dbraw/zinc/95/58/65/525955865.db2.gz	ZXBGKVPFWXJSAK-GHMZBOCLSA-N	0	1	251.326	2.010	10	10		CECEMN
[O-]c1ccc(Cl)cc1C[NH2+]C[C@@H]1CCC[C@@H]1O	ZINC000089151217	640108208	/nfs/dbraw/zinc/10/82/08/640108208.db2.gz	WFOCHFXQIDJKAJ-CABZTGNLSA-N	0	1	255.745	2.296	10	10		CECEMN
C[NH+](C)Cc1cc(I)ccc1[O-]	ZINC000584621748	344966902	/nfs/dbraw/zinc/96/69/02/344966902.db2.gz	OCMQKTZPSINFME-UHFFFAOYSA-N	0	1	277.105	2.058	10	10		CECEMN
COC(=O)[C@]1(C)CCCN1Cc1cc(C)ccc1O	ZINC000189994702	369586549	/nfs/dbraw/zinc/58/65/49/369586549.db2.gz	MLWBWGYWPJXZJI-HNNXBMFYSA-N	0	1	263.337	2.228	10	10		CECEMN
Cc1ccc(O)c([C@@H](C)N[C@@H]2CCCn3ncnc32)c1	ZINC000185662571	262065114	/nfs/dbraw/zinc/06/51/14/262065114.db2.gz	IDCNRZUZCAEEKG-DGCLKSJQSA-N	0	1	272.352	2.478	10	10		CECEMN
C[C@H]([NH2+]C[C@H]1CN(C)CCO1)c1cc(Cl)ccc1[O-]	ZINC000185973806	262074289	/nfs/dbraw/zinc/07/42/89/262074289.db2.gz	MSVAFNAYQFVHLL-JQWIXIFHSA-N	0	1	284.787	2.027	10	10		CECEMN
COc1ccc(O)c([C@H](C)N[C@H]2CCCn3ncnc32)c1	ZINC000185662781	262064858	/nfs/dbraw/zinc/06/48/58/262064858.db2.gz	FGQJGLCICCGEEY-GWCFXTLKSA-N	0	1	288.351	2.178	10	10		CECEMN
C[C@@H]([NH3+])c1ccc(C(=O)Nc2ccncc2)cc1[O-]	ZINC000039073331	174162604	/nfs/dbraw/zinc/16/26/04/174162604.db2.gz	WPEYXEBZTVBZQI-SECBINFHSA-N	0	1	257.293	2.059	10	10		CECEMN
C[N@H+](Cc1cccc(F)c1[O-])C[C@@H]1CCCOC1	ZINC000160237336	264237095	/nfs/dbraw/zinc/23/70/95/264237095.db2.gz	AUBCQKHYZGKETD-NSHDSACASA-N	0	1	253.317	2.390	10	10		CECEMN
Oc1cc2c(cc1CN[C@H]1COc3ccccc31)OCO2	ZINC000070070146	526337307	/nfs/dbraw/zinc/33/73/07/526337307.db2.gz	FOCCGFHTRACRDW-LBPRGKRZSA-N	0	1	285.299	2.344	10	10		CECEMN
CCOc1ccc(O)c(CN2C[C@@H](C)O[C@H](C)C2)c1	ZINC000127005244	521149417	/nfs/dbraw/zinc/14/94/17/521149417.db2.gz	QHNNDWJSNDYHMZ-VXGBXAGGSA-N	0	1	265.353	2.400	10	10		CECEMN
C[NH2+][C@H]1CCCN([C@@H](C)c2ccc(F)cc2[O-])C1	ZINC000062749310	522497574	/nfs/dbraw/zinc/49/75/74/522497574.db2.gz	OQSQXNZATQJVFQ-JQWIXIFHSA-N	0	1	252.333	2.276	10	10		CECEMN
C[C@H]([NH2+][C@@H]1CCCNC1=O)c1ccc2ccccc2c1[O-]	ZINC000050394343	623406841	/nfs/dbraw/zinc/40/68/41/623406841.db2.gz	DADBNXMWLUKFCY-XHDPSFHLSA-N	0	1	284.359	2.475	10	10		CECEMN
CC(=O)c1cc(F)cc(C[NH2+][C@@H](C)[C@@H]2CCCO2)c1[O-]	ZINC000183156217	368612895	/nfs/dbraw/zinc/61/28/95/368612895.db2.gz	TVDKZKOANLDHAI-XPTSAGLGSA-N	0	1	281.327	2.391	10	10		CECEMN
CC(=O)c1cc(Cl)cc(C[N@@H+]2CC[C@@H](CCO)C2)c1[O-]	ZINC000226811762	639565318	/nfs/dbraw/zinc/56/53/18/639565318.db2.gz	TXAAVYVPZNFCCR-NSHDSACASA-N	0	1	297.782	2.453	10	10		CECEMN
CC(=O)c1cc(Cl)cc(C[N@H+]2CC[C@@H](CCO)C2)c1[O-]	ZINC000226811762	639565321	/nfs/dbraw/zinc/56/53/21/639565321.db2.gz	TXAAVYVPZNFCCR-NSHDSACASA-N	0	1	297.782	2.453	10	10		CECEMN
C[N@@H+](Cc1ccccc1O)[C@@H]1CCCN(c2cccnn2)C1	ZINC000179571370	395197093	/nfs/dbraw/zinc/19/70/93/395197093.db2.gz	HVDIIGPVKQZPHP-OAHLLOKOSA-N	0	1	298.390	2.283	10	10		CECEMN
Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccccc1O	ZINC000183615604	395260881	/nfs/dbraw/zinc/26/08/81/395260881.db2.gz	NZOFSCPGLUXIIV-GWCFXTLKSA-N	0	1	272.352	2.478	10	10		CECEMN
Oc1ccc(Cl)c(F)c1CN[C@@H]1CCCn2ncnc21	ZINC000191298701	329411837	/nfs/dbraw/zinc/41/18/37/329411837.db2.gz	MYPSVYKTTXIKMI-SNVBAGLBSA-N	0	1	296.733	2.401	10	10		CECEMN
COCCC[N@@H+](CCOC)Cc1cccc(F)c1[O-]	ZINC000160215388	366983535	/nfs/dbraw/zinc/98/35/35/366983535.db2.gz	SAVQAMCNAMZLIP-UHFFFAOYSA-N	0	1	271.332	2.016	10	10		CECEMN
O=C(CC[NH2+]Cc1cc(Cl)ccc1[O-])N1CCCC1	ZINC000020127274	171013144	/nfs/dbraw/zinc/01/31/44/171013144.db2.gz	YVCVLPJJDNBUOC-UHFFFAOYSA-N	0	1	282.771	2.148	10	10		CECEMN
C[C@@H](NCc1nnc2ccccn21)c1ccccc1O	ZINC000020185427	171048821	/nfs/dbraw/zinc/04/88/21/171048821.db2.gz	FMVZZTQJCZVFCV-LLVKDONJSA-N	0	1	268.320	2.286	10	10		CECEMN
CC(C)Oc1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-]	ZINC000215977168	419461458	/nfs/dbraw/zinc/46/14/58/419461458.db2.gz	CYCYZIXCLWLDPV-UHFFFAOYSA-N	0	1	279.340	2.134	10	10		CECEMN
[O-]c1cc(Br)ccc1C[NH2+]CC1CC(O)C1	ZINC000529674109	297983106	/nfs/dbraw/zinc/98/31/06/297983106.db2.gz	LFKJKUOOGUIGOJ-UHFFFAOYSA-N	0	1	286.169	2.015	10	10		CECEMN
CO[C@@H]1C[N@@H+](Cc2cccc(F)c2[O-])CC[C@@H]1C	ZINC000221277441	370239358	/nfs/dbraw/zinc/23/93/58/370239358.db2.gz	GTKRUNZLMBSXAH-GXFFZTMASA-N	0	1	253.317	2.388	10	10		CECEMN
CC(=O)c1cc(F)cc(C[NH2+][C@H](C)[C@@H]2CCCO2)c1[O-]	ZINC000183156233	327818032	/nfs/dbraw/zinc/81/80/32/327818032.db2.gz	TVDKZKOANLDHAI-OTYXRUKQSA-N	0	1	281.327	2.391	10	10		CECEMN
[O-]c1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](n2cncn2)C1	ZINC000119504915	365282606	/nfs/dbraw/zinc/28/26/06/365282606.db2.gz	ASTZRKUCLICFON-CYBMUJFWSA-N	0	1	292.770	2.474	10	10		CECEMN
[O-]c1ccc(Cl)cc1C[N@H+]1CCC[C@@H](n2cncn2)C1	ZINC000119504915	365282609	/nfs/dbraw/zinc/28/26/09/365282609.db2.gz	ASTZRKUCLICFON-CYBMUJFWSA-N	0	1	292.770	2.474	10	10		CECEMN
Nc1ccc(Cc2nnc(-c3ccccn3)[nH]2)cc1	ZINC000072236629	394597628	/nfs/dbraw/zinc/59/76/28/394597628.db2.gz	VEIMMROZGOWQRZ-UHFFFAOYSA-N	0	1	251.293	2.040	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[NH+]2C[C@H](C)O[C@@H](C)C2)c1	ZINC000021953231	171340526	/nfs/dbraw/zinc/34/05/26/171340526.db2.gz	VLQWUKLMIXPSJV-QWRGUYRKSA-N	0	1	263.337	2.204	10	10		CECEMN
Nc1ccc(Cc2nnc(-c3ccncc3)[nH]2)cc1	ZINC000072236619	176345530	/nfs/dbraw/zinc/34/55/30/176345530.db2.gz	JEIMIRXJKNNFIA-UHFFFAOYSA-N	0	1	251.293	2.040	10	10		CECEMN
Oc1cc2c(cc1CN[C@@H]1COc3ccccc31)OCO2	ZINC000070070145	526336732	/nfs/dbraw/zinc/33/67/32/526336732.db2.gz	FOCCGFHTRACRDW-GFCCVEGCSA-N	0	1	285.299	2.344	10	10		CECEMN
COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O	ZINC000004095655	560193448	/nfs/dbraw/zinc/19/34/48/560193448.db2.gz	UUNPIWCQMVNINR-UHFFFAOYSA-N	0	1	284.267	2.190	10	10	biogenic,in-vitro	CECEMN
COC(=O)[C@H]1CCCN1Cc1cc(C)c(C)cc1O	ZINC000124769220	365659016	/nfs/dbraw/zinc/65/90/16/365659016.db2.gz	BCKNCIPJPKMOBZ-CYBMUJFWSA-N	0	1	263.337	2.146	10	10		CECEMN
[O-]c1cccc(Cl)c1C[NH2+][C@H]1C[C@H]2CC[C@@H]1O2	ZINC000152850354	366718493	/nfs/dbraw/zinc/71/84/93/366718493.db2.gz	YDTOCJLMXUXRIZ-WLTAIBSBSA-N	0	1	253.729	2.455	10	10		CECEMN
[O-]c1c(Cl)cccc1CN1CC[N@H+]2CCC[C@H]2C1	ZINC000245839651	370879080	/nfs/dbraw/zinc/87/90/80/370879080.db2.gz	JKVFDNGWKRUMJO-LBPRGKRZSA-N	0	1	266.772	2.326	10	10		CECEMN
COC(=O)[C@@H]1CCCCN1Cc1cccc(C)c1O	ZINC000179631499	368344347	/nfs/dbraw/zinc/34/43/47/368344347.db2.gz	BTELBUGPAZDWSO-ZDUSSCGKSA-N	0	1	263.337	2.228	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@@H+]2CCOC(C)(C)C2)c1	ZINC000037312779	173114946	/nfs/dbraw/zinc/11/49/46/173114946.db2.gz	CPXFYDQRFJWPCP-UHFFFAOYSA-N	0	1	263.337	2.206	10	10		CECEMN
CC(=O)c1ccc([O-])c(C[N@H+]2CCOC(C)(C)C2)c1	ZINC000037312779	173114949	/nfs/dbraw/zinc/11/49/49/173114949.db2.gz	CPXFYDQRFJWPCP-UHFFFAOYSA-N	0	1	263.337	2.206	10	10		CECEMN
Cc1ccc(O)c([C@@H](C)N[C@H]2CCCn3ncnc32)c1	ZINC000185662612	262064606	/nfs/dbraw/zinc/06/46/06/262064606.db2.gz	IDCNRZUZCAEEKG-YPMHNXCESA-N	0	1	272.352	2.478	10	10		CECEMN
C[NH2+][C@H]1CCCN([C@H](C)c2ccc(F)cc2[O-])C1	ZINC000062749311	522499287	/nfs/dbraw/zinc/49/92/87/522499287.db2.gz	OQSQXNZATQJVFQ-PWSUYJOCSA-N	0	1	252.333	2.276	10	10		CECEMN
CC(=O)c1cc(Cl)cc(C[N@@H+]2CC[C@H](CCO)C2)c1[O-]	ZINC000226811766	639564967	/nfs/dbraw/zinc/56/49/67/639564967.db2.gz	TXAAVYVPZNFCCR-LLVKDONJSA-N	0	1	297.782	2.453	10	10		CECEMN
CC(=O)c1cc(Cl)cc(C[N@H+]2CC[C@H](CCO)C2)c1[O-]	ZINC000226811766	639564971	/nfs/dbraw/zinc/56/49/71/639564971.db2.gz	TXAAVYVPZNFCCR-LLVKDONJSA-N	0	1	297.782	2.453	10	10		CECEMN
Cn1cc2c3c1cccc3C1=C[C@@H](CO)CN(C)[C@@H]1C2	ZINC000034331303	343419605	/nfs/dbraw/zinc/41/96/05/343419605.db2.gz	QVNZRXQLMGMTJF-BDJLRTHQSA-N	0	1	268.360	2.040	10	10		CECEMN
CC(=O)c1cc(F)cc(C[NH2+][C@H](C)[C@H]2CCCO2)c1[O-]	ZINC000183156269	368612943	/nfs/dbraw/zinc/61/29/43/368612943.db2.gz	TVDKZKOANLDHAI-YMTOWFKASA-N	0	1	281.327	2.391	10	10		CECEMN
C[C@@H]1CN(CCCC(=O)Nc2ccc(N)cc2)C[C@@H](C)O1	ZINC000022153012	171360172	/nfs/dbraw/zinc/36/01/72/171360172.db2.gz	HUUPOEPUOLCQJV-CHWSQXEVSA-N	0	1	291.395	2.097	10	10		CECEMN
C[C@@H]([NH2+]C[C@H](C)N1CCOCC1)c1cc(Cl)ccc1[O-]	ZINC000184934171	262034264	/nfs/dbraw/zinc/03/42/64/262034264.db2.gz	ASKAQGXHCVCXDK-NWDGAFQWSA-N	0	1	298.814	2.417	10	10		CECEMN
Oc1c(Cl)cccc1CN1CCn2ccnc2C1	ZINC000124585253	649705127	/nfs/dbraw/zinc/70/51/27/649705127.db2.gz	XIMJDWRFXQXUBR-UHFFFAOYSA-N	0	1	263.728	2.258	10	10		CECEMN
C[N@H+](Cc1cccc(F)c1[O-])C[C@H]1CCC[NH+](C)C1	ZINC000272241937	373379597	/nfs/dbraw/zinc/37/95/97/373379597.db2.gz	GSWZLIYPHCCNSJ-LBPRGKRZSA-N	0	1	266.360	2.305	10	10		CECEMN
C[C@@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@@H]1N(C)C	ZINC000160191192	395060276	/nfs/dbraw/zinc/06/02/76/395060276.db2.gz	UMDTUXBEHIIFAE-MFKMUULPSA-N	0	1	268.788	2.428	10	10		CECEMN
C[C@@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@@H]1N(C)C	ZINC000160191192	395060278	/nfs/dbraw/zinc/06/02/78/395060278.db2.gz	UMDTUXBEHIIFAE-MFKMUULPSA-N	0	1	268.788	2.428	10	10		CECEMN
C[C@H](N[C@H]1CCCn2ncnc21)c1ccccc1O	ZINC000183547417	261979393	/nfs/dbraw/zinc/97/93/93/261979393.db2.gz	UBWJFCORVGWLIG-JQWIXIFHSA-N	0	1	258.325	2.169	10	10		CECEMN
Cc1ccc([C@H](C)N[C@@H]2CCCn3ncnc32)c(O)c1	ZINC000185663100	262064583	/nfs/dbraw/zinc/06/45/83/262064583.db2.gz	OUQBVLCMUJVEIL-WCQYABFASA-N	0	1	272.352	2.478	10	10		CECEMN
[O-]c1ccc(Br)cc1C[NH2+]CC1CC(O)C1	ZINC000236477714	328447481	/nfs/dbraw/zinc/44/74/81/328447481.db2.gz	GLPWFQVZCPBZLE-UHFFFAOYSA-N	0	1	286.169	2.015	10	10		CECEMN
[O-]c1c(Cl)cccc1C[N@H+]1CCC[C@H](n2cncn2)C1	ZINC000180067093	368367066	/nfs/dbraw/zinc/36/70/66/368367066.db2.gz	JRPWTFSYDNIDGD-LBPRGKRZSA-N	0	1	292.770	2.474	10	10		CECEMN
COC[C@H]1CCC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000226565015	329261252	/nfs/dbraw/zinc/26/12/52/329261252.db2.gz	BPLOKHVTWZNKSQ-NSHDSACASA-N	0	1	253.317	2.390	10	10		CECEMN
CC1(C)CCN(CC(=O)Nc2ccc(N)cc2)CC1	ZINC000061818149	520378294	/nfs/dbraw/zinc/37/82/94/520378294.db2.gz	ZYTWOTCLPFBHPG-UHFFFAOYSA-N	0	1	261.369	2.329	10	10		CECEMN
CCN(Cc1ccc(N)cc1)[C@H](C)C(=O)NC(C)C	ZINC000035364043	172153179	/nfs/dbraw/zinc/15/31/79/172153179.db2.gz	NXJUMLRYLDJOTH-GFCCVEGCSA-N	0	1	263.385	2.004	10	10		CECEMN
Cc1ncsc1CNCc1ccc(O)c(O)c1	ZINC000071212350	176084281	/nfs/dbraw/zinc/08/42/81/176084281.db2.gz	GBAPXCAGQRCXLH-UHFFFAOYSA-N	0	1	250.323	2.153	10	10		CECEMN
COc1c(CNCc2ccc(N(C)C)cc2)c(C)nn1C	ZINC000134109270	334080595	/nfs/dbraw/zinc/08/05/95/334080595.db2.gz	YTHPMUVSJIJTRU-UHFFFAOYSA-N	0	1	288.395	2.093	10	10		CECEMN
CN1C[C@H]([NH2+]Cc2c([O-])ccc3ccccc32)CCC1=O	ZINC000084063170	524024890	/nfs/dbraw/zinc/02/48/90/524024890.db2.gz	VMEWLCBNAVUVLR-CYBMUJFWSA-N	0	1	284.359	2.256	10	10		CECEMN
CC(C)(C)OC(=O)C[C@H](O)C1=CC=CCC1=S	ZINC000584643262	367174662	/nfs/dbraw/zinc/17/46/62/367174662.db2.gz	ZWFDOKUYNCKTKD-JTQLQIEISA-N	0	1	254.351	2.335	10	10		CECEMN
COC[C@@]1(C)CC[N@@H+](Cc2cccc(F)c2[O-])C1	ZINC000294119314	377911902	/nfs/dbraw/zinc/91/19/02/377911902.db2.gz	DNJDSONDVFTSHO-AWEZNQCLSA-N	0	1	253.317	2.390	10	10		CECEMN
CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H]2CCCO)c1[O-]	ZINC000052761431	625031435	/nfs/dbraw/zinc/03/14/35/625031435.db2.gz	CBSNCUNIAMBXLZ-AWEZNQCLSA-N	0	1	295.354	2.471	10	10		CECEMN
CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H]2CCCO)c1[O-]	ZINC000052761431	625031438	/nfs/dbraw/zinc/03/14/38/625031438.db2.gz	CBSNCUNIAMBXLZ-AWEZNQCLSA-N	0	1	295.354	2.471	10	10		CECEMN
Cc1cnn(CC[NH2+]Cc2cc(Cl)ccc2[O-])c1	ZINC000105908462	640973966	/nfs/dbraw/zinc/97/39/66/640973966.db2.gz	RKUYCGWPLUXYTO-UHFFFAOYSA-N	0	1	265.744	2.340	10	10		CECEMN