smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OC[C@H]1COc2c(cc(Cl)cc2N2CC[NH+]([C@@H]3Cc4cc(F)ccc4[C@H]3O)CC2)O1	ZINC000013471819	132347190	/nfs/dbraw/zinc/34/71/90/132347190.db2.gz	BMMPTUKROUHRLS-YRISNDGFSA-N	1	1	434.895	2.392	1	0		IEAFMO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1cccc(I)c1)[N@H+]2C	ZINC000013650644	562999124	/nfs/dbraw/zinc/99/91/24/562999124.db2.gz	JVEGXDPSJZDCKL-LJISPDSOSA-N	1	1	429.254	2.472	1	0		IEAFMO
CCOCCC[N@@H+](C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1	ZINC000015942668	563019777	/nfs/dbraw/zinc/01/97/77/563019777.db2.gz	MVXPQIBWKNOFCK-UHFFFAOYSA-N	1	1	440.591	2.010	3	0		IEAFMO
C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)NCc2ccco2)C1C(=O)OCC	ZINC000025702458	563027478	/nfs/dbraw/zinc/02/74/78/563027478.db2.gz	LMWFJGOTGKYHDG-CQGUWYRNSA-N	1	1	434.445	2.173	1	0		IEAFMO
COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3ncc(CO)[nH]3)cc2)cc1OC	ZINC000026015620	563028574	/nfs/dbraw/zinc/02/85/74/563028574.db2.gz	QLOIBAZYEGHOQK-IBGZPJMESA-N	1	1	427.501	2.158	1	0		IEAFMO
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1I)[N@H+]2C	ZINC000026272583	563030456	/nfs/dbraw/zinc/03/04/56/563030456.db2.gz	AWVUKTXSKOZAJP-PUPMMZHASA-N	1	1	429.254	2.472	1	0		IEAFMO
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@H+]2C	ZINC000026283903	563030720	/nfs/dbraw/zinc/03/07/20/563030720.db2.gz	BRRFCLVJGYVEQO-XGUBFFRZSA-N	1	1	429.254	2.472	1	0		IEAFMO
Cc1nc2ccccc2nc1C[N@@H+](C)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1	ZINC000026962850	563038336	/nfs/dbraw/zinc/03/83/36/563038336.db2.gz	XQIWOORCQIUOJG-KRWDZBQOSA-N	1	1	430.530	2.181	1	0		IEAFMO
COc1ccccc1N1CC[NH+](C[C@@H](O)COc2cccc3c2SCC(=O)N3)CC1	ZINC000027524764	563043111	/nfs/dbraw/zinc/04/31/11/563043111.db2.gz	RWCYXZFXVVZWCH-MRXNPFEDSA-N	1	1	429.542	2.301	1	0		IEAFMO
Cc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CC[NH+](C)CC3)C2=O)c1	ZINC000027984690	563048750	/nfs/dbraw/zinc/04/87/50/563048750.db2.gz	GNQCXUUHBSCALX-OAQYLSRUSA-N	1	1	449.555	2.239	1	0		IEAFMO
CCOC(=O)[C@H]1CCC(=O)N1CC(=O)CC[NH+]1CCN(c2ccccc2OC(C)C)CC1	ZINC000028342345	563052966	/nfs/dbraw/zinc/05/29/66/563052966.db2.gz	WOLMQTMNCPQASG-OAQYLSRUSA-N	1	1	445.560	2.109	1	0	in-vivo	IEAFMO
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCN(Cc2ccc(OCCC[NH+](C)C)cc2)C1	ZINC000028475200	563055741	/nfs/dbraw/zinc/05/57/41/563055741.db2.gz	CWVDSPSUXSWOOC-GMAHTHKFSA-N	1	1	432.609	2.258	1	0		IEAFMO
NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccnc2)c1F	ZINC000028956060	563070236	/nfs/dbraw/zinc/07/02/36/563070236.db2.gz	BCDJFMAKDSWLOY-UHFFFAOYSA-N	1	1	444.845	2.151	1	0		IEAFMO
CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)c(OC(C)=O)cc4[C@@]34CC[N@@H+](C[C@@H]3O[C@@H]31)[C@H]42	ZINC000040424181	563102901	/nfs/dbraw/zinc/10/29/01/563102901.db2.gz	ZWUDUCJVIQMXIN-YOQJOLSQSA-N	1	1	440.496	2.366	1	0		IEAFMO
CCOC(=O)c1cnn(C[C@H](O)CC)c1NC(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000040878615	563109669	/nfs/dbraw/zinc/10/96/69/563109669.db2.gz	LWFRWCHJRJAEAU-GOSISDBHSA-N	1	1	429.521	2.180	1	0		IEAFMO
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cccnc1	ZINC000040900888	563111008	/nfs/dbraw/zinc/11/10/08/563111008.db2.gz	SMFXJVGXBWOXKN-FSTJURTJSA-N	1	1	447.535	2.150	1	0		IEAFMO
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC[NH+](C)C)cc2)nc1	ZINC000045495462	563134312	/nfs/dbraw/zinc/13/43/12/563134312.db2.gz	VDMDJOLMMKEIRQ-UHFFFAOYSA-N	1	1	437.543	2.285	1	0		IEAFMO
Nc1cc(N2CC[N@H+]3[C@@H](COc4cccnc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585846	562995192	/nfs/dbraw/zinc/99/51/92/562995192.db2.gz	NVKOPDWEMXIWRT-DLBZAZTESA-N	1	1	446.515	2.484	1	0		IEAFMO
O=C(C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1)NCCc1cn[nH]c1	ZINC000013594844	562996575	/nfs/dbraw/zinc/99/65/75/562996575.db2.gz	VLUPMZPKWHAXPC-HSZRJFAPSA-N	1	1	431.540	2.091	3	0		IEAFMO
Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn21	ZINC000013612545	562998037	/nfs/dbraw/zinc/99/80/37/562998037.db2.gz	VVMVEYXYKWDARP-CYBMUJFWSA-N	1	1	425.884	2.486	1	0		IEAFMO
Nc1nc(NC[C@H]2CCC[N@H+]2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn21	ZINC000013612545	562998039	/nfs/dbraw/zinc/99/80/39/562998039.db2.gz	VVMVEYXYKWDARP-CYBMUJFWSA-N	1	1	425.884	2.486	1	0		IEAFMO
COc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[NH+]4CCN(C)CC4)C3)sc2c1	ZINC000020113923	563023721	/nfs/dbraw/zinc/02/37/21/563023721.db2.gz	FIOBDPCCLWNSCI-QGZVFWFLSA-N	1	1	431.606	2.275	3	0		IEAFMO
Cc1ccc(C[NH+]2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc43)CC2)cc1	ZINC000028705075	563062002	/nfs/dbraw/zinc/06/20/02/563062002.db2.gz	NVMMDVVFIGUALN-UHFFFAOYSA-N	1	1	438.553	2.166	1	0		IEAFMO
C=C(Cl)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000028763562	563063865	/nfs/dbraw/zinc/06/38/65/563063865.db2.gz	WCOOYUULXHMRKM-YIQKULIMSA-N	1	1	430.932	2.194	1	0		IEAFMO
CCCOc1cc(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)ncn1	ZINC000029477071	563080897	/nfs/dbraw/zinc/08/08/97/563080897.db2.gz	DYEBNARCYMMGAN-UHFFFAOYSA-N	1	1	425.493	2.135	1	0		IEAFMO
CCCN1CC[N@@H+](CC)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000036093091	563091132	/nfs/dbraw/zinc/09/11/32/563091132.db2.gz	BCEOCKZGOJADNT-ZDUSSCGKSA-N	1	1	428.375	2.040	1	0		IEAFMO
CCC[N@H+]1CCN(CC)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000036093091	563091128	/nfs/dbraw/zinc/09/11/28/563091128.db2.gz	BCEOCKZGOJADNT-ZDUSSCGKSA-N	1	1	428.375	2.040	1	0		IEAFMO
CCCN1CC[N@H+](CC)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000036093091	563091130	/nfs/dbraw/zinc/09/11/30/563091130.db2.gz	BCEOCKZGOJADNT-ZDUSSCGKSA-N	1	1	428.375	2.040	1	0		IEAFMO
COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1	ZINC000040411954	563101762	/nfs/dbraw/zinc/10/17/62/563101762.db2.gz	ZQYCWXVKNCHKFC-ZQMYSKGWSA-N	1	1	449.555	2.317	1	0		IEAFMO
Nc1nc(OCC[NH+]2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn21	ZINC000040421065	563102212	/nfs/dbraw/zinc/10/22/12/563102212.db2.gz	PCMOYYLIFWTHMQ-UHFFFAOYSA-N	1	1	441.442	2.446	1	0		IEAFMO
CNc1sc(C)nc1-c1ccc(CC[NH+]2CCN(CC(=O)CNC(C)=O)CC2)cc1	ZINC000040913392	563111087	/nfs/dbraw/zinc/11/10/87/563111087.db2.gz	RWXWAEKTXXLIKI-UHFFFAOYSA-N	1	1	429.590	2.026	1	0		IEAFMO
COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4N[C@H]3C2=O)CC1	ZINC000040938336	563113119	/nfs/dbraw/zinc/11/31/19/563113119.db2.gz	GZRHSNKERQYZPU-NPFVIJTESA-N	1	1	435.528	2.293	1	0		IEAFMO
CCC[N@@H+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H]2[C@@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1	ZINC000058498279	563143584	/nfs/dbraw/zinc/14/35/84/563143584.db2.gz	NELLEAIMLKACPD-AQNXPRMDSA-N	1	1	435.590	2.186	1	0		IEAFMO
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@H]2C[N@H+](C3CC3)CCN2)CC1	ZINC000084711116	563177396	/nfs/dbraw/zinc/17/73/96/563177396.db2.gz	GZJSBOQLHKXVLJ-QGZVFWFLSA-N	1	1	426.348	2.106	1	0		IEAFMO
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@H]2CN(C3CC3)CC[NH2+]2)CC1	ZINC000084711116	563177398	/nfs/dbraw/zinc/17/73/98/563177398.db2.gz	GZJSBOQLHKXVLJ-QGZVFWFLSA-N	1	1	426.348	2.106	1	0		IEAFMO
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@H+]1CCCCCCO[C@@H]1CCCC[C@H]1C1CCCCC1	ZINC000095552888	563180865	/nfs/dbraw/zinc/18/08/65/563180865.db2.gz	JLSBUFBFRHJMEC-KRQQGRSYSA-N	1	1	427.626	2.462	1	0		IEAFMO
COc1ccc([C@]2(NC(=O)CN3CC[NH+](C)CC3)C(=O)Nc3cc(Cl)c(C)cc32)cc1	ZINC000095555100	563181346	/nfs/dbraw/zinc/18/13/46/563181346.db2.gz	AWHFSCLBUGXRCU-HSZRJFAPSA-N	1	1	442.947	2.216	1	0		IEAFMO
CCC[N@@H+](C)[C@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1	ZINC000095601721	563192996	/nfs/dbraw/zinc/19/29/96/563192996.db2.gz	QQFSTJQIEWEGPW-KRWDZBQOSA-N	1	1	431.484	2.201	3	0		IEAFMO
COC(=O)N1c2c(cccc2OC)[C@@]23[C@@H]4C[N@H+]5CCC[C@@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53	ZINC000095913677	291333745	/nfs/dbraw/zinc/33/37/45/291333745.db2.gz	MSSNAZSJDGAHLN-RZWRTUBPSA-N	1	1	440.496	2.278	1	0	biogenic,in-vitro	IEAFMO
OC[C@@H]1COc2c(cc(Cl)cc2N2CC[NH+]([C@@H]3Cc4cc(F)ccc4[C@H]3O)CC2)O1	ZINC000013471817	132347182	/nfs/dbraw/zinc/34/71/82/132347182.db2.gz	BMMPTUKROUHRLS-HGHGUNKESA-N	1	1	434.895	2.392	1	0		IEAFMO
Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)N3CC[NH+](C)CC3)C1)nnc2C	ZINC000020564697	525937967	/nfs/dbraw/zinc/93/79/67/525937967.db2.gz	KLUNOTVFXRFTPV-IBGZPJMESA-N	1	1	433.560	2.423	1	0		IEAFMO
Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)NCCC[N@@H+]4C[C@H](C)C[C@H](C)C4)C3)sc2n1	ZINC000008933790	562966248	/nfs/dbraw/zinc/96/62/48/562966248.db2.gz	JOCSURVIEWAIJI-SOLBZPMBSA-N	1	1	446.621	2.160	3	0		IEAFMO
Nc1nc(N2CC[N@H+]3C[C@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585805	562995091	/nfs/dbraw/zinc/99/50/91/562995091.db2.gz	UCYOUFWURNXRNU-SJORKVTESA-N	1	1	446.515	2.341	1	0		IEAFMO
COc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)n2)cc1	ZINC000013588908	562996075	/nfs/dbraw/zinc/99/60/75/562996075.db2.gz	QLMIKFCWDKOLHP-UHFFFAOYSA-N	1	1	425.514	2.490	1	0		IEAFMO
O=C(CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)N1CC[NH+](Cc2ccccc2)CC1	ZINC000013725979	563001265	/nfs/dbraw/zinc/00/12/65/563001265.db2.gz	XONGPOXSLVTWLT-UHFFFAOYSA-N	1	1	447.539	2.123	1	0		IEAFMO
C=C1[NH2+]C(=C)C(C(=O)OC)C(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)C1C(=O)OC	ZINC000018246659	563022322	/nfs/dbraw/zinc/02/23/22/563022322.db2.gz	YFQAWMHNJIJEKU-ACOGKFOHSA-N	1	1	442.468	2.461	1	0		IEAFMO
CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1ccnc3ccccc13)CC2	ZINC000019770706	563022974	/nfs/dbraw/zinc/02/29/74/563022974.db2.gz	BYYVYIJQZFEYFG-FQEVSTJZSA-N	1	1	428.562	2.131	1	0		IEAFMO
COc1ccc2nc(C[N@@H+](C)C[C@H](O)COc3ccc(NS(C)(=O)=O)cc3)ccc2c1	ZINC000026966200	563038324	/nfs/dbraw/zinc/03/83/24/563038324.db2.gz	ZBTLKBASCRAUID-IBGZPJMESA-N	1	1	445.541	2.487	1	0		IEAFMO
COc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc3c(c2)SCC(=O)N3)CC1	ZINC000027524985	563043228	/nfs/dbraw/zinc/04/32/28/563043228.db2.gz	GNBNOEIICSAQHH-MRXNPFEDSA-N	1	1	429.542	2.301	1	0		IEAFMO
C[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O	ZINC000028642061	563060346	/nfs/dbraw/zinc/06/03/46/563060346.db2.gz	SWNSKYBNGLYHJI-INIZCTEOSA-N	1	1	438.503	2.481	1	0		IEAFMO
C[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O	ZINC000028641876	563060387	/nfs/dbraw/zinc/06/03/87/563060387.db2.gz	AOLGZMJZRSLWPD-MRXNPFEDSA-N	1	1	438.503	2.481	1	0		IEAFMO
C[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O	ZINC000028641878	563060398	/nfs/dbraw/zinc/06/03/98/563060398.db2.gz	AOLGZMJZRSLWPD-INIZCTEOSA-N	1	1	438.503	2.481	1	0		IEAFMO
NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC2(c3ccccn3)CC2)c1F	ZINC000028956123	563070254	/nfs/dbraw/zinc/07/02/54/563070254.db2.gz	LIYGVYZZXXGPIG-UHFFFAOYSA-N	1	1	434.903	2.091	1	0		IEAFMO
COc1ccc2c(c1)C[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2	ZINC000034271204	563085914	/nfs/dbraw/zinc/08/59/14/563085914.db2.gz	WOQYUHFMBSSZLC-UHFFFAOYSA-N	1	1	430.472	2.383	1	0		IEAFMO
CCC[N@@H+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2[C@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1	ZINC000040488518	563104077	/nfs/dbraw/zinc/10/40/77/563104077.db2.gz	NELLEAIMLKACPD-HSALFYBXSA-N	1	1	435.590	2.186	1	0		IEAFMO
COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1	ZINC000040938873	563113203	/nfs/dbraw/zinc/11/32/03/563113203.db2.gz	VYVHLZRIUNDLHU-XZOQPEGZSA-N	1	1	449.555	2.271	1	0		IEAFMO
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cn(CC(C)(C)C)nn2)CC1	ZINC000060326415	563147012	/nfs/dbraw/zinc/14/70/12/563147012.db2.gz	ZDWBVXDYSLNIIX-RBUKOAKNSA-N	1	1	435.519	2.289	1	0		IEAFMO
C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccncc2)Oc2c(cccc2N(C)C)C1=O	ZINC000061947835	563151461	/nfs/dbraw/zinc/15/14/61/563151461.db2.gz	OVBQAIOLOOTXQW-NJNPRVFISA-N	1	1	426.561	2.500	3	0		IEAFMO
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@H+]1CCCCCCO[C@@H]1CCCC[C@@H]1C1CCCCC1	ZINC000095552889	563180984	/nfs/dbraw/zinc/18/09/84/563180984.db2.gz	JLSBUFBFRHJMEC-UNBXWCMQSA-N	1	1	427.626	2.462	1	0		IEAFMO
C[N@H+]1CCC[C@H]2CN(c3ccc(-c4ccc5c(c4)OC[C@H]4[C@H](CO)OC(=O)N54)cn3)C[C@H]21	ZINC000095581541	563187708	/nfs/dbraw/zinc/18/77/08/563187708.db2.gz	BDFAILCCIXZBGM-UFGBVDADSA-N	1	1	436.512	2.358	1	0		IEAFMO
NC(=O)N1c2cc(Cl)c(F)cc2/C(=C(\OCOC(=O)C[NH3+])c2cccs2)C1=O	ZINC000001538273	562922567	/nfs/dbraw/zinc/92/25/67/562922567.db2.gz	BSPSJEKUHVUDGC-CCEZHUSRSA-N	1	1	425.825	2.310	1	0		IEAFMO
Cc1ccn(NC(=O)c2ccc(C(=O)N3CCN(c4[nH+]cccc4NC(C)C)CC3)nc2)n1	ZINC000003592320	562936716	/nfs/dbraw/zinc/93/67/16/562936716.db2.gz	KYLTXAMUQPSNRS-UHFFFAOYSA-N	1	1	448.531	2.148	1	0		IEAFMO
CN(Cc1nccn1C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1	ZINC000011817184	562979437	/nfs/dbraw/zinc/97/94/37/562979437.db2.gz	PYCPGEWDUQFUDF-HSZRJFAPSA-N	1	1	445.567	2.401	3	0		IEAFMO
C[C@@H]([NH3+])C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1	ZINC000013589353	562996385	/nfs/dbraw/zinc/99/63/85/562996385.db2.gz	OBKMYAMPHHPHRG-OAHLLOKOSA-N	1	1	431.512	2.404	1	0		IEAFMO
COc1ccc2nc(N3CCC[C@H](C(=O)NCCC[NH+]4CCN(C)CC4)C3)sc2c1	ZINC000020113926	563023749	/nfs/dbraw/zinc/02/37/49/563023749.db2.gz	FIOBDPCCLWNSCI-KRWDZBQOSA-N	1	1	431.606	2.275	3	0		IEAFMO
C=C1[NH2+]C(=C)C(C(=O)OC)C(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)C1C(=O)OC	ZINC000021548797	563025315	/nfs/dbraw/zinc/02/53/15/563025315.db2.gz	KEYIGCNMYMNEIX-ZMESVYRVSA-N	1	1	444.440	2.325	1	0		IEAFMO
COc1cc2[nH+]c(N(C)CCCNC(=O)[C@H]3Cc4ccccc4O3)nc(N)c2cc1OC	ZINC000026506902	563032997	/nfs/dbraw/zinc/03/29/97/563032997.db2.gz	PSNJFJZYYWLGRD-HXUWFJFHSA-N	1	1	437.500	2.175	1	0		IEAFMO
C[C@@H](c1ccccc1)[NH+]1CCN(C[C@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1	ZINC000026575676	563033642	/nfs/dbraw/zinc/03/36/42/563033642.db2.gz	MHIUSEYWEDYHLF-FPOVZHCZSA-N	1	1	431.544	2.357	1	0		IEAFMO
COc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc3c(c2)SCC(=O)N3)CC1	ZINC000027524986	563043137	/nfs/dbraw/zinc/04/31/37/563043137.db2.gz	GNBNOEIICSAQHH-INIZCTEOSA-N	1	1	429.542	2.301	1	0		IEAFMO
COc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc3c(c2)NC(=O)CS3)CC1	ZINC000027524973	563043171	/nfs/dbraw/zinc/04/31/71/563043171.db2.gz	QXTUOYRGOXEKPL-MRXNPFEDSA-N	1	1	429.542	2.301	1	0		IEAFMO
C[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O	ZINC000028642059	563060357	/nfs/dbraw/zinc/06/03/57/563060357.db2.gz	SWNSKYBNGLYHJI-MRXNPFEDSA-N	1	1	438.503	2.481	1	0		IEAFMO
CC(C)(CNc1ccc(Cl)c(CC(=O)NCCO[NH+]=C(N)N)c1F)c1cccnc1	ZINC000028956093	563070251	/nfs/dbraw/zinc/07/02/51/563070251.db2.gz	RMAUNYYVUZOEBQ-UHFFFAOYSA-N	1	1	436.919	2.337	1	0		IEAFMO
COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1	ZINC000040420408	563102106	/nfs/dbraw/zinc/10/21/06/563102106.db2.gz	VFBNJJWSAOVOMH-VXKWHMMOSA-N	1	1	435.528	2.247	1	0		IEAFMO
COC1=C(C)C(=O)O/C1=C1\O[C@@]23CCC[N@H+]4[C@@H](C[C@H](O2)[C@H]4[C@@H]2C[C@H](C)C(=O)O2)[C@H]3[C@@H]1C	ZINC000040865915	563108715	/nfs/dbraw/zinc/10/87/15/563108715.db2.gz	YPHURJCNLMUQQJ-UHKURQFNSA-N	1	1	431.485	2.241	1	0		IEAFMO
COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4O[C@H]3C2=O)CC1	ZINC000040938268	563113107	/nfs/dbraw/zinc/11/31/07/563113107.db2.gz	RNPHYHTVIULEDY-NPFVIJTESA-N	1	1	436.512	2.260	1	0		IEAFMO
COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4N[C@@H]3C2=O)CC1	ZINC000040938331	563113158	/nfs/dbraw/zinc/11/31/58/563113158.db2.gz	GZRHSNKERQYZPU-HVETUWLQSA-N	1	1	435.528	2.293	1	0		IEAFMO
CC[N@H+]1CCC[C@H](OC(=O)C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)C1	ZINC000045187723	563122999	/nfs/dbraw/zinc/12/29/99/563122999.db2.gz	OBQRSLPLKVZJPU-KRWDZBQOSA-N	1	1	427.453	2.407	1	0		IEAFMO
CC(C)[N@H+]1CCCN(C(=O)C2CCN(c3ccc(C(=O)N4CCCC4)cn3)CC2)CC1	ZINC000045201246	563124739	/nfs/dbraw/zinc/12/47/39/563124739.db2.gz	ALEIBKZXTZXVPL-UHFFFAOYSA-N	1	1	427.593	2.477	1	0		IEAFMO
CC(C)[N@H+]1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1	ZINC000084725738	563178120	/nfs/dbraw/zinc/17/81/20/563178120.db2.gz	OOGWCCRYNCAIBK-QGZVFWFLSA-N	1	1	428.364	2.352	1	0		IEAFMO
Cc1ccccc1C[N@H+](C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C	ZINC000095599000	563192348	/nfs/dbraw/zinc/19/23/48/563192348.db2.gz	RZJYZFKNZOCSJO-ZRCGQRJVSA-N	1	1	443.592	2.243	1	0		IEAFMO
CC(=O)O[C@@H]1C[C@H]2[C@@H](OC(C)=O)CCC[N@@H+]2C(C)(C)[C@@H]1n1cnc2ccccc2c1=O	ZINC000026571360	563033343	/nfs/dbraw/zinc/03/33/43/563033343.db2.gz	AUHUXWHCKSUBJC-UWHLTILDSA-N	1	1	427.501	2.448	1	0		IEAFMO
Nc1nc(NCC[NH+]2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn21	ZINC000028386582	563054240	/nfs/dbraw/zinc/05/42/40/563054240.db2.gz	LFRLPQNSZFWXSR-UHFFFAOYSA-N	1	1	440.458	2.479	1	0		IEAFMO
CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CC[NH+](C)CC2)o1	ZINC000040422292	563102387	/nfs/dbraw/zinc/10/23/87/563102387.db2.gz	GBSOVKNZBBTVEZ-UHFFFAOYSA-N	1	1	437.552	2.146	1	0		IEAFMO
CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)N3CC[NH+](CCO)CC3)s2)Oc2ccccc21	ZINC000040874071	563109266	/nfs/dbraw/zinc/10/92/66/563109266.db2.gz	MMVVFSGEVDTTEY-ZPUNTAIWSA-N	1	1	439.537	2.294	1	0		IEAFMO
CCCNc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(C)[nH+]1	ZINC000084619197	563174546	/nfs/dbraw/zinc/17/45/46/563174546.db2.gz	AZZQHOFBOAXUNG-FOZNTRSISA-N	1	1	429.546	2.398	1	0		IEAFMO
COC(=O)c1ccc(NC2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)nc1	ZINC000095558104	563181764	/nfs/dbraw/zinc/18/17/64/563181764.db2.gz	NOOQIXSEYCBMBU-UHFFFAOYSA-N	1	1	438.488	2.492	1	0		IEAFMO
Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C)NC(=O)[C@H](Cc1ccccc1)C2	ZINC000000585755	562918267	/nfs/dbraw/zinc/91/82/67/562918267.db2.gz	LFTNXNYQMYFYFQ-HXUWFJFHSA-N	1	1	445.523	2.112	1	0		IEAFMO
Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C	ZINC000013493131	562990861	/nfs/dbraw/zinc/99/08/61/562990861.db2.gz	OYGPPOOTDFYCCI-UHFFFAOYSA-N	1	1	442.470	2.358	1	0		IEAFMO
COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@@H](O5)C1=O	ZINC000013762217	563005388	/nfs/dbraw/zinc/00/53/88/563005388.db2.gz	BIEACPWHNAUZTR-MJGRMWDMSA-N	1	1	433.504	2.149	1	0		IEAFMO
C=C1[NH2+]C(=C)C(C(=O)OC)C(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)C1C(=O)OC	ZINC000018246657	563022400	/nfs/dbraw/zinc/02/24/00/563022400.db2.gz	YFQAWMHNJIJEKU-UFHIIUNWSA-N	1	1	442.468	2.461	1	0		IEAFMO
COC(=O)N1c2c(cccc2OC)[C@@]23CC[N@H+]4CCC[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43	ZINC000026670018	563035312	/nfs/dbraw/zinc/03/53/12/563035312.db2.gz	JEKCMGKEQFMXCT-ZNKILWFQSA-N	1	1	442.512	2.214	1	0		IEAFMO
COc1ccc2nc(C[N@@H+](C)C[C@@H](O)COc3ccc(NS(C)(=O)=O)cc3)ccc2c1	ZINC000026966190	563038356	/nfs/dbraw/zinc/03/83/56/563038356.db2.gz	ZBTLKBASCRAUID-LJQANCHMSA-N	1	1	445.541	2.487	1	0		IEAFMO
COc1ccc2c(c1)CC[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)C2	ZINC000038460488	563097840	/nfs/dbraw/zinc/09/78/40/563097840.db2.gz	DRWJPOTZQUCTJY-UHFFFAOYSA-N	1	1	430.472	2.383	1	0		IEAFMO
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccncc1	ZINC000040422164	563102396	/nfs/dbraw/zinc/10/23/96/563102396.db2.gz	XQWZTPWKACKUMJ-HJUABUFYSA-N	1	1	447.535	2.150	1	0		IEAFMO
CCOC(=O)c1cnn(C[C@@H](O)CC)c1NC(=O)N1CC[NH+](Cc2ccccc2)CC1	ZINC000040878611	563109627	/nfs/dbraw/zinc/10/96/27/563109627.db2.gz	LWFRWCHJRJAEAU-SFHVURJKSA-N	1	1	429.521	2.180	1	0		IEAFMO
CC[N@H+]1CCC[C@@H](OC(=O)C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)C1	ZINC000045187726	563123002	/nfs/dbraw/zinc/12/30/02/563123002.db2.gz	OBQRSLPLKVZJPU-QGZVFWFLSA-N	1	1	427.453	2.407	1	0		IEAFMO
CC[N@H+]1CCC[C@H]1COC(=O)C(O)(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	ZINC000045188282	563123098	/nfs/dbraw/zinc/12/30/98/563123098.db2.gz	GBMGEZIIPBBCLA-KRWDZBQOSA-N	1	1	427.453	2.407	1	0		IEAFMO
C[NH+]1CCN(Cc2nnc(-c3cnc(NCCc4ccncc4)nc3NCC3CC3)o2)CC1	ZINC000045497832	563134625	/nfs/dbraw/zinc/13/46/25/563134625.db2.gz	NCBRHWCSABHGQI-UHFFFAOYSA-N	1	1	449.563	2.146	1	0		IEAFMO
NC(=O)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1	ZINC000058592199	563145609	/nfs/dbraw/zinc/14/56/09/563145609.db2.gz	PWLXRAWDJFFABG-HSZRJFAPSA-N	1	1	445.571	2.470	1	0		IEAFMO
C[N@@H+](CCOCCC[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21)CCc1ccccc1	ZINC000072176384	563165676	/nfs/dbraw/zinc/16/56/76/563165676.db2.gz	AJVZNDDUZGAVJT-FQEVSTJZSA-N	1	1	445.585	2.499	1	0		IEAFMO
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CC[NH+]1CCOCC1	ZINC000073223639	563170930	/nfs/dbraw/zinc/17/09/30/563170930.db2.gz	WURSGCMBSCSYOG-UHFFFAOYSA-N	1	1	446.504	2.287	1	0		IEAFMO
Cc1ccc(C[N@H+]2CCCN(CC(=O)Nc3ccc4c(c3)CCc3n[nH]c(=O)n3-4)CC2)cc1	ZINC000084707370	563176968	/nfs/dbraw/zinc/17/69/68/563176968.db2.gz	OMQCIKIPVIXFBN-UHFFFAOYSA-N	1	1	446.555	2.114	1	0		IEAFMO
COc1ccc2c(c1)[nH]c1c2C2(C[NH+](CC3CCCC3)C2)CN(C(=O)CN(C)C)[C@@H]1CO	ZINC000095666714	563194360	/nfs/dbraw/zinc/19/43/60/563194360.db2.gz	APSMZKJGTNQCRH-OAQYLSRUSA-N	1	1	440.588	2.357	1	0		IEAFMO
Cc1cc(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c(=O)[nH]1	ZINC000013490000	562990109	/nfs/dbraw/zinc/99/01/09/562990109.db2.gz	QPOJVLKZPPBFKN-UHFFFAOYSA-N	1	1	444.429	2.138	1	0		IEAFMO
Nc1nc(N2CC[NH+](Cc3ccc4ccccc4n3)CC2)nc2nc(-c3ccco3)nn21	ZINC000013581818	562994708	/nfs/dbraw/zinc/99/47/08/562994708.db2.gz	DSJHPDUHMXXJBZ-UHFFFAOYSA-N	1	1	427.472	2.232	1	0		IEAFMO
CCNc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	ZINC000013760711	563004910	/nfs/dbraw/zinc/00/49/10/563004910.db2.gz	VLRUPVDWIXYKGR-UHFFFAOYSA-N	1	1	442.545	2.329	1	0		IEAFMO
COc1cc2[nH]c(=O)n(CC[N@H+]3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1	ZINC000013863017	563013210	/nfs/dbraw/zinc/01/32/10/563013210.db2.gz	JARQYZBFRPHGBC-XJKSGUPXSA-N	1	1	427.526	2.430	1	0		IEAFMO
C[NH+]1CCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc43)CC2)CC1	ZINC000020377408	563024649	/nfs/dbraw/zinc/02/46/49/563024649.db2.gz	AQGMMFFGUIFSRV-UHFFFAOYSA-N	1	1	430.574	2.094	3	0		IEAFMO
COc1cc2[nH+]c(N(C)CCCNC(=O)[C@@H]3Cc4ccccc4O3)nc(N)c2cc1OC	ZINC000026506897	563032973	/nfs/dbraw/zinc/03/29/73/563032973.db2.gz	PSNJFJZYYWLGRD-FQEVSTJZSA-N	1	1	437.500	2.175	1	0		IEAFMO
COc1ccccc1N1CC[NH+](C[C@H](O)COc2cccc3c2SCC(=O)N3)CC1	ZINC000027524765	563043099	/nfs/dbraw/zinc/04/30/99/563043099.db2.gz	RWCYXZFXVVZWCH-INIZCTEOSA-N	1	1	429.542	2.301	1	0		IEAFMO
CC[NH+](CC)CCN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000027871009	563047628	/nfs/dbraw/zinc/04/76/28/563047628.db2.gz	PKMKXPOSZLANSK-UHFFFAOYSA-N	1	1	444.963	2.321	1	0		IEAFMO
NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)c1F	ZINC000028956106	563070270	/nfs/dbraw/zinc/07/02/70/563070270.db2.gz	LLNRZRRTDNFXSV-UHFFFAOYSA-N	1	1	444.845	2.151	1	0		IEAFMO
COc1cc2[nH+]c(N3CCN(c4cc(OC(C)C)ncn4)CC3)nc(N)c2cc1OC	ZINC000029481197	563081142	/nfs/dbraw/zinc/08/11/42/563081142.db2.gz	DCEQYRFMXBTNJP-UHFFFAOYSA-N	1	1	425.493	2.133	1	0		IEAFMO
CC(C)S(=O)(=O)N[C@H]1C[N@@H+](C)C[C@@H]1c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1	ZINC000035934182	563090466	/nfs/dbraw/zinc/09/04/66/563090466.db2.gz	VERZXIJVGYAQGS-RTWAWAEBSA-N	1	1	436.599	2.483	1	0		IEAFMO
CC[N@@H+]1CC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1	ZINC000055862079	563142601	/nfs/dbraw/zinc/14/26/01/563142601.db2.gz	GDVOGCNBWCWEPL-KZULUSFZSA-N	1	1	437.978	2.321	1	0		IEAFMO
CC[N@H+]1CC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1	ZINC000055862079	563142602	/nfs/dbraw/zinc/14/26/02/563142602.db2.gz	GDVOGCNBWCWEPL-KZULUSFZSA-N	1	1	437.978	2.321	1	0		IEAFMO
COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)([C@H](O)c4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000072134986	563164096	/nfs/dbraw/zinc/16/40/96/563164096.db2.gz	ATVJSDVKUHGXDR-GRYPSJKZSA-N	1	1	437.536	2.047	1	0		IEAFMO
COc1ccc(OC)c(C[N@@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c1	ZINC000021039941	524826854	/nfs/dbraw/zinc/82/68/54/524826854.db2.gz	BEHFZIWPLCHJQL-UHFFFAOYSA-N	1	1	447.543	2.169	1	0		IEAFMO
COc1ccc(OC)c(C[N@H+]2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)c1	ZINC000021039941	524826865	/nfs/dbraw/zinc/82/68/65/524826865.db2.gz	BEHFZIWPLCHJQL-UHFFFAOYSA-N	1	1	447.543	2.169	1	0		IEAFMO
Cc1c[nH]c(=O)n(CCC[NH+]2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O	ZINC000000602058	562918698	/nfs/dbraw/zinc/91/86/98/562918698.db2.gz	WEZFJPKJUIGDPS-UHFFFAOYSA-N	1	1	444.429	2.138	1	0	in-vivo	IEAFMO
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CC[NH3+]	ZINC000013553592	562992887	/nfs/dbraw/zinc/99/28/87/562992887.db2.gz	WWIRSTJWBDUGLV-RTWAWAEBSA-N	1	1	428.964	2.018	1	0		IEAFMO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@H+]2C	ZINC000013606125	562997291	/nfs/dbraw/zinc/99/72/91/562997291.db2.gz	BRRFCLVJGYVEQO-LJISPDSOSA-N	1	1	429.254	2.472	1	0		IEAFMO
[NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCc1cnc[nH]1)C(c1ccccc1)c1ccccc1	ZINC000028563735	563057698	/nfs/dbraw/zinc/05/76/98/563057698.db2.gz	YRUPPMIFHJOEEH-JTHBVZDNSA-N	1	1	431.540	2.219	1	0		IEAFMO
O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CCC[N@@H+](Cc2ccccc2)CC1	ZINC000028705193	563062016	/nfs/dbraw/zinc/06/20/16/563062016.db2.gz	ZBWWFYSISOZAKY-UHFFFAOYSA-N	1	1	438.553	2.248	1	0		IEAFMO
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccccn1	ZINC000029132974	563075872	/nfs/dbraw/zinc/07/58/72/563075872.db2.gz	NHRWXABMYGAAGY-VWGUVZQXSA-N	1	1	447.535	2.150	1	0		IEAFMO
CCC[N@@H+](C)[C@@H]1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1	ZINC000095601720	563192966	/nfs/dbraw/zinc/19/29/66/563192966.db2.gz	QQFSTJQIEWEGPW-QGZVFWFLSA-N	1	1	431.484	2.201	3	0		IEAFMO
COC(=O)C1=CO[C@@H](C)[C@@H]2C[N@H+]3CC[C@]4(C(=O)Nc5cc(OC)c(OC)cc54)[C@H]3C[C@H]12	ZINC000095914787	291333316	/nfs/dbraw/zinc/33/33/16/291333316.db2.gz	QIZNWMMOECVGAP-FAQMFCICSA-N	1	1	428.485	2.080	1	0	biogenic,in-vitro	IEAFMO
CC[C@H](O)[C@@H]1CCC[C@@]23C=C[C@@H](C=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](C)[C@@H]42)C[N@@H+]13	ZINC000085532534	291332367	/nfs/dbraw/zinc/33/23/67/291332367.db2.gz	HPWNQJWDZBXQIY-KSFWHIEKSA-N	1	1	429.513	2.378	1	0	biogenic,in-vitro	IEAFMO
C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)C1	ZINC000003957674	562939988	/nfs/dbraw/zinc/93/99/88/562939988.db2.gz	JUYUFPQHYYORJK-FGTMMUONSA-N	1	1	448.637	2.366	3	0		IEAFMO
CCCC[N@@H+](C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)CC)cc2c1O	ZINC000008602323	562955774	/nfs/dbraw/zinc/95/57/74/562955774.db2.gz	QPTVLSNPBCHWAG-UHFFFAOYSA-N	1	1	436.578	2.433	3	0		IEAFMO
O=C(CNc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H]1O)Nc1ccccc1	ZINC000013676928	563000537	/nfs/dbraw/zinc/00/05/37/563000537.db2.gz	ZALDYAINSPGVOR-MEKIYTOJSA-N	1	1	445.479	2.400	1	0		IEAFMO
CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2cc(NC(N)=[NH2+])ccc2[nH]c1[C@@H]3O5	ZINC000013809245	563008853	/nfs/dbraw/zinc/00/88/53/563008853.db2.gz	YMNSASVAVCIKSU-DVNJHFJZSA-N	1	1	431.496	2.098	1	0		IEAFMO
COc1ccc(C[N@@H+](C)CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc1	ZINC000026259123	563030251	/nfs/dbraw/zinc/03/02/51/563030251.db2.gz	ZRJAGFCBAHOBJK-UHFFFAOYSA-N	1	1	426.560	2.095	1	0		IEAFMO
CCC[N@@H+](C)Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2[C@@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1	ZINC000027306360	563041315	/nfs/dbraw/zinc/04/13/15/563041315.db2.gz	NELLEAIMLKACPD-VAMGGRTRSA-N	1	1	435.590	2.186	1	0		IEAFMO
CCCN1CC[N@@H+](CC)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000027843456	563047161	/nfs/dbraw/zinc/04/71/61/563047161.db2.gz	BCEOCKZGOJADNT-CYBMUJFWSA-N	1	1	428.375	2.040	1	0		IEAFMO
CCC[N@H+]1CCN(CC)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000027843456	563047158	/nfs/dbraw/zinc/04/71/58/563047158.db2.gz	BCEOCKZGOJADNT-CYBMUJFWSA-N	1	1	428.375	2.040	1	0		IEAFMO
CCCN1CC[N@H+](CC)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1	ZINC000027843456	563047159	/nfs/dbraw/zinc/04/71/59/563047159.db2.gz	BCEOCKZGOJADNT-CYBMUJFWSA-N	1	1	428.375	2.040	1	0		IEAFMO
CN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC[NH+]1CCOCC1	ZINC000028339909	563052860	/nfs/dbraw/zinc/05/28/60/563052860.db2.gz	ALXVTDNMLPAWDU-HSZRJFAPSA-N	1	1	438.572	2.278	1	0		IEAFMO
Cc1ccc2c(c1)Sc1cc(C)ccc1OCC(=O)NCC[NH2+]CCNC(=O)CO2	ZINC000028647240	563060866	/nfs/dbraw/zinc/06/08/66/563060866.db2.gz	FTZRMDGMBXKYFO-UHFFFAOYSA-N	1	1	429.542	2.048	1	0		IEAFMO
Cn1c(C(=O)N2CC[NH+](C)CC2)cc2c1nc(-n1cnc3ccncc31)nc2NC(C)(C)C	ZINC000028822417	563065669	/nfs/dbraw/zinc/06/56/69/563065669.db2.gz	FYQQKGXVWKPQPL-UHFFFAOYSA-N	1	1	447.547	2.300	1	0		IEAFMO
CN(C)CCNc1c(=O)c(=O)c1NCC=CCOc1csc(C[NH+]2CCCCC2)c1	ZINC000029479169	563081026	/nfs/dbraw/zinc/08/10/26/563081026.db2.gz	XYRKQYMFQUKYDV-KDKAKKDESA-N	1	1	432.590	2.019	1	0		IEAFMO
COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4N(C)[C@H]3C2=O)CC1	ZINC000040411960	563101812	/nfs/dbraw/zinc/10/18/12/563101812.db2.gz	ZQYCWXVKNCHKFC-NLSFWIRASA-N	1	1	449.555	2.317	1	0		IEAFMO
CCCOc1nc(NCCc2ccncc2)ncc1-c1nnc(CN2CC[NH+](C)CC2)o1	ZINC000040423777	563102812	/nfs/dbraw/zinc/10/28/12/563102812.db2.gz	CRNIYOZEJRXXAF-UHFFFAOYSA-N	1	1	438.536	2.112	1	0		IEAFMO
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cccnc1	ZINC000040901403	563111004	/nfs/dbraw/zinc/11/10/04/563111004.db2.gz	SMFXJVGXBWOXKN-HJUABUFYSA-N	1	1	447.535	2.150	1	0		IEAFMO
CC[N@H+]1CCC[C@H]1CNC(=O)c1c(OC)c(O)cc(I)c1OC	ZINC000064448783	563153491	/nfs/dbraw/zinc/15/34/91/563153491.db2.gz	VVMAWHYBPARZHV-JTQLQIEISA-N	1	1	434.274	2.228	1	0		IEAFMO
O=S1(=O)N[C@H](Cc2ccccc2)COc2cccc(NCCC[NH+]3CCOCC3)c21	ZINC000072139786	563164466	/nfs/dbraw/zinc/16/44/66/563164466.db2.gz	ADTVRXLWNPHHSL-LJQANCHMSA-N	1	1	431.558	2.103	1	0		IEAFMO
COc1ccc([C@@]2(NC(=O)CN3CC[NH+](C)CC3)C(=O)Nc3cc(Cl)c(C)cc32)cc1	ZINC000095555099	563181309	/nfs/dbraw/zinc/18/13/09/563181309.db2.gz	AWHFSCLBUGXRCU-QHCPKHFHSA-N	1	1	442.947	2.216	1	0		IEAFMO
C[NH+](C)CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCCC3)O[C@H](CO)[C@@H]1O2	ZINC000095600802	563192640	/nfs/dbraw/zinc/19/26/40/563192640.db2.gz	KRQAAGOFZVBHDO-NOOBJOLFSA-N	1	1	445.560	2.020	1	0		IEAFMO
CN(Cc1nccn1C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1	ZINC000011817183	562979379	/nfs/dbraw/zinc/97/93/79/562979379.db2.gz	PYCPGEWDUQFUDF-QHCPKHFHSA-N	1	1	445.567	2.401	3	0		IEAFMO
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H]([NH3+])[C@@H]2SC1	ZINC000013347461	562985765	/nfs/dbraw/zinc/98/57/65/562985765.db2.gz	SYPOLUBDFBZUAI-GCJKJVERSA-N	1	1	438.505	2.379	1	0		IEAFMO
Nc1nc(N2CC[NH+](Cc3cnc4ccccc4c3)CC2)nc2nc(-c3ccco3)nn21	ZINC000013581822	562994718	/nfs/dbraw/zinc/99/47/18/562994718.db2.gz	XYTFWOCEJXZMBY-UHFFFAOYSA-N	1	1	427.472	2.232	1	0		IEAFMO
COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@@H](O5)C1=O	ZINC000013762215	563005357	/nfs/dbraw/zinc/00/53/57/563005357.db2.gz	BIEACPWHNAUZTR-MMHGRWJNSA-N	1	1	433.504	2.149	1	0		IEAFMO
COCCCNC(=O)c1ccc(C(=O)N2CCN(c3[nH+]cccc3NC(C)C)CC2)nc1	ZINC000013818477	563009681	/nfs/dbraw/zinc/00/96/81/563009681.db2.gz	XGUIORQPACJGJU-UHFFFAOYSA-N	1	1	440.548	2.026	1	0		IEAFMO
CC(C)[C@@H](NS(C)(=O)=O)c1nnc2n1CC[N@H+](Cc1ccnc3ccccc13)CC2	ZINC000019770705	563023035	/nfs/dbraw/zinc/02/30/35/563023035.db2.gz	BYYVYIJQZFEYFG-HXUWFJFHSA-N	1	1	428.562	2.131	1	0		IEAFMO
Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C)NC(=O)[C@](C)(CC(C)C)C2	ZINC000026013755	563028449	/nfs/dbraw/zinc/02/84/49/563028449.db2.gz	LEKJANNKDBZUCB-HSZRJFAPSA-N	1	1	425.533	2.306	1	0		IEAFMO
CCCOc1ccnc(N2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)n1	ZINC000029478987	563080921	/nfs/dbraw/zinc/08/09/21/563080921.db2.gz	SBJDZAKXFLMWAH-UHFFFAOYSA-N	1	1	425.493	2.135	1	0		IEAFMO
COc1ccc2c(c1)CC[N@H+](CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2	ZINC000034047832	563085455	/nfs/dbraw/zinc/08/54/55/563085455.db2.gz	BVHMBGRGSSKLPD-UHFFFAOYSA-N	1	1	444.499	2.426	1	0		IEAFMO
C[NH+]1CCN(c2ncc(NC=C3C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cn2)CC1	ZINC000040412636	563101897	/nfs/dbraw/zinc/10/18/97/563101897.db2.gz	XUQQUBWFYNEDMS-MOSHPQCFSA-N	1	1	430.468	2.211	1	0		IEAFMO
COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040420410	563102176	/nfs/dbraw/zinc/10/21/76/563102176.db2.gz	VFBNJJWSAOVOMH-FGZHOGPDSA-N	1	1	435.528	2.247	1	0		IEAFMO
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccccn1	ZINC000040913837	563111184	/nfs/dbraw/zinc/11/11/84/563111184.db2.gz	NHRWXABMYGAAGY-HFPFUKKDSA-N	1	1	447.535	2.150	1	0		IEAFMO
C[NH+]1CCN(c2cnc(NC=C3C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cn2)CC1	ZINC000040937598	563113009	/nfs/dbraw/zinc/11/30/09/563113009.db2.gz	TZNOCQCHSXXNOR-ODLFYWEKSA-N	1	1	430.468	2.211	1	0		IEAFMO
CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+])C(=O)OCc1ccccc1	ZINC000061959243	563152001	/nfs/dbraw/zinc/15/20/01/563152001.db2.gz	NMFJVUODXUYPIB-SFHVURJKSA-N	1	1	443.548	2.156	3	0		IEAFMO
CC(C)(C)NC(=O)NCCC[NH+]1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	ZINC000095592735	563190540	/nfs/dbraw/zinc/19/05/40/563190540.db2.gz	CLNSWSFDXSOPDM-UHFFFAOYSA-N	1	1	433.641	2.177	1	0		IEAFMO
CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H]([NH3+])[C@H]2SC1	ZINC000013347457	562985755	/nfs/dbraw/zinc/98/57/55/562985755.db2.gz	SYPOLUBDFBZUAI-XMSQKQJNSA-N	1	1	438.505	2.379	1	0		IEAFMO
O=C1CCNC(=O)N1CCC[NH+]1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1	ZINC000013490010	562990084	/nfs/dbraw/zinc/99/00/84/562990084.db2.gz	UOHTVECYVGDMIO-UHFFFAOYSA-N	1	1	432.418	2.221	1	0		IEAFMO
COC(=O)[C@@H](C)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314	ZINC000013730984	563001800	/nfs/dbraw/zinc/00/18/00/563001800.db2.gz	YZZFUHJSMKNVJW-XYYCKYIDSA-N	1	1	441.524	2.008	1	0		IEAFMO
CCNc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCc3ccccn3)cn2)CC1	ZINC000013818458	563009598	/nfs/dbraw/zinc/00/95/98/563009598.db2.gz	GPMQXABZAKCYRF-UHFFFAOYSA-N	1	1	445.527	2.196	1	0		IEAFMO
COC(=O)C1=CO[C@@H](C)[C@@H]2C[N@H+]3CC[C@]4(C(=O)Nc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12	ZINC000014585356	563014612	/nfs/dbraw/zinc/01/46/12/563014612.db2.gz	TTZWEOINXHJHCY-UHJVZONPSA-N	1	1	428.485	2.080	1	0		IEAFMO
O=S(=O)(NCc1nnc2n1CC[N@@H+](Cc1ccccc1Cl)CC2)c1ccccc1	ZINC000023129939	563026967	/nfs/dbraw/zinc/02/69/67/563026967.db2.gz	YKITYJORWBFQQY-UHFFFAOYSA-N	1	1	431.949	2.468	1	0		IEAFMO
O=S(=O)(NCc1nnc2n1CC[N@H+](Cc1ccccc1Cl)CC2)c1ccccc1	ZINC000023129939	563026968	/nfs/dbraw/zinc/02/69/68/563026968.db2.gz	YKITYJORWBFQQY-UHFFFAOYSA-N	1	1	431.949	2.468	1	0		IEAFMO
COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1cccc(I)c1)[N@H+]2C	ZINC000026272589	563030451	/nfs/dbraw/zinc/03/04/51/563030451.db2.gz	JVEGXDPSJZDCKL-XGUBFFRZSA-N	1	1	429.254	2.472	1	0		IEAFMO
C[C@H](c1ccccc1)[NH+]1CCN(C[C@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1	ZINC000026575675	563033614	/nfs/dbraw/zinc/03/36/14/563033614.db2.gz	MHIUSEYWEDYHLF-CTNGQTDRSA-N	1	1	431.544	2.357	1	0		IEAFMO
C[C@H](c1ccccc1)[NH+]1CCN(C[C@@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1	ZINC000026575673	563033654	/nfs/dbraw/zinc/03/36/54/563033654.db2.gz	MHIUSEYWEDYHLF-TZIWHRDSSA-N	1	1	431.544	2.357	1	0		IEAFMO
NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N2CCN(c3ccccc3)CC2)c1	ZINC000027193977	563040406	/nfs/dbraw/zinc/04/04/06/563040406.db2.gz	FFVKQMAZIJQTGD-UHFFFAOYSA-N	1	1	431.924	2.486	1	0		IEAFMO
CCOC(=O)[C@@H]1CCC(=O)N1CC(=O)CC[NH+]1CCN(c2ccccc2OC(C)C)CC1	ZINC000028342338	563052990	/nfs/dbraw/zinc/05/29/90/563052990.db2.gz	WOLMQTMNCPQASG-NRFANRHFSA-N	1	1	445.560	2.109	1	0	in-vivo	IEAFMO
C[C@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O	ZINC000028641882	563060362	/nfs/dbraw/zinc/06/03/62/563060362.db2.gz	YYGJCDKLQNQFNV-INIZCTEOSA-N	1	1	438.503	2.481	1	0		IEAFMO
O=C(N[C@H]1CC(=O)N(CC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1	ZINC000040917007	563111526	/nfs/dbraw/zinc/11/15/26/563111526.db2.gz	ZQBODECACMFOKS-FQEVSTJZSA-N	1	1	446.979	2.286	1	0		IEAFMO
CC[N@@H+]1CC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1	ZINC000055862078	563142576	/nfs/dbraw/zinc/14/25/76/563142576.db2.gz	GDVOGCNBWCWEPL-KPZWWZAWSA-N	1	1	437.978	2.321	1	0		IEAFMO
CC[N@H+]1CC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1	ZINC000055862078	563142577	/nfs/dbraw/zinc/14/25/77/563142577.db2.gz	GDVOGCNBWCWEPL-KPZWWZAWSA-N	1	1	437.978	2.321	1	0		IEAFMO
CCc1[nH+]c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(C)CCC(C)C	ZINC000061896117	563147344	/nfs/dbraw/zinc/14/73/44/563147344.db2.gz	QDLJYNSMRZQULU-UHFFFAOYSA-N	1	1	449.621	2.487	3	0		IEAFMO
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@H+]1CCCCCCO[C@H]1CCCC[C@@H]1C1CCCCC1	ZINC000095552887	563180854	/nfs/dbraw/zinc/18/08/54/563180854.db2.gz	JLSBUFBFRHJMEC-GDHSQPOBSA-N	1	1	427.626	2.462	1	0		IEAFMO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1O)[N@H+]2C	ZINC000013606127	562997270	/nfs/dbraw/zinc/99/72/70/562997270.db2.gz	QYYWMLHRGDGTBW-MMMKDXCPSA-N	1	1	445.253	2.178	1	0		IEAFMO
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1I)[N@H+]2C	ZINC000013650643	562999057	/nfs/dbraw/zinc/99/90/57/562999057.db2.gz	AWVUKTXSKOZAJP-OADPDTJPSA-N	1	1	429.254	2.472	1	0		IEAFMO
COC(=O)[C@H](C)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314	ZINC000013730987	563001795	/nfs/dbraw/zinc/00/17/95/563001795.db2.gz	YZZFUHJSMKNVJW-SQNJTSDVSA-N	1	1	441.524	2.008	1	0		IEAFMO
COc1ccc(C[NH2+][C@@H](C(N)=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1	ZINC000013744837	563003810	/nfs/dbraw/zinc/00/38/10/563003810.db2.gz	QZUDNIHWZHJQQN-PWRODBHTSA-N	1	1	443.544	2.136	1	0		IEAFMO
Cc1[nH+]c(N)ccc1CNC(=O)Cn1c(C)c(Cl)nc(NCCc2ccccc2)c1=O	ZINC000013781852	563006715	/nfs/dbraw/zinc/00/67/15/563006715.db2.gz	BLLNGBVXESSMLJ-UHFFFAOYSA-N	1	1	440.935	2.462	1	0		IEAFMO
COc1ccc(-c2c[nH]c(=O)c(C(=O)Nc3ccc(C[NH+]4CCN(C)CC4)cc3)c2)cn1	ZINC000022935282	563026386	/nfs/dbraw/zinc/02/63/86/563026386.db2.gz	LSBZCOGIERJUBR-UHFFFAOYSA-N	1	1	433.512	2.445	1	0		IEAFMO
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC[N@H+]1CCc2ccccc2C1	ZINC000028652773	563061223	/nfs/dbraw/zinc/06/12/23/563061223.db2.gz	XHUYYCANNPKLBW-UHFFFAOYSA-N	1	1	425.533	2.061	1	0		IEAFMO
NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC2(c3cccnc3)CC2)c1F	ZINC000028956124	563070247	/nfs/dbraw/zinc/07/02/47/563070247.db2.gz	FEKRCUYOLHODEZ-UHFFFAOYSA-N	1	1	434.903	2.091	1	0		IEAFMO
Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N	ZINC000029125648	563074308	/nfs/dbraw/zinc/07/43/08/563074308.db2.gz	NOGPHHMBVTVGAF-MRXNPFEDSA-N	1	1	449.477	2.299	1	0		IEAFMO
CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@H]1O5	ZINC000040420569	563102144	/nfs/dbraw/zinc/10/21/44/563102144.db2.gz	PPDFJRNKNGMZKI-SCKIEVSZSA-N	1	1	436.508	2.310	1	0		IEAFMO
COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040420406	563102178	/nfs/dbraw/zinc/10/21/78/563102178.db2.gz	VFBNJJWSAOVOMH-FCHUYYIVSA-N	1	1	435.528	2.247	1	0		IEAFMO
CCCC[N@H+]1CCS(=O)(=O)N(Cc2ccccc2Br)C[C@H](C(=O)OC)C1	ZINC000061944754	563151130	/nfs/dbraw/zinc/15/11/30/563151130.db2.gz	ZPJOBNRYVTUMFL-MRXNPFEDSA-N	1	1	447.395	2.486	3	0		IEAFMO
COC1=C(C)C(=O)O/C1=C1/O[C@@]23CCC[N@@H+]4[C@@H]([C@@H](C[C@H]4[C@@H]4C[C@H](C)C(=O)O4)O2)[C@H]3[C@@H]1C	ZINC000095914158	291333815	/nfs/dbraw/zinc/33/38/15/291333815.db2.gz	VWLSPPQJJDUUFR-XXHVQFJZSA-N	1	1	431.485	2.241	1	0	biogenic,in-vitro	IEAFMO
COc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1	ZINC000000591024	132227638	/nfs/dbraw/zinc/22/76/38/132227638.db2.gz	XIFDEBVFTXMLPP-UHFFFAOYSA-N	1	1	439.585	2.277	1	0		IEAFMO
COc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1	ZINC000000591024	132227639	/nfs/dbraw/zinc/22/76/39/132227639.db2.gz	XIFDEBVFTXMLPP-UHFFFAOYSA-N	1	1	439.585	2.277	1	0		IEAFMO
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cccc(C)[nH+]4)CC3)c(F)c2)C(=O)O1	ZINC000011525390	132337835	/nfs/dbraw/zinc/33/78/35/132337835.db2.gz	KVCRMWGCESHMOR-SFHVURJKSA-N	1	1	427.480	2.317	1	0		IEAFMO
Nc1ncnc2c1ncn2C[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000022442178	563025624	/nfs/dbraw/zinc/02/56/24/563025624.db2.gz	IOJQHUZPSPYORM-NRFANRHFSA-N	1	1	443.555	2.177	1	0		IEAFMO
Nc1ncnc2c1ncn2C[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000022937645	563026431	/nfs/dbraw/zinc/02/64/31/563026431.db2.gz	IOJQHUZPSPYORM-OAQYLSRUSA-N	1	1	443.555	2.177	1	0		IEAFMO
C[C@@H](c1ccccc1)[NH+]1CCN(C[C@@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1	ZINC000026575674	563033650	/nfs/dbraw/zinc/03/36/50/563033650.db2.gz	MHIUSEYWEDYHLF-PZJWPPBQSA-N	1	1	431.544	2.357	1	0		IEAFMO
COc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc3c(c2)NC(=O)CS3)CC1	ZINC000027524974	563043222	/nfs/dbraw/zinc/04/32/22/563043222.db2.gz	QXTUOYRGOXEKPL-INIZCTEOSA-N	1	1	429.542	2.301	1	0		IEAFMO
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nc(C)ccc2=O)CC1	ZINC000027983017	563048624	/nfs/dbraw/zinc/04/86/24/563048624.db2.gz	HCLPLBLXCBLVLL-UHFFFAOYSA-N	1	1	426.517	2.003	1	0		IEAFMO
C[C@@H]1CCCC[N@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O	ZINC000028641880	563060410	/nfs/dbraw/zinc/06/04/10/563060410.db2.gz	YYGJCDKLQNQFNV-MRXNPFEDSA-N	1	1	438.503	2.481	1	0		IEAFMO
CN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc21	ZINC000028705188	563062025	/nfs/dbraw/zinc/06/20/25/563062025.db2.gz	VMQHRDPFWARLRW-UHFFFAOYSA-N	1	1	438.553	2.200	1	0		IEAFMO
CN(c1cc2cc(n1)NCCCCc1cccc(c1)C[C@@](C)([NH3+])C(=O)OC2)S(C)(=O)=O	ZINC000028824407	563066033	/nfs/dbraw/zinc/06/60/33/563066033.db2.gz	FRKCYKHKMBAPOU-JOCHJYFZSA-N	1	1	446.573	2.229	1	0		IEAFMO
CC(C)(CNc1ccc(Cl)c(CC(=O)NCCO[NH+]=C(N)N)c1F)c1ccccn1	ZINC000028956091	563070258	/nfs/dbraw/zinc/07/02/58/563070258.db2.gz	XAUBSIHTLVRBTE-UHFFFAOYSA-N	1	1	436.919	2.337	1	0		IEAFMO
COC1=C(C(=O)[C@@H](C)[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)[N@H+]3CCC[C@@H]2O)OC(=O)C1C	ZINC000029041999	563072165	/nfs/dbraw/zinc/07/21/65/563072165.db2.gz	OYRUSEHZRBXHJH-SXKCXTSXSA-N	1	1	435.517	2.425	1	0	in-vivo	IEAFMO
CCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1OC	ZINC000036386524	563094557	/nfs/dbraw/zinc/09/45/57/563094557.db2.gz	WQPIBHGXOKKEPM-AYMMHLMVSA-N	1	1	432.542	2.491	3	0		IEAFMO
CCSc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCC[N@@H+]23)cc1OC	ZINC000036386524	563094558	/nfs/dbraw/zinc/09/45/58/563094558.db2.gz	WQPIBHGXOKKEPM-AYMMHLMVSA-N	1	1	432.542	2.491	3	0		IEAFMO
O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccncc1	ZINC000040914682	563111260	/nfs/dbraw/zinc/11/12/60/563111260.db2.gz	XQWZTPWKACKUMJ-FSTJURTJSA-N	1	1	447.535	2.150	1	0		IEAFMO
COc1ccccc1N1CC[NH+](CCN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	ZINC000040938871	563113228	/nfs/dbraw/zinc/11/32/28/563113228.db2.gz	VYVHLZRIUNDLHU-DHIUTWEWSA-N	1	1	449.555	2.271	1	0		IEAFMO
Cc1cccc(C[N@H+](C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1	ZINC000061945416	563151169	/nfs/dbraw/zinc/15/11/69/563151169.db2.gz	JFBDPIUUNLHCPK-MIZPHKNDSA-N	1	1	443.592	2.243	3	0		IEAFMO
CSc1nc(N)nc2c1ncn2CC(=O)N1CC[NH+](Cc2c(C)cc(C)cc2C)CC1	ZINC000061947341	563151457	/nfs/dbraw/zinc/15/14/57/563151457.db2.gz	PZVWWOHIFQVVMG-UHFFFAOYSA-N	1	1	439.589	2.400	3	0		IEAFMO
NC(=O)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1	ZINC000062225104	563152160	/nfs/dbraw/zinc/15/21/60/563152160.db2.gz	PWLXRAWDJFFABG-QHCPKHFHSA-N	1	1	445.571	2.470	1	0		IEAFMO
Nn1c(CCCC[NH+]2CCN(c3ccc4ccc(=O)cc-4[nH]3)CC2)nc2c(c1=O)CCCC2	ZINC000064447843	563153341	/nfs/dbraw/zinc/15/33/41/563153341.db2.gz	UGLUCZYCHYWOCD-UHFFFAOYSA-N	1	1	448.571	2.235	1	0		IEAFMO
Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C1)nnc2C	ZINC000020564695	525938126	/nfs/dbraw/zinc/93/81/26/525938126.db2.gz	KLUNOTVFXRFTPV-LJQANCHMSA-N	1	1	433.560	2.423	1	0		IEAFMO
CC[C@@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1	ZINC000004100990	562941859	/nfs/dbraw/zinc/94/18/59/562941859.db2.gz	VOQRFPXKDUHHOT-HXUWFJFHSA-N	1	1	428.643	2.200	3	0		IEAFMO
Nc1nc2c(c(N)[nH+]1)N[C@@H](COC(=O)CCc1ccc(C(=O)c3ccccc3)cc1)CN2	ZINC000013474464	562988719	/nfs/dbraw/zinc/98/87/19/562988719.db2.gz	WODFQUPEKIJREU-QGZVFWFLSA-N	1	1	432.484	2.254	1	0		IEAFMO
Nc1nc2c(c(N)[nH+]1)N[C@H](COC(=O)CCc1ccc(C(=O)c3ccccc3)cc1)CN2	ZINC000013474465	562988747	/nfs/dbraw/zinc/98/87/47/562988747.db2.gz	WODFQUPEKIJREU-KRWDZBQOSA-N	1	1	432.484	2.254	1	0		IEAFMO
Nc1nc(N2CC[N@H+]3C[C@@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585801	562995166	/nfs/dbraw/zinc/99/51/66/562995166.db2.gz	UCYOUFWURNXRNU-IRXDYDNUSA-N	1	1	446.515	2.341	1	0		IEAFMO
[NH3+]CCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	ZINC000022940198	563026805	/nfs/dbraw/zinc/02/68/05/563026805.db2.gz	CQNPRDHSFCMGJO-UHFFFAOYSA-N	1	1	436.560	2.449	1	0		IEAFMO
CNC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@H+]2C	ZINC000026400296	563031817	/nfs/dbraw/zinc/03/18/17/563031817.db2.gz	XVPWVWCBTABICH-LJISPDSOSA-N	1	1	428.270	2.045	1	0		IEAFMO
COc1ccc(CNc2nc(N3CC[NH+](CCO)CC3)nc3c2ncn3C(C)C)cc1	ZINC000026399445	563031867	/nfs/dbraw/zinc/03/18/67/563031867.db2.gz	BUMYEVXLCMSBRE-UHFFFAOYSA-N	1	1	425.537	2.142	1	0		IEAFMO
Cc1nc2ccccc2nc1C[N@@H+](C)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1	ZINC000026962844	563038329	/nfs/dbraw/zinc/03/83/29/563038329.db2.gz	XQIWOORCQIUOJG-QGZVFWFLSA-N	1	1	430.530	2.181	1	0		IEAFMO
Cc1cccc(NC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N3CC[NH+](C)CC3)C2=O)c1	ZINC000027984684	563048748	/nfs/dbraw/zinc/04/87/48/563048748.db2.gz	GNQCXUUHBSCALX-NRFANRHFSA-N	1	1	449.555	2.239	1	0		IEAFMO
CN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC[NH+]1CCOCC1	ZINC000028331513	563052550	/nfs/dbraw/zinc/05/25/50/563052550.db2.gz	ALXVTDNMLPAWDU-QHCPKHFHSA-N	1	1	438.572	2.278	1	0		IEAFMO
Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(O)cc2)C1	ZINC000029125693	563074435	/nfs/dbraw/zinc/07/44/35/563074435.db2.gz	NTDUGNWTONHPJW-OAHLLOKOSA-N	1	1	436.434	2.114	1	0		IEAFMO
COc1cc2[nH+]c(N3CCN(c4ccc(OC(C)C)nn4)CC3)nc(N)c2cc1OC	ZINC000029474970	563080822	/nfs/dbraw/zinc/08/08/22/563080822.db2.gz	YSQYNSXHVGIPAJ-UHFFFAOYSA-N	1	1	425.493	2.133	1	0		IEAFMO
CN1CCN(c2cc(N3CC[NH+](C)CC3)nc(NCCc3c[nH]c4ccccc34)n2)CC1	ZINC000058603073	563145814	/nfs/dbraw/zinc/14/58/14/563145814.db2.gz	JPJVAPHGRQNQSD-UHFFFAOYSA-N	1	1	434.592	2.116	1	0		IEAFMO
Cc1ccc(C[N@H+](C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1	ZINC000061945539	563151187	/nfs/dbraw/zinc/15/11/87/563151187.db2.gz	WGPDLCVCGOLGPE-VIZSFHNOSA-N	1	1	443.592	2.243	3	0		IEAFMO
CN(C)c1cccc(C(=O)OC[C@H]2OC(=O)N[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)c1	ZINC000072106215	563163007	/nfs/dbraw/zinc/16/30/07/563163007.db2.gz	YXJRTJHVDFPPGE-FGZHOGPDSA-N	1	1	438.528	2.209	1	0		IEAFMO
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(C[NH+]3CCOCC3)c1)CC(=O)N2	ZINC000096934205	563199197	/nfs/dbraw/zinc/19/91/97/563199197.db2.gz	SHENVDJGKPFVLS-UHFFFAOYSA-N	1	1	426.521	2.029	1	0		IEAFMO
CC[C@H]1CCCC[N@H+]1CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1	ZINC000004100992	562941872	/nfs/dbraw/zinc/94/18/72/562941872.db2.gz	VOQRFPXKDUHHOT-FQEVSTJZSA-N	1	1	428.643	2.200	3	0		IEAFMO
Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCCC[N@@H+]4C[C@H](C)C[C@H](C)C4)C3)sc2n1	ZINC000008933789	562966176	/nfs/dbraw/zinc/96/61/76/562966176.db2.gz	JOCSURVIEWAIJI-JZXOWHBKSA-N	1	1	446.621	2.160	3	0		IEAFMO
Cc1ccc(S(=O)(=O)NCCCOc2ccc(COc3c[nH+]c(N)nc3N)cc2)cc1	ZINC000013532511	562992201	/nfs/dbraw/zinc/99/22/01/562992201.db2.gz	ZOGFTOXCTNBHOW-UHFFFAOYSA-N	1	1	443.529	2.276	1	0		IEAFMO
CCn1nc(C)cc1C(=O)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	ZINC000020449239	563025009	/nfs/dbraw/zinc/02/50/09/563025009.db2.gz	XBFRBXHDXSXOKN-HXUWFJFHSA-N	1	1	439.560	2.363	3	0		IEAFMO
CCn1nc(C)cc1C(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	ZINC000020449241	563025022	/nfs/dbraw/zinc/02/50/22/563025022.db2.gz	XBFRBXHDXSXOKN-FQEVSTJZSA-N	1	1	439.560	2.363	3	0		IEAFMO
COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3ncc(CO)[nH]3)cc2)cc1OC	ZINC000026015612	563028612	/nfs/dbraw/zinc/02/86/12/563028612.db2.gz	QLOIBAZYEGHOQK-LJQANCHMSA-N	1	1	427.501	2.158	1	0		IEAFMO
COC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2	ZINC000028530434	563057547	/nfs/dbraw/zinc/05/75/47/563057547.db2.gz	VMJRNRWFFHGSDM-VWPQPMDRSA-N	1	1	439.512	2.435	1	0		IEAFMO
Cn1c(=O)cccc1N1CCN(C(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c54)C[C@H]3[N@@H+](C)C2)CC1	ZINC000029038692	563071832	/nfs/dbraw/zinc/07/18/32/563071832.db2.gz	KJKWEZOULJBPBG-SYYKKAFVSA-N	1	1	445.567	2.175	1	0		IEAFMO
COc1ccccc1N1CC[NH+](CCN2C(=O)[C@@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1	ZINC000040420412	563102148	/nfs/dbraw/zinc/10/21/48/563102148.db2.gz	VFBNJJWSAOVOMH-YADHBBJMSA-N	1	1	435.528	2.247	1	0		IEAFMO
O=C(N[C@H]1CC(=O)N(CC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O)c1ccccc1	ZINC000040918740	563111925	/nfs/dbraw/zinc/11/19/25/563111925.db2.gz	AQUXMLXSEGAQLH-FQEVSTJZSA-N	1	1	440.931	2.020	1	0		IEAFMO
CC[N@H+]1CCC[C@@H]1COC(=O)C(O)(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	ZINC000045188279	563123083	/nfs/dbraw/zinc/12/30/83/563123083.db2.gz	GBMGEZIIPBBCLA-QGZVFWFLSA-N	1	1	427.453	2.407	1	0		IEAFMO
COc1cccc(C(=O)OC[C@H]2OC(=O)N[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)c1	ZINC000072106117	563163005	/nfs/dbraw/zinc/16/30/05/563163005.db2.gz	FGRXCCCZXDJUMM-NHCUHLMSSA-N	1	1	425.485	2.151	1	0		IEAFMO
O=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(NCCC[NH+]3CCOCC3)c21	ZINC000072139787	563164428	/nfs/dbraw/zinc/16/44/28/563164428.db2.gz	ADTVRXLWNPHHSL-IBGZPJMESA-N	1	1	431.558	2.103	3	0		IEAFMO
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@H+]1CCCCCCO[C@H]1CCCC[C@H]1C1CCCCC1	ZINC000095552886	563180861	/nfs/dbraw/zinc/18/08/61/563180861.db2.gz	JLSBUFBFRHJMEC-JGQJCFNXSA-N	1	1	427.626	2.462	1	0		IEAFMO
CS(=O)(=O)N1CCC(NC(=O)N[C@@H]2CC[N@@H+](Cc3ccc4cc(F)ccc4c3)C2)CC1	ZINC000095578388	563186610	/nfs/dbraw/zinc/18/66/10/563186610.db2.gz	MRDALPNNBFAFFS-OAQYLSRUSA-N	1	1	448.564	2.276	1	0		IEAFMO
COc1cc(CC[C@H](O)CC(=O)CCc2ccc(O)c(OC[NH2+]C[C@H](C)O)c2)ccc1O	ZINC000085632484	291334448	/nfs/dbraw/zinc/33/44/48/291334448.db2.gz	FJOVRIHOOSOTRE-LPHOPBHVSA-N	1	1	447.528	2.299	1	0	biogenic,in-vitro	IEAFMO
COC(=O)c1ccc(C[N@H+]2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)cc1	ZINC000012305326	522012043	/nfs/dbraw/zinc/01/20/43/522012043.db2.gz	MEWYUJRZQNZXAR-DHIUTWEWSA-N	1	1	427.520	2.370	1	0		IEAFMO
COC(=O)c1ccc(CN2CC[C@@H]([NH+]3CCN(c4ccccc4F)CC3)[C@H](O)C2)cc1	ZINC000012305326	522012049	/nfs/dbraw/zinc/01/20/49/522012049.db2.gz	MEWYUJRZQNZXAR-DHIUTWEWSA-N	1	1	427.520	2.370	1	0		IEAFMO
COc1ccccc1N1CC[NH+](CCn2nc(-n3cnc4ccccc43)ccc2=O)CC1	ZINC000013475430	562988867	/nfs/dbraw/zinc/98/88/67/562988867.db2.gz	LDNGDGFQRINJBV-UHFFFAOYSA-N	1	1	430.512	2.413	1	0		IEAFMO
O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21	ZINC000013524255	562991575	/nfs/dbraw/zinc/99/15/75/562991575.db2.gz	CMOORUPKABTWGD-UHFFFAOYSA-N	1	1	429.542	2.193	1	0		IEAFMO
Nc1nc(N2CC[N@H+]3[C@@H](COc4ccccc4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585807	562995075	/nfs/dbraw/zinc/99/50/75/562995075.db2.gz	UIFPQIPWCRZDEB-DLBZAZTESA-N	1	1	446.515	2.484	1	0		IEAFMO
O=C(C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1)NCCc1cn[nH]c1	ZINC000013594842	562996568	/nfs/dbraw/zinc/99/65/68/562996568.db2.gz	VLUPMZPKWHAXPC-QHCPKHFHSA-N	1	1	431.540	2.091	3	0		IEAFMO
COC(=O)Nc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2	ZINC000028529062	563057256	/nfs/dbraw/zinc/05/72/56/563057256.db2.gz	VMJRNRWFFHGSDM-TUNNFDKTSA-N	1	1	439.512	2.435	1	0		IEAFMO
COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)N[C@@H]3c4ccccc4O[C@@H]3C2=O)CC1	ZINC000040938264	563113112	/nfs/dbraw/zinc/11/31/12/563113112.db2.gz	RNPHYHTVIULEDY-HVETUWLQSA-N	1	1	436.512	2.260	1	0		IEAFMO
COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)([C@H](O)c4ccccc4)C[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000072134985	563164107	/nfs/dbraw/zinc/16/41/07/563164107.db2.gz	ATVJSDVKUHGXDR-PKTDMPHDSA-N	1	1	437.536	2.047	1	0		IEAFMO
Cc1[nH+]c(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1	ZINC000084616217	563174331	/nfs/dbraw/zinc/17/43/31/563174331.db2.gz	FUNYGYOXBIXUGQ-LRHNDGHRSA-N	1	1	441.557	2.398	1	0		IEAFMO
Cc1[nH+]c(NC(C)C)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1	ZINC000084619199	563174629	/nfs/dbraw/zinc/17/46/29/563174629.db2.gz	NEQHZLKZNJHDSX-FOZNTRSISA-N	1	1	429.546	2.397	1	0		IEAFMO
CC[N@H+]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]2[C@H](CO)[C@H]1C(=O)NCc1ccccc1	ZINC000095570776	563184337	/nfs/dbraw/zinc/18/43/37/563184337.db2.gz	DNAAFAZERTXCJG-ZQRMPTRQSA-N	1	1	444.535	2.210	1	0		IEAFMO
CC[N@@H+]1[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]2[C@H](CO)[C@H]1C(=O)NCc1ccccc1	ZINC000095570776	563184338	/nfs/dbraw/zinc/18/43/38/563184338.db2.gz	DNAAFAZERTXCJG-ZQRMPTRQSA-N	1	1	444.535	2.210	1	0		IEAFMO