smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@@H]3CN4CCC3CC4)[nH]2)CC1	ZINC000003818820	562929104	/nfs/dbraw/zinc/92/91/04/562929104.db2.gz	LOHJOUOXKPJULH-HSZRJFAPSA-N	0	1	488.636	3.108	1	0		JGAFMN
COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)n[nH]2)CCO3)CC1	ZINC000011970901	562958050	/nfs/dbraw/zinc/95/80/50/562958050.db2.gz	IAYPPUJGOOQNRU-UHFFFAOYSA-N	0	1	478.549	3.398	1	0		JGAFMN
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@@H]3CCc4cc(O)ccc4C3)n2)CC1	ZINC000013492553	562969778	/nfs/dbraw/zinc/96/97/78/562969778.db2.gz	KBOJOJGGAJJXER-HSZRJFAPSA-N	0	1	473.625	3.343	1	0		JGAFMN
COc1ccccc1N1CCN(CCCNC(=O)c2ccccc2I)CC1	ZINC000013526202	562971536	/nfs/dbraw/zinc/97/15/36/562971536.db2.gz	XSIRCQCMKMOVGP-UHFFFAOYSA-N	0	1	479.362	3.242	1	0		JGAFMN
CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C	ZINC000013832567	562999736	/nfs/dbraw/zinc/99/97/36/562999736.db2.gz	CHOIYCQZDIPLGJ-IRFCIJBXSA-N	0	1	464.607	3.031	1	0		JGAFMN
C[N@@H+]1CCC[C@H]1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964798	563008975	/nfs/dbraw/zinc/00/89/75/563008975.db2.gz	RTHIORZAORGWSC-SFHVURJKSA-N	0	1	485.606	3.279	1	0		JGAFMN
C[N@H+]1CCC[C@H]1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964798	563008976	/nfs/dbraw/zinc/00/89/76/563008976.db2.gz	RTHIORZAORGWSC-SFHVURJKSA-N	0	1	485.606	3.279	1	0		JGAFMN
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1	ZINC000015437569	563011597	/nfs/dbraw/zinc/01/15/97/563011597.db2.gz	GNEBCJSVBPOZPZ-UHFFFAOYSA-N	0	1	478.530	3.304	1	0		JGAFMN
Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccnc4ccccc24)CC3)c(C)c1	ZINC000019839114	563015272	/nfs/dbraw/zinc/01/52/72/563015272.db2.gz	JKDYGEVHKOGPPS-UHFFFAOYSA-N	0	1	454.578	3.474	1	0		JGAFMN
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@@H]1CO2	ZINC000022930632	563018241	/nfs/dbraw/zinc/01/82/41/563018241.db2.gz	AQDOXXILINNVJB-NVQXNPDNSA-N	0	1	461.562	3.073	1	0		JGAFMN
COc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(N)n(-c4c[n+](C(F)(F)F)ccn4)n3)cc2)cc1	ZINC000026377577	563026400	/nfs/dbraw/zinc/02/64/00/563026400.db2.gz	TTWODKNGFIYTSD-UHFFFAOYSA-N	0	1	491.475	3.090	1	0		JGAFMN
COc1ccc([S@](=O)c2ccc([C@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000026380087	563026649	/nfs/dbraw/zinc/02/66/49/563026649.db2.gz	JDMLRAOKSMUFSO-QNLPTKCRSA-N	0	1	455.624	3.339	1	0		JGAFMN
COc1cccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1	ZINC000026821127	563035587	/nfs/dbraw/zinc/03/55/87/563035587.db2.gz	HISLBQUHLBEWBG-XUZZJYLKSA-N	0	1	456.564	3.379	1	0		JGAFMN
COC(=O)c1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1	ZINC000026827622	563036029	/nfs/dbraw/zinc/03/60/29/563036029.db2.gz	LSHFXHJUWNRXDE-QPPBQGQZSA-N	0	1	484.574	3.157	1	0		JGAFMN
O=C([O-])C[C@@H]1NC(=O)N(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)c2ccccc21	ZINC000029128476	563096234	/nfs/dbraw/zinc/09/62/34/563096234.db2.gz	HENFURRYXOEDLJ-BPZDKFOGSA-N	0	1	490.564	3.395	1	0		JGAFMN
CC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000035862623	563120926	/nfs/dbraw/zinc/12/09/26/563120926.db2.gz	DDFGGFJZDBWIBY-ZYHUDNBSSA-N	0	1	464.403	3.250	1	0		JGAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040424602	563142814	/nfs/dbraw/zinc/14/28/14/563142814.db2.gz	ASDTZHOGJXDOAQ-PKTZIBPZSA-N	0	1	466.607	3.317	1	0		JGAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1	ZINC000040424444	563142885	/nfs/dbraw/zinc/14/28/85/563142885.db2.gz	NZIVADKFVXKLKM-ZQMYSKGWSA-N	0	1	466.607	3.363	1	0		JGAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040424606	563142919	/nfs/dbraw/zinc/14/29/19/563142919.db2.gz	ASDTZHOGJXDOAQ-DHIUTWEWSA-N	0	1	466.607	3.317	1	0		JGAFMN
CC(C)(C)c1ccc(-c2nc3c(cccc3N3CCN(Cc4c[nH]c(=O)[nH]c4=O)CC3)[nH]2)cc1	ZINC000040865963	563151087	/nfs/dbraw/zinc/15/10/87/563151087.db2.gz	GCTTXJNUVGNBBQ-UHFFFAOYSA-N	0	1	458.566	3.226	1	0		JGAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccccc2F)CC1	ZINC000040950467	563159378	/nfs/dbraw/zinc/15/93/78/563159378.db2.gz	CMAVIOKAKYRBBU-UHFFFAOYSA-N	0	1	463.937	3.369	1	0		JGAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	ZINC000040980323	563162416	/nfs/dbraw/zinc/16/24/16/563162416.db2.gz	XPIKZGSOZVTAGC-UKDVSSAZSA-N	0	1	477.609	3.050	1	0		JGAFMN
COc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc(OC)c1	ZINC000008662510	522752315	/nfs/dbraw/zinc/75/23/15/522752315.db2.gz	GTYCDKPNPYQSTO-UHFFFAOYSA-N	0	1	455.330	3.176	1	0		JGAFMN
CCN1CCN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CC1	ZINC000003828779	562929471	/nfs/dbraw/zinc/92/94/71/562929471.db2.gz	WBZALEGENWZQHH-UHFFFAOYSA-N	0	1	450.543	3.450	1	0		JGAFMN
COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCN1CCCC1	ZINC000009474839	562956286	/nfs/dbraw/zinc/95/62/86/562956286.db2.gz	FPCZRPHKFDQQGD-UHFFFAOYSA-N	0	1	472.592	3.071	1	0		JGAFMN
O=C(CNCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	ZINC000013518527	562970597	/nfs/dbraw/zinc/97/05/97/562970597.db2.gz	MVLSQEIQTWLALY-AREMUKBSSA-N	0	1	454.574	3.344	1	0		JGAFMN
COC(=O)CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000013682653	562984243	/nfs/dbraw/zinc/98/42/43/562984243.db2.gz	GEVYQENQORSCRX-UHFFFAOYSA-N	0	1	472.382	3.211	1	0		JGAFMN
COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cc(OC)c1	ZINC000013779046	562991307	/nfs/dbraw/zinc/99/13/07/562991307.db2.gz	RZSDHOFWYJGFST-AHKZPQOWSA-N	0	1	487.600	3.470	1	0		JGAFMN
CC[NH+](CC)CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964790	563008990	/nfs/dbraw/zinc/00/89/90/563008990.db2.gz	KRCWUZIIYQCRKQ-UHFFFAOYSA-N	0	1	473.595	3.136	1	0		JGAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cccc(Cl)c1)O2	ZINC000014966398	563009252	/nfs/dbraw/zinc/00/92/52/563009252.db2.gz	GSVXELNDGOHLPO-RUZDIDTESA-N	0	1	494.983	3.301	1	0		JGAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccc(Cl)cc1)O2	ZINC000014966388	563009329	/nfs/dbraw/zinc/00/93/29/563009329.db2.gz	HOBWYNFQYPRIDL-VWLOTQADSA-N	0	1	494.983	3.301	1	0		JGAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cccc(Cl)c1)O2	ZINC000014966395	563009351	/nfs/dbraw/zinc/00/93/51/563009351.db2.gz	GSVXELNDGOHLPO-VWLOTQADSA-N	0	1	494.983	3.301	1	0		JGAFMN
Cc1c(OCCN2CCN(Cc3ccccc3)CC2)ccc2c(=O)cc(N3CCOCC3)oc12	ZINC000022940600	563019614	/nfs/dbraw/zinc/01/96/14/563019614.db2.gz	GHCYNOGKLWBPKM-UHFFFAOYSA-N	0	1	463.578	3.135	1	0		JGAFMN
COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1	ZINC000025969434	563020687	/nfs/dbraw/zinc/02/06/87/563020687.db2.gz	QMYNMXXHXAJNEI-WNCULLNHSA-N	0	1	487.600	3.470	1	0		JGAFMN
COc1ccc([S@@](=O)c2ccc([C@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000026380084	563026633	/nfs/dbraw/zinc/02/66/33/563026633.db2.gz	JDMLRAOKSMUFSO-GPNASLBKSA-N	0	1	455.624	3.339	1	0		JGAFMN
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@H]1CO2	ZINC000026655851	563032414	/nfs/dbraw/zinc/03/24/14/563032414.db2.gz	AQDOXXILINNVJB-GJZUVCINSA-N	0	1	461.562	3.073	1	0		JGAFMN
COc1cccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1	ZINC000026821137	563035628	/nfs/dbraw/zinc/03/56/28/563035628.db2.gz	HISLBQUHLBEWBG-URXFXBBRSA-N	0	1	456.564	3.379	1	0		JGAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1	ZINC000026825887	563035979	/nfs/dbraw/zinc/03/59/79/563035979.db2.gz	VSZCPPJUXDZYLB-QPPBQGQZSA-N	0	1	456.564	3.379	1	0		JGAFMN
CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1	ZINC000028091643	563055689	/nfs/dbraw/zinc/05/56/89/563055689.db2.gz	NDSYZFNUDZPTNM-UHFFFAOYSA-N	0	1	493.560	3.343	1	0		JGAFMN
COc1ccc(NC[C@H]2CCOC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000028523676	563066856	/nfs/dbraw/zinc/06/68/56/563066856.db2.gz	MZEFPTGQCBVZSL-LJQANCHMSA-N	0	1	467.566	3.267	1	0		JGAFMN
COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1	ZINC000028711333	563076434	/nfs/dbraw/zinc/07/64/34/563076434.db2.gz	YPXXSRYKHFAWBF-HSZRJFAPSA-N	0	1	460.578	3.060	1	0		JGAFMN
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[NH2+]CC[C@@H]3c3n[n-]c(=S)[nH]3)cc2)c2ccccc2n1	ZINC000028903246	563086426	/nfs/dbraw/zinc/08/64/26/563086426.db2.gz	ONXPGSKZKJFIFD-RBBKRZOGSA-N	0	1	474.590	3.405	1	0		JGAFMN
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccc(F)cc2)c2ccc(O)cc2)ccc1O	ZINC000028957975	563088580	/nfs/dbraw/zinc/08/85/80/563088580.db2.gz	SBODSLJSCYTSFK-OFNKIYASSA-N	0	1	460.527	3.215	1	0		JGAFMN
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(N2CCN(C(C)=O)CC2)c1	ZINC000028966097	563089316	/nfs/dbraw/zinc/08/93/16/563089316.db2.gz	CGYHHHYPYXCZEK-UHFFFAOYSA-N	0	1	484.940	3.491	1	0		JGAFMN
CC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000035862619	563120903	/nfs/dbraw/zinc/12/09/03/563120903.db2.gz	DDFGGFJZDBWIBY-PWSUYJOCSA-N	0	1	464.403	3.250	1	0		JGAFMN
COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3cc(C(C)=O)cs3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12	ZINC000036386513	563128818	/nfs/dbraw/zinc/12/88/18/563128818.db2.gz	GFCPXOGBQXOJGT-HULNYRCFSA-N	0	1	466.559	3.301	3	0		JGAFMN
CC(C)C[C@H](C(N)=O)N(CCCCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000038481173	563134890	/nfs/dbraw/zinc/13/48/90/563134890.db2.gz	ZQBWFFJMERANRW-OAQYLSRUSA-N	0	1	474.067	3.123	1	0		JGAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CSc2ccccc2)CC1	ZINC000040424291	563142726	/nfs/dbraw/zinc/14/27/26/563142726.db2.gz	UTSCGAOXEYZORQ-UHFFFAOYSA-N	0	1	478.014	3.461	1	0		JGAFMN
CCCCn1c2nc3n(c2c(=O)n(CCCC)c1=O)c(=O)c(CCC)c(O)n3CCc1ccccc1	ZINC000040632449	563147102	/nfs/dbraw/zinc/14/71/02/563147102.db2.gz	QTCCQPPJHLIGGR-UHFFFAOYSA-N	0	1	493.608	3.474	1	0		JGAFMN
COc1c(N2C[C@H]3CCC[N@H+](C)[C@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000040743383	563147627	/nfs/dbraw/zinc/14/76/27/563147627.db2.gz	VFRFLHZIVFPKAP-VLIAUNLRSA-N	0	1	467.497	3.073	1	0		JGAFMN
COc1c(N2C[C@H]3CCC[N@@H+](C)[C@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000040743383	563147628	/nfs/dbraw/zinc/14/76/28/563147628.db2.gz	VFRFLHZIVFPKAP-VLIAUNLRSA-N	0	1	467.497	3.073	1	0		JGAFMN
COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@H](CCSC)N(C(=O)CN)C2(C)C)c1	ZINC000042887501	563163273	/nfs/dbraw/zinc/16/32/73/563163273.db2.gz	JPSGPEKFSJPPJC-UWJYYQICSA-N	0	1	487.670	3.311	1	0		JGAFMN
Cc1cc(I)ccc1Nc1c(F)c2nc[nH]c2cc1C(=O)N1CCNCC1	ZINC000045302448	563186374	/nfs/dbraw/zinc/18/63/74/563186374.db2.gz	MOWRNDLVXWLIOR-UHFFFAOYSA-N	0	1	479.297	3.404	1	0		JGAFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1	ZINC000013472298	562965801	/nfs/dbraw/zinc/96/58/01/562965801.db2.gz	XRZTZWCPHAJWJQ-OZXSUGGESA-N	0	1	497.599	3.025	1	0	in-vivo	JGAFMN
CC[C@@H]1CN2CC[C@]3(OC(C)=O)c4c(cccc4OC)N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000013473310	562966138	/nfs/dbraw/zinc/96/61/38/562966138.db2.gz	RJTCCQKAKCMBTR-XBULZMPJSA-N	0	1	456.539	3.363	1	0		JGAFMN
O=C(N[C@@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc21	ZINC000013539229	562973020	/nfs/dbraw/zinc/97/30/20/562973020.db2.gz	WTFRNKCJUFILJI-HSZRJFAPSA-N	0	1	479.028	3.363	1	0		JGAFMN
O=C(NCCc1cnc[nH]1)[C@@H](Cc1cccc2ccccc21)NC(=O)C1Cc2ccccc2C1	ZINC000013586990	562976884	/nfs/dbraw/zinc/97/68/84/562976884.db2.gz	SCTKIRVLFRCMEU-AREMUKBSSA-N	0	1	452.558	3.364	1	0		JGAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc(-c5ccco5)n[nH]4)CC3)c2c1	ZINC000013679104	562983930	/nfs/dbraw/zinc/98/39/30/562983930.db2.gz	MQCABDUKZLMPQP-UHFFFAOYSA-N	0	1	464.526	3.152	1	0		JGAFMN
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCO)OCO3)c1Cl	ZINC000013815803	562996445	/nfs/dbraw/zinc/99/64/45/562996445.db2.gz	VESFHNMVCVQILM-UHFFFAOYSA-N	0	1	485.927	3.015	1	0		JGAFMN
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CC[NH+](CC2CCCCCC2)CC1	ZINC000013833411	563000436	/nfs/dbraw/zinc/00/04/36/563000436.db2.gz	KTPKHWGIWWETTM-UHFFFAOYSA-N	0	1	480.613	3.471	1	0		JGAFMN
O=C(CNC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)OCc1ccccc1	ZINC000015937112	563012323	/nfs/dbraw/zinc/01/23/23/563012323.db2.gz	TYLIBWNBGDPQKP-UHFFFAOYSA-N	0	1	468.513	3.402	3	0		JGAFMN
CN(C)C(=O)[C@@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000022939246	563019354	/nfs/dbraw/zinc/01/93/54/563019354.db2.gz	REKUVDSCKYARIH-AREMUKBSSA-N	0	1	471.609	3.128	1	0		JGAFMN
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1OC	ZINC000025967538	563020724	/nfs/dbraw/zinc/02/07/24/563020724.db2.gz	ZQDGLGFKYPXUCU-OZXSUGGESA-N	0	1	487.600	3.470	1	0		JGAFMN
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)N2CCCCC2)cc1	ZINC000025997579	563021271	/nfs/dbraw/zinc/02/12/71/563021271.db2.gz	LBZPYIWLWZOBDY-KSNOWIBYSA-N	0	1	466.534	3.278	1	0		JGAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c(OC)c1	ZINC000026821095	563035658	/nfs/dbraw/zinc/03/56/58/563035658.db2.gz	NVONZDIGDZLDEV-ZJSXRUAMSA-N	0	1	486.590	3.388	1	0		JGAFMN
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)ccc1O	ZINC000026827616	563036101	/nfs/dbraw/zinc/03/61/01/563036101.db2.gz	PAUXKMKAYVZHIA-KNQAVFIVSA-N	0	1	470.547	3.099	1	0		JGAFMN
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@H]1CCC[NH2+]1)OC(=O)CCCCC	ZINC000027408757	563043422	/nfs/dbraw/zinc/04/34/22/563043422.db2.gz	OYABDMGSEYEQDF-QZTJIDSGSA-N	0	1	451.497	3.488	1	0		JGAFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1	ZINC000027638072	563047923	/nfs/dbraw/zinc/04/79/23/563047923.db2.gz	XRZTZWCPHAJWJQ-JYFHCDHNSA-N	0	1	497.599	3.025	1	0		JGAFMN
COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3[nH+]c4c(cc3C)CCCN4)C2=O)cn1	ZINC000028372304	563062347	/nfs/dbraw/zinc/06/23/47/563062347.db2.gz	MFFQEYPRYVTOOB-FQEVSTJZSA-N	0	1	453.543	3.038	1	0		JGAFMN
O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nn[nH]n1	ZINC000028523351	563066816	/nfs/dbraw/zinc/06/68/16/563066816.db2.gz	SAUCOGITCIJPAS-UHFFFAOYSA-N	0	1	465.819	3.143	1	0		JGAFMN
O=C(NC1CCN(Cc2ccccn2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1	ZINC000028895368	563085604	/nfs/dbraw/zinc/08/56/04/563085604.db2.gz	FLELMKFYZJPMHL-VWLOTQADSA-N	0	1	478.618	3.169	1	0		JGAFMN
O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)nc2)C(=O)N1	ZINC000028960834	563088929	/nfs/dbraw/zinc/08/89/29/563088929.db2.gz	VQQQRTMSDPVBAF-UHFFFAOYSA-N	0	1	486.463	3.261	1	0		JGAFMN
Cc1nc(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c(Cl)n1C	ZINC000029040927	563091528	/nfs/dbraw/zinc/09/15/28/563091528.db2.gz	DNHLOFVZTCJBGL-UHFFFAOYSA-N	0	1	481.988	3.413	1	0		JGAFMN
Cc1nn(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)cc1Cl	ZINC000029040961	563091588	/nfs/dbraw/zinc/09/15/88/563091588.db2.gz	CEOXTUVGTVHTPZ-UHFFFAOYSA-N	0	1	467.961	3.334	1	0		JGAFMN
CC(=O)c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	ZINC000029128781	563096504	/nfs/dbraw/zinc/09/65/04/563096504.db2.gz	UWKJBHGCJWYBBF-UHFFFAOYSA-N	0	1	486.575	3.487	1	0		JGAFMN
CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@H]3[C@H]2c2ccccc2)CC1	ZINC000034588907	563113968	/nfs/dbraw/zinc/11/39/68/563113968.db2.gz	GAVLJSKMZGEFOA-PHWXZADTSA-N	0	1	478.662	3.165	1	0		JGAFMN
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1	ZINC000036248222	563124979	/nfs/dbraw/zinc/12/49/79/563124979.db2.gz	OAXYCEUSIUEZRW-DEOSSOPVSA-N	0	1	470.658	3.285	1	0	in-vitro	JGAFMN
O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	ZINC000040934377	563157483	/nfs/dbraw/zinc/15/74/83/563157483.db2.gz	DQUJBNUUSJXMAB-YRXWBPOGSA-N	0	1	494.202	3.195	1	0		JGAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	ZINC000040980320	563162434	/nfs/dbraw/zinc/16/24/34/563162434.db2.gz	XPIKZGSOZVTAGC-WVQWTBLQSA-N	0	1	477.609	3.050	1	0		JGAFMN
CN1CCN(Cc2cccc(Nc3nccc(-c4ccc(NS(C)(=O)=O)cc4)n3)c2)CC1	ZINC000049020469	563197620	/nfs/dbraw/zinc/19/76/20/563197620.db2.gz	FACHOPIRQYUOES-UHFFFAOYSA-N	0	1	452.584	3.006	1	0		JGAFMN
Cc1cc(CN2CCN(c3c4nc(-c5ccc(OCCO)cc5)[nH]c4ncc3Cl)CC2)no1	ZINC000049089364	563201868	/nfs/dbraw/zinc/20/18/68/563201868.db2.gz	JRZOYDCGHBZCQE-UHFFFAOYSA-N	0	1	468.945	3.268	1	0		JGAFMN
OCCN1CCN(c2ccc(Nc3ncc4ncn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1	ZINC000053184763	563205183	/nfs/dbraw/zinc/20/51/83/563205183.db2.gz	QMQPMPDJBZTFMR-UHFFFAOYSA-N	0	1	465.508	3.011	1	0		JGAFMN
CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)OC1	ZINC000003923168	581094131	/nfs/dbraw/zinc/09/41/31/581094131.db2.gz	YEQUJOKCSZTBFS-UHFFFAOYSA-N	0	1	452.486	3.188	1	0	in-vivo	JGAFMN
COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1OC	ZINC000002928145	194172299	/nfs/dbraw/zinc/17/22/99/194172299.db2.gz	NEKLFBZQEZIIAW-UHFFFAOYSA-N	0	1	455.330	3.176	1	0		JGAFMN
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CC[NH+](CC2CCCCC2)CC1	ZINC000003789993	562928142	/nfs/dbraw/zinc/92/81/42/562928142.db2.gz	CCDQSDMAALCDMU-UHFFFAOYSA-N	0	1	466.586	3.081	1	0		JGAFMN
O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](CC5CCCC5)CC4)cc3cc-2[n-]1	ZINC000003809129	562928682	/nfs/dbraw/zinc/92/86/82/562928682.db2.gz	MAOLLHOXGKKHJC-UHFFFAOYSA-N	0	1	476.585	3.230	1	0		JGAFMN
O=C([O-])C[C@H](Cc1cc(OCCc2ccc3c([nH+]2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2	ZINC000003820798	562929350	/nfs/dbraw/zinc/92/93/50/562929350.db2.gz	CTHYLBXDQVAGEJ-KRWDZBQOSA-N	0	1	450.495	3.314	1	0		JGAFMN
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@H]3CCc4cc(O)ccc4C3)n2)CC1	ZINC000013492554	562969759	/nfs/dbraw/zinc/96/97/59/562969759.db2.gz	KBOJOJGGAJJXER-QHCPKHFHSA-N	0	1	473.625	3.343	1	0		JGAFMN
COc1ccccc1N1CCN(CCCNC(=O)c2cccc(I)c2)CC1	ZINC000013526194	562971524	/nfs/dbraw/zinc/97/15/24/562971524.db2.gz	BXDRNJJKCXNAGV-UHFFFAOYSA-N	0	1	479.362	3.242	1	0		JGAFMN
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O	ZINC000013641693	562980281	/nfs/dbraw/zinc/98/02/81/562980281.db2.gz	PBSZUBKCQUPZFE-UHFFFAOYSA-N	0	1	461.570	3.308	1	0		JGAFMN
CC(C)n1c2ccccc2n(C(=O)NCCN2CCN(CCCOc3ccc(F)cc3)CC2)c1=O	ZINC000022939336	563019391	/nfs/dbraw/zinc/01/93/91/563019391.db2.gz	IFCNDOCGRVPNIK-UHFFFAOYSA-N	0	1	483.588	3.167	1	0		JGAFMN
COc1cccc(OC)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1	ZINC000025969419	563020650	/nfs/dbraw/zinc/02/06/50/563020650.db2.gz	QMYNMXXHXAJNEI-HOFKKMOUSA-N	0	1	487.600	3.470	1	0		JGAFMN
NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1	ZINC000026276259	563025274	/nfs/dbraw/zinc/02/52/74/563025274.db2.gz	RNCGBSMCIDJURD-XMMPIXPASA-N	0	1	456.590	3.193	1	0		JGAFMN
CC(=O)OCCN(CCCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1	ZINC000026385652	563026956	/nfs/dbraw/zinc/02/69/56/563026956.db2.gz	HNBJSZSXOYOBNI-UHFFFAOYSA-N	0	1	471.554	3.094	1	0		JGAFMN
CN1CCN(Cc2cccc(C(=O)OCN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c2)CC1	ZINC000026509085	563029550	/nfs/dbraw/zinc/02/95/50/563029550.db2.gz	XYLNFGFPRCTKAN-UHFFFAOYSA-N	0	1	498.583	3.044	1	0		JGAFMN
COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@@]2(C1)OCCN[C@H]2c1ccc(F)cc1	ZINC000026568430	563029722	/nfs/dbraw/zinc/02/97/22/563029722.db2.gz	RKQVTHFZZOFIFL-UPKQVVFYSA-N	0	1	493.461	3.433	1	0		JGAFMN
COc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2	ZINC000026825352	563035988	/nfs/dbraw/zinc/03/59/88/563035988.db2.gz	NHHCBWWHZWJCEY-GOSISDBHSA-N	0	1	468.550	3.108	1	0		JGAFMN
COc1ccc(-c2nc(C(=O)N3CCN[C@@H](CCO)C3)sc2-c2ccc(OC)cc2)cc1	ZINC000028218375	563057822	/nfs/dbraw/zinc/05/78/22/563057822.db2.gz	XANNQBWBSMQMDH-SFHVURJKSA-N	0	1	453.564	3.291	1	0		JGAFMN
COc1ccc(NCc2cncnc2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000028524932	563067390	/nfs/dbraw/zinc/06/73/90/563067390.db2.gz	TXMNJORWSRBZPA-UHFFFAOYSA-N	0	1	475.549	3.220	1	0		JGAFMN
COc1ccc(NCc2cncn2C)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000028526309	563067900	/nfs/dbraw/zinc/06/79/00/563067900.db2.gz	WANRDDNBDWTNAM-UHFFFAOYSA-N	0	1	477.565	3.164	1	0		JGAFMN
Nc1nc(N)c2c(cccc2OCC2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1	ZINC000028971826	563089702	/nfs/dbraw/zinc/08/97/02/563089702.db2.gz	BUPTYHGCSZASLW-UHFFFAOYSA-N	0	1	463.563	3.427	1	0		JGAFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1Cc2ccccc2C1	ZINC000029062691	563093999	/nfs/dbraw/zinc/09/39/99/563093999.db2.gz	DDWRUPXWANOFLU-VMPREFPWSA-N	0	1	497.639	3.364	1	0	in-vivo	JGAFMN
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2c(-c3nccs3)cc[nH]c1-2	ZINC000033820010	563110966	/nfs/dbraw/zinc/11/09/66/563110966.db2.gz	BQLATTLKVFNXGN-OAHLLOKOSA-N	0	1	459.531	3.242	1	0		JGAFMN
CCCCn1c2nc3n(c2c(=O)n(CCCC)c1=O)c(=O)c(CCC)c(O)n3Cc1ccccc1	ZINC000034090868	563112086	/nfs/dbraw/zinc/11/20/86/563112086.db2.gz	AKDJOAUVTWBHAI-UHFFFAOYSA-N	0	1	479.581	3.279	1	0		JGAFMN
COc1c(N2C[C@H]3[C@H](C2)CCC[N@@H+]3C)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000040743381	563147656	/nfs/dbraw/zinc/14/76/56/563147656.db2.gz	VFRFLHZIVFPKAP-XOBRGWDASA-N	0	1	467.497	3.073	1	0		JGAFMN
COc1c(N2C[C@H]3[C@H](C2)CCC[N@H+]3C)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000040743381	563147657	/nfs/dbraw/zinc/14/76/57/563147657.db2.gz	VFRFLHZIVFPKAP-XOBRGWDASA-N	0	1	467.497	3.073	1	0		JGAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2cccs2)CC1	ZINC000040934225	563157334	/nfs/dbraw/zinc/15/73/34/563157334.db2.gz	MRBWAXKYXVECAC-UHFFFAOYSA-N	0	1	451.976	3.291	1	0		JGAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040980214	563162425	/nfs/dbraw/zinc/16/24/25/563162425.db2.gz	MJSWUYVQRQFXAK-PUZWTLIVSA-N	0	1	463.582	3.025	1	0		JGAFMN
Cc1ccsc1CN1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1	ZINC000042878797	563163206	/nfs/dbraw/zinc/16/32/06/563163206.db2.gz	AMQSWEIRCMESMG-SFHVURJKSA-N	0	1	456.547	3.135	1	0		JGAFMN
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc(C)n[nH]3)cn2)o1)C1CCCCC1	ZINC000045291060	563184952	/nfs/dbraw/zinc/18/49/52/563184952.db2.gz	UPGFJKGFPNNDAA-QFIPXVFZSA-N	0	1	451.527	3.377	1	0		JGAFMN
CN1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1	ZINC000045358825	563192757	/nfs/dbraw/zinc/19/27/57/563192757.db2.gz	XWOJXDKXEJJHCO-UHFFFAOYSA-N	0	1	451.329	3.442	1	0		JGAFMN
CC(=O)Nc1ccc(C)c(C(=O)Nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2)c1	ZINC000053050652	563204979	/nfs/dbraw/zinc/20/49/79/563204979.db2.gz	CAUQFXUMOJTTIX-UHFFFAOYSA-N	0	1	459.554	3.491	1	0		JGAFMN
CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1	ZINC000058563960	563207428	/nfs/dbraw/zinc/20/74/28/563207428.db2.gz	VQIBSZYZJIEVJB-UHFFFAOYSA-N	0	1	459.550	3.233	1	0		JGAFMN
OC[C@H]1O[C@@H](c2nc3cc(-c4nc(-c5ccc(Br)cc5)no4)ccc3[nH]2)C[C@@H]1O	ZINC000061906979	563210571	/nfs/dbraw/zinc/21/05/71/563210571.db2.gz	RFTYDJHQCNTARD-GVDBMIGSSA-N	0	1	457.284	3.226	3	0		JGAFMN
CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1	ZINC000013703864	562984668	/nfs/dbraw/zinc/98/46/68/562984668.db2.gz	TYHOTEDHXUXEPY-UHFFFAOYSA-N	0	1	464.676	3.389	1	0		JGAFMN
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)N(C)CC(C)C)cc1	ZINC000013746927	562988290	/nfs/dbraw/zinc/98/82/90/562988290.db2.gz	DNLZLJDBUZCWIJ-KSNOWIBYSA-N	0	1	468.550	3.380	1	0		JGAFMN
COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc43)CC2)cc1N1CCN(C)CC1	ZINC000013806248	562995229	/nfs/dbraw/zinc/99/52/29/562995229.db2.gz	BWSZPXLKWNGQFZ-UHFFFAOYSA-N	0	1	490.608	3.439	1	0		JGAFMN
CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(CNC(=O)C[C@@H]2CCC[NH2+]2)cc1	ZINC000014974819	563010128	/nfs/dbraw/zinc/01/01/28/563010128.db2.gz	NZARGXNGHFPICY-INIZCTEOSA-N	0	1	497.983	3.316	1	0		JGAFMN
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@H]1CO2	ZINC000026655841	563032391	/nfs/dbraw/zinc/03/23/91/563032391.db2.gz	AQDOXXILINNVJB-ATIYNZHBSA-N	0	1	461.562	3.073	1	0		JGAFMN
COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c(OC)c1	ZINC000026821109	563035673	/nfs/dbraw/zinc/03/56/73/563035673.db2.gz	NVONZDIGDZLDEV-URXFXBBRSA-N	0	1	486.590	3.388	1	0		JGAFMN
CN(Cc1ccc(Br)cc1F)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000028572371	563071300	/nfs/dbraw/zinc/07/13/00/563071300.db2.gz	IDPAIVFIHZFMIL-LJQANCHMSA-N	0	1	455.278	3.478	1	0		JGAFMN
O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c-3n[nH]c2-c2ccno2)C(=O)O1)c1cccnc1	ZINC000028949361	563086841	/nfs/dbraw/zinc/08/68/41/563086841.db2.gz	NLTMKEZTBUXDCU-SFHVURJKSA-N	0	1	470.489	3.371	1	0		JGAFMN
Cc1c(Cl)cnn1CCNc1cc[nH]c(=O)c1-c1nc2c(cc(N3CCOCC3)cc2C)[nH]1	ZINC000029040963	563091538	/nfs/dbraw/zinc/09/15/38/563091538.db2.gz	WMYLLNRTTFMLHY-UHFFFAOYSA-N	0	1	467.961	3.334	1	0		JGAFMN
COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2	ZINC000029128629	563096440	/nfs/dbraw/zinc/09/64/40/563096440.db2.gz	WDUGRIUDFIWVLZ-UHFFFAOYSA-N	0	1	474.564	3.293	1	0		JGAFMN
O=C(NC1CCN([C@H]2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1	ZINC000036351761	563127080	/nfs/dbraw/zinc/12/70/80/563127080.db2.gz	ZZUJEMNDSKZYLV-IBGZPJMESA-N	0	1	463.465	3.248	1	0		JGAFMN
Cc1nnc(SCC(=O)Nc2ccc(CN3CCN(C)CC3)cc2C)n1-c1ccccc1	ZINC000038151349	563132359	/nfs/dbraw/zinc/13/23/59/563132359.db2.gz	NCUOTEHZEQAFPV-UHFFFAOYSA-N	0	1	450.612	3.362	1	0		JGAFMN
CNC(=O)c1cccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	ZINC000040860647	563149938	/nfs/dbraw/zinc/14/99/38/563149938.db2.gz	SKDJYBDSINXHGF-VWLOTQADSA-N	0	1	498.421	3.395	1	0		JGAFMN
CCN1C(=O)N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O	ZINC000040940105	563158883	/nfs/dbraw/zinc/15/88/83/563158883.db2.gz	KEVJBBXIIAWSNU-MHZLTWQESA-N	0	1	498.627	3.397	1	0		JGAFMN
CC(C)C[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)OCc1ccccc1	ZINC000045348332	563191425	/nfs/dbraw/zinc/19/14/25/563191425.db2.gz	XOHQJXGZBRWUFH-KRWDZBQOSA-N	0	1	470.961	3.249	1	0		JGAFMN
CN1CCN(c2ccc(NC(=O)c3c(=O)[nH]ccc3NC[C@@H](O)c3cccc(Cl)c3)cc2)CC1	ZINC000059031278	563208719	/nfs/dbraw/zinc/20/87/19/563208719.db2.gz	TUKPPSIVXDZORW-JOCHJYFZSA-N	0	1	481.984	3.178	1	0		JGAFMN
CC[C@@H](O)c1cc(=O)c2c(O)c3c(cc2o1)O[C@@](C)(CCc1ccc(N)c(CCOC)c1)[C@H](O)C3	ZINC000085593546	560065133	/nfs/dbraw/zinc/06/51/33/560065133.db2.gz	BNSQCPNBHUAJHA-BRBPODBZSA-N	0	1	483.561	3.400	1	0	biogenic,in-vitro	JGAFMN
CC(C)C[NH+]1CCC(n2nnnc2CCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000003809131	562928701	/nfs/dbraw/zinc/92/87/01/562928701.db2.gz	HBQKKFACQRPHGJ-UHFFFAOYSA-N	0	1	464.574	3.086	1	0		JGAFMN
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)N4CCN(C5CCCCC5)CC4)c3C2=O)CC1	ZINC000006577324	562937670	/nfs/dbraw/zinc/93/76/70/562937670.db2.gz	CQUKOBWOXWKPER-UHFFFAOYSA-N	0	1	482.625	3.354	3	0		JGAFMN
C[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1	ZINC000006718722	562938277	/nfs/dbraw/zinc/93/82/77/562938277.db2.gz	CAQRLZFEWBTCCO-GOSISDBHSA-N	0	1	458.566	3.060	1	0		JGAFMN
COC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1	ZINC000012478554	562960201	/nfs/dbraw/zinc/96/02/01/562960201.db2.gz	IIBPMTCQBYUKSJ-FQEVSTJZSA-N	0	1	450.507	3.238	3	0		JGAFMN
Nc1cc(C2=NO[C@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1Cl	ZINC000013489889	562969025	/nfs/dbraw/zinc/96/90/25/562969025.db2.gz	JNASBJFBNVLJII-FQEVSTJZSA-N	0	1	470.938	3.368	1	0		JGAFMN
O=C(N[C@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc21	ZINC000013539233	562972988	/nfs/dbraw/zinc/97/29/88/562972988.db2.gz	WTFRNKCJUFILJI-QHCPKHFHSA-N	0	1	479.028	3.363	1	0		JGAFMN
CC(C)(O)[C@H]1Cc2c(cc3occ(-c4ccc5c(c4O)C[C@@H](C(C)(C)O)O5)c(=O)c3c2O)O1	ZINC000013864658	563003988	/nfs/dbraw/zinc/00/39/88/563003988.db2.gz	BVFVJUGNDWHJBT-RBUKOAKNSA-N	0	1	454.475	3.020	1	0		JGAFMN
CC(C)(O)[C@@H]1Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@@H](C(C)(C)O)O5)c2O)O1	ZINC000013864660	563004066	/nfs/dbraw/zinc/00/40/66/563004066.db2.gz	BVFVJUGNDWHJBT-OALUTQOASA-N	0	1	454.475	3.020	1	0		JGAFMN
C[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1	ZINC000014951642	563007227	/nfs/dbraw/zinc/00/72/27/563007227.db2.gz	CAQRLZFEWBTCCO-SFHVURJKSA-N	0	1	458.566	3.060	1	0		JGAFMN
CN[C@@H](N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1	ZINC000019332374	563014894	/nfs/dbraw/zinc/01/48/94/563014894.db2.gz	OCIMTGNIBJZERZ-IZZNHLLZSA-N	0	1	494.661	3.309	1	0		JGAFMN
CC[C@@H](C)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)CC1	ZINC000020239657	563015866	/nfs/dbraw/zinc/01/58/66/563015866.db2.gz	OYGCTOOVQVTTTR-LKGOPFMKSA-N	0	1	490.626	3.090	3	0		JGAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c(OC)c1	ZINC000026821104	563035665	/nfs/dbraw/zinc/03/56/65/563035665.db2.gz	NVONZDIGDZLDEV-QPPBQGQZSA-N	0	1	486.590	3.388	1	0		JGAFMN
COc1c(N2C[C@@H]3CCC[N@H+](C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000028393371	563063657	/nfs/dbraw/zinc/06/36/57/563063657.db2.gz	VFRFLHZIVFPKAP-VBKZILBWSA-N	0	1	467.497	3.073	1	0		JGAFMN
COc1c(N2C[C@@H]3CCC[N@@H+](C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000028393371	563063658	/nfs/dbraw/zinc/06/36/58/563063658.db2.gz	VFRFLHZIVFPKAP-VBKZILBWSA-N	0	1	467.497	3.073	1	0		JGAFMN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCN1CC=C(c2c[nH]c3ccccc32)CC1	ZINC000028529480	563068405	/nfs/dbraw/zinc/06/84/05/563068405.db2.gz	MVDIHPTYPOOXGQ-FIXSFTCYSA-N	0	1	467.639	3.099	1	0		JGAFMN
CC(C)(C)c1nc(N2CCN(CCCCn3ccc(O)cc3=O)CC2)cc(C(F)(F)F)n1	ZINC000028572198	563071269	/nfs/dbraw/zinc/07/12/69/563071269.db2.gz	OUPQTELARLPZBM-UHFFFAOYSA-N	0	1	453.509	3.263	1	0		JGAFMN
O=C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CCN1	ZINC000028817176	563079742	/nfs/dbraw/zinc/07/97/42/563079742.db2.gz	BOURCKXZYDOVSP-UHFFFAOYSA-N	0	1	484.539	3.332	1	0		JGAFMN
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C(C)C)cn4)cc[nH]c3=O)nc21	ZINC000029040919	563091451	/nfs/dbraw/zinc/09/14/51/563091451.db2.gz	UGNWYKNPWHBPKN-UHFFFAOYSA-N	0	1	461.570	3.495	1	0		JGAFMN
CCN(CC)[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)CO[C@@H]21)OCO3	ZINC000031841841	563108587	/nfs/dbraw/zinc/10/85/87/563108587.db2.gz	CAGLTUXQQJGLCS-WBJOIXBTSA-N	0	1	455.507	3.251	1	0		JGAFMN
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(C)CC[C@]314	ZINC000036221555	563124416	/nfs/dbraw/zinc/12/44/16/563124416.db2.gz	DXMFOUDANJICCW-BSUKXFEISA-N	0	1	458.558	3.194	1	0		JGAFMN
O=C(Nc1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1)c1ccc(Br)o1	ZINC000036386621	563128921	/nfs/dbraw/zinc/12/89/21/563128921.db2.gz	CUPHOWNUIFOMAS-UHFFFAOYSA-N	0	1	462.344	3.231	3	0		JGAFMN
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)CNCc4ccccc4)ccc3CC[C@H]2O)cc1	ZINC000040952723	563160133	/nfs/dbraw/zinc/16/01/33/563160133.db2.gz	VILRDISLOLJDKK-XNMGPUDCSA-N	0	1	493.629	3.304	1	0		JGAFMN
COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1	ZINC000043105085	563167204	/nfs/dbraw/zinc/16/72/04/563167204.db2.gz	NYKKCFFCPZTCGP-UHFFFAOYSA-N	0	1	491.629	3.061	1	0		JGAFMN
COc1ccc2nc(-c3cc(-c4ccc(NC(=O)CN5CCOCC5)cc4)cnc3N)[nH]c2c1	ZINC000045196258	563177857	/nfs/dbraw/zinc/17/78/57/563177857.db2.gz	OOSCAMVXKQWKKK-UHFFFAOYSA-N	0	1	458.522	3.153	1	0		JGAFMN
Nc1nccc(-c2ccc3[nH]c([C@H]4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)nc3c2)n1	ZINC000049069880	563201152	/nfs/dbraw/zinc/20/11/52/563201152.db2.gz	PMGOPQPJDMOMKL-HXUWFJFHSA-N	0	1	484.560	3.226	1	0		JGAFMN
COCCc1cc([C@@H]2CC[C@@]3(O)Cc4c(O)c5c(cc4O[C@@]3(C)C2)oc(CO)cc5=O)ccc1N	ZINC000085593531	560065196	/nfs/dbraw/zinc/06/51/96/560065196.db2.gz	RPUPPTHPJHBQKW-FBYAJWIBSA-N	0	1	481.545	3.154	1	0	biogenic,in-vitro	JGAFMN
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@@H]3CC)c21	ZINC000002459241	562925480	/nfs/dbraw/zinc/92/54/80/562925480.db2.gz	QATBWONTRXXCBE-KRWDZBQOSA-N	0	1	472.449	3.291	3	0		JGAFMN
CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1	ZINC000003962673	562931057	/nfs/dbraw/zinc/93/10/57/562931057.db2.gz	KGHOAUPVYIZJSU-UHFFFAOYSA-N	0	1	471.608	3.186	1	0		JGAFMN
Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)O2	ZINC000006530944	562937489	/nfs/dbraw/zinc/93/74/89/562937489.db2.gz	WIJAIGBXTRXSJU-QHCPKHFHSA-N	0	1	471.001	3.375	3	0		JGAFMN
CN=C1Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3cccc1c23	ZINC000013450249	562964632	/nfs/dbraw/zinc/96/46/32/562964632.db2.gz	DGHIFDHPLWZQFN-UHFFFAOYSA-N	0	1	450.564	3.108	1	0		JGAFMN
NC(=[NH2+])c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1	ZINC000013473936	562966525	/nfs/dbraw/zinc/96/65/25/562966525.db2.gz	AIKZCPCLXWGIAG-RBBKRZOGSA-N	0	1	458.603	3.134	1	0		JGAFMN
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@@H]3CCc4ccc(O)cc4C3)n2)CC1	ZINC000013492555	562969782	/nfs/dbraw/zinc/96/97/82/562969782.db2.gz	HZAGOCHLMUSDKE-HSZRJFAPSA-N	0	1	473.625	3.343	1	0		JGAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1	ZINC000013679088	562983956	/nfs/dbraw/zinc/98/39/56/562983956.db2.gz	XACDTORTLZTQDA-UHFFFAOYSA-N	0	1	460.538	3.112	1	0		JGAFMN
CCCN(C)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1	ZINC000013760912	562989712	/nfs/dbraw/zinc/98/97/12/562989712.db2.gz	BHWBLIBWKKBWQB-SDUSCBPUSA-N	0	1	452.551	3.340	1	0		JGAFMN
CCCN(C)C(=O)C[N@H+]1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1	ZINC000013760916	562989729	/nfs/dbraw/zinc/98/97/29/562989729.db2.gz	DNIGUSWIAUIEJP-SDUSCBPUSA-N	0	1	470.566	3.422	1	0		JGAFMN
COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCCC4)CC1	ZINC000013761030	562989796	/nfs/dbraw/zinc/98/97/96/562989796.db2.gz	DZOIGSPMCOMTEW-UHFFFAOYSA-N	0	1	485.679	3.364	1	0		JGAFMN
CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1	ZINC000014954877	563007315	/nfs/dbraw/zinc/00/73/15/563007315.db2.gz	PMKNWNBABNJCEO-UHFFFAOYSA-N	0	1	462.579	3.319	1	0		JGAFMN
O=C([O-])c1c(NS(=O)(=O)c2ccccc2C(=O)NCC[NH+]2CCCCC2)ccc2c1CCCC2	ZINC000014964803	563008914	/nfs/dbraw/zinc/00/89/14/563008914.db2.gz	XRDHEAXJZUCXTL-UHFFFAOYSA-N	0	1	485.606	3.280	1	0		JGAFMN
Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)cc2nc(-c3ccco3)nn21	ZINC000022932263	563018416	/nfs/dbraw/zinc/01/84/16/563018416.db2.gz	PBCJOWCRGLEVGM-QFBILLFUSA-N	0	1	494.550	3.253	1	0		JGAFMN
COc1ccc([S@@](=O)c2ccc([C@@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000026380089	563026629	/nfs/dbraw/zinc/02/66/29/563026629.db2.gz	JDMLRAOKSMUFSO-NRUKRWIHSA-N	0	1	455.624	3.339	1	0		JGAFMN
COc1ccc([S@](=O)c2ccc([C@@H](C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1	ZINC000026380092	563026637	/nfs/dbraw/zinc/02/66/37/563026637.db2.gz	JDMLRAOKSMUFSO-BNHRFMORSA-N	0	1	455.624	3.339	1	0		JGAFMN
COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC	ZINC000026822196	563035745	/nfs/dbraw/zinc/03/57/45/563035745.db2.gz	PCYFGGBXPASOJI-REWPJTCUSA-N	0	1	486.590	3.388	1	0		JGAFMN
COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1	ZINC000026825881	563035976	/nfs/dbraw/zinc/03/59/76/563035976.db2.gz	VSZCPPJUXDZYLB-XUZZJYLKSA-N	0	1	456.564	3.379	1	0		JGAFMN
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2c(=O)c3ccccc3n(CC)c2=O)CC1	ZINC000027987517	563053817	/nfs/dbraw/zinc/05/38/17/563053817.db2.gz	XIKMFMGTXBIMCC-UHFFFAOYSA-N	0	1	492.620	3.107	1	0		JGAFMN
CCC(=O)N(c1ccccc1)C1(COC(C)=O)CCN(CCN2C(=O)c3ccccc3C2=O)CC1	ZINC000028093034	563055785	/nfs/dbraw/zinc/05/57/85/563055785.db2.gz	MJPDBQYVBCRVGG-UHFFFAOYSA-N	0	1	477.561	3.124	1	0		JGAFMN
C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCCCC4)cn1c32	ZINC000028467530	563065016	/nfs/dbraw/zinc/06/50/16/563065016.db2.gz	SZNAVXMTQBFNLG-KRWDZBQOSA-N	0	1	471.573	3.252	1	0		JGAFMN
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1c[nH]cn1	ZINC000028526104	563067792	/nfs/dbraw/zinc/06/77/92/563067792.db2.gz	FHPVJZFHHRUENR-UHFFFAOYSA-N	0	1	468.945	3.193	1	0		JGAFMN
Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1	ZINC000028569176	563070285	/nfs/dbraw/zinc/07/02/85/563070285.db2.gz	NZIPBDPDZPUDLD-UHFFFAOYSA-N	0	1	452.525	3.260	1	0		JGAFMN
CCOc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1	ZINC000028569167	563070305	/nfs/dbraw/zinc/07/03/05/563070305.db2.gz	FOKZOGSWMCKMLR-UHFFFAOYSA-N	0	1	482.551	3.351	1	0		JGAFMN
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)c(CC(=O)NCc3ccc(N)[nH+]c3C)c2O)cc1F	ZINC000028570430	563070644	/nfs/dbraw/zinc/07/06/44/563070644.db2.gz	ODXUVRRNQXSLSK-UHFFFAOYSA-N	0	1	472.542	3.093	1	0		JGAFMN
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Cl)cc[nH]c3=O)nc21	ZINC000029040905	563091462	/nfs/dbraw/zinc/09/14/62/563091462.db2.gz	GLISBSFAODYFPL-UHFFFAOYSA-N	0	1	467.961	3.105	1	0		JGAFMN
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc21	ZINC000029040943	563091477	/nfs/dbraw/zinc/09/14/77/563091477.db2.gz	XPPPFLDICCXGSJ-UHFFFAOYSA-N	0	1	453.934	3.025	1	0		JGAFMN
CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@H]3[C@@H]2c2ccccc2)CC1	ZINC000029254919	563099678	/nfs/dbraw/zinc/09/96/78/563099678.db2.gz	GAVLJSKMZGEFOA-JEHOKHLTSA-N	0	1	478.662	3.165	1	0		JGAFMN
Cc1noc(C)c1-c1cc[nH]c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cnc1-2	ZINC000033820017	563111003	/nfs/dbraw/zinc/11/10/03/563111003.db2.gz	WPAUOGLPADBHFO-OAHLLOKOSA-N	0	1	471.517	3.391	1	0		JGAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1	ZINC000040424448	563142873	/nfs/dbraw/zinc/14/28/73/563142873.db2.gz	NZIVADKFVXKLKM-NLSFWIRASA-N	0	1	466.607	3.363	1	0		JGAFMN
COc1ccc2c(=O)cc(C(=O)NCC[C@H]3CCCN3Cc3ccc4c(c3)OCO4)oc2c1	ZINC000040575293	563146362	/nfs/dbraw/zinc/14/63/62/563146362.db2.gz	LTRQPJOPPZBLHL-QGZVFWFLSA-N	0	1	450.491	3.315	1	0		JGAFMN
CCN1C(=O)N(C[C@H](O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O	ZINC000040940103	563158873	/nfs/dbraw/zinc/15/88/73/563158873.db2.gz	KEVJBBXIIAWSNU-HHHXNRCGSA-N	0	1	498.627	3.397	1	0		JGAFMN
CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000040950963	563159564	/nfs/dbraw/zinc/15/95/64/563159564.db2.gz	MWBLVINYKQGTQU-UHFFFAOYSA-N	0	1	495.711	3.270	1	0		JGAFMN
O[C@@](Cn1cncn1)(CN1CCN(CCCCCOc2ccccc2)CC1)c1ccc(F)cc1F	ZINC000045288266	563184367	/nfs/dbraw/zinc/18/43/67/563184367.db2.gz	YABYEEGNQFFNNY-AREMUKBSSA-N	0	1	485.579	3.311	1	0		JGAFMN
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c21	ZINC000003654973	194351529	/nfs/dbraw/zinc/35/15/29/194351529.db2.gz	LYHTWAKYYOOXEY-UHFFFAOYSA-N	0	1	492.439	3.301	1	0		JGAFMN
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(N)=O)c1Cl	ZINC000013560314	562975358	/nfs/dbraw/zinc/97/53/58/562975358.db2.gz	TVEFLKDPDJKZTG-UHFFFAOYSA-N	0	1	468.944	3.467	1	0		JGAFMN
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C	ZINC000013581852	562975916	/nfs/dbraw/zinc/97/59/16/562975916.db2.gz	PMBQJHSGBORKGP-CTZQYXLCSA-N	0	1	482.669	3.186	1	0		JGAFMN
O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)[C@H]1OC(=O)CC12CCCC2	ZINC000013650170	562981192	/nfs/dbraw/zinc/98/11/92/562981192.db2.gz	OKYUOPQSBVIWPC-OAQYLSRUSA-N	0	1	456.612	3.191	1	0		JGAFMN
Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cc1	ZINC000013703840	562984705	/nfs/dbraw/zinc/98/47/05/562984705.db2.gz	JONFWGAWADRHQO-UHFFFAOYSA-N	0	1	470.639	3.224	1	0		JGAFMN
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)NC1CC[NH+](Cc2ccccc2)CC1	ZINC000013725942	562984768	/nfs/dbraw/zinc/98/47/68/562984768.db2.gz	WKKWQBRPKVDRTP-UHFFFAOYSA-N	0	1	459.550	3.344	1	0		JGAFMN
CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1	ZINC000013780840	562991974	/nfs/dbraw/zinc/99/19/74/562991974.db2.gz	OQSSNFYWAFZEHG-LADGPHEKSA-N	0	1	491.076	3.354	1	0		JGAFMN
Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCCO)OCO3)c1Cl	ZINC000013815823	562996453	/nfs/dbraw/zinc/99/64/53/562996453.db2.gz	MMTIZYVOCQLCBI-UHFFFAOYSA-N	0	1	499.954	3.405	1	0		JGAFMN
COc1cc(-c2c[nH]c(=O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cc(OC)c1OC	ZINC000022935296	563018939	/nfs/dbraw/zinc/01/89/39/563018939.db2.gz	GCTVEPIZCFEIEW-UHFFFAOYSA-N	0	1	492.576	3.067	1	0		JGAFMN
CN(C)C(=O)[C@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	ZINC000022939243	563019370	/nfs/dbraw/zinc/01/93/70/563019370.db2.gz	REKUVDSCKYARIH-SANMLTNESA-N	0	1	471.609	3.128	1	0		JGAFMN
COc1ccc(Cc2c(N)nc(SCCN3CCN(Cc4ccccc4C)CC3)nc2N)cc1	ZINC000022941203	563019825	/nfs/dbraw/zinc/01/98/25/563019825.db2.gz	ZBRYDRLYJAJUSP-UHFFFAOYSA-N	0	1	478.666	3.459	1	0		JGAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1	ZINC000026825876	563035973	/nfs/dbraw/zinc/03/59/73/563035973.db2.gz	VSZCPPJUXDZYLB-ZJSXRUAMSA-N	0	1	456.564	3.379	1	0		JGAFMN
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000028866101	563083683	/nfs/dbraw/zinc/08/36/83/563083683.db2.gz	BFNRVMJMTPNWFK-UHFFFAOYSA-N	0	1	467.513	3.452	1	0		JGAFMN
Cc1cc(COc2ccc(C(=O)N[C@@H]3CC[NH2+]C[C@@H]3c3n[n-]c(=S)[nH]3)cc2)c2ccccc2n1	ZINC000028903237	563086368	/nfs/dbraw/zinc/08/63/68/563086368.db2.gz	MOMCZJRIDPUOBK-RBBKRZOGSA-N	0	1	474.590	3.405	1	0		JGAFMN
CCn1c(=O)cccc1N1CCN(C(=O)[C@@H]2C[C@@H]3c4cccc5[nH]c(Cl)c(c54)C[C@H]3N(C)C2)CC1	ZINC000029038700	563090967	/nfs/dbraw/zinc/09/09/67/563090967.db2.gz	YOSGAJFSIWFRCN-SFGWALBWSA-N	0	1	494.039	3.312	1	0		JGAFMN
Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCOCC4)c32)ccc1OCc1ccccn1	ZINC000029128661	563096432	/nfs/dbraw/zinc/09/64/32/563096432.db2.gz	GOWVVIDXCJWUFJ-UHFFFAOYSA-N	0	1	481.944	3.435	1	0		JGAFMN
O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1	ZINC000029250415	563099580	/nfs/dbraw/zinc/09/95/80/563099580.db2.gz	IFVHVXAOZIGOLZ-UHFFFAOYSA-N	0	1	469.589	3.124	1	0		JGAFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O	ZINC000034644465	563114448	/nfs/dbraw/zinc/11/44/48/563114448.db2.gz	KNVMNIVKKSUNLC-OZXSUGGESA-N	0	1	497.599	3.025	1	0	in-vivo	JGAFMN
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)N1CCC[C@@]21C(=O)OC	ZINC000036386485	563128800	/nfs/dbraw/zinc/12/88/00/563128800.db2.gz	SCGZTUASISKRRW-IFOBJOEFSA-N	0	1	466.509	3.185	3	0		JGAFMN
Cc1nc2c(=O)n(Cc3ccccc3)nc(CN3CCN(C)CC3)c2c2cc(-c3ccccc3)nn21	ZINC000036476806	563130417	/nfs/dbraw/zinc/13/04/17/563130417.db2.gz	DMGXATVYJKAVLP-UHFFFAOYSA-N	0	1	479.588	3.210	1	0		JGAFMN
CNC(=O)c1cccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	ZINC000040860645	563149944	/nfs/dbraw/zinc/14/99/44/563149944.db2.gz	SKDJYBDSINXHGF-RUZDIDTESA-N	0	1	498.421	3.395	1	0		JGAFMN
O[C@](Cn1cncn1)(CN1CCN(CCCCCOc2ccccc2)CC1)c1ccc(F)cc1F	ZINC000045288269	563184357	/nfs/dbraw/zinc/18/43/57/563184357.db2.gz	YABYEEGNQFFNNY-SANMLTNESA-N	0	1	485.579	3.311	1	0		JGAFMN
O[C@@](Cn1cncn1)(CN1CCN(CCCOc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F	ZINC000045300240	563185434	/nfs/dbraw/zinc/18/54/34/563185434.db2.gz	LKVIIFMPPHHJHH-XMMPIXPASA-N	0	1	491.970	3.184	1	0		JGAFMN
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCc3ccccn3)cc2)nc1	ZINC000045497158	563196018	/nfs/dbraw/zinc/19/60/18/563196018.db2.gz	RDIAAPLHKUNKKQ-UHFFFAOYSA-N	0	1	471.560	3.361	1	0		JGAFMN
COc1ccc(-c2nc3c(ncc(Br)c3N3CCN(Cc4nccn4C)CC3)[nH]2)cc1	ZINC000049115983	563202854	/nfs/dbraw/zinc/20/28/54/563202854.db2.gz	CLFPAGLHVAKYPT-UHFFFAOYSA-N	0	1	482.386	3.403	1	0		JGAFMN
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCOCC2)C1	ZINC000004078300	194375404	/nfs/dbraw/zinc/37/54/04/194375404.db2.gz	UFURVUSIFJQYLT-HXUWFJFHSA-N	0	1	461.006	3.354	3	0		JGAFMN
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@H]3CC)c21	ZINC000002459242	562925535	/nfs/dbraw/zinc/92/55/35/562925535.db2.gz	QATBWONTRXXCBE-QGZVFWFLSA-N	0	1	472.449	3.291	3	0		JGAFMN
CCCCNC(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746906	562988222	/nfs/dbraw/zinc/98/82/22/562988222.db2.gz	LKUAPKYGZSSJEK-WDJPJFJCSA-N	0	1	454.523	3.182	1	0		JGAFMN
COc1ccccc1N1CCN(CCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1	ZINC000013839381	563001631	/nfs/dbraw/zinc/00/16/31/563001631.db2.gz	HAOITGOWYBTNMV-UHFFFAOYSA-N	0	1	470.573	3.373	1	0		JGAFMN
CC(C)(O)[C@H]1Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@H](C(C)(C)O)O5)c2O)O1	ZINC000013864659	563004041	/nfs/dbraw/zinc/00/40/41/563004041.db2.gz	BVFVJUGNDWHJBT-RTBURBONSA-N	0	1	454.475	3.020	1	0		JGAFMN
NC(N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1	ZINC000019332369	563014852	/nfs/dbraw/zinc/01/48/52/563014852.db2.gz	DMUSEZGQWINXSL-DEOSSOPVSA-N	0	1	480.634	3.048	1	0		JGAFMN
Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O	ZINC000022935311	563018931	/nfs/dbraw/zinc/01/89/31/563018931.db2.gz	OQVUDTDBIBTLRU-UHFFFAOYSA-N	0	1	460.534	3.079	1	0		JGAFMN
COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c(OC)c1	ZINC000026821100	563035662	/nfs/dbraw/zinc/03/56/62/563035662.db2.gz	NVONZDIGDZLDEV-XUZZJYLKSA-N	0	1	486.590	3.388	1	0		JGAFMN
COc1ccc(C([NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c2ccc(OC)cc2)cc1	ZINC000026824866	563035842	/nfs/dbraw/zinc/03/58/42/563035842.db2.gz	NKXLKYUWDGYVFN-QHCPKHFHSA-N	0	1	472.563	3.194	1	0		JGAFMN
COc1ccc(C(C)([NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c2ccc(OC)cc2)cc1	ZINC000026824669	563035885	/nfs/dbraw/zinc/03/58/85/563035885.db2.gz	PBLFIWYLJNNORA-DEOSSOPVSA-N	0	1	486.590	3.368	1	0		JGAFMN
O=C(CCCCN1CCN(C[C@@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1	ZINC000028701601	563074396	/nfs/dbraw/zinc/07/43/96/563074396.db2.gz	HIVUNBLFDGOCBR-QFIPXVFZSA-N	0	1	450.558	3.337	1	0		JGAFMN
O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5ccccc5[nH]4)cc3)nc2)C(=O)N1	ZINC000028960777	563088988	/nfs/dbraw/zinc/08/89/88/563088988.db2.gz	XAFAGZRSAJKMCV-UHFFFAOYSA-N	0	1	468.473	3.122	1	0		JGAFMN
CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCNCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1	ZINC000029038556	563090813	/nfs/dbraw/zinc/09/08/13/563090813.db2.gz	JTHCGPJOCAGQDY-UYAOXDASSA-N	0	1	454.036	3.264	1	0		JGAFMN
O=C([O-])C[C@@H]1CN(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)C(=O)c2ccccc21	ZINC000029128397	563096211	/nfs/dbraw/zinc/09/62/11/563096211.db2.gz	VBMAWJUTIRFCFR-JLAWEPINSA-N	0	1	489.576	3.364	1	0		JGAFMN
O=C([O-])Cc1cc(=O)n(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)c2ccccc12	ZINC000029128474	563096229	/nfs/dbraw/zinc/09/62/29/563096229.db2.gz	CBMWODJABVRBFB-UHFFFAOYSA-N	0	1	487.560	3.292	1	0		JGAFMN
COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)CN4CCCC4)nc3)c2cc1OC	ZINC000035934761	563121343	/nfs/dbraw/zinc/12/13/43/563121343.db2.gz	KEGXOZFSDUZGCJ-UHFFFAOYSA-N	0	1	451.483	3.183	1	0		JGAFMN
O=C(NC1CCN([C@@H]2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1	ZINC000036351760	563127088	/nfs/dbraw/zinc/12/70/88/563127088.db2.gz	ZZUJEMNDSKZYLV-LJQANCHMSA-N	0	1	463.465	3.248	1	0		JGAFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000040404984	563139950	/nfs/dbraw/zinc/13/99/50/563139950.db2.gz	YFNMTPGXSFAFMF-AHWVRZQESA-N	0	1	499.567	3.399	1	0		JGAFMN
CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(S(N)(=O)=O)cc6)ccc54)nc32)CC1	ZINC000040420226	563141261	/nfs/dbraw/zinc/14/12/61/563141261.db2.gz	ZNVPPIGJBRRFCD-UHFFFAOYSA-N	0	1	487.589	3.172	1	0		JGAFMN
O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1	ZINC000040423496	563142338	/nfs/dbraw/zinc/14/23/38/563142338.db2.gz	FNIWYWIHLOTVQU-UHFFFAOYSA-N	0	1	475.014	3.473	1	0		JGAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2c[nH]c3ccccc32)CC1	ZINC000040423573	563142462	/nfs/dbraw/zinc/14/24/62/563142462.db2.gz	SIHLYSXGPGIQRL-UHFFFAOYSA-N	0	1	470.957	3.463	1	0		JGAFMN
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCc3ccccn3)cc2)nc1	ZINC000040423764	563142539	/nfs/dbraw/zinc/14/25/39/563142539.db2.gz	GUGFBDDQEKGQPZ-UHFFFAOYSA-N	0	1	457.533	3.319	1	0		JGAFMN
Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)o1	ZINC000040935130	563157669	/nfs/dbraw/zinc/15/76/69/563157669.db2.gz	MPVLVHKZKJIKCR-MRUHUIDDSA-N	0	1	463.575	3.146	1	0		JGAFMN
NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1cnc(-c2ccccc2)[nH]1	ZINC000040956067	563160787	/nfs/dbraw/zinc/16/07/87/563160787.db2.gz	XSNHDWVCWMQHHF-IBGZPJMESA-N	0	1	457.556	3.008	1	0		JGAFMN
COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4ccccc4Cl)CC3)nn2)cc1	ZINC000045319641	563187929	/nfs/dbraw/zinc/18/79/29/563187929.db2.gz	FJCVKWGKIYZTFK-UHFFFAOYSA-N	0	1	468.989	3.262	1	0		JGAFMN
CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2Cc2nnnn2C)cc1	ZINC000045340357	563191355	/nfs/dbraw/zinc/19/13/55/563191355.db2.gz	QMPWZGRVHHAAIP-UHFFFAOYSA-N	0	1	475.534	3.325	1	0		JGAFMN
O=C(NCCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O	ZINC000049807951	563204258	/nfs/dbraw/zinc/20/42/58/563204258.db2.gz	YWRYEYSKFQNSQZ-UHFFFAOYSA-N	0	1	487.581	3.248	1	0		JGAFMN
CN1CCN(c2ccc(Nc3cc4c(cn3)c(=O)c(C(N)=O)cn4-c3ccc4c(c3)CCC4)cc2)CC1	ZINC000053059364	563204952	/nfs/dbraw/zinc/20/49/52/563204952.db2.gz	RZASZBXSWIEAKW-UHFFFAOYSA-N	0	1	494.599	3.469	1	0		JGAFMN
COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1SCCC(=O)N(C)C)NC2	ZINC000058569494	563207552	/nfs/dbraw/zinc/20/75/52/563207552.db2.gz	SKSMFVZCCJUUTA-JOCHJYFZSA-N	0	1	479.606	3.309	1	0		JGAFMN
CC(C)n1nc(C(=O)NC2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21	ZINC000001490066	562920303	/nfs/dbraw/zinc/92/03/03/562920303.db2.gz	ZZACRFMUOOPCJV-UHFFFAOYSA-N	0	1	459.550	3.108	1	0		JGAFMN
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2nccc3sccc32)CC1	ZINC000001551141	562921176	/nfs/dbraw/zinc/92/11/76/562921176.db2.gz	LIODOFLHMDNDLV-UHFFFAOYSA-N	0	1	456.593	3.043	1	0		JGAFMN
CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2)CC1	ZINC000003816288	562928893	/nfs/dbraw/zinc/92/88/93/562928893.db2.gz	YGEYFDLYGXSZCP-UHFFFAOYSA-N	0	1	451.552	3.223	1	0	in-vitro	JGAFMN
NC(=[NH2+])c1ccc(OCC[C@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1	ZINC000013473937	562966541	/nfs/dbraw/zinc/96/65/41/562966541.db2.gz	AIKZCPCLXWGIAG-IFMALSPDSA-N	0	1	458.603	3.134	1	0		JGAFMN
CCC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1	ZINC000013703824	562984559	/nfs/dbraw/zinc/98/45/59/562984559.db2.gz	UDRLQEFDNWYZEN-UHFFFAOYSA-N	0	1	458.628	3.224	1	0		JGAFMN
O=C(Nc1ccc(Cl)cc1)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nn[nH]n2)C1=O	ZINC000013732637	562985460	/nfs/dbraw/zinc/98/54/60/562985460.db2.gz	XSNMNVFMTJHOOS-QFIPXVFZSA-N	0	1	486.923	3.385	1	0		JGAFMN
O=C(c1ccc(-n2c3ccccc3[nH]c(=O)c2=O)cc1)N1CCCN(Cc2ccccc2)CC1	ZINC000013783263	562992803	/nfs/dbraw/zinc/99/28/03/562992803.db2.gz	SFBBIZSORCPZLR-UHFFFAOYSA-N	0	1	454.530	3.027	1	0		JGAFMN
CCc1ccc([N-]S(=O)(=O)c2ccc(F)cc2CCC[NH+](CC)CC)c(C(=O)[O-])c1OCC[NH3+]	ZINC000014965111	563009039	/nfs/dbraw/zinc/00/90/39/563009039.db2.gz	JEAAJQWFRRNNSA-UHFFFAOYSA-N	0	1	495.617	3.499	1	0		JGAFMN
O=C(NCc1ccccc1)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	ZINC000015953074	563012719	/nfs/dbraw/zinc/01/27/19/563012719.db2.gz	XUCRLTNRZDEDGH-QHCPKHFHSA-N	0	1	482.540	3.424	3	0		JGAFMN
COCOc1cc(O)c2c(c1)oc(-c1ccc(OCOC)c(OCOC)c1)c(OCOC)c2=O	ZINC000015974666	563012797	/nfs/dbraw/zinc/01/27/97/563012797.db2.gz	PQDLPSCRBYSFMO-UHFFFAOYSA-N	0	1	478.450	3.096	3	0		JGAFMN
CC[C@H](C)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)CC1	ZINC000020239660	563015801	/nfs/dbraw/zinc/01/58/01/563015801.db2.gz	OYGCTOOVQVTTTR-DVBCCOPCSA-N	0	1	490.626	3.090	3	0		JGAFMN
COc1ncc(-c2ccc3c(c2)OCO3)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1	ZINC000022935315	563018964	/nfs/dbraw/zinc/01/89/64/563018964.db2.gz	CBERCUUWKUESPW-UHFFFAOYSA-N	0	1	460.534	3.486	1	0		JGAFMN
O=C([O-])C[C@H](NC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)c1cccc2ccccc21	ZINC000026153600	563022559	/nfs/dbraw/zinc/02/25/59/563022559.db2.gz	LZTHDMALXSVMQZ-FQEVSTJZSA-N	0	1	478.574	3.245	1	0		JGAFMN
COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CC4=Cc5ccccc5C4)CC3)[C@@H]1CO2	ZINC000026655846	563032386	/nfs/dbraw/zinc/03/23/86/563032386.db2.gz	AQDOXXILINNVJB-BKMJKUGQSA-N	0	1	461.562	3.073	1	0		JGAFMN
COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC	ZINC000026822186	563035738	/nfs/dbraw/zinc/03/57/38/563035738.db2.gz	PCYFGGBXPASOJI-NZQKXSOJSA-N	0	1	486.590	3.388	1	0		JGAFMN
CC(C)c1csc(CCc2ccn3c(c2)nc(N2CCC[N@@H+](C)CC2)c(/C=C/C(=O)[O-])c3=O)n1	ZINC000027546781	563045827	/nfs/dbraw/zinc/04/58/27/563045827.db2.gz	ZSJAQQUKKYZESF-SOFGYWHQSA-N	0	1	481.622	3.299	1	0		JGAFMN
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)NCCN1CC=C(c2c[nH]c3ccccc32)CC1	ZINC000028529484	563068420	/nfs/dbraw/zinc/06/84/20/563068420.db2.gz	MVDIHPTYPOOXGQ-GPXNEJASSA-N	0	1	467.639	3.099	1	0		JGAFMN
Nc1ncc(/C=C/CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1	ZINC000028566562	563069767	/nfs/dbraw/zinc/06/97/67/563069767.db2.gz	GVMWUBLKSRGEMD-VYIQKETKSA-N	0	1	475.618	3.005	1	0		JGAFMN
Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1Br	ZINC000028702828	563074782	/nfs/dbraw/zinc/07/47/82/563074782.db2.gz	BPKCVPQTTDYEFX-UHFFFAOYSA-N	0	1	491.415	3.213	1	0		JGAFMN
O=C(NC1CCN(Cc2cccnc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1	ZINC000028895374	563085583	/nfs/dbraw/zinc/08/55/83/563085583.db2.gz	RCZJRHNCCYAUQL-VWLOTQADSA-N	0	1	478.618	3.169	1	0		JGAFMN
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccccc4)[nH]c32)cc1	ZINC000028950417	563087045	/nfs/dbraw/zinc/08/70/45/563087045.db2.gz	RUVHPDUADRVAFG-UHFFFAOYSA-N	0	1	450.520	3.280	1	0		JGAFMN
Cn1c(=O)ccc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc21	ZINC000035801877	563120362	/nfs/dbraw/zinc/12/03/62/563120362.db2.gz	ZWAQGKCYZQHRHG-UHFFFAOYSA-N	0	1	461.493	3.178	1	0		JGAFMN
Cc1ccc(O)cc1Nc1cc(OCCN2CCN(C)CC2)nc(-n2cnc3ccccc32)n1	ZINC000036187677	563123951	/nfs/dbraw/zinc/12/39/51/563123951.db2.gz	MOVGDCRHBYCORJ-UHFFFAOYSA-N	0	1	459.554	3.199	1	0		JGAFMN
C[C@H](Oc1ccccc1Cl)C(=O)Nn1c(=O)cc(O)n(-c2ccc(Cl)cc2)c1=S	ZINC000001863327	562923878	/nfs/dbraw/zinc/92/38/78/562923878.db2.gz	VBIXKRWOKIDSTJ-NSHDSACASA-N	0	1	452.319	3.342	1	0		JGAFMN
Cc1ccc2c(c1)NC(=O)[C@H](CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2	ZINC000006577578	562937760	/nfs/dbraw/zinc/93/77/60/562937760.db2.gz	NIQATHJCBKDUBY-DEOSSOPVSA-N	0	1	450.583	3.030	3	0		JGAFMN
Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)O2	ZINC000006577579	562937781	/nfs/dbraw/zinc/93/77/81/562937781.db2.gz	NIQATHJCBKDUBY-XMMPIXPASA-N	0	1	450.583	3.030	3	0		JGAFMN
CN1CCN(c2nc(NCCCCc3ccccc3)nc(NCCc3ccc(O)cc3)n2)CC1	ZINC000013492557	562969753	/nfs/dbraw/zinc/96/97/53/562969753.db2.gz	AYHUOEMBVSDVSF-UHFFFAOYSA-N	0	1	461.614	3.418	1	0		JGAFMN
Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1	ZINC000013735499	562985833	/nfs/dbraw/zinc/98/58/33/562985833.db2.gz	FSTJDHFKDBURPU-CJFMBICVSA-N	0	1	451.611	3.255	1	0		JGAFMN
COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1	ZINC000013761033	562989769	/nfs/dbraw/zinc/98/97/69/562989769.db2.gz	ZDQFLGSBTLYBIX-UHFFFAOYSA-N	0	1	459.641	3.102	1	0		JGAFMN
CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1	ZINC000013780839	562991987	/nfs/dbraw/zinc/99/19/87/562991987.db2.gz	CYHYPLXEPSDDAV-LADGPHEKSA-N	0	1	491.076	3.354	1	0		JGAFMN
CC(C)(O)[C@H]1Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@@H](C(C)(C)O)O5)c2O)O1	ZINC000013864661	563004012	/nfs/dbraw/zinc/00/40/12/563004012.db2.gz	BVFVJUGNDWHJBT-MOPGFXCFSA-N	0	1	454.475	3.020	1	0		JGAFMN
O=C([O-])[C@H](Cc1ccc(OCCCCC[NH+]2CCNCC2)cc1)NC(=O)OCc1ccccc1	ZINC000022444167	563016956	/nfs/dbraw/zinc/01/69/56/563016956.db2.gz	QNSSBFOVPMNADJ-DEOSSOPVSA-N	0	1	469.582	3.063	1	0		JGAFMN
COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC[C@]2(C1)OCCN[C@H]2c1ccc(F)cc1	ZINC000026568433	563029739	/nfs/dbraw/zinc/02/97/39/563029739.db2.gz	RKQVTHFZZOFIFL-PDXHDDNESA-N	0	1	493.461	3.433	1	0		JGAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC	ZINC000026822191	563035775	/nfs/dbraw/zinc/03/57/75/563035775.db2.gz	PCYFGGBXPASOJI-OFNKIYASSA-N	0	1	486.590	3.388	1	0		JGAFMN
COc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1	ZINC000026825892	563035990	/nfs/dbraw/zinc/03/59/90/563035990.db2.gz	VSZCPPJUXDZYLB-URXFXBBRSA-N	0	1	456.564	3.379	1	0		JGAFMN
COc1ccc(-c2cc3[nH]c(=O)n(CCCN4CCN(c5ccccc5OC)CC4)c(=O)c3[nH]2)cc1	ZINC000028470138	563065357	/nfs/dbraw/zinc/06/53/57/563065357.db2.gz	NSXWXRWMWCJXJX-UHFFFAOYSA-N	0	1	489.576	3.327	1	0		JGAFMN
O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2OCc2nn[nH]n2)c1CCO	ZINC000028522370	563066554	/nfs/dbraw/zinc/06/65/54/563066554.db2.gz	ZBROYXOLDTUEKA-UHFFFAOYSA-N	0	1	465.819	3.494	1	0		JGAFMN
CC(C)(C)c1nc(N2CCN(CCCCn3ccc(N4CCC4)nc3=O)CC2)cc(C(F)(F)F)n1	ZINC000028566496	563069669	/nfs/dbraw/zinc/06/96/69/563069669.db2.gz	KXNPPUPYHKPSNB-UHFFFAOYSA-N	0	1	493.578	3.162	1	0		JGAFMN
CN1CCNc2[nH+]c(CCCc3noc(C[C@H](CC(=O)[O-])c4ccc5c(c4)OCO5)n3)ccc21	ZINC000028569674	563070603	/nfs/dbraw/zinc/07/06/03/563070603.db2.gz	YRIJMZJTWNXHBY-MRXNPFEDSA-N	0	1	465.510	3.031	1	0		JGAFMN
CNc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c1cc(OC)cc2N1CCN(C)CC1	ZINC000028639616	563072096	/nfs/dbraw/zinc/07/20/96/563072096.db2.gz	SLPCESKZSKOAHD-UHFFFAOYSA-N	0	1	490.608	3.126	1	0		JGAFMN
COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)nc2c1cc(F)cc2N1CCN(C)CC1	ZINC000028639928	563072214	/nfs/dbraw/zinc/07/22/14/563072214.db2.gz	IXZBMAVJNJWLBA-UHFFFAOYSA-N	0	1	479.556	3.223	1	0		JGAFMN
O=C(CCCCN1CCN(C[C@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1	ZINC000028701603	563074412	/nfs/dbraw/zinc/07/44/12/563074412.db2.gz	HIVUNBLFDGOCBR-JOCHJYFZSA-N	0	1	450.558	3.337	1	0		JGAFMN
C[NH+](C)CCN1C(=O)c2cccc3cc(NC(=O)[N-]C(=O)C(Cl)(Cl)Cl)cc(c32)C1=O	ZINC000028712243	563076878	/nfs/dbraw/zinc/07/68/78/563076878.db2.gz	BZXLHTMMVVPPAF-UHFFFAOYSA-N	0	1	471.728	3.016	1	0		JGAFMN
O=C([O-])C[C@H]1CN(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)C(=O)c2ccccc21	ZINC000029128398	563096202	/nfs/dbraw/zinc/09/62/02/563096202.db2.gz	VBMAWJUTIRFCFR-XBMUEBEBSA-N	0	1	489.576	3.364	1	0		JGAFMN
O=C([O-])C[C@H]1NC(=O)N(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)c2ccccc21	ZINC000029128477	563096216	/nfs/dbraw/zinc/09/62/16/563096216.db2.gz	HENFURRYXOEDLJ-MYKUNDNFSA-N	0	1	490.564	3.395	1	0		JGAFMN
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)C	ZINC000029481912	563105348	/nfs/dbraw/zinc/10/53/48/563105348.db2.gz	LCBOTCOQOVOXPO-SVBPBHIXSA-N	0	1	494.680	3.043	1	0		JGAFMN
Nc1nc2c(cnn2CCN2CCc3ccc(Br)cc3CC2)c2nc(-c3ccco3)nn21	ZINC000034326215	563113270	/nfs/dbraw/zinc/11/32/70/563113270.db2.gz	BYBYOCSOAACENO-UHFFFAOYSA-N	0	1	493.369	3.180	1	0		JGAFMN
CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O	ZINC000034602352	563113903	/nfs/dbraw/zinc/11/39/03/563113903.db2.gz	AFAITHRNRONGKR-UHFFFAOYSA-N	0	1	486.620	3.491	1	0		JGAFMN
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000034637787	563114352	/nfs/dbraw/zinc/11/43/52/563114352.db2.gz	LRRYYLSDDWOPIE-KBPBESRZSA-N	0	1	484.393	3.056	1	0		JGAFMN
O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1cccc(Cl)c1	ZINC000034801564	563115530	/nfs/dbraw/zinc/11/55/30/563115530.db2.gz	QEQLUORAGYDGGJ-NRFANRHFSA-N	0	1	476.982	3.418	1	0		JGAFMN
CC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000035862621	563120972	/nfs/dbraw/zinc/12/09/72/563120972.db2.gz	DDFGGFJZDBWIBY-CMPLNLGQSA-N	0	1	464.403	3.250	1	0		JGAFMN
CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1	ZINC000036388117	563129401	/nfs/dbraw/zinc/12/94/01/563129401.db2.gz	RQKJFGACVYKLFH-UHFFFAOYSA-N	0	1	463.538	3.294	3	0		JGAFMN
Cn1cnc(S(=O)(=O)N(CCN(Cc2cnc[nH]2)c2ccccc2)Cc2ccccc2)c1	ZINC000038335542	563133871	/nfs/dbraw/zinc/13/38/71/563133871.db2.gz	HAQBWQXUWYXESB-UHFFFAOYSA-N	0	1	450.568	3.041	1	0		JGAFMN
NC(=O)c1cccc([C@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	ZINC000040379892	563137366	/nfs/dbraw/zinc/13/73/66/563137366.db2.gz	BNIQGAKMYIPZLJ-XMMPIXPASA-N	0	1	484.394	3.135	1	0		JGAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1	ZINC000040423558	563142477	/nfs/dbraw/zinc/14/24/77/563142477.db2.gz	ZNLZRAJLGXPMGU-UHFFFAOYSA-N	0	1	466.003	3.363	1	0		JGAFMN
O=C1N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1	ZINC000045290382	563184883	/nfs/dbraw/zinc/18/48/83/563184883.db2.gz	PBKUITYMSMZGQY-MHZLTWQESA-N	0	1	455.602	3.388	1	0		JGAFMN
O[C@](Cn1cncn1)(CN1CCN(CCCOc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F	ZINC000045300242	563185479	/nfs/dbraw/zinc/18/54/79/563185479.db2.gz	LKVIIFMPPHHJHH-DEOSSOPVSA-N	0	1	491.970	3.184	1	0		JGAFMN
CN1CCN(c2ccc(-c3cnc4c(c3)N(C(=O)Cc3cc(F)ccc3F)CCN4)cn2)CC1	ZINC000049918323	563204731	/nfs/dbraw/zinc/20/47/31/563204731.db2.gz	KQHZKGFXGHLLNY-UHFFFAOYSA-N	0	1	464.520	3.175	1	0		JGAFMN
Cc1sc2nc(SCCCN3CCN(c4ccc5c(n4)CCCC5)CC3)n(N)c(=O)c2c1C	ZINC000059855788	563209282	/nfs/dbraw/zinc/20/92/82/563209282.db2.gz	YURHTDCTHANLFV-UHFFFAOYSA-N	0	1	484.695	3.367	1	0		JGAFMN
O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](Cc5ccccc5)CC4)cc3cc-2[n-]1	ZINC000003809127	562928688	/nfs/dbraw/zinc/92/86/88/562928688.db2.gz	DIIOBCUZZFZFMQ-UHFFFAOYSA-N	0	1	484.564	3.240	1	0		JGAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-n5ccnc5)c4)CC3)c2c1	ZINC000013679112	562983920	/nfs/dbraw/zinc/98/39/20/562983920.db2.gz	YSIFTTPUSXNYII-UHFFFAOYSA-N	0	1	474.565	3.354	1	0		JGAFMN
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1	ZINC000013779049	562991303	/nfs/dbraw/zinc/99/13/03/562991303.db2.gz	IWEIWIWPRAOAAI-AZGAKELHSA-N	0	1	457.574	3.462	1	0		JGAFMN
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CC[NH+](CCC2CCCCC2)CC1	ZINC000013833413	563000473	/nfs/dbraw/zinc/00/04/73/563000473.db2.gz	ZUAQLQYRWZWHEQ-UHFFFAOYSA-N	0	1	480.613	3.471	1	0		JGAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccc(Cl)cc1)O2	ZINC000014966391	563009308	/nfs/dbraw/zinc/00/93/08/563009308.db2.gz	HOBWYNFQYPRIDL-RUZDIDTESA-N	0	1	494.983	3.301	1	0		JGAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966422	563009343	/nfs/dbraw/zinc/00/93/43/563009343.db2.gz	BZQDCQHUEYPQIB-XMMPIXPASA-N	0	1	469.492	3.172	1	0		JGAFMN
COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1	ZINC000026821123	563035686	/nfs/dbraw/zinc/03/56/86/563035686.db2.gz	HISLBQUHLBEWBG-ZJSXRUAMSA-N	0	1	456.564	3.379	1	0		JGAFMN
CN1CCN(CCCn2nc3n(c2=O)-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1	ZINC000027327333	563042957	/nfs/dbraw/zinc/04/29/57/563042957.db2.gz	FHYWRFRYPSAMFH-UHFFFAOYSA-N	0	1	485.419	3.329	1	0		JGAFMN
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1ncc[nH]1	ZINC000028523678	563066973	/nfs/dbraw/zinc/06/69/73/563066973.db2.gz	ZUGBEEFYJHPTMF-UHFFFAOYSA-N	0	1	468.945	3.193	1	0		JGAFMN
COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1	ZINC000028711332	563076407	/nfs/dbraw/zinc/07/64/07/563076407.db2.gz	YPXXSRYKHFAWBF-QHCPKHFHSA-N	0	1	460.578	3.060	1	0		JGAFMN
Cc1cc2c(=O)c(O)c(-c3ccc(O)c(Br)c3)oc2c(N2CCCS2(=O)=O)c1	ZINC000028822453	563081167	/nfs/dbraw/zinc/08/11/67/563081167.db2.gz	ZTKKJFAJTKWNOE-UHFFFAOYSA-N	0	1	466.309	3.482	1	0		JGAFMN
CN(C[C@H](O)CNCc1ccc(Cl)cc1Cl)S(=O)(=O)c1cccc2cnccc21	ZINC000029129650	563096828	/nfs/dbraw/zinc/09/68/28/563096828.db2.gz	PUBRSIITIZZAFQ-QGZVFWFLSA-N	0	1	454.379	3.313	1	0		JGAFMN
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCCCCC(=O)[O-])c1Br	ZINC000029207303	563098431	/nfs/dbraw/zinc/09/84/31/563098431.db2.gz	FHPRDCVSJAUVBH-UHFFFAOYSA-N	0	1	453.337	3.417	1	0		JGAFMN
Cc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1	ZINC000029220312	563098785	/nfs/dbraw/zinc/09/87/85/563098785.db2.gz	ZYGLGCDPFJSPKY-QHCPKHFHSA-N	0	1	479.562	3.107	1	0		JGAFMN
CC[C@](O)(C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)(CC)c3ccccc3)[C@H]12)c1ccccc1	ZINC000029327554	563100516	/nfs/dbraw/zinc/10/05/16/563100516.db2.gz	BORFDJJPVYFHPC-RQDZCNCFSA-N	0	1	479.573	3.051	1	0		JGAFMN
Nc1nc2c(cnn2CCN2CCc3ncc(-c4ccccc4)cc3C2)c2nc(-c3ccco3)nn21	ZINC000034377377	563113465	/nfs/dbraw/zinc/11/34/65/563113465.db2.gz	STSFNYOXZHOPBF-UHFFFAOYSA-N	0	1	477.532	3.437	1	0		JGAFMN
CC(C)C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000035862618	563120959	/nfs/dbraw/zinc/12/09/59/563120959.db2.gz	DDFGGFJZDBWIBY-JQWIXIFHSA-N	0	1	464.403	3.250	1	0		JGAFMN
CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000036184812	563123778	/nfs/dbraw/zinc/12/37/78/563123778.db2.gz	BMCZMRJCAQTCOR-ONGXEEELSA-N	0	1	450.376	3.004	1	0		JGAFMN
NC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3C[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1	ZINC000036216183	563124296	/nfs/dbraw/zinc/12/42/96/563124296.db2.gz	YAJPEEZBYVRBIB-ZCYQVOJMSA-N	0	1	465.557	3.372	1	0		JGAFMN
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(C)CC[C@]314	ZINC000036221601	563124373	/nfs/dbraw/zinc/12/43/73/563124373.db2.gz	SXVUBZDBQVNZMU-LRRKNOCQSA-N	0	1	458.558	3.194	1	0		JGAFMN
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)N1CCC[C@@]21C(=O)OC	ZINC000036386525	563128912	/nfs/dbraw/zinc/12/89/12/563128912.db2.gz	YCEWDHOXHKGYTD-TZKYFUQOSA-N	0	1	478.545	3.054	3	0		JGAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	ZINC000040424608	563142968	/nfs/dbraw/zinc/14/29/68/563142968.db2.gz	ASDTZHOGJXDOAQ-XZOQPEGZSA-N	0	1	466.607	3.317	1	0		JGAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2ccccc2)CC1	ZINC000040950483	563159428	/nfs/dbraw/zinc/15/94/28/563159428.db2.gz	RHNOCTADSDODJV-UHFFFAOYSA-N	0	1	459.974	3.301	1	0		JGAFMN
COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(=O)c-3c(O)c2OCCO)cc1	ZINC000040976043	563162027	/nfs/dbraw/zinc/16/20/27/563162027.db2.gz	WTJGVHRGWYENBZ-UHFFFAOYSA-N	0	1	456.491	3.425	1	0	in-vivo	JGAFMN
COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1	ZINC000040976043	563162029	/nfs/dbraw/zinc/16/20/29/563162029.db2.gz	WTJGVHRGWYENBZ-UHFFFAOYSA-N	0	1	456.491	3.425	1	0	in-vivo	JGAFMN
O=C1N(C[C@H](O)CN2CCN(c3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1	ZINC000045290379	563184839	/nfs/dbraw/zinc/18/48/39/563184839.db2.gz	PBKUITYMSMZGQY-HHHXNRCGSA-N	0	1	455.602	3.388	1	0		JGAFMN
O=C(N[C@@H](CC[N@@H+]1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1	ZINC000058487731	563206612	/nfs/dbraw/zinc/20/66/12/563206612.db2.gz	CMWGNICNGYVPCW-XJUOHMSHSA-N	0	1	465.573	3.057	1	0		JGAFMN
C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(-c3cccc(O)c3)c2O[C@@]1(C)CCO	ZINC000085595277	560064050	/nfs/dbraw/zinc/06/40/50/560064050.db2.gz	SEXSSDIJHDAZJS-YSJNHWADSA-N	0	1	496.512	3.318	1	0	biogenic,in-vitro	JGAFMN
C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(-c3cccc(O)c3)c2O[C@@]1(C)CCO	ZINC000085595277	560064052	/nfs/dbraw/zinc/06/40/52/560064052.db2.gz	SEXSSDIJHDAZJS-YSJNHWADSA-N	0	1	496.512	3.318	1	0	biogenic,in-vitro	JGAFMN
COC(=O)NC(=O)CC1c2cc(F)ccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O	ZINC000000597756	562918288	/nfs/dbraw/zinc/91/82/88/562918288.db2.gz	NFQIUCNUPRQUGJ-OAHLLOKOSA-N	0	1	481.249	3.266	1	0		JGAFMN
Cc1c2c(c(C)n1-c1ccccc1)c(=O)n(C)nc2OCCCCN1CCN(c2ncccn2)CC1	ZINC000001659187	562922868	/nfs/dbraw/zinc/92/28/68/562922868.db2.gz	GHMDPEPBXWRLFP-UHFFFAOYSA-N	0	1	487.608	3.112	1	0		JGAFMN
CCC(CC)C[NH+]1CCC(S(=O)(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000003783589	562927992	/nfs/dbraw/zinc/92/79/92/562927992.db2.gz	DSWODBLCDGAJAW-UHFFFAOYSA-N	0	1	474.627	3.489	1	0		JGAFMN
Cc1ccc2c(c1)NC(=O)[C@@H](CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)O2	ZINC000006530945	562937461	/nfs/dbraw/zinc/93/74/61/562937461.db2.gz	WIJAIGBXTRXSJU-HSZRJFAPSA-N	0	1	471.001	3.375	3	0		JGAFMN
CCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@H]3CN4CCC3CC4)[nH]2)CC1	ZINC000011686724	562957468	/nfs/dbraw/zinc/95/74/68/562957468.db2.gz	LOHJOUOXKPJULH-QHCPKHFHSA-N	0	1	488.636	3.108	1	0		JGAFMN
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)Cc3ccncc3)CC2)cc1	ZINC000013444768	562963945	/nfs/dbraw/zinc/96/39/45/562963945.db2.gz	LBCXFPZCIKKGSB-VWLOTQADSA-N	0	1	466.626	3.328	1	0		JGAFMN
O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(c3nsc4ccccc43)CC1)C(=O)C2	ZINC000013650164	562981114	/nfs/dbraw/zinc/98/11/14/562981114.db2.gz	VJBRVSZHSPYQNJ-UHFFFAOYSA-N	0	1	454.596	3.087	1	0		JGAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(N5CCOCC5)c4)CC3)c2c1	ZINC000013679110	562983962	/nfs/dbraw/zinc/98/39/62/562983962.db2.gz	DNZUVQAJHJARBX-UHFFFAOYSA-N	0	1	493.608	3.005	1	0		JGAFMN
O=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1	ZINC000013703857	562984686	/nfs/dbraw/zinc/98/46/86/562984686.db2.gz	AKDDQOOXABRYDQ-UHFFFAOYSA-N	0	1	476.687	3.437	1	0		JGAFMN
CCCN(C)C(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746916	562988241	/nfs/dbraw/zinc/98/82/41/562988241.db2.gz	NDHGXDPUEOMCNE-WDJPJFJCSA-N	0	1	454.523	3.134	1	0		JGAFMN
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)NCC(C)C)cc1	ZINC000013746908	562988279	/nfs/dbraw/zinc/98/82/79/562988279.db2.gz	APOZKNXGGZDGHF-WDJPJFJCSA-N	0	1	454.523	3.037	1	0		JGAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966418	563009349	/nfs/dbraw/zinc/00/93/49/563009349.db2.gz	BZQDCQHUEYPQIB-DEOSSOPVSA-N	0	1	469.492	3.172	1	0		JGAFMN
O=S(=O)(NC[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1	ZINC000022784471	563017243	/nfs/dbraw/zinc/01/72/43/563017243.db2.gz	KHDYAXVQLGMFHT-XMMPIXPASA-N	0	1	454.571	3.058	3	0		JGAFMN
O=C([O-])C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)c1cccc2ccccc21	ZINC000026153590	563022510	/nfs/dbraw/zinc/02/25/10/563022510.db2.gz	LZTHDMALXSVMQZ-HXUWFJFHSA-N	0	1	478.574	3.245	1	0		JGAFMN
COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1	ZINC000026821132	563035677	/nfs/dbraw/zinc/03/56/77/563035677.db2.gz	HISLBQUHLBEWBG-QPPBQGQZSA-N	0	1	456.564	3.379	1	0		JGAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1OC	ZINC000026822182	563035723	/nfs/dbraw/zinc/03/57/23/563035723.db2.gz	PCYFGGBXPASOJI-NFBKMPQASA-N	0	1	486.590	3.388	1	0		JGAFMN
COc1ccc(-c2nc(C(=O)N3CCN[C@H](CCO)C3)sc2-c2ccc(OC)cc2)cc1	ZINC000028218380	563057792	/nfs/dbraw/zinc/05/77/92/563057792.db2.gz	XANNQBWBSMQMDH-GOSISDBHSA-N	0	1	453.564	3.291	1	0		JGAFMN
CO[N-]C(=O)[C@H]1CCC[N@@H+](C)[C@@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1	ZINC000028382272	563062994	/nfs/dbraw/zinc/06/29/94/563062994.db2.gz	ZJOWVJCIVPTYBC-UPVQGACJSA-N	0	1	462.550	3.449	1	0		JGAFMN
COc1ccc(NC[C@@H]2CCOC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000028523675	563066899	/nfs/dbraw/zinc/06/68/99/563066899.db2.gz	MZEFPTGQCBVZSL-IBGZPJMESA-N	0	1	467.566	3.267	1	0		JGAFMN
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC[C@H]1CCCO1	ZINC000028526310	563067906	/nfs/dbraw/zinc/06/79/06/563067906.db2.gz	WFIGTTZMJQKLBS-LJQANCHMSA-N	0	1	472.973	3.449	1	0		JGAFMN
CN1CCNc2[nH+]c(CCCc3noc(C[C@@H](CC(=O)[O-])c4ccc5c(c4)OCO5)n3)ccc21	ZINC000028569673	563070578	/nfs/dbraw/zinc/07/05/78/563070578.db2.gz	YRIJMZJTWNXHBY-INIZCTEOSA-N	0	1	465.510	3.031	1	0		JGAFMN
CN(Cc1ccc(Br)cc1F)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000028572372	563071343	/nfs/dbraw/zinc/07/13/43/563071343.db2.gz	IDPAIVFIHZFMIL-IBGZPJMESA-N	0	1	455.278	3.478	1	0		JGAFMN
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Br)cn4)cc[nH]c3=O)nc21	ZINC000029040946	563091457	/nfs/dbraw/zinc/09/14/57/563091457.db2.gz	WRCHNEFMYQRRJZ-UHFFFAOYSA-N	0	1	498.385	3.134	1	0		JGAFMN
Nc1cnc2cccc(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)n12	ZINC000029055794	563093585	/nfs/dbraw/zinc/09/35/85/563093585.db2.gz	YRNNBJFQIZNYDH-UHFFFAOYSA-N	0	1	498.008	3.236	1	0		JGAFMN
COc1ccccc1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1	ZINC000029123438	563094260	/nfs/dbraw/zinc/09/42/60/563094260.db2.gz	QPKHVVGQRZCCJZ-UHFFFAOYSA-N	0	1	497.599	3.223	1	0		JGAFMN
CN(C[C@@H](O)CNCc1ccc(Cl)cc1Cl)S(=O)(=O)c1cccc2cnccc21	ZINC000029129648	563096824	/nfs/dbraw/zinc/09/68/24/563096824.db2.gz	PUBRSIITIZZAFQ-KRWDZBQOSA-N	0	1	454.379	3.313	1	0		JGAFMN
O=C(CNCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1	ZINC000029555656	563106674	/nfs/dbraw/zinc/10/66/74/563106674.db2.gz	MVLSQEIQTWLALY-SANMLTNESA-N	0	1	454.574	3.344	1	0		JGAFMN
CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)NCc3ccccc3)CC2)c2ccccc21	ZINC000029568804	563107532	/nfs/dbraw/zinc/10/75/32/563107532.db2.gz	DIHAJJSRNGOINM-UHFFFAOYSA-N	0	1	462.598	3.311	1	0		JGAFMN
Cn1nc(C[C@@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCC2	ZINC000033972246	563111378	/nfs/dbraw/zinc/11/13/78/563111378.db2.gz	YTAHOLPCQRGOAW-SFHVURJKSA-N	0	1	464.522	3.324	1	0		JGAFMN
Cn1nc(C[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCC2	ZINC000033972247	563111392	/nfs/dbraw/zinc/11/13/92/563111392.db2.gz	YTAHOLPCQRGOAW-GOSISDBHSA-N	0	1	464.522	3.324	1	0		JGAFMN
CN1CCNc2[nH+]c(CCOc3cc(C[C@@H](CC(=O)[O-])c4ccc5c(c4)OCO5)on3)ccc21	ZINC000034074684	563111996	/nfs/dbraw/zinc/11/19/96/563111996.db2.gz	ZQAQMOMRTYIDJU-INIZCTEOSA-N	0	1	466.494	3.083	1	0		JGAFMN
CC[N@H+](C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2)CCO	ZINC000036178065	563123435	/nfs/dbraw/zinc/12/34/35/563123435.db2.gz	LYNWUIAQMAMYHR-JXMROGBWSA-N	0	1	458.580	3.392	1	0		JGAFMN
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C(=O)OC)CCCCN1[C@@H]2c1ccc(-c2ccc(OC)cc2)c(OC)c1	ZINC000036386487	563128827	/nfs/dbraw/zinc/12/88/27/563128827.db2.gz	MLFGZBPSVIBJOA-MUCKBHKGSA-N	0	1	492.572	3.444	3	0		JGAFMN
CC(C)[C@H](N)C(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O	ZINC000039014456	563136061	/nfs/dbraw/zinc/13/60/61/563136061.db2.gz	ZRPNQUMHHCJZJS-UYTDBDHRSA-N	0	1	467.906	3.335	1	0		JGAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Sc4ccccc4[C@@H]3N(C)C2=O)CC1	ZINC000040424604	563142996	/nfs/dbraw/zinc/14/29/96/563142996.db2.gz	ASDTZHOGJXDOAQ-GOTSBHOMSA-N	0	1	466.607	3.317	1	0		JGAFMN
COc1ccc2c(=O)cc(C(=O)NCC[C@@H]3CCCN3Cc3ccc4c(c3)OCO4)oc2c1	ZINC000040575291	563146334	/nfs/dbraw/zinc/14/63/34/563146334.db2.gz	LTRQPJOPPZBLHL-KRWDZBQOSA-N	0	1	450.491	3.315	1	0		JGAFMN
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1	ZINC000043073292	563166499	/nfs/dbraw/zinc/16/64/99/563166499.db2.gz	OCIHJSVUJGIFCL-WUFINQPMSA-N	0	1	493.673	3.063	1	0		JGAFMN
COC(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	ZINC000045284684	563183731	/nfs/dbraw/zinc/18/37/31/563183731.db2.gz	AVLSTOCUBSUIQT-SFTDATJTSA-N	0	1	497.596	3.351	1	0		JGAFMN
CC[C@H](C)[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)OCc1ccccc1	ZINC000045353722	563192100	/nfs/dbraw/zinc/19/21/00/563192100.db2.gz	NXHQPERKODPRAR-KSSFIOAISA-N	0	1	470.961	3.249	1	0		JGAFMN
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCN1CC=C(c2c[nH]c3ccccc32)CC1	ZINC000058554584	563207232	/nfs/dbraw/zinc/20/72/32/563207232.db2.gz	MVDIHPTYPOOXGQ-AOHZBQACSA-N	0	1	467.639	3.099	1	0		JGAFMN
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CC[NH+](C2CCCCCC2)CC1	ZINC000001552553	562921278	/nfs/dbraw/zinc/92/12/78/562921278.db2.gz	OKHOETHJEMLCNN-UHFFFAOYSA-N	0	1	451.571	3.430	1	0		JGAFMN
O=C(Nc1ccc(Cl)cc1)N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2nn[nH]n2)C1=O	ZINC000003783110	562927817	/nfs/dbraw/zinc/92/78/17/562927817.db2.gz	XSNMNVFMTJHOOS-JOCHJYFZSA-N	0	1	486.923	3.385	1	0		JGAFMN
COC(=O)NC(=O)CC1c2cc(F)ccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O	ZINC000003793658	562928241	/nfs/dbraw/zinc/92/82/41/562928241.db2.gz	NFQIUCNUPRQUGJ-HNNXBMFYSA-N	0	1	481.249	3.266	1	0		JGAFMN
COc1ccccc1N1CCN(CCCNC(=O)c2ccc(I)cc2)CC1	ZINC000013526176	562971558	/nfs/dbraw/zinc/97/15/58/562971558.db2.gz	GLMUYARIPQRMIW-UHFFFAOYSA-N	0	1	479.362	3.242	1	0		JGAFMN
Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)C)c3)CC2)cc1	ZINC000013703836	562984603	/nfs/dbraw/zinc/98/46/03/562984603.db2.gz	IACGINNKBMVURM-UHFFFAOYSA-N	0	1	472.655	3.470	1	0		JGAFMN
CCCS(=O)(=O)CC[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746890	562988287	/nfs/dbraw/zinc/98/82/87/562988287.db2.gz	IHWDRRSOESYZGS-AJSBUHFISA-N	0	1	475.563	3.090	1	0		JGAFMN
CCCN(C)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1	ZINC000013760909	562989746	/nfs/dbraw/zinc/98/97/46/562989746.db2.gz	ADJHJKMXYNCUIT-SDUSCBPUSA-N	0	1	452.551	3.340	1	0		JGAFMN
CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1	ZINC000013764529	562990468	/nfs/dbraw/zinc/99/04/68/562990468.db2.gz	CSOCCMKODQKNLN-UHFFFAOYSA-N	0	1	465.520	3.349	1	0		JGAFMN
O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](CCc5ccccc5)CC4)cc3cc-2[n-]1	ZINC000013833434	563000513	/nfs/dbraw/zinc/00/05/13/563000513.db2.gz	ZAVNSWOSJVFBIR-UHFFFAOYSA-N	0	1	498.591	3.282	1	0		JGAFMN
O=C([O-])C[C@@H](Cc1cc(OCCc2ccc3c([nH+]2)NCCC3)n[nH]1)c1ccc2c(c1)OCO2	ZINC000013976949	563005016	/nfs/dbraw/zinc/00/50/16/563005016.db2.gz	CTHYLBXDQVAGEJ-QGZVFWFLSA-N	0	1	450.495	3.314	1	0		JGAFMN
O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1	ZINC000022784465	563017229	/nfs/dbraw/zinc/01/72/29/563017229.db2.gz	KHDYAXVQLGMFHT-DEOSSOPVSA-N	0	1	454.571	3.058	3	0		JGAFMN
COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H]1CN2	ZINC000022933262	563018635	/nfs/dbraw/zinc/01/86/35/563018635.db2.gz	DPWMWVBVQVDTJY-CVDCTZTESA-N	0	1	456.974	3.320	1	0		JGAFMN
COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)cc(OC)c1	ZINC000025966622	563020548	/nfs/dbraw/zinc/02/05/48/563020548.db2.gz	RZSDHOFWYJGFST-BDYUSTAISA-N	0	1	487.600	3.470	1	0		JGAFMN
COc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@H](COc3ccc4c(c3)OCO4)C1)CC2	ZINC000026825357	563035985	/nfs/dbraw/zinc/03/59/85/563035985.db2.gz	NHHCBWWHZWJCEY-SFHVURJKSA-N	0	1	468.550	3.108	1	0		JGAFMN
COc1c(N2C[C@H]3CCC[N@H+](C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000028393377	563063673	/nfs/dbraw/zinc/06/36/73/563063673.db2.gz	VFRFLHZIVFPKAP-JLTOFOAXSA-N	0	1	467.497	3.073	1	0		JGAFMN
COc1c(N2C[C@H]3CCC[N@@H+](C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21	ZINC000028393377	563063675	/nfs/dbraw/zinc/06/36/75/563063675.db2.gz	VFRFLHZIVFPKAP-JLTOFOAXSA-N	0	1	467.497	3.073	1	0		JGAFMN
COc1ccc(NCc2ncc[nH]2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000028525733	563067649	/nfs/dbraw/zinc/06/76/49/563067649.db2.gz	SAHYNHFAOFTPKF-UHFFFAOYSA-N	0	1	463.538	3.154	1	0		JGAFMN
CCc1nc(N)nc(N2CCOCC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1	ZINC000028572378	563071367	/nfs/dbraw/zinc/07/13/67/563071367.db2.gz	NBVDDNWUTHICGY-UHFFFAOYSA-N	0	1	467.595	3.140	1	0		JGAFMN
Nc1nc(N)c2c(cccc2OCC2CCN(S(=O)(=O)c3cccc4ccccc43)CC2)n1	ZINC000028971820	563089677	/nfs/dbraw/zinc/08/96/77/563089677.db2.gz	RKHHREMVABDTNO-UHFFFAOYSA-N	0	1	463.563	3.427	1	0		JGAFMN
CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1	ZINC000029128813	563096519	/nfs/dbraw/zinc/09/65/19/563096519.db2.gz	BZUIGXZUUGQBLL-UHFFFAOYSA-N	0	1	494.987	3.350	1	0		JGAFMN
CC(C)[C@@H](N)C(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O	ZINC000029481250	563105361	/nfs/dbraw/zinc/10/53/61/563105361.db2.gz	ZRPNQUMHHCJZJS-IBOXJLQUSA-N	0	1	467.906	3.335	1	0		JGAFMN
CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccc(F)cc4)[nH]c32)cc1	ZINC000034000152	563111586	/nfs/dbraw/zinc/11/15/86/563111586.db2.gz	JTQQGQJIOVUSHE-UHFFFAOYSA-N	0	1	468.510	3.419	1	0		JGAFMN
CN1CCNc2[nH+]c(CCOc3cc(C[C@H](CC(=O)[O-])c4ccc5c(c4)OCO5)on3)ccc21	ZINC000034074686	563112071	/nfs/dbraw/zinc/11/20/71/563112071.db2.gz	ZQAQMOMRTYIDJU-MRXNPFEDSA-N	0	1	466.494	3.083	1	0		JGAFMN
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000034637788	563114333	/nfs/dbraw/zinc/11/43/33/563114333.db2.gz	LRRYYLSDDWOPIE-UONOGXRCSA-N	0	1	484.393	3.056	1	0		JGAFMN
Cc1ccc(O)cc1Nc1cc(NCCN2CCN(C)CC2)nc(-n2cnc3ccccc32)n1	ZINC000036187680	563123969	/nfs/dbraw/zinc/12/39/69/563123969.db2.gz	TWPPSXBPGYMAFB-UHFFFAOYSA-N	0	1	458.570	3.232	1	0		JGAFMN
NC(=O)c1cccc([C@@]2(C3CCN(Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1	ZINC000040379893	563137357	/nfs/dbraw/zinc/13/73/57/563137357.db2.gz	BNIQGAKMYIPZLJ-DEOSSOPVSA-N	0	1	484.394	3.135	1	0		JGAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccsc2)CC1	ZINC000040421383	563141540	/nfs/dbraw/zinc/14/15/40/563141540.db2.gz	HRLDFMVGXMQTLP-UHFFFAOYSA-N	0	1	451.976	3.291	1	0		JGAFMN
Nc1nccc(-c2ccc3[nH]c([C@@H]4COc5ccc(C(=O)CCN6CCOCC6)cc5C4)nc3c2)n1	ZINC000049069883	563201130	/nfs/dbraw/zinc/20/11/30/563201130.db2.gz	PMGOPQPJDMOMKL-FQEVSTJZSA-N	0	1	484.560	3.226	1	0		JGAFMN
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CC[NH+](CC2CCCCC2)CC1	ZINC000049807533	563204215	/nfs/dbraw/zinc/20/42/15/563204215.db2.gz	KODNKGAUSNMURM-UHFFFAOYSA-N	0	1	451.571	3.288	1	0		JGAFMN
CCC(CC)C[NH+]1CCC(n2nnnc2CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000003809128	562928621	/nfs/dbraw/zinc/92/86/21/562928621.db2.gz	SWGURHZSYLUASQ-UHFFFAOYSA-N	0	1	478.601	3.476	1	0		JGAFMN
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)Cc3ccncc3)CC2)cc1	ZINC000013444765	562963938	/nfs/dbraw/zinc/96/39/38/562963938.db2.gz	LBCXFPZCIKKGSB-RUZDIDTESA-N	0	1	466.626	3.328	1	0		JGAFMN
CN1CCN(c2nc(NCCCc3ccccc3)nc(N[C@H]3CCc4ccc(O)cc4C3)n2)CC1	ZINC000013492556	562969788	/nfs/dbraw/zinc/96/97/88/562969788.db2.gz	HZAGOCHLMUSDKE-QHCPKHFHSA-N	0	1	473.625	3.343	1	0		JGAFMN
COc1cc2ncn([C@@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC	ZINC000013558912	562974504	/nfs/dbraw/zinc/97/45/04/562974504.db2.gz	UORGBTFRDPICBG-QGZVFWFLSA-N	0	1	467.522	3.248	1	0		JGAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(N5CCOCC5)cc4)CC3)c2c1	ZINC000013679099	562983976	/nfs/dbraw/zinc/98/39/76/562983976.db2.gz	DTUIKCYPLPUCPC-UHFFFAOYSA-N	0	1	493.608	3.005	1	0		JGAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc5ccccc5oc4=O)CC3)c2c1	ZINC000013679092	562983993	/nfs/dbraw/zinc/98/39/93/562983993.db2.gz	HNQJFNMZAOAKHB-UHFFFAOYSA-N	0	1	476.533	3.275	1	0		JGAFMN
COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)NC2CCCC2)cc1	ZINC000013746914	562988228	/nfs/dbraw/zinc/98/82/28/562988228.db2.gz	JZYDXWNTXJJACP-KSNOWIBYSA-N	0	1	466.534	3.324	1	0		JGAFMN
CCN(CC)C(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746946	562988252	/nfs/dbraw/zinc/98/82/52/562988252.db2.gz	CSMRGHZZEGLTNF-WDJPJFJCSA-N	0	1	454.523	3.134	1	0		JGAFMN
CCCN(C)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1	ZINC000013760918	562989680	/nfs/dbraw/zinc/98/96/80/562989680.db2.gz	FEMRGGRWGGXMND-ZPZUNKDASA-N	0	1	468.550	3.176	1	0		JGAFMN
CCCN(C)C(=O)C[N@H+]1C[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1	ZINC000013760915	562989707	/nfs/dbraw/zinc/98/97/07/562989707.db2.gz	XFZBUHCWARSVAA-ZPZUNKDASA-N	0	1	470.566	3.422	1	0		JGAFMN
CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2OC(F)(F)F)CC1	ZINC000013764526	562990462	/nfs/dbraw/zinc/99/04/62/562990462.db2.gz	YJFIAQMOQRSFTJ-UHFFFAOYSA-N	0	1	451.493	3.306	1	0		JGAFMN
COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3nc(C)ccc32)CC1	ZINC000013764616	562990519	/nfs/dbraw/zinc/99/05/19/562990519.db2.gz	YBGJFTRZZKYHBW-UHFFFAOYSA-N	0	1	480.588	3.412	1	0		JGAFMN
C[N@@H+]1CCC[C@@H]1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964794	563008890	/nfs/dbraw/zinc/00/88/90/563008890.db2.gz	RTHIORZAORGWSC-GOSISDBHSA-N	0	1	485.606	3.279	1	0		JGAFMN
C[N@H+]1CCC[C@@H]1CCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964794	563008892	/nfs/dbraw/zinc/00/88/92/563008892.db2.gz	RTHIORZAORGWSC-GOSISDBHSA-N	0	1	485.606	3.279	1	0		JGAFMN
COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(Cc1c(C)[nH]c3ccccc31)CC2	ZINC000020207434	563015891	/nfs/dbraw/zinc/01/58/91/563015891.db2.gz	LLEFFYSOVFFNKH-UHFFFAOYSA-N	0	1	491.617	3.434	1	0		JGAFMN
CN1CCN(C)CCn2cc(c3ccccc32)C2=C(c3cn(c4ccccc34)CC1)C(=O)NC2=O	ZINC000022930697	563018270	/nfs/dbraw/zinc/01/82/70/563018270.db2.gz	CNPLEVGVGWVFGT-UHFFFAOYSA-N	0	1	467.573	3.040	1	0		JGAFMN
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H]1CCC[NH2+]1)OC(=O)CCCCC	ZINC000027408188	563043403	/nfs/dbraw/zinc/04/34/03/563043403.db2.gz	OYABDMGSEYEQDF-ZWKOTPCHSA-N	0	1	451.497	3.488	1	0		JGAFMN
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2c(SC)ncc(C)c2=O)CC1	ZINC000027899001	563053161	/nfs/dbraw/zinc/05/31/61/563053161.db2.gz	JIHOQIMYXZMOPX-UHFFFAOYSA-N	0	1	458.628	3.198	1	0		JGAFMN
O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c21	ZINC000028338482	563060210	/nfs/dbraw/zinc/06/02/10/563060210.db2.gz	HVUNHTWEGZXFIG-UHFFFAOYSA-N	0	1	451.358	3.151	1	0		JGAFMN
Cc1cnc(C)n1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1	ZINC000028711460	563076501	/nfs/dbraw/zinc/07/65/01/563076501.db2.gz	SLBLVSSPDCNCSA-IBGZPJMESA-N	0	1	475.484	3.201	1	0		JGAFMN
CC[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)[C@@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1	ZINC000029327560	563100457	/nfs/dbraw/zinc/10/04/57/563100457.db2.gz	BORFDJJPVYFHPC-XSRCTALUSA-N	0	1	479.573	3.051	1	0		JGAFMN
COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCNCC3)cn2)c(F)c1	ZINC000036161658	563123165	/nfs/dbraw/zinc/12/31/65/563123165.db2.gz	UOIJVMPIYFAHNA-UHFFFAOYSA-N	0	1	466.488	3.471	1	0		JGAFMN
CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1	ZINC000036184813	563123758	/nfs/dbraw/zinc/12/37/58/563123758.db2.gz	BMCZMRJCAQTCOR-GXSJLCMTSA-N	0	1	450.376	3.004	1	0		JGAFMN
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(C(C)=O)cc3)cc1)N1CCC[C@@]21C(=O)OC	ZINC000036386472	563128788	/nfs/dbraw/zinc/12/87/88/563128788.db2.gz	DIXIQGJVFNAJFM-TZKYFUQOSA-N	0	1	460.530	3.240	3	0		JGAFMN
COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@H](CCSC)N(C(=O)CN)C2(C)C)c1	ZINC000042887504	563163302	/nfs/dbraw/zinc/16/33/02/563163302.db2.gz	JPSGPEKFSJPPJC-UTKZUKDTSA-N	0	1	487.670	3.311	1	0		JGAFMN
CCOC(=O)c1c2cc(CN3CCN(C)CC3)ccc2n(C)c1CS(=O)(=O)c1ccccc1	ZINC000058541025	563207089	/nfs/dbraw/zinc/20/70/89/563207089.db2.gz	YZOBHJRKWNHHMA-UHFFFAOYSA-N	0	1	469.607	3.076	1	0		JGAFMN
O=C(NC1CC1)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O	ZINC000061921098	563210895	/nfs/dbraw/zinc/21/08/95/563210895.db2.gz	MLDJSUWRPFDYSU-UHFFFAOYSA-N	0	1	493.629	3.411	3	0		JGAFMN
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@H](C(=O)NCCCN2CCOCC2)C1	ZINC000004078296	194375585	/nfs/dbraw/zinc/37/55/85/194375585.db2.gz	UFURVUSIFJQYLT-FQEVSTJZSA-N	0	1	461.006	3.354	3	0		JGAFMN
COc1cc2c(cc1OC)-c1c(=O)c3c(O)cc4c(c3oc1CO2)[C@@H](OC)[C@@H](O)C(C)(C)O4	ZINC000013436946	560216769	/nfs/dbraw/zinc/21/67/69/560216769.db2.gz	WEGGPFLVYOINNT-DHIUTWEWSA-N	0	1	456.447	3.295	1	0	biogenic,in-vitro	JGAFMN
COc1cc2c(cc1OC)-c1c(O)c3c(=O)cc4c(c-3oc1CO2)[C@@H](OC)[C@@H](O)C(C)(C)O4	ZINC000013436946	560216770	/nfs/dbraw/zinc/21/67/70/560216770.db2.gz	WEGGPFLVYOINNT-DHIUTWEWSA-N	0	1	456.447	3.295	1	0	biogenic,in-vitro	JGAFMN
Nc1cc(C2=NO[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)ccc1Cl	ZINC000013489888	562968974	/nfs/dbraw/zinc/96/89/74/562968974.db2.gz	JNASBJFBNVLJII-HXUWFJFHSA-N	0	1	470.938	3.368	1	0		JGAFMN
COc1cc2ncn([C@H]3CCCN(CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC	ZINC000013558913	562974507	/nfs/dbraw/zinc/97/45/07/562974507.db2.gz	UORGBTFRDPICBG-KRWDZBQOSA-N	0	1	467.522	3.248	1	0		JGAFMN
O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)[C@@H]1OC(=O)CC12CCCC2	ZINC000013650171	562981269	/nfs/dbraw/zinc/98/12/69/562981269.db2.gz	OKYUOPQSBVIWPC-NRFANRHFSA-N	0	1	456.612	3.191	1	0		JGAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1	ZINC000013679101	562983947	/nfs/dbraw/zinc/98/39/47/562983947.db2.gz	VAEZCFWPDODBFF-UHFFFAOYSA-N	0	1	474.565	3.354	1	0		JGAFMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1	ZINC000013735497	562985840	/nfs/dbraw/zinc/98/58/40/562985840.db2.gz	FSTJDHFKDBURPU-NLFFAJNJSA-N	0	1	451.611	3.255	1	0		JGAFMN
CC[C@@H](C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)N(C)C	ZINC000014952029	563007239	/nfs/dbraw/zinc/00/72/39/563007239.db2.gz	CKOYRIROPKBZLR-QORCZRPOSA-N	0	1	490.648	3.261	1	0		JGAFMN
O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCCC[NH+]2CCOCC2)ccc2c1CCCC2	ZINC000014964483	563008682	/nfs/dbraw/zinc/00/86/82/563008682.db2.gz	LTNJGAGBPOYXRU-UHFFFAOYSA-N	0	1	473.595	3.199	1	0		JGAFMN
CN[C@H](N)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1	ZINC000019332378	563014798	/nfs/dbraw/zinc/01/47/98/563014798.db2.gz	OCIMTGNIBJZERZ-UIOOFZCWSA-N	0	1	494.661	3.309	1	0		JGAFMN
COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1OC	ZINC000025967550	563020665	/nfs/dbraw/zinc/02/06/65/563020665.db2.gz	ZQDGLGFKYPXUCU-JYFHCDHNSA-N	0	1	487.600	3.470	1	0		JGAFMN
CN(C)C(=O)c1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1	ZINC000026832315	563036390	/nfs/dbraw/zinc/03/63/90/563036390.db2.gz	FUIYCLZYHPHVHS-RDGATRHJSA-N	0	1	497.617	3.073	1	0		JGAFMN
Cc1nnc(-c2cccnc2N2CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC2)o1	ZINC000027706758	563049557	/nfs/dbraw/zinc/04/95/57/563049557.db2.gz	KPWDDKVILBTFCD-UHFFFAOYSA-N	0	1	466.586	3.052	1	0		JGAFMN
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[NH2+]C[C@@H]3c3n[n-]c(=S)[nH]3)cc2)c2ccccc2n1	ZINC000028903221	563086428	/nfs/dbraw/zinc/08/64/28/563086428.db2.gz	FREFRJYSKQLKFN-PZJWPPBQSA-N	0	1	460.563	3.014	1	0		JGAFMN
CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc54)CC3)cc21	ZINC000028954160	563088092	/nfs/dbraw/zinc/08/80/92/563088092.db2.gz	INTNFBLOCHQCER-UHFFFAOYSA-N	0	1	460.578	3.485	1	0		JGAFMN
CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CS(=O)(=O)C[C@@H]3[C@@H]2c2ccccc2)CC1	ZINC000029254924	563099637	/nfs/dbraw/zinc/09/96/37/563099637.db2.gz	GAVLJSKMZGEFOA-HSKFNCJTSA-N	0	1	478.662	3.165	1	0		JGAFMN
C[NH+](C)C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4cc(N)c(F)cc4F)c3c2Cl)C1	ZINC000029555008	563106600	/nfs/dbraw/zinc/10/66/00/563106600.db2.gz	GSRSOYBUWQNHQE-UHFFFAOYSA-N	0	1	466.847	3.092	1	0		JGAFMN
O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1C(=O)C1CCCCC1	ZINC000040406168	563140170	/nfs/dbraw/zinc/14/01/70/563140170.db2.gz	PXISRFQXSJMITK-QFIPXVFZSA-N	0	1	475.033	3.066	1	0	in-vitro	JGAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040980217	563162465	/nfs/dbraw/zinc/16/24/65/563162465.db2.gz	MJSWUYVQRQFXAK-DQMJNTIXSA-N	0	1	463.582	3.025	1	0		JGAFMN
COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cc5c(cc(F)cc5F)[nH]4)CC3)c2n1	ZINC000045167642	563173281	/nfs/dbraw/zinc/17/32/81/563173281.db2.gz	ARQWUQAVGLAQCL-QFIPXVFZSA-N	0	1	481.503	3.326	1	0		JGAFMN
CN1CCN(Cc2c3c(nc4cc5c(cc42)OCCO5)-c2cc4ccccc4c(=O)n2C3)CC1	ZINC000058540835	563207074	/nfs/dbraw/zinc/20/70/74/563207074.db2.gz	UBENEGZLBRQLCJ-UHFFFAOYSA-N	0	1	454.530	3.097	1	0		JGAFMN
COc1cc2nc3c(c(CN4CCN(C)CC4)c2cc1OC)Cn1c-3cc2ccccc2c1=O	ZINC000058580941	563207679	/nfs/dbraw/zinc/20/76/79/563207679.db2.gz	SJBIOYDAMRNLMB-UHFFFAOYSA-N	0	1	456.546	3.343	1	0		JGAFMN