smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1nc(C[C@@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCN2C	ZINC000003961997	562931070	/nfs/dbraw/zinc/93/10/70/562931070.db2.gz	QXAYHAXWXRCLTG-KRWDZBQOSA-N	0	1	479.537	2.828	1	0		JFAFMN
CC[C@@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O	ZINC000011995556	562958222	/nfs/dbraw/zinc/95/82/22/562958222.db2.gz	FZWNMHWCZGKZRC-NLFFAJNJSA-N	0	1	450.539	2.834	1	0		JFAFMN
CC[C@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O	ZINC000011995557	562958276	/nfs/dbraw/zinc/95/82/76/562958276.db2.gz	FZWNMHWCZGKZRC-CJFMBICVSA-N	0	1	450.539	2.834	1	0		JFAFMN
Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(C(F)(F)F)cc5[nH]4)CC3=O)ccc12	ZINC000013439847	562962851	/nfs/dbraw/zinc/96/28/51/562962851.db2.gz	RVRVFCFMHAOXIO-UHFFFAOYSA-N	0	1	455.444	2.952	1	0		JFAFMN
N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1	ZINC000013488040	562968056	/nfs/dbraw/zinc/96/80/56/562968056.db2.gz	RNEHYHAJCZTRLI-VFHOHQAYSA-N	0	1	471.605	2.781	1	0		JFAFMN
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)N(C)c2ccccc2)cc1	ZINC000027102524	563040049	/nfs/dbraw/zinc/04/00/49/563040049.db2.gz	SJTVHJUFQDROJV-ZEQRLZLVSA-N	0	1	499.589	2.800	1	0		JFAFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12	ZINC000027523580	563045277	/nfs/dbraw/zinc/04/52/77/563045277.db2.gz	NGGJIUOECIKQHE-MDNUFGMLSA-N	0	1	459.550	2.539	1	0		JFAFMN
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)[C@@H](N)c2ccccc2)cc1	ZINC000028118306	563056632	/nfs/dbraw/zinc/05/66/32/563056632.db2.gz	WRSODZVLMZXXCP-QHCPKHFHSA-N	0	1	483.638	2.619	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(F)c1)N(C)[C@@H]2c1cccc(F)c1	ZINC000028118228	563056639	/nfs/dbraw/zinc/05/66/39/563056639.db2.gz	FULKUASFWUWDLU-OUYJLQGDSA-N	0	1	472.488	2.526	1	0		JFAFMN
CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cnc[nH]1)C(=O)c1nnc(C(C)(C)C)o1	ZINC000028264508	563059526	/nfs/dbraw/zinc/05/95/26/563059526.db2.gz	ZXJOORMPCRZDRS-MOPGFXCFSA-N	0	1	478.553	2.681	1	0		JFAFMN
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N(C)[C@@H]2CC[N@@H+](C)C2)c1	ZINC000028642568	563072999	/nfs/dbraw/zinc/07/29/99/563072999.db2.gz	CCKNGITYOWMMON-HXUWFJFHSA-N	0	1	491.592	2.766	1	0		JFAFMN
COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCC(=O)N2C(=O)C2CCCCC2)CC1	ZINC000036248179	563125019	/nfs/dbraw/zinc/12/50/19/563125019.db2.gz	HOPXAELUCJTOFM-QHCPKHFHSA-N	0	1	484.641	2.812	1	0	in-vitro	JFAFMN
COc1cc2c(cc1OC)CN(CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)[C@@H](C)C2	ZINC000038461400	563134653	/nfs/dbraw/zinc/13/46/53/563134653.db2.gz	CQSMMVCSCDSVCG-AWEZNQCLSA-N	0	1	474.525	2.780	1	0		JFAFMN
CN1CCN(c2nc3ccc(Cl)cc3c(NCCS(=O)(=O)Nc3ccccc3)n2)CC1	ZINC000045338059	563190737	/nfs/dbraw/zinc/19/07/37/563190737.db2.gz	NZJWHALWWHWBKF-UHFFFAOYSA-N	0	1	460.991	2.889	1	0		JFAFMN
CN(C)S(=O)(=O)c1cccc2c1OC[C@H](c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)C2	ZINC000049067309	563200781	/nfs/dbraw/zinc/20/07/81/563200781.db2.gz	ZXVSXGAZIUIFKJ-OAHLLOKOSA-N	0	1	450.524	2.571	1	0		JFAFMN
CN[C@H](CCO)Oc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC	ZINC000085626710	291484349	/nfs/dbraw/zinc/48/43/49/291484349.db2.gz	JITVBCJLUPSDDU-NLFFAJNJSA-N	0	1	461.555	2.602	1	0	biogenic,in-vitro	JFAFMN
CN1CCN(c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1	ZINC000004001671	562931838	/nfs/dbraw/zinc/93/18/38/562931838.db2.gz	UFZPJWSRQPFWOC-UHFFFAOYSA-N	0	1	454.596	2.928	3	0		JFAFMN
O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1	ZINC000013673354	562982861	/nfs/dbraw/zinc/98/28/61/562982861.db2.gz	TUZNCXRMWDUVNX-BFLUCZKCSA-N	0	1	469.541	2.767	1	0	in-vitro	JFAFMN
O=C1NC(=O)C(=Cc2cc(I)c(O)c(I)c2)S1	ZINC000013734223	562985647	/nfs/dbraw/zinc/98/56/47/562985647.db2.gz	IUWAJFUOHMKIES-CLTKARDFSA-N	0	1	473.029	2.925	1	0		JFAFMN
COc1cc(F)ccc1N1CCN(CCCNc2c3c(C)nn(C)c3ncc2C(=O)N(C)C)CC1	ZINC000013764600	562990572	/nfs/dbraw/zinc/99/05/72/562990572.db2.gz	JEHYIUUKVDHKND-UHFFFAOYSA-N	0	1	483.592	2.750	1	0		JFAFMN
O=C1[N-]C(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccccc4)CC3)cc2)S1	ZINC000027861499	563052195	/nfs/dbraw/zinc/05/21/95/563052195.db2.gz	PHWRVDBDMGQAGS-UNMCSNQZSA-N	0	1	455.580	2.579	1	0		JFAFMN
CS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000029476236	563104905	/nfs/dbraw/zinc/10/49/05/563104905.db2.gz	AJGBMNSETWGFFK-KNQAVFIVSA-N	0	1	498.070	2.642	1	0		JFAFMN
CCS(=O)(=O)NCCN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1ccc(C)cc1	ZINC000029484349	563105486	/nfs/dbraw/zinc/10/54/86/563105486.db2.gz	DTDKKHYARUVCFG-QPPBQGQZSA-N	0	1	491.679	2.687	1	0		JFAFMN
Cc1c2c(c(C)n1-c1ccccc1)c(=O)n(C)nc2OC[C@@H](O)CN1CCN(c2ccccc2)CC1	ZINC000031905625	563109051	/nfs/dbraw/zinc/10/90/51/563109051.db2.gz	LZILRVVNLIBKFM-DEOSSOPVSA-N	0	1	487.604	2.903	1	0		JFAFMN
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c1nccc2-c1cncnc1	ZINC000033820008	563110961	/nfs/dbraw/zinc/11/09/61/563110961.db2.gz	FVUIQVPDBGFGLM-MRXNPFEDSA-N	0	1	454.490	2.576	1	0		JFAFMN
O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)NCCc2ccccc2)C1=O	ZINC000040847554	563149469	/nfs/dbraw/zinc/14/94/69/563149469.db2.gz	ZWEFYKMOYMKLKS-SFHVURJKSA-N	0	1	467.572	2.608	1	0		JFAFMN
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2	ZINC000042201292	563162630	/nfs/dbraw/zinc/16/26/30/563162630.db2.gz	LYRJEVGXXUHVHG-UHFFFAOYSA-N	0	1	474.613	2.561	1	0		JFAFMN
O=C1CC2(CCCC2)[C@@H](O)C(=O)N1CCCCN1CCN(c2nsc3ccccc32)CC1	ZINC000001545114	562921000	/nfs/dbraw/zinc/92/10/00/562921000.db2.gz	JFLFNSMJIVQGSO-NRFANRHFSA-N	0	1	456.612	2.879	1	0		JFAFMN
Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21	ZINC000006577442	562937804	/nfs/dbraw/zinc/93/78/04/562937804.db2.gz	JRDBJZWWBJBFCB-UHFFFAOYSA-N	0	1	468.985	2.899	3	0		JFAFMN
Nc1nc(NC[C@@H]2CC[C@@H]3CN(c4cc(F)cc(F)c4)CCN3C2)nc2nc(-c3ccco3)nn21	ZINC000013585879	562976393	/nfs/dbraw/zinc/97/63/93/562976393.db2.gz	UHIOPNXEQKHQDI-WMLDXEAASA-N	0	1	481.511	2.652	1	0		JFAFMN
Nc1nc(N2CCN3C[C@H](COc4cccc5cnccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585832	562976471	/nfs/dbraw/zinc/97/64/71/562976471.db2.gz	LBDWEHSOAXQGLV-MJGOQNOKSA-N	0	1	497.563	2.889	1	0		JFAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5c(c4)OCO5)CC3)c2c1	ZINC000013679090	562983987	/nfs/dbraw/zinc/98/39/87/562983987.db2.gz	DDFVILDYNDAEIK-UHFFFAOYSA-N	0	1	452.511	2.897	1	0		JFAFMN
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CC[NH+](CC2CCCC2)CC1	ZINC000013833412	563000510	/nfs/dbraw/zinc/00/05/10/563000510.db2.gz	LGXFNIOMWWLRPX-UHFFFAOYSA-N	0	1	452.559	2.691	1	0		JFAFMN
C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000015952273	563012664	/nfs/dbraw/zinc/01/26/64/563012664.db2.gz	WRUFFKUWLVOTDP-RDJZCZTQSA-N	0	1	486.569	2.553	3	0		JFAFMN
CCOC(=O)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c21	ZINC000026000118	563021289	/nfs/dbraw/zinc/02/12/89/563021289.db2.gz	QRHOCHMSEWPWNA-UHFFFAOYSA-N	0	1	459.934	2.735	1	0		JFAFMN
[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccccc4s3)CC[C@H]12)c1ccccc1	ZINC000026378176	563026413	/nfs/dbraw/zinc/02/64/13/563026413.db2.gz	PDWQJRCFNFMFAZ-OLMNPRSZSA-N	0	1	480.571	2.874	1	0		JFAFMN
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1	ZINC000027102800	563040041	/nfs/dbraw/zinc/04/00/41/563040041.db2.gz	VSXPKEAEKKFCQL-GOTSBHOMSA-N	0	1	485.562	2.775	1	0		JFAFMN
Nc1ncc(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1	ZINC000028566560	563069754	/nfs/dbraw/zinc/06/97/54/563069754.db2.gz	WMTBWCPNTNBRRH-JTHBVZDNSA-N	0	1	477.634	2.925	1	0		JFAFMN
Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O	ZINC000028567735	563069856	/nfs/dbraw/zinc/06/98/56/563069856.db2.gz	LRAYIUHUAWSEDX-UHFFFAOYSA-N	0	1	468.524	2.554	1	0	in-vivo	JFAFMN
CC(=O)Oc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1	ZINC000029410137	563103138	/nfs/dbraw/zinc/10/31/38/563103138.db2.gz	AQLZYLWCOZOOQJ-FQEVSTJZSA-N	0	1	454.479	2.649	1	0		JFAFMN
CCN(C(=O)c1ccccn1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000040423412	563142382	/nfs/dbraw/zinc/14/23/82/563142382.db2.gz	OMPPZXQAFLJSTP-UHFFFAOYSA-N	0	1	461.453	2.531	1	0		JFAFMN
COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3cccc(F)c3C(N)=O)n1)N(C(=O)CN)CC2	ZINC000040865006	563150870	/nfs/dbraw/zinc/15/08/70/563150870.db2.gz	CDXYAHJJGRNDCW-UHFFFAOYSA-N	0	1	490.499	2.540	1	0		JFAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCCN4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2	ZINC000040897536	563154187	/nfs/dbraw/zinc/15/41/87/563154187.db2.gz	IDQWWSHQGMFFLA-GUDIYSKTSA-N	0	1	480.609	2.503	1	0		JFAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040977005	563162235	/nfs/dbraw/zinc/16/22/35/563162235.db2.gz	RTLICCGNCCEJIN-QFWMQHCXSA-N	0	1	464.566	2.992	1	0		JFAFMN
COc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1N1CCN(C)CC1	ZINC000045193895	563176871	/nfs/dbraw/zinc/17/68/71/563176871.db2.gz	XRVMVMRUPSSQCZ-UHFFFAOYSA-N	0	1	468.949	2.872	1	0		JFAFMN
COc1ccc(-n2cc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)nn2)cc1	ZINC000045300800	563185667	/nfs/dbraw/zinc/18/56/67/563185667.db2.gz	SVQDOKCNDNQSHT-UHFFFAOYSA-N	0	1	464.570	2.617	1	0		JFAFMN
COc1ccc(Nc2ncc(OC)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1	ZINC000045322663	563188584	/nfs/dbraw/zinc/18/85/84/563188584.db2.gz	WFESBHKOUXYDFN-UHFFFAOYSA-N	0	1	463.542	2.832	1	0		JFAFMN
O=C(CSc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]1)Nc1nccs1	ZINC000012484034	562960297	/nfs/dbraw/zinc/96/02/97/562960297.db2.gz	STBDGRDQNSSTBD-UHFFFAOYSA-N	0	1	464.598	2.834	3	0		JFAFMN
Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3=O)ccc12	ZINC000013439851	562962897	/nfs/dbraw/zinc/96/28/97/562962897.db2.gz	JYULZYNKIKLNAS-UHFFFAOYSA-N	0	1	466.343	2.695	1	0		JFAFMN
Nc1nc(N2CCN3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585840	562976388	/nfs/dbraw/zinc/97/63/88/562976388.db2.gz	VYFAKYCVMRPFBH-PXNSSMCTSA-N	0	1	497.563	2.889	1	0		JFAFMN
CCOC(=O)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CCN(C)CC2)s1	ZINC000013588757	562977803	/nfs/dbraw/zinc/97/78/03/562977803.db2.gz	DTJUDRSFSYHFMO-UHFFFAOYSA-N	0	1	480.550	2.810	1	0		JFAFMN
COc1ccc(Cl)cc1N1CCN(CCCCNc2c(=O)n(C)nc(C)c2C(C)=O)CC1	ZINC000013863393	563003330	/nfs/dbraw/zinc/00/33/30/563003330.db2.gz	LQABNCQTZIOQJK-UHFFFAOYSA-N	0	1	461.994	2.968	1	0		JFAFMN
COc1cc(CN2CCN(C)CC2)ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O	ZINC000022935307	563018892	/nfs/dbraw/zinc/01/88/92/563018892.db2.gz	MKYSTGBUIVLGLY-UHFFFAOYSA-N	0	1	476.533	2.779	1	0		JFAFMN
COc1ccc2nc([S@@](=O)Cc3cc(N4CCOCC4)c(Br)cn3)[nH]c2c1	ZINC000026156044	563022660	/nfs/dbraw/zinc/02/26/60/563022660.db2.gz	LBGDTLMCFSORAE-HHHXNRCGSA-N	0	1	451.346	2.873	1	0		JFAFMN
CCOC(=O)C(CC(=O)c1cc(OC)ccc1NCc1ccccc1)(NC(C)=O)C(=O)OCC	ZINC000026655076	563032256	/nfs/dbraw/zinc/03/22/56/563032256.db2.gz	AGATUEABLGMGSD-UHFFFAOYSA-N	0	1	470.522	2.881	1	0		JFAFMN
N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)[C@H](N)c2ccccc2)cc1	ZINC000028118301	563056635	/nfs/dbraw/zinc/05/66/35/563056635.db2.gz	WRSODZVLMZXXCP-HSZRJFAPSA-N	0	1	483.638	2.619	1	0		JFAFMN
CCc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O	ZINC000028567851	563069842	/nfs/dbraw/zinc/06/98/42/563069842.db2.gz	XBPMJUGEGKXVII-UHFFFAOYSA-N	0	1	482.551	2.808	1	0		JFAFMN
CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c(O)cccc3oc2-c2ccccc2)O[C@@H](C)[C@@H]1OC(C)=O	ZINC000028875858	563084390	/nfs/dbraw/zinc/08/43/90/563084390.db2.gz	RHVGJWJFZDNMOS-NIKYMLFTSA-N	0	1	484.457	2.514	1	0		JFAFMN
O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c([C@H]2C=CS(=O)(=O)CC2)c(F)c1	ZINC000034271599	563112824	/nfs/dbraw/zinc/11/28/24/563112824.db2.gz	FPNOSZATWWZDDC-ONGXEEELSA-N	0	1	452.451	2.888	1	0		JFAFMN
COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCC4)CC1	ZINC000034800927	563115475	/nfs/dbraw/zinc/11/54/75/563115475.db2.gz	FMFSSCQBCGJILE-UHFFFAOYSA-N	0	1	471.652	2.974	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1	ZINC000040424572	563142849	/nfs/dbraw/zinc/14/28/49/563142849.db2.gz	UGNZNIIHSFXBJI-XZOQPEGZSA-N	0	1	450.539	2.604	1	0		JFAFMN
COc1ccc2[nH+]ccc(NCC3(O)CC[NH+](CCc4ccc5c(c4)OCCO5)CC3)c2n1	ZINC000045202817	563179040	/nfs/dbraw/zinc/17/90/40/563179040.db2.gz	SXXWLWPROFVCGU-UHFFFAOYSA-N	0	1	450.539	2.891	1	0		JFAFMN
Cc1ccccc1OCCCN1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000045289622	563184647	/nfs/dbraw/zinc/18/46/47/563184647.db2.gz	PHVVKNHJXXFSOT-VWLOTQADSA-N	0	1	471.552	2.839	1	0		JFAFMN
Cc1ccccc1OCCCN1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000045289620	563184687	/nfs/dbraw/zinc/18/46/87/563184687.db2.gz	PHVVKNHJXXFSOT-RUZDIDTESA-N	0	1	471.552	2.839	1	0		JFAFMN
CS(=O)(=O)c1ccc(CN2C(=O)NC3(C[C@H]4CC[C@@H](C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1	ZINC000045290678	563184932	/nfs/dbraw/zinc/18/49/32/563184932.db2.gz	WVSLKXLLNUFKAW-QLCVBSLISA-N	0	1	489.544	2.986	1	0		JFAFMN
O[C@@](Cn1cncn1)(CN1CCN(CCCCOc2ccccc2)CC1)c1ccc(F)cc1F	ZINC000045298458	563185061	/nfs/dbraw/zinc/18/50/61/563185061.db2.gz	STQAMEAEDCXALK-RUZDIDTESA-N	0	1	471.552	2.921	1	0		JFAFMN
O[C@](Cn1cncn1)(CN1CCN(CCCCOc2ccccc2)CC1)c1ccc(F)cc1F	ZINC000045298460	563185103	/nfs/dbraw/zinc/18/51/03/563185103.db2.gz	STQAMEAEDCXALK-VWLOTQADSA-N	0	1	471.552	2.921	1	0		JFAFMN
O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1	ZINC000013490009	562969071	/nfs/dbraw/zinc/96/90/71/562969071.db2.gz	LOSOVXONSYGDJN-UHFFFAOYSA-N	0	1	462.472	2.843	1	0		JFAFMN
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N3CCOCC3)cc2)CC1	ZINC000013679121	562983941	/nfs/dbraw/zinc/98/39/41/562983941.db2.gz	BQJVXLMFXRFJSZ-UHFFFAOYSA-N	0	1	452.599	2.864	1	0		JFAFMN
CN1CCC[C@H](C(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4[C@@H](O)C[C@]32C)C1	ZINC000013783932	562992882	/nfs/dbraw/zinc/99/28/82/562992882.db2.gz	FMTCXQTXVCANEY-SGKHKVJCSA-N	0	1	487.637	2.674	1	0		JFAFMN
O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](C[C@@H]5CCCCO5)CC4)cc3cc-2[n-]1	ZINC000013833437	563000467	/nfs/dbraw/zinc/00/04/67/563000467.db2.gz	UBHJOFFKKNLEFI-FQEVSTJZSA-N	0	1	492.584	2.609	1	0		JFAFMN
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCNCC3)c3ccccc32)c2ccccc12	ZINC000013974598	563004866	/nfs/dbraw/zinc/00/48/66/563004866.db2.gz	HLGMXGTZZOBOSI-FQEVSTJZSA-N	0	1	451.548	2.573	1	0		JFAFMN
O=C(Nc1cc(Br)ccc1N1CCN(CCO)CC1)c1cc2ccccc2oc1=O	ZINC000014962069	563008432	/nfs/dbraw/zinc/00/84/32/563008432.db2.gz	OIXRHSBEQHAKPC-UHFFFAOYSA-N	0	1	472.339	2.922	1	0		JFAFMN
CCNC(=O)CN1c2cc(-c3c(N)nc(N)nc3CC)ccc2O[C@](C)(c2cc(F)cc(F)c2)C1=O	ZINC000014966458	563009260	/nfs/dbraw/zinc/00/92/60/563009260.db2.gz	YSDAMWLCNDERLC-RUZDIDTESA-N	0	1	496.518	2.926	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966430	563009286	/nfs/dbraw/zinc/00/92/86/563009286.db2.gz	CAJZACFJOXOVAH-HSZRJFAPSA-N	0	1	455.465	2.782	1	0		JFAFMN
CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@@H](c2ccccc2)n2nnn(CC)c2=O)CC1	ZINC000026385462	563027001	/nfs/dbraw/zinc/02/70/01/563027001.db2.gz	FONZYKBMHXTAGV-DEOSSOPVSA-N	0	1	492.624	2.973	1	0		JFAFMN
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC2CCCCC2)cc1	ZINC000027106866	563040352	/nfs/dbraw/zinc/04/03/52/563040352.db2.gz	XFTWEVMSQCRDSF-GOTSBHOMSA-N	0	1	491.610	2.586	1	0		JFAFMN
CO[P@@](=O)(N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F	ZINC000027725590	563050452	/nfs/dbraw/zinc/05/04/52/563050452.db2.gz	LNMWZPXSXFGLJI-AWDQROCPSA-N	0	1	457.389	2.759	1	0		JFAFMN
O=C1[N-]C(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccccc4)CC3)cc2)S1	ZINC000027861507	563052155	/nfs/dbraw/zinc/05/21/55/563052155.db2.gz	PHWRVDBDMGQAGS-RBBKRZOGSA-N	0	1	455.580	2.579	1	0		JFAFMN
O=c1ccn([C@@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1	ZINC000028528494	563068273	/nfs/dbraw/zinc/06/82/73/563068273.db2.gz	TUZNCXRMWDUVNX-GSLIJJQTSA-N	0	1	469.541	2.767	1	0		JFAFMN
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000031905088	563108995	/nfs/dbraw/zinc/10/89/95/563108995.db2.gz	HOPYOUDXKXJONB-UDRUKRDSSA-N	0	1	484.552	2.715	1	0		JFAFMN
COc1cccc(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c32)n1	ZINC000033820026	563110959	/nfs/dbraw/zinc/11/09/59/563110959.db2.gz	DVVHTTHAOYCVRL-UHFFFAOYSA-N	0	1	469.501	2.801	1	0		JFAFMN
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@H]3CCC[N@H+](C)C3)cc2)nc1	ZINC000040421783	563141640	/nfs/dbraw/zinc/14/16/40/563141640.db2.gz	RBEUBPYHUQPKDJ-SFHVURJKSA-N	0	1	463.581	2.818	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040424570	563142809	/nfs/dbraw/zinc/14/28/09/563142809.db2.gz	UGNZNIIHSFXBJI-DHIUTWEWSA-N	0	1	450.539	2.604	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1	ZINC000040980330	563162397	/nfs/dbraw/zinc/16/23/97/563162397.db2.gz	DPQUATRKCICZPZ-FGZHOGPDSA-N	0	1	452.580	2.975	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1	ZINC000040980332	563162450	/nfs/dbraw/zinc/16/24/50/563162450.db2.gz	DPQUATRKCICZPZ-VXKWHMMOSA-N	0	1	452.580	2.975	1	0		JFAFMN
CN1CCN(c2ccc(-c3cnc4ccn(S(=O)(=O)c5cccc6nonc65)c4c3)cn2)CC1	ZINC000043009210	563163945	/nfs/dbraw/zinc/16/39/45/563163945.db2.gz	CRXFYGMLTVAQJD-UHFFFAOYSA-N	0	1	475.534	2.623	1	0		JFAFMN
NC(=O)c1ccccc1Nc1nc(Nc2cccc(N3CCN(CCO)CC3)c2)ncc1Cl	ZINC000045191558	563175936	/nfs/dbraw/zinc/17/59/36/563175936.db2.gz	WDNXEAFLBLPCQM-UHFFFAOYSA-N	0	1	467.961	2.830	1	0		JFAFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccc(C)[nH]c2=O)CC1	ZINC000045496566	563195824	/nfs/dbraw/zinc/19/58/24/563195824.db2.gz	AICYJQTUJDSUTM-UHFFFAOYSA-N	0	1	476.961	2.639	1	0		JFAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCN4CCN(c5ccccc5)CC4)C(=O)[C@H]31)[C@H](C)C2	ZINC000058539333	563207104	/nfs/dbraw/zinc/20/71/04/563207104.db2.gz	WYGBIRAMGFCIIV-CFCGIFGPSA-N	0	1	465.594	2.718	1	0		JFAFMN
Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@H]1C[C@]2(C)[C@H]3[C@@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O	ZINC000014681025	571718868	/nfs/dbraw/zinc/71/88/68/571718868.db2.gz	PBSFHHQIJGTBQH-LOFVENCDSA-N	0	1	452.931	2.682	1	0	endogenous,in-man	JFAFMN
COc1ccc2ccccc2c1CN1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1	ZINC000012031811	562958730	/nfs/dbraw/zinc/95/87/30/562958730.db2.gz	QVLOYTCRYAGEST-JOCHJYFZSA-N	0	1	457.600	2.745	1	0		JFAFMN
C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C	ZINC000013581849	562975787	/nfs/dbraw/zinc/97/57/87/562975787.db2.gz	HIHPOLCVAWABTN-KVJIRVJXSA-N	0	1	456.631	2.652	1	0		JFAFMN
CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1	ZINC000013657186	562982016	/nfs/dbraw/zinc/98/20/16/562982016.db2.gz	HMSVFJMOSBAOCY-WMZOPIPTSA-N	0	1	486.569	2.758	3	0		JFAFMN
COc1cc(F)ccc1N1CCN(CCCNc2c3nc(C)n(C)c3ncc2C(=O)N(C)C)CC1	ZINC000013764608	562990505	/nfs/dbraw/zinc/99/05/05/562990505.db2.gz	WVWJSNRBDAWBBF-UHFFFAOYSA-N	0	1	483.592	2.750	1	0		JFAFMN
O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN([C@H](c2ccccc2)c2ccncc2)CC1	ZINC000026576095	563030496	/nfs/dbraw/zinc/03/04/96/563030496.db2.gz	YSOVKHHHOJIKLJ-AOYPEHQESA-N	0	1	494.603	2.780	1	0		JFAFMN
CC(C)(C)c1nc(N2CCN(CCCCn3cc(Cl)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1	ZINC000028567691	563069850	/nfs/dbraw/zinc/06/98/50/563069850.db2.gz	BZVWETBNKDFSQG-UHFFFAOYSA-N	0	1	488.942	2.899	1	0		JFAFMN
O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c-3n[nH]c2-c2ccno2)C(=O)O1)c1ccno1	ZINC000028949358	563086789	/nfs/dbraw/zinc/08/67/89/563086789.db2.gz	CMDQUAIMZUMSDZ-HNNXBMFYSA-N	0	1	460.450	2.964	1	0		JFAFMN
CN1C[C@H](C(=O)N2CCN(c3cccc(=O)n3C)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21	ZINC000029038696	563091005	/nfs/dbraw/zinc/09/10/05/563091005.db2.gz	CVRHJJACAHBCKK-HGHGUNKESA-N	0	1	480.012	2.829	1	0		JFAFMN
COCCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c1	ZINC000029040917	563091444	/nfs/dbraw/zinc/09/14/44/563091444.db2.gz	ATQHXGKVDGVPFR-UHFFFAOYSA-N	0	1	477.569	2.561	1	0		JFAFMN
CN(C)S(=O)(=O)Oc1c2c(c(O)c3ncccc31)C(=O)N(Cc1ccc(F)cc1)C21CC1	ZINC000038147694	563131812	/nfs/dbraw/zinc/13/18/12/563131812.db2.gz	UYXRWKBJDQYPRT-UHFFFAOYSA-N	0	1	457.483	2.910	1	0		JFAFMN
C[C@@H]1C[C@@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccncc5)C[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000040810564	563148674	/nfs/dbraw/zinc/14/86/74/563148674.db2.gz	QLVFVCHGFSLOFQ-VFZWQECSSA-N	0	1	477.605	2.959	1	0		JFAFMN
COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@H](C2)N3C)cc(OC)c1OC	ZINC000040866978	563151324	/nfs/dbraw/zinc/15/13/24/563151324.db2.gz	WAJCMVOJBHUQJX-FSWJOOFCSA-N	0	1	497.544	2.700	1	0		JFAFMN
C[C@@H]1CCCCN1S(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc21	ZINC000045339215	563190941	/nfs/dbraw/zinc/19/09/41/563190941.db2.gz	BCYXGFUHEVHSPR-MRXNPFEDSA-N	0	1	467.039	2.651	1	0		JFAFMN
O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1	ZINC000045484195	563195337	/nfs/dbraw/zinc/19/53/37/563195337.db2.gz	XWZNKQSARMNAJJ-UHFFFAOYSA-N	0	1	458.559	2.959	1	0		JFAFMN
Nc1n[nH]c2nc3scc(-c4cc(Cl)cc(I)c4O)n3c(=O)c12	ZINC000049089061	563201808	/nfs/dbraw/zinc/20/18/08/563201808.db2.gz	GYZXZUAAEXOOCF-UHFFFAOYSA-N	0	1	459.656	2.845	1	0		JFAFMN
CC[C@@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O	ZINC000011995558	562958209	/nfs/dbraw/zinc/95/82/09/562958209.db2.gz	FZWNMHWCZGKZRC-CPJSRVTESA-N	0	1	450.539	2.834	1	0		JFAFMN
CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C	ZINC000013522458	562971022	/nfs/dbraw/zinc/97/10/22/562971022.db2.gz	SUICSKLUDUYMQZ-UHFFFAOYSA-N	0	1	463.586	2.543	1	0		JFAFMN
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(C[NH3+])c4)c3O)[nH]c2c1	ZINC000014957064	563007921	/nfs/dbraw/zinc/00/79/21/563007921.db2.gz	WKBNDTZOSOKKIY-KRWDZBQOSA-N	0	1	473.489	2.988	1	0		JFAFMN
CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@H](c2ccccc2)n2nnn(CC)c2=O)CC1	ZINC000026385466	563027029	/nfs/dbraw/zinc/02/70/29/563027029.db2.gz	FONZYKBMHXTAGV-XMMPIXPASA-N	0	1	492.624	2.973	1	0		JFAFMN
CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1	ZINC000027648139	563048392	/nfs/dbraw/zinc/04/83/92/563048392.db2.gz	LBGOTEBYPFBEJC-DMEQXSTQSA-N	0	1	490.948	2.960	1	0		JFAFMN
Cn1nc(C[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCN2	ZINC000034209301	563112510	/nfs/dbraw/zinc/11/25/10/563112510.db2.gz	AHZHHMWUUGETMN-MRXNPFEDSA-N	0	1	465.510	2.804	1	0		JFAFMN
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(C[NH3+])ccc4O)c3O)[nH]c2c1	ZINC000034249645	563112719	/nfs/dbraw/zinc/11/27/19/563112719.db2.gz	TYHGJVDXHMXVKT-CQSZACIVSA-N	0	1	489.488	2.694	1	0		JFAFMN
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)N1CCC[C@@]21C(=O)OC	ZINC000036386509	563128815	/nfs/dbraw/zinc/12/88/15/563128815.db2.gz	IISGOVPHVZRYLO-TZKYFUQOSA-N	0	1	492.528	2.774	3	0		JFAFMN
COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(C(C)=O)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	ZINC000036386502	563128824	/nfs/dbraw/zinc/12/88/24/563128824.db2.gz	SELBCIHJDDGSIT-TZKYFUQOSA-N	0	1	476.529	2.858	3	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040424566	563142852	/nfs/dbraw/zinc/14/28/52/563142852.db2.gz	UGNZNIIHSFXBJI-PKTZIBPZSA-N	0	1	450.539	2.604	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1	ZINC000040980334	563162446	/nfs/dbraw/zinc/16/24/46/563162446.db2.gz	DPQUATRKCICZPZ-FCHUYYIVSA-N	0	1	452.580	2.975	1	0		JFAFMN
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCNCC3)c3ccccc32)c2ccccc12	ZINC000042893089	563163688	/nfs/dbraw/zinc/16/36/88/563163688.db2.gz	HLGMXGTZZOBOSI-HXUWFJFHSA-N	0	1	451.548	2.573	1	0		JFAFMN
Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21	ZINC000043024806	563165423	/nfs/dbraw/zinc/16/54/23/563165423.db2.gz	RHJNQTDEEXCGSA-UHFFFAOYSA-N	0	1	469.545	2.818	1	0		JFAFMN
COc1ccc2nccc(NC(=O)C3(O)CCC(NCc4ncc5c(c4Cl)OCCO5)CC3)c2n1	ZINC000045167381	563173183	/nfs/dbraw/zinc/17/31/83/563173183.db2.gz	OGRTUUWQGAHUJI-UHFFFAOYSA-N	0	1	499.955	2.860	1	0		JFAFMN
COc1ccc(CNc2ncnc3c2cc(NS(C)(=O)=O)c(OC)c3CCO)cc1Cl	ZINC000045357697	563192560	/nfs/dbraw/zinc/19/25/60/563192560.db2.gz	XRVGSIGUKZJRCJ-UHFFFAOYSA-N	0	1	466.947	2.819	1	0		JFAFMN
O=c1[nH]c2c(cccc2F)n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1	ZINC000045497076	563195908	/nfs/dbraw/zinc/19/59/08/563195908.db2.gz	SZMMDBAEOIFVNU-UHFFFAOYSA-N	0	1	458.559	2.959	1	0		JFAFMN
CCN(C(=O)c1ccncc1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000045505746	563196292	/nfs/dbraw/zinc/19/62/92/563196292.db2.gz	RYRRGKULNSKKHS-UHFFFAOYSA-N	0	1	461.453	2.531	1	0		JFAFMN
CN(C)S(=O)(=O)c1cccc2c1OC[C@@H](c1nc3cc(-c4ccnc(N)n4)ccc3[nH]1)C2	ZINC000049067311	563200785	/nfs/dbraw/zinc/20/07/85/563200785.db2.gz	ZXVSXGAZIUIFKJ-HNNXBMFYSA-N	0	1	450.524	2.571	1	0		JFAFMN
CN1CCN(c2ccc(-c3cnc4c(c3)N(S(=O)(=O)c3cc(F)ccc3F)CCN4)cn2)CC1	ZINC000049918335	563204715	/nfs/dbraw/zinc/20/47/15/563204715.db2.gz	YNBJXHBCGCJJCD-UHFFFAOYSA-N	0	1	486.548	2.794	1	0		JFAFMN
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)C[C@@H]1C(N)=O	ZINC000058555082	563207262	/nfs/dbraw/zinc/20/72/62/563207262.db2.gz	WKIVNYVECBOILW-GOSISDBHSA-N	0	1	458.925	2.776	1	0		JFAFMN
CC(C)C[NH+]1CCC(n2nnnc2CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000003809126	562928635	/nfs/dbraw/zinc/92/86/35/562928635.db2.gz	JFXOBMPINYYVEI-UHFFFAOYSA-N	0	1	450.547	2.695	1	0		JFAFMN
Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(OC(F)(F)F)cc5[nH]4)CC3=O)ccc12	ZINC000013439845	562962801	/nfs/dbraw/zinc/96/28/01/562962801.db2.gz	SFMNDKIGLPKBDQ-UHFFFAOYSA-N	0	1	471.443	2.831	1	0		JFAFMN
N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2n[nH]cc2C1)C(c1ccccc1)c1ccccc1	ZINC000013488039	562968089	/nfs/dbraw/zinc/96/80/89/562968089.db2.gz	RNEHYHAJCZTRLI-YZXAJQSBSA-N	0	1	471.605	2.781	1	0		JFAFMN
Nc1nc(N2CCN3C[C@@H](COc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585821	562976405	/nfs/dbraw/zinc/97/64/05/562976405.db2.gz	YWZNMVWFXLDPBH-HOCLYGCPSA-N	0	1	482.495	2.619	1	0		JFAFMN
Nc1nc(N2CCN3C[C@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585842	562976486	/nfs/dbraw/zinc/97/64/86/562976486.db2.gz	VYFAKYCVMRPFBH-XLIONFOSSA-N	0	1	497.563	2.889	1	0		JFAFMN
COC(=O)CCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000013682646	562984277	/nfs/dbraw/zinc/98/42/77/562984277.db2.gz	JWLPYRVSIKYJQV-UHFFFAOYSA-N	0	1	458.355	2.821	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1	ZINC000013813880	562996120	/nfs/dbraw/zinc/99/61/20/562996120.db2.gz	ZEWPCTBEIMKDSX-YQXZIBMNSA-N	0	1	472.488	2.526	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1	ZINC000013813895	562996183	/nfs/dbraw/zinc/99/61/83/562996183.db2.gz	AVWRCQVFTFTWCN-STPMEKMUSA-N	0	1	464.562	2.865	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966357	563009215	/nfs/dbraw/zinc/00/92/15/563009215.db2.gz	OJPCZEDCYHLAEY-VWLOTQADSA-N	0	1	496.518	2.926	1	0		JFAFMN
CCNC(=O)CN1c2cc(-c3c(N)nc(N)nc3CC)ccc2O[C@@](C)(c2cc(F)cc(F)c2)C1=O	ZINC000014966462	563009347	/nfs/dbraw/zinc/00/93/47/563009347.db2.gz	YSDAMWLCNDERLC-VWLOTQADSA-N	0	1	496.518	2.926	1	0		JFAFMN
O=C(C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1)N1CCN(C2CCCC2)CC1	ZINC000020211536	563015877	/nfs/dbraw/zinc/01/58/77/563015877.db2.gz	MUHLYBGXULTZNZ-UHFFFAOYSA-N	0	1	456.612	2.722	3	0		JFAFMN
CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	ZINC000027639803	563048019	/nfs/dbraw/zinc/04/80/19/563048019.db2.gz	GELZBINWOTWRNN-QTIQAUKSSA-N	0	1	490.948	2.960	1	0		JFAFMN
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C(=O)[O-])cc4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950383	563086955	/nfs/dbraw/zinc/08/69/55/563086955.db2.gz	QDXRBEGPUKHMQG-PQNGQFLHSA-N	0	1	463.578	2.777	1	0		JFAFMN
CN(C(=O)[C@H](Cc1ccc(C(=N)NN)s1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	ZINC000029408397	563103035	/nfs/dbraw/zinc/10/30/35/563103035.db2.gz	RXQYJAKWFMZJKT-NRFANRHFSA-N	0	1	499.662	2.981	1	0		JFAFMN
Nc1nc2c(cnn2CCN2CCc3nc(C(F)(F)F)ccc3C2)c2nc(-c3ccco3)nn21	ZINC000034377231	563113426	/nfs/dbraw/zinc/11/34/26/563113426.db2.gz	ODSXUSBPNQVILJ-UHFFFAOYSA-N	0	1	469.431	2.788	1	0		JFAFMN
O=C(N[C@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1	ZINC000034509629	563113859	/nfs/dbraw/zinc/11/38/59/563113859.db2.gz	YJFXVCRKQWQQLT-NRFANRHFSA-N	0	1	461.006	2.676	1	0		JFAFMN
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)C[C@H]1C(N)=O	ZINC000034799982	563115156	/nfs/dbraw/zinc/11/51/56/563115156.db2.gz	WKIVNYVECBOILW-SFHVURJKSA-N	0	1	458.925	2.776	1	0		JFAFMN
C[N@H+]1CC[C@@]23c4c5c(OC(=O)c6ccccc6)ccc4C[C@@H]1[C@@H]2C=C[C@H](OS(=O)(=O)[O-])[C@@H]3O5	ZINC000036221939	563124548	/nfs/dbraw/zinc/12/45/48/563124548.db2.gz	IQMPFHWIBSSPBS-MJFIPZRTSA-N	0	1	469.515	2.539	1	0	in-vivo	JFAFMN
COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	ZINC000036386471	563128797	/nfs/dbraw/zinc/12/87/97/563128797.db2.gz	RFRPADVLZVKCRZ-IFOBJOEFSA-N	0	1	464.518	2.664	3	0		JFAFMN
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@@H]3CCC[N@H+](C)C3)cc2)nc1	ZINC000040421781	563141685	/nfs/dbraw/zinc/14/16/85/563141685.db2.gz	RBEUBPYHUQPKDJ-GOSISDBHSA-N	0	1	463.581	2.818	1	0		JFAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4O[C@@H]3C2=O)CC1	ZINC000040424170	563142737	/nfs/dbraw/zinc/14/27/37/563142737.db2.gz	SUPURMMCQVEOPY-ZQMYSKGWSA-N	0	1	450.539	2.650	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Oc4ccccc4[C@@H]3N(C)C2=O)CC1	ZINC000040424568	563142843	/nfs/dbraw/zinc/14/28/43/563142843.db2.gz	UGNZNIIHSFXBJI-GOTSBHOMSA-N	0	1	450.539	2.604	1	0		JFAFMN
O=S1(=O)CCCCN1c1nc(-c2n[nH]c(Cc3ccc(F)cc3)n2)c(O)c2ncccc21	ZINC000040845574	563149179	/nfs/dbraw/zinc/14/91/79/563149179.db2.gz	CAWTUZMSASDZAZ-UHFFFAOYSA-N	0	1	454.487	2.780	1	0		JFAFMN
O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1	ZINC000040943333	563159077	/nfs/dbraw/zinc/15/90/77/563159077.db2.gz	YYFWUVQKYICWEJ-UHFFFAOYSA-N	0	1	458.559	2.959	1	0		JFAFMN
Cc1cccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	ZINC000045291188	563185107	/nfs/dbraw/zinc/18/51/07/563185107.db2.gz	IVJJJRDCDZXTTB-VWLOTQADSA-N	0	1	471.552	2.839	1	0		JFAFMN
O[C@](Cn1cncn1)(CN1CCN(CCCOc2ccc(F)cc2)CC1)c1ccc(F)cc1F	ZINC000045300616	563185594	/nfs/dbraw/zinc/18/55/94/563185594.db2.gz	CWPTVPYDKWPXEM-DEOSSOPVSA-N	0	1	475.515	2.670	1	0		JFAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(CCCCN4CCN(c5ccccn5)CC4)C(=O)[C@@H]31)[C@H](C)C2	ZINC000058538600	563207118	/nfs/dbraw/zinc/20/71/18/563207118.db2.gz	IDQWWSHQGMFFLA-YRKDGIAMSA-N	0	1	480.609	2.503	1	0		JFAFMN
CCOC(=O)Cn1c2ccc(S(=O)(=O)Nc3cc(OCC)ccc3OCC)cc2oc1=O	ZINC000004001689	562931809	/nfs/dbraw/zinc/93/18/09/562931809.db2.gz	FHZSCVZLJZFKHT-UHFFFAOYSA-N	0	1	464.496	2.756	3	0		JFAFMN
CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC[C@H]4CCCO4)c(=O)c3c2)cc1	ZINC000006181200	562936944	/nfs/dbraw/zinc/93/69/44/562936944.db2.gz	KARWPORGGGNNIJ-GOSISDBHSA-N	0	1	469.563	2.824	1	0		JFAFMN
Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O	ZINC000013490007	562969061	/nfs/dbraw/zinc/96/90/61/562969061.db2.gz	GRHNWNVQLGTXTE-UHFFFAOYSA-N	0	1	454.493	2.635	1	0		JFAFMN
O=C1CC2(CC[C@@H](O)C2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc32)CC1	ZINC000013650158	562981124	/nfs/dbraw/zinc/98/11/24/562981124.db2.gz	OXWHAAOUFXSEQT-GOSISDBHSA-N	0	1	456.612	2.879	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966450	563009340	/nfs/dbraw/zinc/00/93/40/563009340.db2.gz	YHWFSBOTUBZNFO-VWLOTQADSA-N	0	1	496.518	2.926	1	0		JFAFMN
CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1cccc(C[NH2+]CCN2CCOCC2)c1	ZINC000023360438	563020036	/nfs/dbraw/zinc/02/00/36/563020036.db2.gz	HHTLSXKTGBMUOL-UHFFFAOYSA-N	0	1	499.999	2.980	1	0		JFAFMN
O[C@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN([C@@H](c2ccccc2)c2ccncc2)CC1	ZINC000026576092	563030474	/nfs/dbraw/zinc/03/04/74/563030474.db2.gz	YSOVKHHHOJIKLJ-AHWVRZQESA-N	0	1	494.603	2.780	1	0		JFAFMN
O=C1[N-]C(=O)[C@](c2ccc(Oc3ccc(Br)cc3)cc2)(N2CC[NH2+]CC2)C(=O)N1	ZINC000028474684	563065760	/nfs/dbraw/zinc/06/57/60/563065760.db2.gz	QGNGZCPBWQOYKN-UHFFFAOYSA-N	0	1	459.300	2.548	1	0		JFAFMN
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Cc3ccsc3)C4)cc2)CC1	ZINC000028476358	563066016	/nfs/dbraw/zinc/06/60/16/563066016.db2.gz	VRMFCSGALWSPQI-UHFFFAOYSA-N	0	1	450.568	2.560	1	0		JFAFMN
Nc1ncc(CCNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)s1	ZINC000028563983	563069129	/nfs/dbraw/zinc/06/91/29/563069129.db2.gz	MUGJZMCWTXKAIF-RBBKRZOGSA-N	0	1	463.607	2.534	1	0		JFAFMN
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c1=O	ZINC000029128569	563096288	/nfs/dbraw/zinc/09/62/88/563096288.db2.gz	KSOLBVODKAZAQV-UHFFFAOYSA-N	0	1	460.537	2.990	1	0		JFAFMN
CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O	ZINC000029566779	563107454	/nfs/dbraw/zinc/10/74/54/563107454.db2.gz	KZBRFUABAJRKOE-UHFFFAOYSA-N	0	1	464.549	2.573	1	0		JFAFMN
O=C([O-])C[C@@H](Cc1cc(OCCc2ccc3c([nH+]2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2	ZINC000034177056	563112440	/nfs/dbraw/zinc/11/24/40/563112440.db2.gz	QFUAOXPDMSSGEO-LJQANCHMSA-N	0	1	494.548	2.780	1	0		JFAFMN
OC(c1ccc(N(C[C@H]2CCOC2)C(=S)N2CCOCC2)cn1)(C(F)(F)F)C(F)(F)F	ZINC000036184798	563123795	/nfs/dbraw/zinc/12/37/95/563123795.db2.gz	RDBBVCHBQSBCCE-GFCCVEGCSA-N	0	1	473.439	2.854	1	0		JFAFMN
CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1	ZINC000039404105	563136842	/nfs/dbraw/zinc/13/68/42/563136842.db2.gz	SQVTVTGQSWPKQE-UHFFFAOYSA-N	0	1	465.579	2.564	1	0		JFAFMN
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCC(NC(=O)CN(C)C)CC1)c1ccccc1	ZINC000040420602	563141314	/nfs/dbraw/zinc/14/13/14/563141314.db2.gz	VNNLPVKYCNNSIE-IZHYLOQSSA-N	0	1	476.577	2.872	1	0		JFAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)[C@@H]3Oc4ccccc4[C@H]3N(C)C2=O)CC1	ZINC000040977009	563162301	/nfs/dbraw/zinc/16/23/01/563162301.db2.gz	RTLICCGNCCEJIN-DQMJNTIXSA-N	0	1	464.566	2.992	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@H](c4ccccc4N3C)N(C)C2=O)CC1	ZINC000040980316	563162453	/nfs/dbraw/zinc/16/24/53/563162453.db2.gz	GHEQXBUDBXAXFF-BJKOFHAPSA-N	0	1	463.582	2.661	1	0		JFAFMN
O[C@@](Cn1cncn1)(CN1CCN(CCCOc2ccccc2)CC1)c1ccc(F)cc1F	ZINC000045288141	563184361	/nfs/dbraw/zinc/18/43/61/563184361.db2.gz	MLSSUXIIUSPNIK-XMMPIXPASA-N	0	1	457.525	2.531	1	0		JFAFMN
O[C@@](Cn1cncn1)(CN1CCN(CCCOc2ccc(F)cc2)CC1)c1ccc(F)cc1F	ZINC000045300614	563185547	/nfs/dbraw/zinc/18/55/47/563185547.db2.gz	CWPTVPYDKWPXEM-XMMPIXPASA-N	0	1	475.515	2.670	1	0		JFAFMN
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCC[C@H]2SC(=O)[N-]C2=O)c1Br	ZINC000045303127	563187094	/nfs/dbraw/zinc/18/70/94/563187094.db2.gz	ZRBZASDHCHPXSA-CQSZACIVSA-N	0	1	496.387	2.904	1	0		JFAFMN
CNC(=O)c1cn(Cc2ccccc2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O	ZINC000053026098	563204956	/nfs/dbraw/zinc/20/49/56/563204956.db2.gz	GRYAXXJVCVQDLT-UHFFFAOYSA-N	0	1	483.576	2.695	1	0		JFAFMN
Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O	ZINC000014681023	571718832	/nfs/dbraw/zinc/71/88/32/571718832.db2.gz	PBSFHHQIJGTBQH-AUOOJFSGSA-N	0	1	452.931	2.682	1	0	endogenous,in-man	JFAFMN
Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@@]2(C)[C@H]3[C@@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O	ZINC000014681020	571718910	/nfs/dbraw/zinc/71/89/10/571718910.db2.gz	PBSFHHQIJGTBQH-YNLCQTMNSA-N	0	1	452.931	2.682	1	0	endogenous,in-man	JFAFMN
CCN1CCC[C@@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000004035621	194371583	/nfs/dbraw/zinc/37/15/83/194371583.db2.gz	FHIVTPKLSIKCHA-MRXNPFEDSA-N	0	1	456.406	2.511	3	0		JFAFMN
CCC(CC)C[NH+]1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000003789987	562928126	/nfs/dbraw/zinc/92/81/26/562928126.db2.gz	JWZFQYXAQWGIJA-UHFFFAOYSA-N	0	1	454.575	2.937	1	0		JFAFMN
CC(=O)Nc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1	ZINC000003940238	562930298	/nfs/dbraw/zinc/93/02/98/562930298.db2.gz	HJSNLHXLWRAOLN-HXUWFJFHSA-N	0	1	462.472	2.784	1	0		JFAFMN
CC[C@]1(C2CCN(Cc3ccccn3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O	ZINC000011995559	562958272	/nfs/dbraw/zinc/95/82/72/562958272.db2.gz	FZWNMHWCZGKZRC-NBGIEHNGSA-N	0	1	450.539	2.834	1	0		JFAFMN
CN1N=C(C(=O)N2CCOc3ccc(CN4CCC[C@H](C(=O)c5cccnc5)C4)cc3C2)CCC1=O	ZINC000012023822	562958517	/nfs/dbraw/zinc/95/85/17/562958517.db2.gz	OWDZJBYMNALMCG-NRFANRHFSA-N	0	1	489.576	2.506	1	0		JFAFMN
COc1ccc2ccccc2c1CN1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1	ZINC000012031809	562958766	/nfs/dbraw/zinc/95/87/66/562958766.db2.gz	QVLOYTCRYAGEST-QFIPXVFZSA-N	0	1	457.600	2.745	1	0		JFAFMN
Nc1nc(N2CCN3C[C@@H](COc4ccc5ncccc5c4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585823	562976463	/nfs/dbraw/zinc/97/64/63/562976463.db2.gz	WVTQJNHKPUQFER-HKUYNNGSSA-N	0	1	497.563	2.889	1	0		JFAFMN
CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNc3cc(=O)n(C)c(=O)n3C)c2)CC1	ZINC000013743870	562987813	/nfs/dbraw/zinc/98/78/13/562987813.db2.gz	HOSHLJXJQNFOCY-UHFFFAOYSA-N	0	1	477.609	2.806	1	0		JFAFMN
O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](C[C@H]5CCCCO5)CC4)cc3cc-2[n-]1	ZINC000013833438	563000411	/nfs/dbraw/zinc/00/04/11/563000411.db2.gz	UBHJOFFKKNLEFI-HXUWFJFHSA-N	0	1	492.584	2.609	1	0		JFAFMN
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCC([NH+]2CCCCC2)CC1	ZINC000013833417	563000463	/nfs/dbraw/zinc/00/04/63/563000463.db2.gz	WXCXTUIEMZXYAL-UHFFFAOYSA-N	0	1	452.559	2.833	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2	ZINC000014966410	563009289	/nfs/dbraw/zinc/00/92/89/563009289.db2.gz	UQHQDWYHACOCCN-VWLOTQADSA-N	0	1	460.538	2.647	1	0		JFAFMN
CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5nccnc5c4)c[nH]c3=O)cc2)CC1	ZINC000022935290	563018920	/nfs/dbraw/zinc/01/89/20/563018920.db2.gz	CBQIZCHRNXGJGN-UHFFFAOYSA-N	0	1	454.534	2.985	1	0		JFAFMN
CN(CC[N@@H+](C)CCc1ccc([O-])c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1	ZINC000026965219	563038196	/nfs/dbraw/zinc/03/81/96/563038196.db2.gz	XQAMTRGICPPPJO-UHFFFAOYSA-N	0	1	457.596	2.877	1	0		JFAFMN
COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3)c2C)CC1	ZINC000028604016	563071472	/nfs/dbraw/zinc/07/14/72/563071472.db2.gz	IITURQZUYHBHDS-UHFFFAOYSA-N	0	1	462.598	2.976	1	0		JFAFMN
CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N	ZINC000028827122	563082891	/nfs/dbraw/zinc/08/28/91/563082891.db2.gz	OFGZKSUTEKHHAS-UHFFFAOYSA-N	0	1	489.598	2.931	1	0		JFAFMN
Cc1ccn(-c2cc[nH]c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)cnc2-3)n1	ZINC000034821161	563116690	/nfs/dbraw/zinc/11/66/90/563116690.db2.gz	RLOIVGULTZOZOM-QGZVFWFLSA-N	0	1	456.506	2.613	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(C)c1)N(C)[C@H]2c1cccc(C)c1	ZINC000036221442	563124357	/nfs/dbraw/zinc/12/43/57/563124357.db2.gz	AVWRCQVFTFTWCN-RGXZNCPUSA-N	0	1	464.562	2.865	1	0		JFAFMN
O=c1cc(OCC[NH2+]CCCN2CCOCC2)cc2oc(-c3ccc4c(c3)OCCO4)cc([O-])c1-2	ZINC000040951587	563159684	/nfs/dbraw/zinc/15/96/84/563159684.db2.gz	DGBGMRLCANYRIR-UHFFFAOYSA-N	0	1	482.533	2.628	1	0		JFAFMN
O[C@](Cn1cncn1)(CN1CCN(CCCOc2ccccc2)CC1)c1ccc(F)cc1F	ZINC000045288143	563184364	/nfs/dbraw/zinc/18/43/64/563184364.db2.gz	MLSSUXIIUSPNIK-DEOSSOPVSA-N	0	1	457.525	2.531	1	0		JFAFMN
Cc1cccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1	ZINC000045291185	563184981	/nfs/dbraw/zinc/18/49/81/563184981.db2.gz	IVJJJRDCDZXTTB-RUZDIDTESA-N	0	1	471.552	2.839	1	0		JFAFMN
CN1CCOc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21	ZINC000049089334	563201865	/nfs/dbraw/zinc/20/18/65/563201865.db2.gz	ZYVXMBZAPDQCJH-UHFFFAOYSA-N	0	1	453.568	2.640	1	0		JFAFMN
Nn1c(=O)c2c(nc1SCCCN1CCN(c3ccc4ccccc4n3)CC1)CCCC2	ZINC000059854314	563209313	/nfs/dbraw/zinc/20/93/13/563209313.db2.gz	OJNSMLDRVFFVJN-UHFFFAOYSA-N	0	1	450.612	2.689	1	0		JFAFMN
O=C(NC[C@H]1CCCO1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O	ZINC000008595096	562943717	/nfs/dbraw/zinc/94/37/17/562943717.db2.gz	QSAJEFCOZKMCTQ-CYBMUJFWSA-N	0	1	463.462	2.516	1	0		JFAFMN
O=C(NC[C@@H]1CCCO1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O	ZINC000008595094	562943740	/nfs/dbraw/zinc/94/37/40/562943740.db2.gz	QSAJEFCOZKMCTQ-ZDUSSCGKSA-N	0	1	463.462	2.516	1	0		JFAFMN
CN1N=C(C(=O)N2CCOc3ccc(CN4CCC[C@@H](C(=O)c5cccnc5)C4)cc3C2)CCC1=O	ZINC000012023811	562958586	/nfs/dbraw/zinc/95/85/86/562958586.db2.gz	OWDZJBYMNALMCG-OAQYLSRUSA-N	0	1	489.576	2.506	1	0		JFAFMN
O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1	ZINC000013470486	562965290	/nfs/dbraw/zinc/96/52/90/562965290.db2.gz	AFMQUOLJZIETKV-YBEGLDIGSA-N	0	1	466.548	2.946	1	0		JFAFMN
O=C(c1nc2c(s1)CNCC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	ZINC000013584083	562976217	/nfs/dbraw/zinc/97/62/17/562976217.db2.gz	NHCVBSOYAMJMIB-UHFFFAOYSA-N	0	1	477.011	2.742	1	0		JFAFMN
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)[C@H](F)c3ccccc3)C4)cc2)CC1	ZINC000014951631	563007249	/nfs/dbraw/zinc/00/72/49/563007249.db2.gz	NYMXQEKCEGCXNT-JOCHJYFZSA-N	0	1	462.529	2.967	1	0		JFAFMN
CCCN1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)CC1	ZINC000020322950	563015961	/nfs/dbraw/zinc/01/59/61/563015961.db2.gz	LAOFJWJLSOEHMB-UHFFFAOYSA-N	0	1	475.659	2.910	3	0		JFAFMN
O[C@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN([C@H](c2ccccc2)c2ccncc2)CC1	ZINC000026576094	563030514	/nfs/dbraw/zinc/03/05/14/563030514.db2.gz	YSOVKHHHOJIKLJ-AZGAKELHSA-N	0	1	494.603	2.780	1	0		JFAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cn1	ZINC000026827081	563036087	/nfs/dbraw/zinc/03/60/87/563036087.db2.gz	KZPQIMBGYMFIER-KNQAVFIVSA-N	0	1	457.552	2.774	1	0		JFAFMN
CNC(=O)c1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)cc1	ZINC000026828885	563036188	/nfs/dbraw/zinc/03/61/88/563036188.db2.gz	OFJBFKQSUVELST-QPPBQGQZSA-N	0	1	483.590	2.730	1	0		JFAFMN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12	ZINC000027523205	563045207	/nfs/dbraw/zinc/04/52/07/563045207.db2.gz	NGGJIUOECIKQHE-PMVMPFDFSA-N	0	1	459.550	2.539	1	0		JFAFMN
CO[P@](=O)(N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F	ZINC000027725609	563050419	/nfs/dbraw/zinc/05/04/19/563050419.db2.gz	LNMWZPXSXFGLJI-KEGLGMRESA-N	0	1	457.389	2.759	1	0		JFAFMN
CN1CCN(c2cccc(Nc3ncc4c(n3)n(-c3ccc5c(c3)CCC5)cc(C(N)=O)c4=O)c2)CC1	ZINC000029125514	563094669	/nfs/dbraw/zinc/09/46/69/563094669.db2.gz	QYLZFFVSZPHIMA-UHFFFAOYSA-N	0	1	495.587	2.864	1	0		JFAFMN
CC(C)(C)OC(=O)NCCc1nc(I)[nH]c1I	ZINC000032288212	563109726	/nfs/dbraw/zinc/10/97/26/563109726.db2.gz	ARKCYDUIIHNCAQ-UHFFFAOYSA-N	0	1	463.057	2.686	1	0		JFAFMN
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cnc2c(-c3cnccn3)cc[nH]c1-2	ZINC000033820009	563110990	/nfs/dbraw/zinc/11/09/90/563110990.db2.gz	MGCYFRDQPODKOT-MRXNPFEDSA-N	0	1	454.490	2.576	1	0		JFAFMN
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(C[NH3+])ccc4O)c3O)[nH]c2c1	ZINC000034249647	563112706	/nfs/dbraw/zinc/11/27/06/563112706.db2.gz	TYHGJVDXHMXVKT-AWEZNQCLSA-N	0	1	489.488	2.694	1	0		JFAFMN
Nc1nc2c(cnn2CCN2CCc3ncc(Br)cc3C2)c2nc(-c3ccco3)nn21	ZINC000040896261	563153917	/nfs/dbraw/zinc/15/39/17/563153917.db2.gz	YHFOKFNTOSKBLQ-UHFFFAOYSA-N	0	1	480.330	2.532	1	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1	ZINC000040980328	563162440	/nfs/dbraw/zinc/16/24/40/563162440.db2.gz	DPQUATRKCICZPZ-YADHBBJMSA-N	0	1	452.580	2.975	1	0		JFAFMN
Cc1nn(-c2ccc(C)cc2C)nc1C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1	ZINC000043200766	563168496	/nfs/dbraw/zinc/16/84/96/563168496.db2.gz	OSYIFZXDCWRTND-FQEVSTJZSA-N	0	1	460.582	2.678	1	0		JFAFMN
Cc1ccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000045299027	563185275	/nfs/dbraw/zinc/18/52/75/563185275.db2.gz	RIJLIXGVOYCYFQ-VWLOTQADSA-N	0	1	471.552	2.839	1	0		JFAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@@H]3C(=O)N(OCCCN4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2	ZINC000058539325	563207081	/nfs/dbraw/zinc/20/70/81/563207081.db2.gz	TWMICGSNKYQXQR-YRKDGIAMSA-N	0	1	481.593	2.649	1	0		JFAFMN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(CCN4CCCCC4)s3)CC2)cc1	ZINC000004375194	562933227	/nfs/dbraw/zinc/93/32/27/562933227.db2.gz	YPOIZDNCDSUVPW-UHFFFAOYSA-N	0	1	493.655	2.615	3	0		JFAFMN
Nc1nc(N2CCN3C[C@@H](COc4cccc5cnccc54)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585830	562976410	/nfs/dbraw/zinc/97/64/10/562976410.db2.gz	LBDWEHSOAXQGLV-HKUYNNGSSA-N	0	1	497.563	2.889	1	0		JFAFMN
Nc1c(I)cc(C(=O)OCCCc2cnc[nH]2)cc1I	ZINC000013747350	562988367	/nfs/dbraw/zinc/98/83/67/562988367.db2.gz	UNHCHXIPAZYWRZ-UHFFFAOYSA-N	0	1	497.074	2.991	1	0		JFAFMN
NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1	ZINC000013835300	563001291	/nfs/dbraw/zinc/00/12/91/563001291.db2.gz	QMXBYMSYQDRJLN-UHFFFAOYSA-N	0	1	481.218	2.593	1	0		JFAFMN
O=C([O-])[C@H](Cc1ccc(OCCCC[NH+]2CCNCC2)cc1)NC(=O)OCc1ccccc1	ZINC000022444157	563016925	/nfs/dbraw/zinc/01/69/25/563016925.db2.gz	QJXCEHUKBCPPNK-QHCPKHFHSA-N	0	1	455.555	2.673	1	0		JFAFMN
COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1N)CCCN2	ZINC000025997864	563021229	/nfs/dbraw/zinc/02/12/29/563021229.db2.gz	VQFZVRMJIHFIPZ-FQEVSTJZSA-N	0	1	455.559	2.901	1	0		JFAFMN
CC(C)c1csc(CCc2ccn3c(c2)nc(N2CC[NH+](C)CC2)c(/C=C/C(=O)[O-])c3=O)n1	ZINC000027548045	563045926	/nfs/dbraw/zinc/04/59/26/563045926.db2.gz	ZCBRFGMWDNGNPX-FNORWQNLSA-N	0	1	467.595	2.909	1	0		JFAFMN
CO[P@@](=O)(N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F	ZINC000027725601	563050441	/nfs/dbraw/zinc/05/04/41/563050441.db2.gz	LNMWZPXSXFGLJI-VCJKXJKGSA-N	0	1	457.389	2.759	1	0		JFAFMN
O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1	ZINC000028528493	563068278	/nfs/dbraw/zinc/06/82/78/563068278.db2.gz	TUZNCXRMWDUVNX-MZKUHISZSA-N	0	1	469.541	2.767	1	0		JFAFMN
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N(C)[C@H]2CC[N@@H+](C)C2)c1	ZINC000028642570	563072944	/nfs/dbraw/zinc/07/29/44/563072944.db2.gz	CCKNGITYOWMMON-FQEVSTJZSA-N	0	1	491.592	2.766	1	0		JFAFMN
CCOC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c1	ZINC000029040937	563091513	/nfs/dbraw/zinc/09/15/13/563091513.db2.gz	MNPVUTOYVMQGTP-UHFFFAOYSA-N	0	1	491.552	2.549	1	0		JFAFMN
Cc1c2c(c(C)n1-c1ccccc1)c(=O)n(C)nc2OC[C@H](O)CN1CCN(c2ccccc2)CC1	ZINC000031905626	563109066	/nfs/dbraw/zinc/10/90/66/563109066.db2.gz	LZILRVVNLIBKFM-XMMPIXPASA-N	0	1	487.604	2.903	1	0		JFAFMN
O=C([O-])C[C@H](Cc1cc(OCCc2ccc3c([nH+]2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2	ZINC000034177055	563112410	/nfs/dbraw/zinc/11/24/10/563112410.db2.gz	QFUAOXPDMSSGEO-IBGZPJMESA-N	0	1	494.548	2.780	1	0		JFAFMN
O=C1O[C@@H](CNC(=S)C(F)F)CN1c1cc(F)c([C@@H]2C=CS(=O)(=O)CC2)c(F)c1	ZINC000034271600	563112818	/nfs/dbraw/zinc/11/28/18/563112818.db2.gz	FPNOSZATWWZDDC-KOLCDFICSA-N	0	1	452.451	2.888	1	0		JFAFMN
COc1ccc(Cn2nnc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2C)cc1	ZINC000038217913	563133359	/nfs/dbraw/zinc/13/33/59/563133359.db2.gz	FYWWZJPZGSOQHH-UHFFFAOYSA-N	0	1	492.624	2.984	1	0		JFAFMN
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCN(C)CC4)c3)nc1-2	ZINC000042201294	563162599	/nfs/dbraw/zinc/16/25/99/563162599.db2.gz	WXCBCOGGWQFFHG-UHFFFAOYSA-N	0	1	460.586	2.566	1	0		JFAFMN
COc1ccc2nccc([C@@H](O)CN3CC[C@@H](NCc4cnc5snnc5c4)[C@H](F)C3)c2c1	ZINC000045192612	563176394	/nfs/dbraw/zinc/17/63/94/563176394.db2.gz	QBGDAPRNYOMPRF-UZKOGDIHSA-N	0	1	468.558	2.879	1	0		JFAFMN
Cc1ccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000045299024	563185280	/nfs/dbraw/zinc/18/52/80/563185280.db2.gz	RIJLIXGVOYCYFQ-RUZDIDTESA-N	0	1	471.552	2.839	1	0		JFAFMN
O=C(CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)N1CCC[C@H]1C(=O)OCc1ccccc1	ZINC000045385643	563194418	/nfs/dbraw/zinc/19/44/18/563194418.db2.gz	NOSIDYCSMIEJRR-INIZCTEOSA-N	0	1	454.918	2.710	1	0		JFAFMN
CN1CCN(c2ccc(Nc3ncc4c(n3)n(-c3ccc5c(c3)CCC5)cc(C(N)=O)c4=O)cc2)CC1	ZINC000053223989	563205210	/nfs/dbraw/zinc/20/52/10/563205210.db2.gz	SHCFJIXSPWRTLY-UHFFFAOYSA-N	0	1	495.587	2.864	1	0		JFAFMN
COc1ccc([C@@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1	ZINC000059938444	563209411	/nfs/dbraw/zinc/20/94/11/563209411.db2.gz	VSXPKEAEKKFCQL-XZOQPEGZSA-N	0	1	485.562	2.775	1	0		JFAFMN
COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC)c1O	ZINC000085596688	291486661	/nfs/dbraw/zinc/48/66/61/291486661.db2.gz	PJXYDPCPGVHQQI-QTWZMDIBSA-N	0	1	477.554	2.636	1	0	biogenic,in-vitro	JFAFMN
COCCc1cc([C@@H]2C=C[C@@]3(O)Cc4c(O)c5c(cc4O[C@@]3(C)C2)oc(CO)cc5=O)ccc1N	ZINC000085593534	560065238	/nfs/dbraw/zinc/06/52/38/560065238.db2.gz	WQKHAGLEYMHYCF-FBYAJWIBSA-N	0	1	479.529	2.930	1	0	biogenic,in-vitro	JFAFMN
O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1	ZINC000009406252	562955979	/nfs/dbraw/zinc/95/59/79/562955979.db2.gz	HZGZXCPCTCRQGY-UHFFFAOYSA-N	0	1	461.541	2.722	3	0		JFAFMN
COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2Cc4ccccc4O2)CCO3)CC1	ZINC000011841119	562957761	/nfs/dbraw/zinc/95/77/61/562957761.db2.gz	BXFBFQBXFLYXNH-DEOSSOPVSA-N	0	1	450.535	2.796	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966361	563009206	/nfs/dbraw/zinc/00/92/06/563009206.db2.gz	OJPCZEDCYHLAEY-RUZDIDTESA-N	0	1	496.518	2.926	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966426	563009297	/nfs/dbraw/zinc/00/92/97/563009297.db2.gz	CAJZACFJOXOVAH-QHCPKHFHSA-N	0	1	455.465	2.782	1	0		JFAFMN
COc1ccc2nc([S@](=O)Cc3cc(N4CCOCC4)c(Br)cn3)[nH]c2c1	ZINC000026156052	563022639	/nfs/dbraw/zinc/02/26/39/563022639.db2.gz	LBGDTLMCFSORAE-MHZLTWQESA-N	0	1	451.346	2.873	1	0		JFAFMN
COc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c(OC)n1	ZINC000026826755	563036089	/nfs/dbraw/zinc/03/60/89/563036089.db2.gz	AACCKHROFFBPIY-KNQAVFIVSA-N	0	1	487.578	2.783	1	0		JFAFMN
CN1CCN(CCn2nc3n(c2=O)-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1	ZINC000027323970	563042892	/nfs/dbraw/zinc/04/28/92/563042892.db2.gz	DMICSAGJIZRJBZ-UHFFFAOYSA-N	0	1	471.392	2.939	1	0		JFAFMN
CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1	ZINC000027648144	563048455	/nfs/dbraw/zinc/04/84/55/563048455.db2.gz	LBGOTEBYPFBEJC-QTIQAUKSSA-N	0	1	490.948	2.960	1	0		JFAFMN
COc1ccc(S(=O)(=O)[N-]c2cccc(I)c2)cc1N1CC[NH2+]CC1	ZINC000027651991	563048700	/nfs/dbraw/zinc/04/87/00/563048700.db2.gz	XFOAQCHLYUCNSR-UHFFFAOYSA-N	0	1	473.336	2.510	1	0		JFAFMN
COc1ccc([N-]S(=O)(=O)c2cccc(I)c2)cc1N1CC[NH2+]CC1	ZINC000028457580	563064275	/nfs/dbraw/zinc/06/42/75/563064275.db2.gz	RAVLHYAEBDDJHM-UHFFFAOYSA-N	0	1	473.336	2.510	1	0		JFAFMN
Cc1[nH]cnc1C=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1	ZINC000028563611	563069042	/nfs/dbraw/zinc/06/90/42/563069042.db2.gz	MBNKUMIZUGCXRO-RJZIKQFVSA-N	0	1	457.578	2.998	1	0		JFAFMN
O=C(N[C@@H]1CN2CCC1CC2)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br	ZINC000028711955	563076703	/nfs/dbraw/zinc/07/67/03/563076703.db2.gz	RVSGAHUZHBKWPL-CYBMUJFWSA-N	0	1	452.740	2.902	1	0		JFAFMN
CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC	ZINC000028827120	563082889	/nfs/dbraw/zinc/08/28/89/563082889.db2.gz	SYNXMLXHBZIEOT-UHFFFAOYSA-N	0	1	460.556	2.959	1	0	in-vitro	JFAFMN
COc1cc2c(cc1OC)CN(CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)[C@H](C)C2	ZINC000038461399	563134678	/nfs/dbraw/zinc/13/46/78/563134678.db2.gz	CQSMMVCSCDSVCG-CQSZACIVSA-N	0	1	474.525	2.780	1	0		JFAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(CCCN4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2	ZINC000040404656	563139880	/nfs/dbraw/zinc/13/98/80/563139880.db2.gz	WYGBIRAMGFCIIV-GUDIYSKTSA-N	0	1	465.594	2.718	1	0		JFAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4O[C@H]3C2=O)CC1	ZINC000040424172	563142735	/nfs/dbraw/zinc/14/27/35/563142735.db2.gz	SUPURMMCQVEOPY-NLSFWIRASA-N	0	1	450.539	2.650	1	0		JFAFMN
Oc1cncc(-c2nc3c(ncn3C3CCN(Cc4ccc(F)nc4)CC3)c(N3CCOCC3)n2)c1	ZINC000045352018	563191928	/nfs/dbraw/zinc/19/19/28/563191928.db2.gz	XRNPOAWCERFOHE-UHFFFAOYSA-N	0	1	490.543	2.802	1	0		JFAFMN
[O-]c1cncc(-c2nc3c(ncn3C3CC[NH+](Cc4ccc(F)nc4)CC3)c(N3CCOCC3)n2)c1	ZINC000045352018	563191929	/nfs/dbraw/zinc/19/19/29/563191929.db2.gz	XRNPOAWCERFOHE-UHFFFAOYSA-N	0	1	490.543	2.802	1	0		JFAFMN
CC(C)[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)OCc1ccccc1	ZINC000045392638	563195243	/nfs/dbraw/zinc/19/52/43/563195243.db2.gz	YZAMYBAGHYELNP-KRWDZBQOSA-N	0	1	456.934	2.859	1	0		JFAFMN
CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2	ZINC000049888572	563204661	/nfs/dbraw/zinc/20/46/61/563204661.db2.gz	UISIMLLBTGLBND-UHFFFAOYSA-N	0	1	456.524	2.637	1	0	investigational	JFAFMN
Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@H]1C[C@@]2(C)[C@H]3[C@@H](C=C(CO)[C@@]12O)CC(C)(C)[C@@H]3O	ZINC000014681022	571718703	/nfs/dbraw/zinc/71/87/03/571718703.db2.gz	PBSFHHQIJGTBQH-QRBKZABPSA-N	0	1	452.931	2.682	1	0	endogenous,in-man	JFAFMN
CCN1CCC[C@H]1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000004035622	194371665	/nfs/dbraw/zinc/37/16/65/194371665.db2.gz	FHIVTPKLSIKCHA-INIZCTEOSA-N	0	1	456.406	2.511	3	0		JFAFMN
C/C=C(/CO)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(-c3cccc(O)c3)c2OC1(C)C	ZINC000085595269	560064039	/nfs/dbraw/zinc/06/40/39/560064039.db2.gz	RBBADOBWHMYJAS-PJRFCNAJSA-N	0	1	482.485	2.927	1	0	biogenic,in-vitro	JFAFMN
C/C=C(/CO)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(-c3cccc(O)c3)c2OC1(C)C	ZINC000085595269	560064040	/nfs/dbraw/zinc/06/40/40/560064040.db2.gz	RBBADOBWHMYJAS-PJRFCNAJSA-N	0	1	482.485	2.927	1	0	biogenic,in-vitro	JFAFMN
COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)[C@H]2Cc4ccccc4O2)CCO3)CC1	ZINC000011841121	562957774	/nfs/dbraw/zinc/95/77/74/562957774.db2.gz	BXFBFQBXFLYXNH-XMMPIXPASA-N	0	1	450.535	2.796	1	0		JFAFMN
CCOC(=O)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CCOCC2)s1	ZINC000013588755	562977753	/nfs/dbraw/zinc/97/77/53/562977753.db2.gz	BJIZTMRDGJUQEG-UHFFFAOYSA-N	0	1	467.507	2.895	1	0		JFAFMN
COc1ccc(NS(=O)(=O)c2cccc(I)c2)cc1N1CCN(C)CC1	ZINC000013782731	562992753	/nfs/dbraw/zinc/99/27/53/562992753.db2.gz	SCIAZBXOVPXAAS-UHFFFAOYSA-N	0	1	487.363	2.852	1	0		JFAFMN
Cn1nc(C[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCN2C	ZINC000013976912	563005085	/nfs/dbraw/zinc/00/50/85/563005085.db2.gz	QXAYHAXWXRCLTG-QGZVFWFLSA-N	0	1	479.537	2.828	1	0		JFAFMN
CC(C)C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1	ZINC000014948494	563006888	/nfs/dbraw/zinc/00/68/88/563006888.db2.gz	FXNFZAGMTFVRMN-NUTKFTJISA-N	0	1	472.970	2.821	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)ccc1F)O2	ZINC000014966406	563009325	/nfs/dbraw/zinc/00/93/25/563009325.db2.gz	KJGSLJURFWWLOL-RUZDIDTESA-N	0	1	496.518	2.926	1	0		JFAFMN
CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C	ZINC000015937377	563012349	/nfs/dbraw/zinc/01/23/49/563012349.db2.gz	FAONGYOJFMULFN-WMZOPIPTSA-N	0	1	486.569	2.758	3	0		JFAFMN
CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	ZINC000027639795	563048003	/nfs/dbraw/zinc/04/80/03/563048003.db2.gz	GELZBINWOTWRNN-DMEQXSTQSA-N	0	1	490.948	2.960	1	0		JFAFMN
COc1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O	ZINC000029125899	563095014	/nfs/dbraw/zinc/09/50/14/563095014.db2.gz	MLYWTGAAWAAAKB-QGZVFWFLSA-N	0	1	451.445	2.540	1	0		JFAFMN
OC(c1ccc(N(C[C@@H]2CCOC2)C(=S)N2CCOCC2)cn1)(C(F)(F)F)C(F)(F)F	ZINC000036184797	563123774	/nfs/dbraw/zinc/12/37/74/563123774.db2.gz	RDBBVCHBQSBCCE-LBPRGKRZSA-N	0	1	473.439	2.854	1	0		JFAFMN
COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12	ZINC000036386508	563128806	/nfs/dbraw/zinc/12/88/06/563128806.db2.gz	SZRRSTOJNGWWTG-HULNYRCFSA-N	0	1	452.482	2.795	3	0		JFAFMN
COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3[C@@H](c4ccccc4N3C)N(C)C2=O)CC1	ZINC000040980315	563162430	/nfs/dbraw/zinc/16/24/30/563162430.db2.gz	GHEQXBUDBXAXFF-DNQXCXABSA-N	0	1	463.582	2.661	1	0		JFAFMN
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCCCC[C@@H]2SC(=O)[N-]C2=O)c1Br	ZINC000045303128	563187131	/nfs/dbraw/zinc/18/71/31/563187131.db2.gz	ZRBZASDHCHPXSA-AWEZNQCLSA-N	0	1	496.387	2.904	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(F)cc1)N(C)[C@H]2c1ccc(F)cc1	ZINC000058655404	563208610	/nfs/dbraw/zinc/20/86/10/563208610.db2.gz	ZEWPCTBEIMKDSX-OTLGMJNYSA-N	0	1	472.488	2.526	1	0		JFAFMN
O=C1CC2(CCCC2)[C@H](O)C(=O)N1CCCCN1CCN(c2nsc3ccccc32)CC1	ZINC000003798527	562928419	/nfs/dbraw/zinc/92/84/19/562928419.db2.gz	JFLFNSMJIVQGSO-OAQYLSRUSA-N	0	1	456.612	2.879	1	0		JFAFMN
Nc1nc(N2CCN3C[C@H](COc4ccc5ccccc5n4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21	ZINC000013585838	562976446	/nfs/dbraw/zinc/97/64/46/562976446.db2.gz	KZEPGKSOBQLTNB-MJGOQNOKSA-N	0	1	497.563	2.889	1	0		JFAFMN
CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CCC4=Cc5c(cnn5-c5ccncc5)C[C@@]43C)O2)C1=O	ZINC000013651629	562981686	/nfs/dbraw/zinc/98/16/86/562981686.db2.gz	WCNXIMCPTLJZAD-RDPSFJRHSA-N	0	1	459.506	2.511	1	0		JFAFMN
COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1	ZINC000013679097	562983937	/nfs/dbraw/zinc/98/39/37/562983937.db2.gz	CWNXARPODKGZCQ-UHFFFAOYSA-N	0	1	450.499	2.705	1	0		JFAFMN
CCS(=O)(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1	ZINC000013703811	562984575	/nfs/dbraw/zinc/98/45/75/562984575.db2.gz	XDOVWNOHIYMNIA-UHFFFAOYSA-N	0	1	494.683	2.637	1	0		JFAFMN
CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1	ZINC000014948491	563006885	/nfs/dbraw/zinc/00/68/85/563006885.db2.gz	AMJXVSDUENPVDD-NUTKFTJISA-N	0	1	470.954	2.575	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cc(F)ccc1F)O2	ZINC000014966402	563009316	/nfs/dbraw/zinc/00/93/16/563009316.db2.gz	KJGSLJURFWWLOL-VWLOTQADSA-N	0	1	496.518	2.926	1	0		JFAFMN
O=C(CCn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1	ZINC000020512751	563016271	/nfs/dbraw/zinc/01/62/71/563016271.db2.gz	WXQVCTDMIYGHTC-UHFFFAOYSA-N	0	1	476.556	2.507	3	0		JFAFMN
C[NH+]1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)[O-])cc2)CC1	ZINC000022444162	563016888	/nfs/dbraw/zinc/01/68/88/563016888.db2.gz	ZVGNEAQCBGKTTQ-QHCPKHFHSA-N	0	1	455.555	2.625	1	0		JFAFMN
CN(C(=O)c1cc(-c2ccc3c(c2)OCO3)c[nH]c1=O)c1ccc(CN2CCN(C)CC2)cc1	ZINC000022935303	563018888	/nfs/dbraw/zinc/01/88/88/563018888.db2.gz	CIODCVKOSCDFBC-UHFFFAOYSA-N	0	1	460.534	2.795	1	0		JFAFMN
Cn1cc(-c2ccc3c(c2)OCO3)cc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1=O	ZINC000022935323	563018948	/nfs/dbraw/zinc/01/89/48/563018948.db2.gz	PPPDWCALQMZQPR-UHFFFAOYSA-N	0	1	460.534	2.781	1	0		JFAFMN
O=C(N[C@@H](Cc1nn[nH]n1)C(=O)COC(=O)c1c(Cl)cccc1Cl)OCc1ccccc1	ZINC000026938879	563037659	/nfs/dbraw/zinc/03/76/59/563037659.db2.gz	NQCMOCVIJSQLOB-HNNXBMFYSA-N	0	1	478.292	2.770	1	0		JFAFMN
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnc(-c3ccccc3)n2)CC1	ZINC000027985648	563053715	/nfs/dbraw/zinc/05/37/15/563053715.db2.gz	MBYRARLRIRZOJZ-UHFFFAOYSA-N	0	1	462.554	2.791	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(F)cc1)N(C)[C@@H]2c1ccc(F)cc1	ZINC000028105810	563056220	/nfs/dbraw/zinc/05/62/20/563056220.db2.gz	ZEWPCTBEIMKDSX-OUYJLQGDSA-N	0	1	472.488	2.526	1	0		JFAFMN
C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCCC4)cn1c32	ZINC000028470723	563065370	/nfs/dbraw/zinc/06/53/70/563065370.db2.gz	OYORAZNUHPMAPC-INIZCTEOSA-N	0	1	457.546	2.862	1	0		JFAFMN
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N2CCC[N@@H+](C)CC2)c1	ZINC000028642440	563073025	/nfs/dbraw/zinc/07/30/25/563073025.db2.gz	XFRKJVFIKNDCPI-UHFFFAOYSA-N	0	1	491.592	2.768	1	0		JFAFMN
CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)c3n2)cc1	ZINC000034602351	563113965	/nfs/dbraw/zinc/11/39/65/563113965.db2.gz	XURGKEWTAREMQZ-UHFFFAOYSA-N	0	1	458.566	2.998	1	0		JFAFMN
CN1CCN(c2nc3sc4c(ncnc4NCCN4CCOCC4)c3c3c2COC(C)(C)C3)CC1	ZINC000035936623	563121425	/nfs/dbraw/zinc/12/14/25/563121425.db2.gz	NOQMQFMWJGFBMW-UHFFFAOYSA-N	0	1	497.669	2.587	1	0		JFAFMN
O=S(=O)(NCCCCCCNS(=O)(=O)c1c(F)cccc1F)c1ccc2c(c1)OCCO2	ZINC000036380429	563127632	/nfs/dbraw/zinc/12/76/32/563127632.db2.gz	WBDKGYJGOVJXCO-UHFFFAOYSA-N	0	1	490.550	2.553	3	0		JFAFMN
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C(=O)OC)CCCN1[C@@H]2c1ccc(-c2ccc3c(c2)OCO3)cc1	ZINC000036386462	563128704	/nfs/dbraw/zinc/12/87/04/563128704.db2.gz	QTFAWGFCDAQFQU-BILGYAHESA-N	0	1	462.502	2.766	3	0		JFAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N(C)[C@@H]3C2=O)CC1	ZINC000040974247	563161664	/nfs/dbraw/zinc/16/16/64/563161664.db2.gz	FDMDECVFGKSBKB-QFWMQHCXSA-N	0	1	463.582	2.707	1	0		JFAFMN
O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCOCC2)c2ccccc12	ZINC000043012456	563164155	/nfs/dbraw/zinc/16/41/55/563164155.db2.gz	VFGRWUHPZBGVGC-UHFFFAOYSA-N	0	1	455.518	2.738	1	0		JFAFMN
CN(c1ccccc1)S(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc21	ZINC000043206534	563168765	/nfs/dbraw/zinc/16/87/65/563168765.db2.gz	KVIRNGUKXLWHPN-UHFFFAOYSA-N	0	1	475.018	2.913	1	0		JFAFMN
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccccc2Cn2nc(N3CC[NH2+]CC3)ccc2=O)cc1	ZINC000045322738	563188581	/nfs/dbraw/zinc/18/85/81/563188581.db2.gz	VTUJPGOJEPHAIW-UHFFFAOYSA-N	0	1	481.622	2.800	1	0		JFAFMN
C[C@H]1CCCCN1S(=O)(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc21	ZINC000045339217	563190988	/nfs/dbraw/zinc/19/09/88/563190988.db2.gz	BCYXGFUHEVHSPR-INIZCTEOSA-N	0	1	467.039	2.651	1	0		JFAFMN
CN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCCC3)cc(C(N)=O)c4=O)cc2)CC1	ZINC000053059215	563204981	/nfs/dbraw/zinc/20/49/81/563204981.db2.gz	MFLKWQNWTMHISF-UHFFFAOYSA-N	0	1	461.570	2.891	1	0		JFAFMN
COc1ccc2nccc([C@@H](O)CN3CC[C@H](NCc4cnc5snnc5c4)[C@H](F)C3)c2c1	ZINC000003817080	562928998	/nfs/dbraw/zinc/92/89/98/562928998.db2.gz	QBGDAPRNYOMPRF-CBQOVEMMSA-N	0	1	468.558	2.879	1	0		JFAFMN
COc1ccc([C@H](CC(=O)[O-])Cc2cc(OCCc3ccc4c([nH+]3)NCCC4)n(C)n2)cn1	ZINC000003962007	562931031	/nfs/dbraw/zinc/93/10/31/562931031.db2.gz	QCJUNYWAVPPVAY-SFHVURJKSA-N	0	1	451.527	2.999	1	0		JFAFMN
CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC[C@@H]4CCCO4)c(=O)c3c2)cc1	ZINC000006181201	562936900	/nfs/dbraw/zinc/93/69/00/562936900.db2.gz	KARWPORGGGNNIJ-SFHVURJKSA-N	0	1	469.563	2.824	1	0		JFAFMN
O=c1[nH]cc(C(F)(F)F)c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1	ZINC000013490005	562969101	/nfs/dbraw/zinc/96/91/01/562969101.db2.gz	CZJQYRRCGRRBAS-UHFFFAOYSA-N	0	1	480.409	2.709	1	0		JFAFMN
COc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@H]3CN4CCC3CC4)[nH]2)CC1	ZINC000013539204	562972986	/nfs/dbraw/zinc/97/29/86/562972986.db2.gz	GYNQDPKLUSCYBD-QFIPXVFZSA-N	0	1	474.609	2.718	1	0		JFAFMN
COc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@@H]3CN4CCC3CC4)[nH]2)CC1	ZINC000013539201	562973009	/nfs/dbraw/zinc/97/30/09/562973009.db2.gz	GYNQDPKLUSCYBD-JOCHJYFZSA-N	0	1	474.609	2.718	1	0		JFAFMN
O=C1CC2(CC[C@H](O)C2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc32)CC1	ZINC000013650159	562981106	/nfs/dbraw/zinc/98/11/06/562981106.db2.gz	OXWHAAOUFXSEQT-SFHVURJKSA-N	0	1	456.612	2.879	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(F)c1)N(C)[C@@H]2c1cccc(F)c1	ZINC000013813884	562996103	/nfs/dbraw/zinc/99/61/03/562996103.db2.gz	FULKUASFWUWDLU-YQXZIBMNSA-N	0	1	472.488	2.526	1	0		JFAFMN
Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2nc[nH]c2c1	ZINC000013818849	562997104	/nfs/dbraw/zinc/99/71/04/562997104.db2.gz	LNZYODHYABTILZ-UHFFFAOYSA-N	0	1	499.980	2.945	1	0		JFAFMN
CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cnc[nH]1)C(=O)c1nnc(C(C)(C)C)o1	ZINC000013862588	563002931	/nfs/dbraw/zinc/00/29/31/563002931.db2.gz	ZXJOORMPCRZDRS-OALUTQOASA-N	0	1	478.553	2.681	1	0		JFAFMN
COc1ccc([C@@H](CC(=O)[O-])Cc2cc(OCCc3ccc4c([nH+]3)NCCC4)n(C)n2)cn1	ZINC000014021186	563005455	/nfs/dbraw/zinc/00/54/55/563005455.db2.gz	QCJUNYWAVPPVAY-GOSISDBHSA-N	0	1	451.527	2.999	1	0		JFAFMN
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(C[NH3+])c4)c3O)[nH]c2c1	ZINC000014957061	563007954	/nfs/dbraw/zinc/00/79/54/563007954.db2.gz	WKBNDTZOSOKKIY-QGZVFWFLSA-N	0	1	473.489	2.988	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	ZINC000014966454	563009292	/nfs/dbraw/zinc/00/92/92/563009292.db2.gz	YHWFSBOTUBZNFO-RUZDIDTESA-N	0	1	496.518	2.926	1	0		JFAFMN
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2	ZINC000014966414	563009333	/nfs/dbraw/zinc/00/93/33/563009333.db2.gz	UQHQDWYHACOCCN-RUZDIDTESA-N	0	1	460.538	2.647	1	0		JFAFMN
Nc1nc(NC[C@@H]2CC[C@@H]3CN(Cc4ccc(F)cc4F)CCN3C2)nc2nc(-c3ccco3)nn21	ZINC000022932260	563018389	/nfs/dbraw/zinc/01/83/89/563018389.db2.gz	ZAHYPELYQYAPRU-MAUKXSAKSA-N	0	1	495.538	2.648	1	0		JFAFMN
O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN([C@@H](c2ccccc2)c2ccncc2)CC1	ZINC000026576093	563030525	/nfs/dbraw/zinc/03/05/25/563030525.db2.gz	YSOVKHHHOJIKLJ-RSXGOPAZSA-N	0	1	494.603	2.780	1	0		JFAFMN
COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(C)c1)N(C)[C@@H]2c1cccc(C)c1	ZINC000028118235	563056720	/nfs/dbraw/zinc/05/67/20/563056720.db2.gz	AVWRCQVFTFTWCN-VLHNATBGSA-N	0	1	464.562	2.865	1	0		JFAFMN
Cc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n(C)c1=O	ZINC000028566420	563069652	/nfs/dbraw/zinc/06/96/52/563069652.db2.gz	DVJYRJGVDBAXTD-UHFFFAOYSA-N	0	1	482.551	2.564	1	0		JFAFMN
CCCCn1c2nc3n(c2c(=O)n(CCCC)c1=O)c(=O)c(C)c(O)n3Cc1ccccc1	ZINC000034090869	563112063	/nfs/dbraw/zinc/11/20/63/563112063.db2.gz	YMFLZJLTCSTFGH-UHFFFAOYSA-N	0	1	451.527	2.635	1	0		JFAFMN
Cn1nc(C[C@@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCN2	ZINC000034209300	563112501	/nfs/dbraw/zinc/11/25/01/563112501.db2.gz	AHZHHMWUUGETMN-INIZCTEOSA-N	0	1	465.510	2.804	1	0		JFAFMN
C[N@H+]1CC[C@@]23c4c5c(OC(=O)c6ccccc6)ccc4C[C@@H]1[C@@H]2CC[C@H](OS(=O)(=O)[O-])[C@@H]3O5	ZINC000036221935	563124518	/nfs/dbraw/zinc/12/45/18/563124518.db2.gz	YEYZQNSVGVDYOU-MJFIPZRTSA-N	0	1	471.531	2.763	1	0	in-vivo	JFAFMN
CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)N(OCCCN4CCN(c5ccccc5)CC4)C(=O)[C@@H]31)[C@H](C)C2	ZINC000040407969	563140381	/nfs/dbraw/zinc/14/03/81/563140381.db2.gz	TWMICGSNKYQXQR-GUDIYSKTSA-N	0	1	481.593	2.649	1	0		JFAFMN
O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)NCCc2ccccc2)C1=O	ZINC000040847556	563149471	/nfs/dbraw/zinc/14/94/71/563149471.db2.gz	ZWEFYKMOYMKLKS-GOSISDBHSA-N	0	1	467.572	2.608	1	0		JFAFMN
COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N(C)[C@H]3C2=O)CC1	ZINC000040974251	563161639	/nfs/dbraw/zinc/16/16/39/563161639.db2.gz	FDMDECVFGKSBKB-DQMJNTIXSA-N	0	1	463.582	2.707	1	0		JFAFMN
CSCC[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)OCc1ccccc1	ZINC000045353614	563192164	/nfs/dbraw/zinc/19/21/64/563192164.db2.gz	FTOBDESMUQLLDM-INIZCTEOSA-N	0	1	489.001	2.956	1	0		JFAFMN