smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=N)N[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)CC1=O	ZINC000095576697	185380693	/nfs/dbraw/zinc/38/06/93/185380693.db2.gz	NJLBQDBNTWRZTM-IBGZPJMESA-N	0	0	318.380	2.827	1	30		DFEFRN
N#Cc1ccc2[nH]c(NC(=O)c3cc4ccccc4o3)nc2c1	ZINC000095598338	185382530	/nfs/dbraw/zinc/38/25/30/185382530.db2.gz	IMNAXTSKTUUJOS-UHFFFAOYSA-N	0	0	302.293	2.855	1	30		DFEFRN
O=C(Nc1ccccc1)C1=C2Nc3ccccc3N2CCC1=O	ZINC000103038992	185430294	/nfs/dbraw/zinc/43/02/94/185430294.db2.gz	AOXBTUWPBDHMSU-UHFFFAOYSA-N	0	0	305.337	2.742	1	30		DFEFRN
COc1cc(/C=N\C2=CC(=O)C(=O)c3ccccc32)ccc1O	ZINC000103181030	185437194	/nfs/dbraw/zinc/43/71/94/185437194.db2.gz	BMRHVGQKPLCKQW-GRSHGNNSSA-N	0	0	307.305	2.626	1	30		DFEFRN
CC(=O)Oc1ccc(OC(C)=O)c2cc(CCC=O)ccc12	ZINC000103271860	185442984	/nfs/dbraw/zinc/44/29/84/185442984.db2.gz	GIZRTCUIWGDZDV-UHFFFAOYSA-N	0	0	300.310	2.822	1	30		DFEFRN
COc1ccccc1/C=C/C(=N/NC(N)=S)c1ccccc1	ZINC000072120068	191039772	/nfs/dbraw/zinc/03/97/72/191039772.db2.gz	ZYDDEOOLLYRAPA-NMYIEGGISA-N	0	0	311.410	2.946	1	30		DFEFRN
O=C1NCCn2c(-c3ccc(F)cc3)c(/C=N/O)c3cccc1c32	ZINC000003832214	181048038	/nfs/dbraw/zinc/04/80/38/181048038.db2.gz	DZFLWZCKPVJFAH-UFFVCSGVSA-N	0	0	323.327	2.999	1	30		DFEFRN
C[C@H]1[C@H](NC(=O)COC(=O)c2ccc(C#N)cc2)CCC[C@@H]1C	ZINC000005677507	181270827	/nfs/dbraw/zinc/27/08/27/181270827.db2.gz	AALCAMPHSVEVOY-WOSRLPQWSA-N	0	0	314.385	2.656	2	30		DFEFRN
CC(C)[C@]1(C#CC2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005963298	181301567	/nfs/dbraw/zinc/30/15/67/181301567.db2.gz	DDCKTEMAWSITIN-HNNXBMFYSA-N	0	0	324.833	2.865	1	30		DFEFRN
COc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])o2)cc1	ZINC000007014203	181432228	/nfs/dbraw/zinc/43/22/28/181432228.db2.gz	KCDLNCXUGQFNIJ-RIYZIHGNSA-N	0	0	320.330	2.517	1	30		DFEFRN
CC1=C2[C@H](O)[C@@H]([C@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189358	182079335	/nfs/dbraw/zinc/07/93/35/182079335.db2.gz	LSLXPIOSZILQSX-SAYTVZCPSA-N	0	0	319.445	2.627	1	30		DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](O)[C@H]1NC(=O)c1ccccc1	ZINC000029395688	182563560	/nfs/dbraw/zinc/56/35/60/182563560.db2.gz	RJDKJKROWHBRCO-IAGOWNOFSA-N	0	0	322.364	2.561	1	30		DFEFRN
COc1ccc(Oc2ncc(C#C[C@H](C)NC(C)=O)s2)cc1	ZINC000036185004	182808380	/nfs/dbraw/zinc/80/83/80/182808380.db2.gz	DWXGJUAKEPHPJC-NSHDSACASA-N	0	0	316.382	2.820	1	30		DFEFRN
C/C(=N\NC(=S)N1CCCCC1)c1ccc([N+](=O)[O-])cc1	ZINC000040827875	183138531	/nfs/dbraw/zinc/13/85/31/183138531.db2.gz	NBNWBVVQPBDBDG-RVDMUPIBSA-N	0	0	306.391	2.679	1	30		DFEFRN
O=C(CCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2)NO	ZINC000066156507	184393844	/nfs/dbraw/zinc/39/38/44/184393844.db2.gz	BKBWVGYLVWDHMZ-UHFFFAOYSA-N	0	0	322.449	2.917	1	30		DFEFRN
O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccco1	ZINC000003328870	331479767	/nfs/dbraw/zinc/47/97/67/331479767.db2.gz	QVAYLLYGEYZSGM-UFWORHAWSA-N	0	0	324.283	2.548	3	30		DFEFRN
C=C[C@H](O)C#CC#CC[C@@H](O)[C@H](CCCCCCC)OC(C)=O	ZINC000100783501	571839945	/nfs/dbraw/zinc/83/99/45/571839945.db2.gz	PNELZYLPPYPWTP-OTWHNJEPSA-N	0	0	320.429	2.583	1	30	endogenous,in-man	DFEFRN
CC#CCOc1ccc(S(=O)(=O)[C@@H]2CC[C@H](S)C2)cc1	ZINC000028979396	581093821	/nfs/dbraw/zinc/09/38/21/581093821.db2.gz	MGTOBLJTRIDRIH-DZGCQCFKSA-N	0	0	310.440	2.713	1	30		DFEFRN
O=C1C=CC2(C=C1)OC[C@H](c1ccc(-c3cncnc3)cc1)O2	ZINC000096916741	185391482	/nfs/dbraw/zinc/39/14/82/185391482.db2.gz	QBAOEKGCOIXDCU-QGZVFWFLSA-N	0	0	306.321	2.623	1	30		DFEFRN
N#Cc1ccccc1COc1cccc2c1cnc1ncnn12	ZINC000103169391	185436699	/nfs/dbraw/zinc/43/66/99/185436699.db2.gz	NKKDYXJVEKLAGV-UHFFFAOYSA-N	0	0	301.309	2.728	1	30		DFEFRN
C=CCCCCOc1ncc(I)n1C	ZINC000103244459	185440419	/nfs/dbraw/zinc/44/04/19/185440419.db2.gz	ZQQSVNSMMHLBJG-UHFFFAOYSA-N	0	0	306.147	2.760	1	30		DFEFRN
O=C(CCS)Nc1csc2c1C(=O)c1ccccc1C2=O	ZINC000072108608	191037439	/nfs/dbraw/zinc/03/74/39/191037439.db2.gz	XHTMKRMDOKTYDU-UHFFFAOYSA-N	0	0	317.391	2.782	1	30		DFEFRN
C=C(C(=O)OC)[C@@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O	ZINC000032302193	290906270	/nfs/dbraw/zinc/90/62/70/290906270.db2.gz	LGQRRFSLSUNMQX-MZPVMMEZSA-N	0	0	322.401	2.989	1	30	biogenic,in-vitro	DFEFRN
CC[NH2+]C[C@]1(C)[C@H]2CC3=C(C(=O)[O-])[C@@H](C=O)C[C@]31[C@H](C)CC2	ZINC000085549085	290907874	/nfs/dbraw/zinc/90/78/74/290907874.db2.gz	NBMYGUUOMXQQFL-WYEVINAZSA-N	0	0	305.418	2.638	1	30	biogenic,in-vitro	DFEFRN
O[C@]1(c2ccccc2)C/C(=N\n2cnnc2)C=C1c1ccccc1	ZINC000004144203	181078495	/nfs/dbraw/zinc/07/84/95/181078495.db2.gz	YXEFFTPLRANPIN-WDUNQMNWSA-N	0	0	316.364	2.857	3	30		DFEFRN
Cc1ccc(NC(=O)[C@@H](Cc2cccs2)/C(N)=N/O)cc1	ZINC000004169780	181080822	/nfs/dbraw/zinc/08/08/22/181080822.db2.gz	XUDIJJWONVUZSB-ZDUSSCGKSA-N	0	0	303.387	2.600	3	30		DFEFRN
COC(=O)CN1[C@]2(C#N)CCCC[C@@H]2C[C@@H]2CCCC[C@@]21C#N	ZINC000004395939	181106477	/nfs/dbraw/zinc/10/64/77/181106477.db2.gz	DLDKEYYKRGCFRJ-YJEJQGFLSA-N	0	0	315.417	2.770	3	30		DFEFRN
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)C[C@H](O)CC(CO)(CO)[C@@H]1CC3	ZINC000004716557	181141900	/nfs/dbraw/zinc/14/19/00/181141900.db2.gz	MLSYHUFQDGSRNM-UIWVKPTASA-N	0	0	320.473	2.891	1	30		DFEFRN
COC1=CC(=O)C2=C(C1=O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2	ZINC000073352019	191308239	/nfs/dbraw/zinc/30/82/39/191308239.db2.gz	XVFJSCSFPSFWMV-KYOGJALFSA-N	0	0	316.397	2.562	1	30		DFEFRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4C(=O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000005495997	181249835	/nfs/dbraw/zinc/24/98/35/181249835.db2.gz	PZVUPPKUNFKHBG-ZCZIVUJSSA-N	0	0	320.429	2.736	1	30		DFEFRN
C=CCNC(=S)N1C[C@H](C)C(=O)Nc2cc(Cl)ccc21	ZINC000005551559	181256216	/nfs/dbraw/zinc/25/62/16/181256216.db2.gz	QBFISCXHYGJJAE-VIFPVBQESA-N	0	0	309.822	2.795	1	30		DFEFRN
Clc1cc(N=NC(c2ccccc2)c2ncccn2)ncn1	ZINC000005850858	181289717	/nfs/dbraw/zinc/28/97/17/181289717.db2.gz	MLKCLHWCFALDKM-HMAPJEAMSA-N	0	0	310.748	2.785	1	30		DFEFRN
CCC[C@H](C(=O)[N-]S(=O)(=O)c1ccccc1)[n+]1ccccc1	ZINC000005924294	181296760	/nfs/dbraw/zinc/29/67/60/181296760.db2.gz	GXSRIBBKVKZFDZ-OAHLLOKOSA-O	0	0	319.406	2.661	1	30		DFEFRN
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccccc1	ZINC000013746717	181889076	/nfs/dbraw/zinc/88/90/76/181889076.db2.gz	KXQYGIYJFYJKAE-UHFFFAOYSA-N	0	0	303.365	2.871	1	30		DFEFRN
Cc1nccnc1C(C)N=NC(=S)N1CC2CCC(CC2)C1	ZINC000017140412	182077049	/nfs/dbraw/zinc/07/70/49/182077049.db2.gz	IKFZJKOFLWEGDZ-XDHOZWIPSA-N	0	0	317.462	2.917	1	30		DFEFRN
COC(=O)[C@H](CC(C)C)NC1=CC(=O)c2ccccc2C1=O	ZINC000028529645	182528301	/nfs/dbraw/zinc/52/83/01/182528301.db2.gz	ISQYIDREBRAVJM-RAOBZKRQSA-N	0	0	301.342	2.811	1	30		DFEFRN
COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/O	ZINC000101998504	193855345	/nfs/dbraw/zinc/85/53/45/193855345.db2.gz	OJOOXZOCADBPJY-NVVUQHMZSA-N	0	0	307.309	2.662	1	30		DFEFRN
Cc1cc(C)nc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])o2)c1	ZINC000040828846	183138201	/nfs/dbraw/zinc/13/82/01/183138201.db2.gz	RSLSNZUGTMDXQM-VGOFMYFVSA-N	0	0	319.346	2.520	1	30		DFEFRN
C#CCN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21	ZINC000040915040	183148203	/nfs/dbraw/zinc/14/82/03/183148203.db2.gz	KCJGULQJAAMRPK-BTRQGYIVSA-N	0	0	313.356	2.512	1	30		DFEFRN
O=c1c(/C=N/[C@@H](CO)Cc2ccccc2)coc2ccccc12	ZINC000040943020	183149599	/nfs/dbraw/zinc/14/95/99/183149599.db2.gz	AIQCUYPZHIPBIH-MBTVCVBTSA-N	0	0	307.349	2.816	1	30		DFEFRN
Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cc[nH]c(=O)c2)n1	ZINC000040976817	183153865	/nfs/dbraw/zinc/15/38/65/183153865.db2.gz	VPUIGWUVOAHTDT-LTGZKZEYSA-N	0	0	320.352	2.567	1	30		DFEFRN
Cn1cc(/C=C2\CCc3ccccc3C2=O)cc1/C=C/C(=O)NO	ZINC000040862483	183144620	/nfs/dbraw/zinc/14/46/20/183144620.db2.gz	NHSWXSIIRMRJSJ-RQADFKIXSA-N	0	0	322.364	2.756	1	30		DFEFRN
COc1ccccc1-c1c2c(N)c(C#N)sc2nc(N)c1C#N	ZINC000095598431	185382336	/nfs/dbraw/zinc/38/23/36/185382336.db2.gz	IWXJIMREDYNBCA-UHFFFAOYSA-N	0	0	321.365	2.880	1	30		DFEFRN
CNc1nc(NC2CCCC2)nc(NC2(C#N)CCCCC2)n1	ZINC000096924105	185391662	/nfs/dbraw/zinc/39/16/62/185391662.db2.gz	ONMLSSMIESOHFN-UHFFFAOYSA-N	0	0	315.425	2.906	1	30		DFEFRN
C#Cc1cccc(-n2ccc3cc(OC)cc(OC)c3c2=O)c1	ZINC000096938014	185392926	/nfs/dbraw/zinc/39/29/26/185392926.db2.gz	MGROHPNMUUDFSY-UHFFFAOYSA-N	0	0	305.333	2.989	1	30		DFEFRN
COc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2	ZINC000072114601	191038050	/nfs/dbraw/zinc/03/80/50/191038050.db2.gz	UVRPOQWNYPHKRF-NVVUQHMZSA-N	0	0	307.309	2.662	1	30		DFEFRN
C=C[C@@]12C[N+](C)([O-])[C@H]3C[C@@]14c1ccccc1N=C4[C@H]1C[C@@H]2[C@@H]3CO1	ZINC000085510842	290906792	/nfs/dbraw/zinc/90/67/92/290906792.db2.gz	OISZCFMVBRTVHR-MKNJBKAASA-N	0	0	322.408	2.948	1	30	biogenic,in-vitro	DFEFRN
C=CCNC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1	ZINC000072323734	191122049	/nfs/dbraw/zinc/12/20/49/191122049.db2.gz	JLDNLFSDUFSZEH-UHFFFAOYSA-N	0	0	316.364	2.872	2	30		DFEFRN
CC(C)=NNC(=S)Nc1cccc(C2N=NC(=S)O2)c1	ZINC000073170214	191288017	/nfs/dbraw/zinc/28/80/17/191288017.db2.gz	KCZAKHHZLKLBIT-UHFFFAOYSA-N	0	0	307.404	2.708	1	30		DFEFRN
COC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(F)cc1	ZINC000073222764	191294821	/nfs/dbraw/zinc/29/48/21/191294821.db2.gz	RABAOMVVZATWMI-UHFFFAOYSA-N	0	0	300.289	2.863	1	30		DFEFRN
C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1	ZINC000005861777	181290467	/nfs/dbraw/zinc/29/04/67/181290467.db2.gz	UNEUVJKBKMVWKT-ASFOJOQISA-N	0	0	315.354	2.634	1	30		DFEFRN
CCC#C[C@@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005964737	181301617	/nfs/dbraw/zinc/30/16/17/181301617.db2.gz	XTBSYXPVDQUHLQ-AWEZNQCLSA-N	0	0	310.806	2.619	1	30		DFEFRN
CCC#C[C@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005964742	181301679	/nfs/dbraw/zinc/30/16/79/181301679.db2.gz	XTBSYXPVDQUHLQ-CQSZACIVSA-N	0	0	310.806	2.619	1	30		DFEFRN
COC(=O)c1ccccc1/C=N/NC(=S)NC1CCCCC1	ZINC000008083901	181525006	/nfs/dbraw/zinc/52/50/06/181525006.db2.gz	BHTJFLSEMCDPMG-GZTJUZNOSA-N	0	0	319.430	2.604	1	30		DFEFRN
COC(=O)CN1[C@]2(C#N)CCCC[C@H]2C[C@@H]2CCCC[C@@]21C#N	ZINC000013116314	181829105	/nfs/dbraw/zinc/82/91/05/181829105.db2.gz	DLDKEYYKRGCFRJ-UOVPBQLFSA-N	0	0	315.417	2.770	1	30		DFEFRN
c1nn(-c2ccccc2)c2ncnc(N=NCc3ccncc3)c12	ZINC000014946158	181976926	/nfs/dbraw/zinc/97/69/26/181976926.db2.gz	BYTNUXIIMYFFMP-UFFVCSGVSA-N	0	0	315.340	2.657	1	30		DFEFRN
CC1=C2[C@H](O)[C@@H]([C@@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189361	182079583	/nfs/dbraw/zinc/07/95/83/182079583.db2.gz	LSLXPIOSZILQSX-JTYAGIKBSA-N	0	0	319.445	2.627	1	30		DFEFRN
C[n+]1c2ccccc2c(N[C@@H](CS)C(=O)[O-])c2ccccc21	ZINC000017193646	182079377	/nfs/dbraw/zinc/07/93/77/182079377.db2.gz	FKZAUIUUVKRKMS-ZDUSSCGKSA-O	0	0	313.402	2.612	1	30		DFEFRN
C=CCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N	ZINC000026575401	182446460	/nfs/dbraw/zinc/44/64/60/182446460.db2.gz	NUAROJLGCSZEFW-UHFFFAOYSA-N	0	0	302.378	2.855	1	30		DFEFRN
CC(C)C(=O)N1CCO[C@@H]2[C@H]1c1cc(C#N)ccc1OC2(C)C	ZINC000027523939	182474839	/nfs/dbraw/zinc/47/48/39/182474839.db2.gz	OGWVRYVZHVASIK-HZPDHXFCSA-N	0	0	314.385	2.654	1	30		DFEFRN
C[S@](=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1	ZINC000039316629	183016605	/nfs/dbraw/zinc/01/66/05/183016605.db2.gz	QSXNUMYCMJGTKX-OAQYLSRUSA-N	0	0	302.311	2.996	1	30		DFEFRN
CC(=O)N(C(C)=O)/C(=N\OC(=O)c1ccccc1)c1ccccc1	ZINC000040585077	183105935	/nfs/dbraw/zinc/10/59/35/183105935.db2.gz	URYRKXPESZKPSJ-ZPHPHTNESA-N	0	0	324.336	2.600	1	30		DFEFRN
CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12	ZINC000049048782	183706008	/nfs/dbraw/zinc/70/60/08/183706008.db2.gz	BBLFIAZNZVOSFP-UHFFFAOYSA-N	0	0	324.361	2.953	1	30		DFEFRN
CN1C(=O)CN(N=Cc2ccc(-c3cccc(Cl)c3)o2)C1=O	ZINC000095576143	185380634	/nfs/dbraw/zinc/38/06/34/185380634.db2.gz	OREMJTNGQJCIMS-CAOOACKPSA-N	0	0	317.732	2.828	1	30		DFEFRN
C/C(=N\NC(N)=S)[C@H](C)Oc1ccc(Cl)c(Cl)c1	ZINC000103257697	185441908	/nfs/dbraw/zinc/44/19/08/185441908.db2.gz	NXPBTKVPMPQFET-CKLBDGOISA-N	0	0	306.218	2.970	1	30		DFEFRN
COc1cccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)c1	ZINC000071340425	190960316	/nfs/dbraw/zinc/96/03/16/190960316.db2.gz	YMWZFVRRHGUOLL-UHFFFAOYSA-N	0	0	320.392	2.897	1	30		DFEFRN
C=CC[C@@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1	ZINC000072177423	191070966	/nfs/dbraw/zinc/07/09/66/191070966.db2.gz	QMMZZRBRXXVTHB-RKZRJXCSSA-N	0	0	310.357	2.627	1	30		DFEFRN
COc1ccc(Oc2ncccc2/C(=N/O)n2ccnc2)cc1	ZINC000072180119	191072122	/nfs/dbraw/zinc/07/21/22/191072122.db2.gz	IHQATJJUJXSTOO-CYVLTUHYSA-N	0	0	310.313	2.763	1	30		DFEFRN
COC1=CC(=O)C2=C(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1=O	ZINC000085614171	290908572	/nfs/dbraw/zinc/90/85/72/290908572.db2.gz	FRKQXCXTRIFGAC-DEYYWGMASA-N	0	0	304.386	2.562	1	30	biogenic,in-vitro	DFEFRN
CC(C)=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1	ZINC000003964987	181059910	/nfs/dbraw/zinc/05/99/10/181059910.db2.gz	VVERGBRUOYMFMJ-ZFWWWQNUSA-N	0	0	302.378	2.528	1	30		DFEFRN
Cc1cnc(CNc2ncncc2-c2ccccc2C#N)cn1	ZINC000004268275	181089901	/nfs/dbraw/zinc/08/99/01/181089901.db2.gz	YIFJQOSOEFTEHM-UHFFFAOYSA-N	0	0	302.341	2.726	1	30		DFEFRN
C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C#N)cc1	ZINC000004979652	181183699	/nfs/dbraw/zinc/18/36/99/181183699.db2.gz	YVICKURUZXEDQJ-DEDYPNTBSA-N	0	0	308.410	2.947	3	30		DFEFRN
O=C([O-])[C@@H](CS)[NH2+]Cc1c2ccccc2nc2ccccc21	ZINC000005497603	181249753	/nfs/dbraw/zinc/24/97/53/181249753.db2.gz	MLJHHZSNUIJOAR-MRXNPFEDSA-N	0	0	312.394	2.861	1	30		DFEFRN
C#C[C@]1(O)CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	ZINC000077312130	398898302	/nfs/dbraw/zinc/89/83/02/398898302.db2.gz	GFUSEGGPVQNTTK-WLCXVKOPSA-N	0	0	312.409	2.672	2	30		DFEFRN
COc1cccc(NC(=S)N/N=C(\C)c2ccccn2)c1	ZINC000006406717	181338307	/nfs/dbraw/zinc/33/83/07/181338307.db2.gz	HUJGMVNCDWLAJH-WOJGMQOQSA-N	0	0	300.387	2.801	1	30		DFEFRN
COc1ccccc1NC(=N)NN=Cc1c[nH]c2ccccc12	ZINC000006424805	181340030	/nfs/dbraw/zinc/34/00/30/181340030.db2.gz	LNVYUQYTVYZGEA-RGVLZGJSSA-N	0	0	307.357	2.746	1	30		DFEFRN
COCCNC(=S)N=NC1C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000018202976	182098078	/nfs/dbraw/zinc/09/80/78/182098078.db2.gz	ILRFGNRVUNNMTF-FOCLMDBBSA-N	0	0	323.334	2.798	1	30		DFEFRN
Cc1nn2c(nc(C)c(CCC(=O)NO)c2C)c1-c1ccccc1	ZINC000020282654	182203541	/nfs/dbraw/zinc/20/35/41/182203541.db2.gz	JBFKPVBUSBYBOV-UHFFFAOYSA-N	0	0	324.384	2.760	2	30		DFEFRN
O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc([N+](=O)[O-])o1	ZINC000098084961	193783889	/nfs/dbraw/zinc/78/38/89/193783889.db2.gz	IWRXKCFUSSGWTD-ALCCZGGFSA-N	0	0	322.327	2.536	1	30		DFEFRN
O=C(NO)c1cc2ccn(Cc3cccc(Cl)c3F)c2cn1	ZINC000038606122	183004359	/nfs/dbraw/zinc/00/43/59/183004359.db2.gz	YLOSJUAVIXGMEA-UHFFFAOYSA-N	0	0	319.723	2.996	1	30		DFEFRN
CC#C[C@@]1(O)CC[C@@]2(CCO)c3ccc(O)cc3CC[C@@H]2C1	ZINC000040860342	183143602	/nfs/dbraw/zinc/14/36/02/183143602.db2.gz	PMYMWDFTZIXYCW-LZQZEXGQSA-N	0	0	300.398	2.513	1	30		DFEFRN
COc1cccc(Sc2ccccc2C=NNC(=N)N)c1	ZINC000040949981	183150674	/nfs/dbraw/zinc/15/06/74/183150674.db2.gz	MGOKVNSFTKWDAV-VCHYOVAHSA-N	0	0	300.387	2.663	1	30		DFEFRN
CCCCCCCOc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1	ZINC000043845670	183388093	/nfs/dbraw/zinc/38/80/93/183388093.db2.gz	VPVGYEBGDGZLSV-OAHLLOKOSA-N	0	0	320.389	2.687	1	30		DFEFRN
O=C1Nc2cc(O)c(O)cc2C1=NNc1ccc(Cl)cc1	ZINC000066065953	184386442	/nfs/dbraw/zinc/38/64/42/184386442.db2.gz	ONNIFWGMUAKRCG-UHFFFAOYSA-N	0	0	303.705	2.520	1	30		DFEFRN
C=CCC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C	ZINC000066259110	184399312	/nfs/dbraw/zinc/39/93/12/184399312.db2.gz	MFEGGABHYWBRGO-HNNXBMFYSA-N	0	0	314.337	2.994	1	30		DFEFRN
N=C(N)Nc1ncc(Cl)cc1C=Cc1ccc2c(c1)OCO2	ZINC000013436575	581097189	/nfs/dbraw/zinc/09/71/89/581097189.db2.gz	XHASJBWDTDCABE-HNQUOIGGSA-N	0	0	316.748	2.539	1	30		DFEFRN
C=CCn1c(=O)nc2oc3ccc4ccccc4c3cc-2c1=O	ZINC000095552296	185379313	/nfs/dbraw/zinc/37/93/13/185379313.db2.gz	ZHFZFWQLQPTIEC-UHFFFAOYSA-N	0	0	304.305	2.794	1	30		DFEFRN
C[C@@]1(c2cc(-c3cncc(C#N)c3)cs2)CC(=O)N=C(N)C1	ZINC000096906865	185390767	/nfs/dbraw/zinc/39/07/67/185390767.db2.gz	IFIQAZIOZKDYIB-INIZCTEOSA-N	0	0	310.382	2.617	1	30		DFEFRN
COc1cc2c(cc1C)C(=O)C(OC)=C1C2=CC(=O)C(=O)C1C	ZINC000096914494	185391307	/nfs/dbraw/zinc/39/13/07/185391307.db2.gz	IYGRWBQEGQIQRP-UHFFFAOYSA-N	0	0	312.321	2.899	1	30		DFEFRN
Cc1ccccc1C#Cc1ccc(C(=O)N[C@H](C)C(C)(C)O)nc1	ZINC000096933587	185392729	/nfs/dbraw/zinc/39/27/29/185392729.db2.gz	HWEIPNVKHNFUBM-OAHLLOKOSA-N	0	0	322.408	2.679	1	30		DFEFRN
O=C(/C=C/c1ccccc1)N1C=CC(=O)[C@H](O)[C@H]1c1ccccc1	ZINC000096938185	185393072	/nfs/dbraw/zinc/39/30/72/185393072.db2.gz	YQZDRXHWMSGIRN-UBGMWTFPSA-N	0	0	319.360	2.727	1	30		DFEFRN
CNC(=O)/C(=N/OC)c1c(OC)cccc1Oc1ccccc1	ZINC000090191474	185286435	/nfs/dbraw/zinc/28/64/35/185286435.db2.gz	GLJYKDBEPGXKRM-KNTRCKAVSA-N	0	0	314.341	2.584	1	30		DFEFRN
COCCN1C(=O)N(C)[C@H](c2ccccc2)C(C(C)=O)=C1C	ZINC000072141975	191049454	/nfs/dbraw/zinc/04/94/54/191049454.db2.gz	NZFBEOHHYZYDGW-MRXNPFEDSA-N	0	0	302.374	2.605	1	30		DFEFRN
COCCN(/C(=N\O)c1cccnc1OCC(C)C)C(C)C	ZINC000072183435	191072521	/nfs/dbraw/zinc/07/25/21/191072521.db2.gz	BRGMTJXHKAUOHC-SDXDJHTJSA-N	0	0	309.410	2.609	1	30		DFEFRN
C=CCOc1cccc([C@@]2(O)c3ccccc3C3=NCCCN32)c1	ZINC000001861986	180899774	/nfs/dbraw/zinc/89/97/74/180899774.db2.gz	CAXMHLXZDZZJTG-HXUWFJFHSA-N	0	0	320.392	2.911	1	30		DFEFRN
CCC#C[C@]1(C(C)C)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005964741	181301637	/nfs/dbraw/zinc/30/16/37/181301637.db2.gz	BXJFUCRMTALKRB-CQSZACIVSA-N	0	0	312.822	2.865	1	30		DFEFRN
COc1ccc(NC(=S)N/N=C/c2cccc(C)n2)cc1	ZINC000006491336	181345188	/nfs/dbraw/zinc/34/51/88/181345188.db2.gz	JTROJADUGZRALX-MHWRWJLKSA-N	0	0	300.387	2.719	1	30		DFEFRN
C/C(=N\NC(=S)NC(C)C)c1ccccc1OC(F)F	ZINC000013685572	181879352	/nfs/dbraw/zinc/87/93/52/181879352.db2.gz	FYDNEBKPJXANHN-RQZCQDPDSA-N	0	0	301.362	2.885	3	30		DFEFRN
Cc1cc(C2N=NC(=S)N2N=Cc2sccc2C)n[nH]1	ZINC000015987705	182027612	/nfs/dbraw/zinc/02/76/12/182027612.db2.gz	PJCWBMDCWGHWDJ-MLPAPPSSSA-N	0	0	304.404	2.517	1	30		DFEFRN
N#C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1	ZINC000026390392	182439940	/nfs/dbraw/zinc/43/99/40/182439940.db2.gz	WHVZVOOTKJMIQH-INIZCTEOSA-N	0	0	303.321	2.732	1	30		DFEFRN
C(#Cc1ncnc2c1ncn2C1CCOCC1)c1ccccc1	ZINC000027988935	182502030	/nfs/dbraw/zinc/50/20/30/182502030.db2.gz	FIVQBWNSSIQYLM-UHFFFAOYSA-N	0	0	304.353	2.578	1	30		DFEFRN
COC(=O)[C@@H](CCSC)NC1=CC(=O)c2ccccc2C1=O	ZINC000028529647	182528536	/nfs/dbraw/zinc/52/85/36/182528536.db2.gz	NOPBLAFYQGSFRM-CDWYDPPVSA-N	0	0	319.382	2.518	1	30		DFEFRN
OC[C@H](O)C#CC#CCCCCCCC#C/C=C\Br	ZINC000038691765	183006284	/nfs/dbraw/zinc/00/62/84/183006284.db2.gz	VNGBJHIEIWROOZ-OBEJXRGXSA-N	0	0	323.230	2.599	1	30		DFEFRN
CCOC(=O)[C@H]1C(=O)C=C(N2CCCC2)C[C@H]1c1ccccc1	ZINC000040420236	183064164	/nfs/dbraw/zinc/06/41/64/183064164.db2.gz	ICWJCHBOLDYCLJ-FUHWJXTLSA-N	0	0	313.397	2.902	1	30		DFEFRN
C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@H]1O[C@@H]1CCCCCCC	ZINC000100778827	574418823	/nfs/dbraw/zinc/41/88/23/574418823.db2.gz	GWHBQXMCXHWXBO-INDMIFKZSA-N	0	0	318.413	2.600	1	30	endogenous,in-man	DFEFRN
C=CCNC(=S)N/N=C(/c1ccccc1)c1cccc(C)n1	ZINC000095586276	185381474	/nfs/dbraw/zinc/38/14/74/185381474.db2.gz	ZSGGDJOHQBJOFG-SILNSSARSA-N	0	0	310.426	2.793	1	30		DFEFRN
C[C@@H](NC(=O)c1ccc(C#Cc2ccccn2)cn1)C(C)(C)F	ZINC000096933572	185392766	/nfs/dbraw/zinc/39/27/66/185392766.db2.gz	UMFPXAYQOVZPMM-CYBMUJFWSA-N	0	0	311.360	2.743	1	30		DFEFRN
O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCCC1)C2	ZINC000096933604	185392825	/nfs/dbraw/zinc/39/28/25/185392825.db2.gz	FCXSSUYDHIGTNN-UHFFFAOYSA-N	0	0	316.401	2.661	1	30		DFEFRN
CCOC(=O)c1sc(N=NC(C)c2ccccn2)nc1C	ZINC000096937532	185393013	/nfs/dbraw/zinc/39/30/13/185393013.db2.gz	HXVSXELBPPIAPZ-RQZCQDPDSA-N	0	0	304.375	2.859	1	30		DFEFRN
NC(=S)N/N=C/c1c2ccccc2[nH]c1-c1ccc(O)cc1	ZINC000082152606	192362304	/nfs/dbraw/zinc/36/23/04/192362304.db2.gz	YNZANSKBEOQTAK-GIJQJNRQSA-N	0	0	310.382	2.708	1	30		DFEFRN
CC(C)(C)NC(=O)C(=O)/C=C/c1ccc(Br)cc1	ZINC000072172155	191069407	/nfs/dbraw/zinc/06/94/07/191069407.db2.gz	YLEZADOPRDMKAQ-RMKNXTFCSA-N	0	0	310.191	2.946	1	30		DFEFRN
CCO[C@@H]1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O	ZINC000072172274	191069453	/nfs/dbraw/zinc/06/94/53/191069453.db2.gz	FOIXFFCXNKFBPS-MWJQBAMBSA-N	0	0	314.337	2.699	1	30		DFEFRN
CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@@H]2O[C@@H]2C1=O	ZINC000072176968	191070737	/nfs/dbraw/zinc/07/07/37/191070737.db2.gz	VYIQZGUCEDELGZ-OCVGTWLNSA-N	0	0	312.406	2.794	1	30		DFEFRN
COc1ccc(OCc2cn(Cc3ccc(C#N)cc3)nn2)cc1	ZINC000072179418	191071811	/nfs/dbraw/zinc/07/18/11/191071811.db2.gz	QDSWYLHEWRGGNN-UHFFFAOYSA-N	0	0	320.352	2.786	1	30		DFEFRN
CCN(CC)c1cccc(Oc2ccc(/C(N)=N/O)cn2)c1	ZINC000072184285	191072258	/nfs/dbraw/zinc/07/22/58/191072258.db2.gz	VQXKBEHFYLFFHT-UHFFFAOYSA-N	0	0	300.362	2.815	1	30		DFEFRN
CC(=O)C[C@@]1(O)C(=O)C(C)=C2OC[C@@H](C)c3ccc(C)c1c32	ZINC000014439248	290907350	/nfs/dbraw/zinc/90/73/50/290907350.db2.gz	UTWJVJSYBONGHX-MGNBDDOMSA-N	0	0	300.354	2.609	1	30	biogenic,in-vitro	DFEFRN
C[C@@]1(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@]1(C#N)C(N)=O	ZINC000004751693	181148473	/nfs/dbraw/zinc/14/84/73/181148473.db2.gz	AULLVELPQDRFRM-SNRMKQJTSA-N	0	0	304.349	2.668	2	30		DFEFRN
C=CCOc1cccc([C@]2(O)c3ccccc3C3=NCCCN32)c1	ZINC000005852739	181290085	/nfs/dbraw/zinc/29/00/85/181290085.db2.gz	CAXMHLXZDZZJTG-FQEVSTJZSA-N	0	0	320.392	2.911	1	30		DFEFRN
COc1ccc(CCNC=C2C(=O)CCCC2=O)cc1OC	ZINC000096268960	193607965	/nfs/dbraw/zinc/60/79/65/193607965.db2.gz	QBQPQUBCYQZNOF-WOJGMQOQSA-N	0	0	303.358	2.882	1	30		DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](NCc2ccccc2)[C@H]1O	ZINC000013652384	181874458	/nfs/dbraw/zinc/87/44/58/181874458.db2.gz	SCWHDFQWIPKECK-ZWKOTPCHSA-N	0	0	308.381	2.921	1	30		DFEFRN
CCOC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000013780514	181895304	/nfs/dbraw/zinc/89/53/04/181895304.db2.gz	ZYJUTIWIZNCFCW-UHFFFAOYSA-N	0	0	321.354	2.970	1	30		DFEFRN
OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1OCc1ccccc1	ZINC000013783058	181896221	/nfs/dbraw/zinc/89/62/21/181896221.db2.gz	NDTLZWYYUXUOQG-HKBOAZHASA-N	0	0	320.388	2.939	1	30		DFEFRN
C=C(C)[C@@H](O)COc1c2ccoc2c(OC)c2oc(=O)ccc12	ZINC000014558107	181959446	/nfs/dbraw/zinc/95/94/46/181959446.db2.gz	FEOYRZYUONWQSO-LBPRGKRZSA-N	0	0	316.309	2.864	1	30	biogenic,in-vitro	DFEFRN
O=S(=O)([C@@H]1O[C@H]1c1ccc(Cl)c(Cl)c1)N1CCCC1	ZINC000026291453	182437005	/nfs/dbraw/zinc/43/70/05/182437005.db2.gz	YLUHXBSEKLIFNG-RYUDHWBXSA-N	0	0	322.213	2.816	1	30		DFEFRN
COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccccc1)C2=O	ZINC000028522006	182526363	/nfs/dbraw/zinc/52/63/63/182526363.db2.gz	ZWNVODQVXCRNRF-UHFFFAOYSA-N	0	0	313.334	2.910	1	30		DFEFRN
Cc1ccc(NC(=O)N=C2NC(=O)[C@@H]3CCCN23)cc1Cl	ZINC000028569691	182529055	/nfs/dbraw/zinc/52/90/55/182529055.db2.gz	YTHDYZPPADAUTG-NSHDSACASA-N	0	0	306.753	2.971	1	30		DFEFRN
O=[N+]([O-])c1cnc(-c2nc(/C=N/N3CCCCC3)cs2)s1	ZINC000038816475	183010594	/nfs/dbraw/zinc/01/05/94/183010594.db2.gz	QUZTXHBBHOTJJX-MKMNVTDBSA-N	0	0	323.403	2.995	1	30		DFEFRN
O=C1C=C(Nc2ccccc2)C(=O)c2cnc3c(c21)C(=O)CCC3	ZINC000101908146	193849056	/nfs/dbraw/zinc/84/90/56/193849056.db2.gz	QBBNWQBGFMTSKR-UHFFFAOYSA-N	0	0	318.332	2.976	1	30		DFEFRN
CC(=O)[C@H](Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1	ZINC000040466571	183072882	/nfs/dbraw/zinc/07/28/82/183072882.db2.gz	GNOMIQUSXOTDFM-KRWDZBQOSA-N	0	0	318.394	2.901	1	30		DFEFRN
COc1ccccc1C1=C(NC(C)=O)C(=O)c2ccccc2C1=O	ZINC000040915447	183148015	/nfs/dbraw/zinc/14/80/15/183148015.db2.gz	XQZBKYJJMPZNCY-UHFFFAOYSA-N	0	0	321.332	2.622	1	30		DFEFRN
N#Cc1ccc(-c2cnc3ccc(NC[C@@H]4CCCO4)nn32)cc1	ZINC000040955845	183151685	/nfs/dbraw/zinc/15/16/85/183151685.db2.gz	XNXUAUVDPXAUGI-HNNXBMFYSA-N	0	0	319.368	2.859	1	30		DFEFRN
Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1	ZINC000040875421	183145651	/nfs/dbraw/zinc/14/56/51/183145651.db2.gz	WAGKXVZACXUBGC-UHFFFAOYSA-N	0	0	305.337	2.571	1	30		DFEFRN
O=c1oc(CCCO)cc2ccc(C#Cc3cccnc3)cc21	ZINC000061949569	184198405	/nfs/dbraw/zinc/19/84/05/184198405.db2.gz	GAVKEMIXIIMNDL-UHFFFAOYSA-N	0	0	305.333	2.513	3	30		DFEFRN
N#Cc1ccccc1NC(=O)Cn1sc2ccccc2c1=O	ZINC000066165998	184394459	/nfs/dbraw/zinc/39/44/59/184394459.db2.gz	TYWLFGIIOPUPKZ-UHFFFAOYSA-N	0	0	309.350	2.573	1	30		DFEFRN
COc1ccc(C=NN=C2CC(C)(C)Cc3n[nH]c(=O)cc32)cc1	ZINC000013118187	277868762	/nfs/dbraw/zinc/86/87/62/277868762.db2.gz	OMELJXJCHYXPCB-ICJSSIGESA-N	0	0	324.384	2.574	1	30		DFEFRN
C(#Cc1ccc2ccc(C#CC3=NCC=C3)nc2n1)c1ccc[nH]1	ZINC000306121001	336397648	/nfs/dbraw/zinc/39/76/48/336397648.db2.gz	AXDHAVJYMVEHNB-UHFFFAOYSA-N	0	0	308.344	2.702	2	30		DFEFRN
C=C(C)CN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl	ZINC000095565714	185380364	/nfs/dbraw/zinc/38/03/64/185380364.db2.gz	KMOLTUAVIKNTBH-AWEZNQCLSA-N	0	0	324.783	2.662	1	30		DFEFRN
C[C@]12CC[C@@H]3[C@@H](C[C@@H](O)C4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000306122502	398507014	/nfs/dbraw/zinc/50/70/14/398507014.db2.gz	VLTNWNUPWHBSQY-RYPJVZBKSA-N	0	0	302.414	2.626	2	30		DFEFRN
O=C1c2ccc(C#Cc3ccccn3)nc2CCN1C1CCCC1	ZINC000071340535	190959693	/nfs/dbraw/zinc/95/96/93/190959693.db2.gz	ZHGYUSRDOIJALS-UHFFFAOYSA-N	0	0	317.392	2.817	1	30		DFEFRN
COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3Cl)cc1	ZINC000072176323	191070627	/nfs/dbraw/zinc/07/06/27/191070627.db2.gz	MMYSJQIRNWEJRM-UHFFFAOYSA-N	0	0	316.696	2.864	1	30		DFEFRN
C=C(C)[C@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OC	ZINC000033832549	290906276	/nfs/dbraw/zinc/90/62/76/290906276.db2.gz	UQPGYZLENAHHQZ-HNNXBMFYSA-N	0	0	317.385	2.689	1	30	biogenic,in-vitro	DFEFRN
C=C1[C@@H]2CC[C@H]3[C@@](CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]34C)([C@@H]2O)[C@H]1O	ZINC000095914602	290906774	/nfs/dbraw/zinc/90/67/74/290906774.db2.gz	ZAKITPKIZFTDJV-ZZBFFXHDSA-N	0	0	320.473	2.888	1	30	biogenic,in-vitro	DFEFRN
Cc1cc(Br)c(C)c2c1/C(=N/NC(N)=S)CC2	ZINC000073195994	191290130	/nfs/dbraw/zinc/29/01/30/191290130.db2.gz	BILULBFPRNYCBQ-XNTDXEJSSA-N	0	0	312.236	2.549	1	30		DFEFRN
CC(C)[C@@]1(C#CC2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005963223	181301235	/nfs/dbraw/zinc/30/12/35/181301235.db2.gz	DDCKTEMAWSITIN-OAHLLOKOSA-N	0	0	324.833	2.865	1	30		DFEFRN
COc1ccccc1NC(=S)N/N=C/c1cccc(C)n1	ZINC000006491339	181345087	/nfs/dbraw/zinc/34/50/87/181345087.db2.gz	NPLDVFDLXXEHQN-MHWRWJLKSA-N	0	0	300.387	2.719	1	30		DFEFRN
C=C1CCN(c2ccc(C(=O)NCCC)cc2[N+](=O)[O-])CC1	ZINC000012509069	181769063	/nfs/dbraw/zinc/76/90/63/181769063.db2.gz	UNAZSZATWAKTQE-UHFFFAOYSA-N	0	0	303.362	2.891	3	30		DFEFRN
CC1=C2[C@H](O)[C@H]([C@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189352	182079585	/nfs/dbraw/zinc/07/95/85/182079585.db2.gz	LSLXPIOSZILQSX-VBZWBGKMSA-N	0	0	319.445	2.627	1	30		DFEFRN
C[C@H](Nc1c(Nc2ccc(CC#N)cc2)c(=O)c1=O)C(C)(C)C	ZINC000028222796	182512672	/nfs/dbraw/zinc/51/26/72/182512672.db2.gz	ASJUFAUUXMPOPJ-YLOSTJKRSA-N	0	0	311.385	2.607	1	30		DFEFRN
CCOC(=O)CSC1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000040764174	183130740	/nfs/dbraw/zinc/13/07/40/183130740.db2.gz	HHTHRBMKXICFRN-UHFFFAOYSA-N	0	0	310.758	2.812	1	30		DFEFRN
NC(=NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1	ZINC000066123642	184390984	/nfs/dbraw/zinc/39/09/84/184390984.db2.gz	KFUUNCWBPPWRGB-UHFFFAOYSA-N	0	0	317.732	2.636	1	30		DFEFRN
C=C(C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C	ZINC000066259108	184399290	/nfs/dbraw/zinc/39/92/90/184399290.db2.gz	IYPWBUJYNPDEFA-HNNXBMFYSA-N	0	0	314.337	2.994	1	30		DFEFRN
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(O)[C@H]2C1	ZINC000095909185	560059993	/nfs/dbraw/zinc/05/99/93/560059993.db2.gz	CHDDYPARQRCBSM-DZXRDFMUSA-N	0	0	324.417	2.615	1	30	biogenic,in-vitro	DFEFRN
C=C[C@H](O)C#CC#CC[C@H](O)[C@H](CCCCCCC)OC(C)=O	ZINC000100783497	571839874	/nfs/dbraw/zinc/83/98/74/571839874.db2.gz	PNELZYLPPYPWTP-FHWLQOOXSA-N	0	0	320.429	2.583	1	30	endogenous,in-man	DFEFRN
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000085589097	574416688	/nfs/dbraw/zinc/41/66/88/574416688.db2.gz	ZOIPFFUVGMVQGE-QSXUGUIESA-N	0	0	304.430	2.850	1	30	endogenous,in-man	DFEFRN
CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O	ZINC000003937474	181057917	/nfs/dbraw/zinc/05/79/17/181057917.db2.gz	LENKTUVVULSELH-FDPIWHGQSA-N	0	0	300.398	2.512	1	30		DFEFRN
COc1ccc(-n2cc3c(c(C#N)c2=N)CC(C)(C)CC3=O)cc1	ZINC000004111794	181074634	/nfs/dbraw/zinc/07/46/34/181074634.db2.gz	OOFGGFSGCJFQLP-UHFFFAOYSA-N	0	0	321.380	2.992	1	30		DFEFRN
CN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1	ZINC000004865206	181165206	/nfs/dbraw/zinc/16/52/06/181165206.db2.gz	GUBGQBYPVCQKBY-HMMYKYKNSA-N	0	0	309.329	2.637	3	30		DFEFRN
CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)NC(=O)N1	ZINC000076235741	191598406	/nfs/dbraw/zinc/59/84/06/191598406.db2.gz	LVLNUILSNGBIMZ-MRXNPFEDSA-N	0	0	308.337	2.903	1	30		DFEFRN
O=C1NC(=Cc2ccc(O)cc2)C(O)=C1C=NCc1ccccc1	ZINC000005062076	181199396	/nfs/dbraw/zinc/19/93/96/181199396.db2.gz	ANMBFHAKWNJVSM-DVZYZQHMSA-N	0	0	320.348	2.946	1	30		DFEFRN
COc1cc(C(=O)/C=C/c2cccnc2)c([N+](=O)[O-])cc1OC	ZINC000005329631	181230463	/nfs/dbraw/zinc/23/04/63/181230463.db2.gz	PSDCPZHRFIOVHI-AATRIKPKSA-N	0	0	314.297	2.903	3	30		DFEFRN
C=CCNC(=S)N1C[C@@H](C)C(=O)Nc2cc(Cl)ccc21	ZINC000005733640	181278648	/nfs/dbraw/zinc/27/86/48/181278648.db2.gz	QBFISCXHYGJJAE-SECBINFHSA-N	0	0	309.822	2.795	1	30		DFEFRN
O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ncccn2)(C2CC2)N1	ZINC000006584922	181357592	/nfs/dbraw/zinc/35/75/92/181357592.db2.gz	QRWQZWCAXMZOPV-QGZVFWFLSA-N	0	0	324.771	2.922	1	30		DFEFRN
CCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1	ZINC000017611580	182084579	/nfs/dbraw/zinc/08/45/79/182084579.db2.gz	NIKAMBWYHURJTP-FGTMMUONSA-N	0	0	322.401	2.779	1	30		DFEFRN
Cc1ccc(C(C)N=NC(=S)N2CC3CCC(CC3)C2)nn1	ZINC000026276291	182435975	/nfs/dbraw/zinc/43/59/75/182435975.db2.gz	UFRZOMUPAHWHMY-LDADJPATSA-N	0	0	317.462	2.917	1	30		DFEFRN
O=C1C=C(Nc2ccc(F)c(F)c2F)C(=O)c2cnccc21	ZINC000026495584	182443541	/nfs/dbraw/zinc/44/35/41/182443541.db2.gz	BBPVNVOUAGLQMU-UHFFFAOYSA-N	0	0	304.227	2.874	1	30		DFEFRN
COC(=O)N=C1N[C@H](c2cc(Cl)cc(Cl)c2)CN1C	ZINC000027712273	182488139	/nfs/dbraw/zinc/48/81/39/182488139.db2.gz	SMFYCQCKUMTFIJ-JTQLQIEISA-N	0	0	302.161	2.692	1	30		DFEFRN
C[N+](C)(C)CCS/C(=N\[O-])C(=O)c1ccc(Cl)cc1	ZINC000029411526	182564657	/nfs/dbraw/zinc/56/46/57/182564657.db2.gz	UAXXXQMXYVULOH-UHFFFAOYSA-O	0	0	301.819	2.750	1	30		DFEFRN
Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncn2)n1	ZINC000040429142	183065912	/nfs/dbraw/zinc/06/59/12/183065912.db2.gz	YMOGVUCSZFMKPA-RCCKNPSSSA-N	0	0	305.341	2.669	1	30		DFEFRN
CCN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21	ZINC000040631842	183111426	/nfs/dbraw/zinc/11/14/26/183111426.db2.gz	CCYYBMXSUZQAOF-SDXDJHTJSA-N	0	0	314.345	2.980	1	30		DFEFRN
CC[C@@H](C)CNc1nc(C#N)nc2c1NCN2C1CCCC1	ZINC000040845056	183141291	/nfs/dbraw/zinc/14/12/91/183141291.db2.gz	NITKXOLMWYKLAV-LLVKDONJSA-N	0	0	300.410	2.938	1	30		DFEFRN
C=CCNC(=S)NCCNc1ccnc2cc(Cl)ccc21	ZINC000040880836	183145949	/nfs/dbraw/zinc/14/59/49/183145949.db2.gz	SWKRGDLZSKBUDG-UHFFFAOYSA-N	0	0	320.849	2.950	1	30		DFEFRN
Cc1csc(NC(=O)[C@@]2(C)CCN2C(=O)C(C)C)c1C#N	ZINC000061904928	184193979	/nfs/dbraw/zinc/19/39/79/184193979.db2.gz	MGQNXPXXZVCREI-OAHLLOKOSA-N	0	0	305.403	2.514	3	30		DFEFRN
COc1ccc(-c2c(C#N)nnn2-c2ccc(OC)cc2)cc1	ZINC000062236347	184224179	/nfs/dbraw/zinc/22/41/79/184224179.db2.gz	MNDDRAXBOYBUGK-UHFFFAOYSA-N	0	0	306.325	2.823	1	30		DFEFRN
CC1=C/C(=N/OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O	ZINC000002867994	519083709	/nfs/dbraw/zinc/08/37/09/519083709.db2.gz	CJSTXIHKKPOTLD-ICFOKQHNSA-N	0	0	319.382	2.859	1	30		DFEFRN
CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)C=CC2=O	ZINC000028567761	560091660	/nfs/dbraw/zinc/09/16/60/560091660.db2.gz	LZYGZWJAFQLDDH-FWDDYHNSSA-N	0	0	304.386	2.871	1	30	biogenic,in-vitro	DFEFRN
CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589922	571785677	/nfs/dbraw/zinc/78/56/77/571785677.db2.gz	MPSPNFAQQQMFLK-CQSZACIVSA-O	0	0	302.435	2.830	1	30	endogenous,in-man	DFEFRN
C=C[C@H](O)C#CC#CC[C@@H](O)[C@@H](CCCCCCC)OC(C)=O	ZINC000100783499	571839905	/nfs/dbraw/zinc/83/99/05/571839905.db2.gz	PNELZYLPPYPWTP-IPMKNSEASA-N	0	0	320.429	2.583	1	30	endogenous,in-man	DFEFRN
CCCCCN1c2ccccc2S[C@H](CC(=O)NO)C1=O	ZINC000029247155	581092693	/nfs/dbraw/zinc/09/26/93/581092693.db2.gz	KAIDYYICWYKFTM-CYBMUJFWSA-N	0	0	308.403	2.580	1	30		DFEFRN
C=CCc1ccc(O)c(-c2cc([C@@H](O)[C@@H](C)O)ccc2O)c1	ZINC000095605909	185382677	/nfs/dbraw/zinc/38/26/77/185382677.db2.gz	PCEGAFMZBXEUGY-ZMZPIMSZSA-N	0	0	300.354	2.908	1	30		DFEFRN
NC(=S)N/N=C1\CCNc2c(Cc3ccccc3)cccc21	ZINC000096908451	185391100	/nfs/dbraw/zinc/39/11/00/185391100.db2.gz	RUFWZIZMSWLNAN-HMMYKYKNSA-N	0	0	310.426	2.630	1	30		DFEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000306122851	398507512	/nfs/dbraw/zinc/50/75/12/398507512.db2.gz	ZOIPFFUVGMVQGE-QLUBTQAFSA-N	0	0	304.430	2.850	2	30		DFEFRN
C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12	ZINC000071333621	190959429	/nfs/dbraw/zinc/95/94/29/190959429.db2.gz	OLSKDQORFIAUPQ-AFGWGNBWSA-N	0	0	315.413	2.566	1	30		DFEFRN
CCO[C@H]1CC[C@H]2CC3=C(O[C@H]2O1)c1ccccc1C(=O)C3=O	ZINC000072172275	191069338	/nfs/dbraw/zinc/06/93/38/191069338.db2.gz	FOIXFFCXNKFBPS-DGVXXNCNSA-N	0	0	314.337	2.699	1	30		DFEFRN
C=C[C@H]([C@@H](O)c1ccc(N(C)C)cc1)n1nnc2ccccc21	ZINC000005586378	181260401	/nfs/dbraw/zinc/26/04/01/181260401.db2.gz	ACJPIXIYWHTMQI-AEFFLSMTSA-N	0	0	308.385	2.958	2	30		DFEFRN
CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc(C#N)cc3)nc12	ZINC000096269462	193607758	/nfs/dbraw/zinc/60/77/58/193607758.db2.gz	VCYTZLRIHWNOGN-UHFFFAOYSA-N	0	0	321.340	2.760	1	30		DFEFRN
COCCN1C(=O)N[C@@H](CCc2ccccc2)C(C(C)=O)=C1C	ZINC000008682081	181572261	/nfs/dbraw/zinc/57/22/61/181572261.db2.gz	GTCHLAULSULEGO-INIZCTEOSA-N	0	0	316.401	2.522	3	30		DFEFRN
COC1=C(n2ccccc2=O)c2cc(C#N)ccc2OC1(C)C	ZINC000027555990	182477502	/nfs/dbraw/zinc/47/75/02/182477502.db2.gz	UBMCPPLDJYADJV-UHFFFAOYSA-N	0	0	308.337	2.754	1	30		DFEFRN
O=C1C=CC(O)(c2cc(=O)c3c(ccc4ccccc43)o2)C=C1	ZINC000028710343	182535860	/nfs/dbraw/zinc/53/58/60/182535860.db2.gz	OSUPFMQZDNVBAH-UHFFFAOYSA-N	0	0	304.301	2.829	1	30		DFEFRN
CC/C=C\C[C@H]1C(=O)C(Br)=C[C@@H]1CC(=O)OC	ZINC000040835778	183140305	/nfs/dbraw/zinc/14/03/05/183140305.db2.gz	AVQMWEPSSQERIV-BYIQDMNASA-N	0	0	301.180	3.000	1	30		DFEFRN
CC(=O)N1CC2=C(CC(C)(C)CC2=O)Nc2c(O)cccc21	ZINC000040876114	183145260	/nfs/dbraw/zinc/14/52/60/183145260.db2.gz	WFPSAEAEVFIXGU-UHFFFAOYSA-N	0	0	300.358	2.814	1	30		DFEFRN
O=C1Nc2cc([N+](=O)[O-])ccc2/C1=C1/Nc2ccccc2/C1=N\O	ZINC000042182375	183239117	/nfs/dbraw/zinc/23/91/17/183239117.db2.gz	YQMRPYHUZUQSNB-BGBJRWHRSA-N	0	0	322.280	2.562	1	30		DFEFRN
CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1	ZINC000043300183	183351908	/nfs/dbraw/zinc/35/19/08/183351908.db2.gz	VDHPPBXSLIQPND-DPYIKZRWSA-N	0	0	319.445	2.898	1	30		DFEFRN
CCOc1ccc(CC2=C(C)C(=O)C(OC)=C(OC)C2=O)cc1	ZINC000044201982	183398563	/nfs/dbraw/zinc/39/85/63/183398563.db2.gz	BMSWVDIPAXENNX-UHFFFAOYSA-N	0	0	316.353	2.601	1	30		DFEFRN
CCCCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O	ZINC000064549437	184299791	/nfs/dbraw/zinc/29/97/91/184299791.db2.gz	UZMFBGQFAFBNJG-UHFFFAOYSA-N	0	0	314.337	2.887	1	30		DFEFRN
C=C[C@H](O)C#CC#CC[C@H](O)[C@@H](CCCCCCC)OC(C)=O	ZINC000100783495	571839837	/nfs/dbraw/zinc/83/98/37/571839837.db2.gz	PNELZYLPPYPWTP-GBESFXJTSA-N	0	0	320.429	2.583	1	30	endogenous,in-man	DFEFRN
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000085589102	574416702	/nfs/dbraw/zinc/41/67/02/574416702.db2.gz	ZOIPFFUVGMVQGE-CAGQPZPRSA-N	0	0	304.430	2.850	1	30	endogenous,in-man	DFEFRN
O=C1Nc2ccc(Cl)cc2[C@](C#Cc2cnccn2)(C2CC2)N1	ZINC000006567428	581099513	/nfs/dbraw/zinc/09/95/13/581099513.db2.gz	PIAOOIFLDFDVCR-KRWDZBQOSA-N	0	0	324.771	2.922	1	30		DFEFRN
CN1C(=N)N[C@](C)(c2csc(-c3cccc(C#N)c3)c2)CC1=O	ZINC000095573652	185380577	/nfs/dbraw/zinc/38/05/77/185380577.db2.gz	UZXJHBDQSPCDPL-KRWDZBQOSA-N	0	0	324.409	2.888	1	30		DFEFRN
CC(C)[C@@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C	ZINC000096941761	185393301	/nfs/dbraw/zinc/39/33/01/185393301.db2.gz	SOADWEVCMFSXPV-OWCLPIDISA-N	0	0	314.385	2.652	1	30		DFEFRN
O/N=C(/c1ccnc(Oc2cccc(F)c2)c1)N1CCC=N1	ZINC000072103860	191036637	/nfs/dbraw/zinc/03/66/37/191036637.db2.gz	MBGSVEVYJYSQKT-CYVLTUHYSA-N	0	0	300.293	2.840	1	30		DFEFRN
N#Cc1ccc(Cn2cc(COc3ccc(C#N)cc3)nn2)cc1	ZINC000072181441	191072046	/nfs/dbraw/zinc/07/20/46/191072046.db2.gz	JLVBHJJETZTFDH-UHFFFAOYSA-N	0	0	315.336	2.649	1	30		DFEFRN
CCN(CC)c1cccc(Oc2ncccc2/C(N)=N/O)c1	ZINC000072186512	191073194	/nfs/dbraw/zinc/07/31/94/191073194.db2.gz	LUGKPTRKZSZGLZ-UHFFFAOYSA-N	0	0	300.362	2.815	1	30		DFEFRN
CC1CCN(/C(=N\O)c2cccnc2OCC(F)(F)F)CC1	ZINC000072185613	191073795	/nfs/dbraw/zinc/07/37/95/191073795.db2.gz	KUQDPEAKBZONAF-UNOMPAQXSA-N	0	0	317.311	2.890	1	30		DFEFRN
C=C(C)[C@H](C)N(O)c1ccc(I)cn1	ZINC000073196852	191290251	/nfs/dbraw/zinc/29/02/51/191290251.db2.gz	VIGNWXVOKNXFPX-QMMMGPOBSA-N	0	0	304.131	2.846	1	30		DFEFRN
CC1=C(C)C(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O	ZINC000005247840	181221238	/nfs/dbraw/zinc/22/12/38/181221238.db2.gz	XWZPYAHUXBLVSY-DTQAZKPQSA-N	0	0	300.270	2.583	3	30		DFEFRN
O=C(OCCS)c1csc([C@H]2COc3ccccc3O2)n1	ZINC000013586934	181865527	/nfs/dbraw/zinc/86/55/27/181865527.db2.gz	HVDPIWKPMVSYSA-GFCCVEGCSA-N	0	0	323.395	2.742	1	30		DFEFRN
N#Cc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1	ZINC000028117345	182509751	/nfs/dbraw/zinc/50/97/51/182509751.db2.gz	OCUPMVYUACXLTD-UHFFFAOYSA-N	0	0	302.297	2.505	1	30		DFEFRN
O=C(CS)Nc1cc(-c2cccc(C(F)(F)F)c2)[nH]n1	ZINC000040423732	183065296	/nfs/dbraw/zinc/06/52/96/183065296.db2.gz	QJMRYIHEVLIVKO-UHFFFAOYSA-N	0	0	301.293	2.964	1	30		DFEFRN
Cc1nccn1-c1nc(N(C)Cc2ccccc2)nc(C)c1C#N	ZINC000040575425	183104502	/nfs/dbraw/zinc/10/45/02/183104502.db2.gz	CAEAJXIMFUACHR-UHFFFAOYSA-N	0	0	318.384	2.787	1	30		DFEFRN
Cc1cc(C)c(Br)c2c1/C(=N/NC(N)=S)CC2	ZINC000040847239	183140614	/nfs/dbraw/zinc/14/06/14/183140614.db2.gz	BQDISWOZJASINK-OQLLNIDSSA-N	0	0	312.236	2.549	1	30		DFEFRN
CCN(CC)C1=CC(=O)[C@@H](C(=O)OC)[C@H](c2ccccc2)C1	ZINC000040937193	183148795	/nfs/dbraw/zinc/14/87/95/183148795.db2.gz	PVIWXJSWEVZCOB-RDJZCZTQSA-N	0	0	301.386	2.758	1	30		DFEFRN
CCCCN1CNc2c1nc(C#N)nc2NCc1ccccc1	ZINC000040955126	183151287	/nfs/dbraw/zinc/15/12/87/183151287.db2.gz	VEXACVOELOGVTL-UHFFFAOYSA-N	0	0	308.389	2.950	1	30		DFEFRN
C=C1[C@H]2C[C@]3([C@@H]1O)[C@@H](O)C[C@@H]1[C@@](C)(CCC[C@]1(C)CO)[C@@H]3CC2	ZINC000062178876	184212976	/nfs/dbraw/zinc/21/29/76/184212976.db2.gz	SMJRKTGCQAVGTN-PHBLJLLGSA-N	0	0	320.473	2.889	1	30		DFEFRN
C=C1[C@H]2C[C@@]3(CC[C@H]4C(C)(C)[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000100782587	571838248	/nfs/dbraw/zinc/83/82/48/571838248.db2.gz	RSUQJXHMFVYBBS-DVHHVVNSSA-N	0	0	320.473	2.888	1	30	endogenous,in-man	DFEFRN
N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2c(c1)OCO2	ZINC000029063655	581095915	/nfs/dbraw/zinc/09/59/15/581095915.db2.gz	GBQXIYDOPGLBKE-UHFFFAOYSA-N	0	0	316.320	2.993	1	30		DFEFRN
CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)N(C)C1=O	ZINC000095579736	185380850	/nfs/dbraw/zinc/38/08/50/185380850.db2.gz	TXWKURAYBKFASG-WWSDNXQPSA-N	0	0	305.403	2.781	1	30		DFEFRN
CC(=O)c1sc(N=NCc2cccc3c2OCO3)nc1C	ZINC000096937530	185393037	/nfs/dbraw/zinc/39/30/37/185393037.db2.gz	VIVKMRRNLSXCDL-GIDUJCDVSA-N	0	0	303.343	2.829	1	30		DFEFRN
N#Cc1cccc(-n2c3ccccc3nc2-c2nonc2N)c1	ZINC000049000274	190677130	/nfs/dbraw/zinc/67/71/30/190677130.db2.gz	DYVOSGSPMIJGSF-UHFFFAOYSA-N	0	0	302.297	2.529	1	30		DFEFRN
COc1cc(Cl)ccc1Oc1nc[nH]c(=O)c1C=CC(C)=O	ZINC000072175381	191070569	/nfs/dbraw/zinc/07/05/69/191070569.db2.gz	SUFZSMMSKJLENN-HWKANZROSA-N	0	0	320.732	2.826	1	30		DFEFRN
Cc1ccc(/C(=N/O)N2CC=CC2)c(OCc2ccccc2)n1	ZINC000072183827	191072779	/nfs/dbraw/zinc/07/27/79/191072779.db2.gz	GDOMEJDKCZQXEE-JZJYNLBNSA-N	0	0	309.369	2.977	1	30		DFEFRN
CC(=O)O[C@@H]1c2c(C)coc2C[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]12	ZINC000095909177	290907347	/nfs/dbraw/zinc/90/73/47/290907347.db2.gz	QFOTYWXLSVTWAX-CMZRPVNOSA-N	0	0	306.358	2.844	1	30	biogenic,in-vitro	DFEFRN
O=C1CCc2ccc(O)c(c2)-c2cc(ccc2O)CC[C@H]2O[C@H]12	ZINC000095909419	290912158	/nfs/dbraw/zinc/91/21/58/290912158.db2.gz	GETDCXFOMCXXNN-RTBURBONSA-N	0	0	310.349	2.980	1	30	biogenic,in-vitro	DFEFRN
COc1cccc2cc(C(N)=O)/c(=N/c3ccc(C#N)cc3)oc21	ZINC000005125365	181206462	/nfs/dbraw/zinc/20/64/62/181206462.db2.gz	FVBPVLPIWBISAM-UZYVYHOESA-N	0	0	319.320	2.644	1	30		DFEFRN
N#C[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1	ZINC000005615268	181264221	/nfs/dbraw/zinc/26/42/21/181264221.db2.gz	KZKUPVQCTSCTJZ-GFCCVEGCSA-N	0	0	306.281	2.961	2	30		DFEFRN
CC1(C)CC(=O)C(=CC(=O)c2ccccc2)C(=NNC(N)N)C1	ZINC000005734370	181278784	/nfs/dbraw/zinc/27/87/84/181278784.db2.gz	XHMOOVJSDVKISF-MOSHPQCFSA-N	0	0	314.389	2.521	1	30		DFEFRN
N#Cc1ccc(Nc2nc(N)nc(Cc3ccccc3)n2)cc1	ZINC000005934301	181297786	/nfs/dbraw/zinc/29/77/86/181297786.db2.gz	NNKCLJJSZAUABQ-UHFFFAOYSA-N	0	0	302.341	2.660	1	30		DFEFRN
COCCNC(=S)N/N=C(/C)c1ccc(C(C)(C)C)cc1	ZINC000006691619	181370834	/nfs/dbraw/zinc/37/08/34/181370834.db2.gz	SIJSYXQFPYYZKM-PDGQHHTCSA-N	0	0	307.463	2.819	1	30		DFEFRN
Cc1nn(C(C)(C)C)c2nc(C)c(CCC(=O)NO)c(C)c12	ZINC000020437158	182217090	/nfs/dbraw/zinc/21/70/90/182217090.db2.gz	MGRKTPOEMHEPGD-UHFFFAOYSA-N	0	0	304.394	2.550	2	30		DFEFRN
Cc1[nH]c(=O)c(C#N)c2c1C[C@H](c1ccc(N(C)C)cc1)CC2	ZINC000027106325	182462824	/nfs/dbraw/zinc/46/28/24/182462824.db2.gz	ODWGRBAOQRSGOP-CQSZACIVSA-N	0	0	307.397	2.894	1	30		DFEFRN
CCSC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	ZINC000029310622	182559013	/nfs/dbraw/zinc/55/90/13/182559013.db2.gz	MSLTURQKBCCMNB-MRXNPFEDSA-N	0	0	315.398	2.554	1	30		DFEFRN
CCN=C(NC#N)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21	ZINC000040632202	183111939	/nfs/dbraw/zinc/11/19/39/183111939.db2.gz	WHSAGRCSNXHRBG-UHFFFAOYSA-N	0	0	300.318	2.638	1	30		DFEFRN
CCN(CC)C1=CC(=O)[C@@H](C(=O)OC)[C@@H](c2ccccc2)C1	ZINC000040937197	183149118	/nfs/dbraw/zinc/14/91/18/183149118.db2.gz	PVIWXJSWEVZCOB-WBVHZDCISA-N	0	0	301.386	2.758	1	30		DFEFRN
C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12	ZINC000040954446	183151497	/nfs/dbraw/zinc/15/14/97/183151497.db2.gz	UOEGGYOPOMYPQQ-UHFFFAOYSA-N	0	0	302.330	2.846	1	30		DFEFRN
COc1ccc(-n2nnc(C#N)c2-c2cccc(OC)c2)cc1	ZINC000062236341	184224168	/nfs/dbraw/zinc/22/41/68/184224168.db2.gz	LDAGHTYWGJDFRH-UHFFFAOYSA-N	0	0	306.325	2.823	1	30		DFEFRN
COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1	ZINC000003250283	257267228	/nfs/dbraw/zinc/26/72/28/257267228.db2.gz	ADVFVUGGIVBCCS-CPNJWEJPSA-N	0	0	313.426	2.736	3	30		DFEFRN
CC#CCOc1ccc(S(=O)(=O)[C@@H]2CC[C@@H](S)C2)cc1	ZINC000028979389	581093835	/nfs/dbraw/zinc/09/38/35/581093835.db2.gz	MGTOBLJTRIDRIH-UKRRQHHQSA-N	0	0	310.440	2.713	1	30		DFEFRN
C[C@@H]1c2ccccc2C[C@H]1C(=O)NCCCCCCC(=O)NO	ZINC000013490048	581099067	/nfs/dbraw/zinc/09/90/67/581099067.db2.gz	YQUQVMVGXIACFA-CZUORRHYSA-N	0	0	318.417	2.535	1	30		DFEFRN
N#Cc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1	ZINC000095556435	185379780	/nfs/dbraw/zinc/37/97/80/185379780.db2.gz	QBHONBZQSRDGFY-UHFFFAOYSA-N	0	0	320.396	2.908	1	30		DFEFRN
COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2	ZINC000095575007	185380457	/nfs/dbraw/zinc/38/04/57/185380457.db2.gz	LNWZLTYULSBOIG-LFYBBSHMSA-N	0	0	312.321	2.937	1	30		DFEFRN
N#Cc1ccc(Nc2nc(N)c(C(=O)c3cccnc3)s2)cc1	ZINC000096905496	185390713	/nfs/dbraw/zinc/39/07/13/185390713.db2.gz	YMMGLOXZNPWOCO-UHFFFAOYSA-N	0	0	321.365	2.967	1	30		DFEFRN
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)O[C@@]3(C)C[C@@H](O)[C@@H]12	ZINC000087612865	185229312	/nfs/dbraw/zinc/22/93/12/185229312.db2.gz	VFXONAZNJXMKND-GBHAUCNQSA-N	0	0	318.413	2.785	1	30		DFEFRN
O=C(NO)c1cc2ccc(CNC(=O)c3ccco3)cc2s1	ZINC000096928981	185392207	/nfs/dbraw/zinc/39/22/07/185392207.db2.gz	HJZJVAORLCWVPY-UHFFFAOYSA-N	0	0	316.338	2.543	1	30		DFEFRN
CCOC(=O)c1nn(C(=O)c2ccc(C#N)cc2)c2ccccc12	ZINC000072176502	191071446	/nfs/dbraw/zinc/07/14/46/191071446.db2.gz	ZAOXIPNKFOQWFZ-UHFFFAOYSA-N	0	0	319.320	2.773	1	30		DFEFRN
C/C=C/C#CC#C/C=C/C=C/C[C@H](CCOC(C)=O)OC(C)=O	ZINC000033830117	290905967	/nfs/dbraw/zinc/90/59/67/290905967.db2.gz	VFLBRKFVSDXIMN-HPYNDUAGSA-N	0	0	314.381	2.957	1	30	biogenic,in-vitro	DFEFRN
C=C(C)[C@H](C(=O)OC)n1scc(NCc2ccccc2)c1=O	ZINC000001728239	180892565	/nfs/dbraw/zinc/89/25/65/180892565.db2.gz	WZTBFNVINHAJHR-CQSZACIVSA-N	0	0	318.398	2.812	1	30		DFEFRN
O=C(/C=C/c1ccc(CCc2nc3ccccc3[nH]2)cc1)NO	ZINC000003818673	181046941	/nfs/dbraw/zinc/04/69/41/181046941.db2.gz	DCAUPPKKNBUTSW-ZRDIBKRKSA-N	0	0	307.353	2.867	1	30		DFEFRN
Cc1cc(NC2=CC(O)=C(C(=O)OC(C)(C)C)[C@@H](C)C2)no1	ZINC000003929385	181058058	/nfs/dbraw/zinc/05/80/58/181058058.db2.gz	VEVOYSFTUUOAQI-LKFCYVNXSA-N	0	0	306.362	2.846	1	30		DFEFRN
Cc1cc(NC2=CC(O)=C(C(=O)OC(C)(C)C)[C@@H](C)C2)no1	ZINC000073311406	191303374	/nfs/dbraw/zinc/30/33/74/191303374.db2.gz	VEVOYSFTUUOAQI-XPTSAGLGSA-N	0	0	306.362	2.846	1	30		DFEFRN
C=C[C@@H]([C@@H](O)c1ccc(N(C)C)cc1)n1nc2ccccc2n1	ZINC000005586383	181260345	/nfs/dbraw/zinc/26/03/45/181260345.db2.gz	RGQCTVYOAHVRHS-ROUUACIJSA-N	0	0	308.385	2.958	2	30		DFEFRN
O=C1CSC2=NC3=C(C(=O)CCC3)[C@@H](c3ccc(F)cc3)N12	ZINC000006536084	181351924	/nfs/dbraw/zinc/35/19/24/181351924.db2.gz	SXFKTKRRZVFQEQ-OAHLLOKOSA-N	0	0	316.357	2.819	1	30		DFEFRN
CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO	ZINC000016051742	182031192	/nfs/dbraw/zinc/03/11/92/182031192.db2.gz	GVMUNGGWXRKCEU-UHFFFAOYSA-N	0	0	311.341	2.635	1	30	in-vivo	DFEFRN
Cn1c(/C=C2\Oc3cc(Cl)ccc3C2=O)ncc1[N+](=O)[O-]	ZINC000028958366	182547343	/nfs/dbraw/zinc/54/73/43/182547343.db2.gz	VTPNBXGTZZLKHA-YHYXMXQVSA-N	0	0	305.677	2.598	1	30		DFEFRN
Cn1c(-c2ccccc2)c(CO)c2c1C(=O)C=C(NC1CC1)C2=O	ZINC000101168543	193808898	/nfs/dbraw/zinc/80/88/98/193808898.db2.gz	ZIRPBTAGZRRHIV-XSFVSMFZSA-N	0	0	322.364	2.883	1	30		DFEFRN
COc1ccc(C2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1	ZINC000040407023	183062398	/nfs/dbraw/zinc/06/23/98/183062398.db2.gz	RZKYGKKKOBLKNQ-UHFFFAOYSA-N	0	0	321.332	2.622	1	30		DFEFRN
CC[C@H](O)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C	ZINC000040411526	183063154	/nfs/dbraw/zinc/06/31/54/183063154.db2.gz	AYSXOZPKVYBSDW-LBPRGKRZSA-N	0	0	311.385	2.833	1	30		DFEFRN
O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1)NO	ZINC000040897871	183147362	/nfs/dbraw/zinc/14/73/62/183147362.db2.gz	HNJNJIAKOLHXPC-FIFLTTCUSA-N	0	0	301.273	2.833	1	30		DFEFRN
COc1ccc2c(c1)occ(C#CCOC(=O)CC(C)C)c2=O	ZINC000064560367	184299577	/nfs/dbraw/zinc/29/95/77/184299577.db2.gz	AXRJQUGQHBOWHF-UHFFFAOYSA-N	0	0	314.337	2.742	1	30		DFEFRN
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000254135274	257104377	/nfs/dbraw/zinc/10/43/77/257104377.db2.gz	YQDZGFAYWGWSJK-IZGRHMBUSA-N	0	0	304.430	2.850	3	30		DFEFRN
C[C@]12CCC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12	ZINC000004217692	560197440	/nfs/dbraw/zinc/19/74/40/560197440.db2.gz	FOXXEHXXDDNIKJ-GBHAUCNQSA-N	0	0	318.413	2.785	1	30	in-vitro	DFEFRN
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000085588817	574416667	/nfs/dbraw/zinc/41/66/67/574416667.db2.gz	YQDZGFAYWGWSJK-PHFHYRSDSA-N	0	0	304.430	2.850	1	30	endogenous,in-man	DFEFRN
COC(=O)CCc1ccc2c(c1)C(c1ccccc1)=CC(=O)C2=O	ZINC000013443954	581099674	/nfs/dbraw/zinc/09/96/74/581099674.db2.gz	NOHCJPKDXGWJGF-UHFFFAOYSA-N	0	0	320.344	2.989	1	30		DFEFRN
COc1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1O	ZINC000095579710	185380684	/nfs/dbraw/zinc/38/06/84/185380684.db2.gz	IJCOBAMEWZUBPA-LFYBBSHMSA-N	0	0	312.321	2.937	1	30		DFEFRN
C#CCn1c2ccccc2c(=O)n1CCOc1ccccc1OC	ZINC000095604840	185382638	/nfs/dbraw/zinc/38/26/38/185382638.db2.gz	OUIDMLREFVJRNX-UHFFFAOYSA-N	0	0	322.364	2.524	3	30		DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](NCc2ccccc2)[C@@H]1O	ZINC000096892940	185390504	/nfs/dbraw/zinc/39/05/04/185390504.db2.gz	SCWHDFQWIPKECK-ROUUACIJSA-N	0	0	308.381	2.921	1	30		DFEFRN
C[C@@H](NC(=O)c1ccc(C#CC2CCCC2)cn1)C(C)(C)O	ZINC000096933595	185392760	/nfs/dbraw/zinc/39/27/60/185392760.db2.gz	AOLIDMLSLQODDU-CYBMUJFWSA-N	0	0	300.402	2.513	1	30		DFEFRN
COc1ccc(Oc2cc(/C(=N/O)N3CCC=N3)ccn2)cc1	ZINC000072186039	191073031	/nfs/dbraw/zinc/07/30/31/191073031.db2.gz	XWSPFAQLSKTKMZ-MNDPQUGUSA-N	0	0	312.329	2.710	1	30		DFEFRN
CCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@H]1O	ZINC000085584349	290907882	/nfs/dbraw/zinc/90/78/82/290907882.db2.gz	BBWLIRJDGKYFLE-NUJGCVRESA-N	0	0	312.450	2.889	1	30	biogenic,in-vitro	DFEFRN
C=C(C)[C@@H](C)N(O)c1ccc(I)cn1	ZINC000073196853	191289923	/nfs/dbraw/zinc/28/99/23/191289923.db2.gz	VIGNWXVOKNXFPX-MRVPVSSYSA-N	0	0	304.131	2.846	1	30		DFEFRN
COc1cc(OC)c(OC)cc1CN=Nc1ccc(Cl)nn1	ZINC000005415171	181240730	/nfs/dbraw/zinc/24/07/30/181240730.db2.gz	GBEKFARWZHBQBA-LZYBPNLTSA-N	0	0	322.752	2.602	3	30		DFEFRN
C=C(C)[C@@H](C(=O)OC)n1scc(NCc2ccccc2)c1=O	ZINC000005426889	181242220	/nfs/dbraw/zinc/24/22/20/181242220.db2.gz	WZTBFNVINHAJHR-AWEZNQCLSA-N	0	0	318.398	2.812	1	30		DFEFRN
COc1cc(C=NNc2nc3ccccc3[nH]2)cc(OC)c1O	ZINC000005695140	181273731	/nfs/dbraw/zinc/27/37/31/181273731.db2.gz	BUOJJJZNCZSFTM-RQZCQDPDSA-N	0	0	312.329	2.732	1	30		DFEFRN
C=CCOc1ccc([C@]2(O)c3ccccc3C3=NCCCN32)cc1	ZINC000005852722	181289837	/nfs/dbraw/zinc/28/98/37/181289837.db2.gz	ITUOKHXUFQVQDH-FQEVSTJZSA-N	0	0	320.392	2.911	1	30		DFEFRN
C=C1C[C@](C)(COc2ccc3c(C)cc(=O)oc3c2)OC1=O	ZINC000005957121	181300521	/nfs/dbraw/zinc/30/05/21/181300521.db2.gz	PSIRVXBTQZTNBX-QGZVFWFLSA-N	0	0	300.310	2.742	1	30		DFEFRN
C/C(=N\NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccn1	ZINC000006299601	181328022	/nfs/dbraw/zinc/32/80/22/181328022.db2.gz	MXWJIUNQTNDDFG-LICLKQGHSA-N	0	0	315.358	2.700	1	30		DFEFRN
CCOC(=O)C(=CNc1ccnc(-c2ccncc2)n1)C(C)=O	ZINC000100053286	193793402	/nfs/dbraw/zinc/79/34/02/193793402.db2.gz	RZYRNEWIRLJWAV-NOKDAXEBSA-N	0	0	312.329	2.636	1	30		DFEFRN
CC(C)(C)CC(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	ZINC000029395682	182564055	/nfs/dbraw/zinc/56/40/55/182564055.db2.gz	MONVKDUQFPNXCS-JKSUJKDBSA-N	0	0	316.401	2.684	1	30		DFEFRN
C[C@@]12CC[C@H]3[C@@H]1C=C1C(=O)c4ccccc4C(=O)[C@]1(O2)[C@@]3(C)C=O	ZINC000031168257	182607877	/nfs/dbraw/zinc/60/78/77/182607877.db2.gz	NSNGIRMJTMEZBF-YJKZWKBDSA-N	0	0	322.360	2.765	1	30	biogenic,in-vitro	DFEFRN
COc1cc(CCNC2=CC(=O)c3cccnc3C2=O)ccc1O	ZINC000100897884	193805840	/nfs/dbraw/zinc/80/58/40/193805840.db2.gz	ANDJBGDLJBNERR-CPNJWEJPSA-N	0	0	324.336	2.575	1	30		DFEFRN
CCOC(=O)[C@@H]1C(=O)C=C(N2CCCC2)C[C@H]1c1ccccc1	ZINC000040420238	183064746	/nfs/dbraw/zinc/06/47/46/183064746.db2.gz	ICWJCHBOLDYCLJ-WMZOPIPTSA-N	0	0	313.397	2.902	1	30		DFEFRN
O=C(/C=C/c1ccco1)c1cccc(O)c1CN1CCOCC1	ZINC000040916343	183147967	/nfs/dbraw/zinc/14/79/67/183147967.db2.gz	CARHPHPFQOCKPN-VOTSOKGWSA-N	0	0	313.353	2.714	1	30		DFEFRN
CCN(CC)C1=CC(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2)C1	ZINC000040937195	183149273	/nfs/dbraw/zinc/14/92/73/183149273.db2.gz	PVIWXJSWEVZCOB-NVXWUHKLSA-N	0	0	301.386	2.758	1	30		DFEFRN
N#Cc1ccc2c(c1)C[C@H](Cn1cc(-c3ccccc3)nn1)O2	ZINC000045318087	183497630	/nfs/dbraw/zinc/49/76/30/183497630.db2.gz	YDVIYTLPZUKCOI-MRXNPFEDSA-N	0	0	302.337	2.820	1	30		DFEFRN
CCCC(=O)N1CC[C@@]1(C)C(=O)Nc1scc(C)c1C#N	ZINC000061898277	184193620	/nfs/dbraw/zinc/19/36/20/184193620.db2.gz	UWYSQULOMWHMEJ-HNNXBMFYSA-N	0	0	305.403	2.658	3	30		DFEFRN
CC(=O)Nc1ccc(C(N=Nc2ccccc2)=NNC(=N)N)cc1	ZINC000066114130	184390663	/nfs/dbraw/zinc/39/06/63/184390663.db2.gz	LURSAMBXXOWEPD-QYINSJCOSA-N	0	0	323.360	2.764	1	30		DFEFRN
C=CCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589815	571785151	/nfs/dbraw/zinc/78/51/51/571785151.db2.gz	GOOOCIIXFLVRAG-HNNXBMFYSA-O	0	0	314.446	2.996	1	30	endogenous,in-man	DFEFRN
C=C1[C@H]2C[C@@]3(CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000100782579	571838209	/nfs/dbraw/zinc/83/82/09/571838209.db2.gz	RSUQJXHMFVYBBS-CLCZPKKHSA-N	0	0	320.473	2.888	1	30	endogenous,in-man	DFEFRN
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000261499353	571863772	/nfs/dbraw/zinc/86/37/72/571863772.db2.gz	YQDZGFAYWGWSJK-LOVVWNRFSA-N	0	0	304.430	2.850	1	30	endogenous,in-man	DFEFRN
COC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(OC)cc1	ZINC000082157596	185174160	/nfs/dbraw/zinc/17/41/60/185174160.db2.gz	PDTDXZDZFBOKOS-UHFFFAOYSA-N	0	0	312.325	2.733	1	30		DFEFRN
COc1nc(C)nc(/N=C/c2ccc(Br)cc2)n1	ZINC000096932898	185392408	/nfs/dbraw/zinc/39/24/08/185392408.db2.gz	KGSNRHRYIRNAEF-VGOFMYFVSA-N	0	0	307.151	2.702	1	30		DFEFRN
C=C(C)[C@@H]1Cc2c(cc3[nH]c4c(O)cccc4c(=O)c3c2O)O1	ZINC000014618470	290906259	/nfs/dbraw/zinc/90/62/59/290906259.db2.gz	STZIQRFMHAEWKN-ZDUSSCGKSA-N	0	0	309.321	2.972	1	30	biogenic,in-vitro	DFEFRN
N#Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)COC3=O)cc1	ZINC000073224147	191295289	/nfs/dbraw/zinc/29/52/89/191295289.db2.gz	WODJSXYGEMRZOJ-VMPITWQZSA-N	0	0	304.305	2.881	1	30		DFEFRN
CCC#C[C@@]1(C(C)C)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005964736	181301652	/nfs/dbraw/zinc/30/16/52/181301652.db2.gz	BXJFUCRMTALKRB-AWEZNQCLSA-N	0	0	312.822	2.865	1	30		DFEFRN
C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1	ZINC000013521974	181858159	/nfs/dbraw/zinc/85/81/59/181858159.db2.gz	KFSGCGJHZFJFNZ-UHFFFAOYSA-N	0	0	302.359	2.695	1	30		DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccccc2)[C@@H]1O	ZINC000013742815	181887776	/nfs/dbraw/zinc/88/77/76/181887776.db2.gz	PVYVTVQCCNZQPD-IRXDYDNUSA-N	0	0	322.364	2.561	1	30		DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=S)[C@@H]1O	ZINC000026280644	182435576	/nfs/dbraw/zinc/43/55/76/182435576.db2.gz	SUIXARNJWBREQB-GJZGRUSLSA-N	0	0	302.399	2.554	1	30		DFEFRN
CCCC[C@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	ZINC000026481012	182442977	/nfs/dbraw/zinc/44/29/77/182442977.db2.gz	HGVOHUFCTWSRPA-NSHDSACASA-N	0	0	304.342	2.863	1	30		DFEFRN
CC(C)C[C@H](Nc1ccc(Br)cc1)C(=O)NCC#N	ZINC000028375390	182521888	/nfs/dbraw/zinc/52/18/88/182521888.db2.gz	WSGUMBXZOXDBQR-ZDUSSCGKSA-N	0	0	324.222	2.915	1	30		DFEFRN
[18F]CCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1	ZINC000100103528	193794796	/nfs/dbraw/zinc/79/47/96/193794796.db2.gz	IKBQPNVYXHKVJS-IYFNJICDSA-N	0	0	301.352	2.902	1	30		DFEFRN
N#Cc1cccc(Cl)c1CNC(=O)c1snnc1C1CC1	ZINC000028956851	182547360	/nfs/dbraw/zinc/54/73/60/182547360.db2.gz	BFKSVYWIHGFZJF-UHFFFAOYSA-N	0	0	318.789	2.871	1	30		DFEFRN
N#CCCO[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1	ZINC000101682867	193835284	/nfs/dbraw/zinc/83/52/84/193835284.db2.gz	VRANOVGWKWFGCX-TXEJJXNPSA-N	0	0	310.361	2.722	1	30		DFEFRN
CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@H]2O[C@H]2C1=O	ZINC000101731418	193839145	/nfs/dbraw/zinc/83/91/45/193839145.db2.gz	VYIQZGUCEDELGZ-VRKREXBASA-N	0	0	312.406	2.794	1	30		DFEFRN
O=c1c(/C=N/[C@H](CO)Cc2ccccc2)coc2ccccc12	ZINC000040943018	183149734	/nfs/dbraw/zinc/14/97/34/183149734.db2.gz	AIQCUYPZHIPBIH-YODDIOPGSA-N	0	0	307.349	2.816	1	30		DFEFRN
N#Cc1c(-c2ccco2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	ZINC000058538410	184122047	/nfs/dbraw/zinc/12/20/47/184122047.db2.gz	VDEDGIQMPAFXNZ-UHFFFAOYSA-N	0	0	322.107	2.545	1	30		DFEFRN
O=C1Nc2cc(O)c(O)cc2C1=NNc1ccccc1Cl	ZINC000066112541	184390746	/nfs/dbraw/zinc/39/07/46/184390746.db2.gz	LYLBKCPOFMFUOO-UHFFFAOYSA-N	0	0	303.705	2.520	1	30		DFEFRN
COC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)ccc2OC)C[C@H]1C	ZINC000027327876	518001061	/nfs/dbraw/zinc/00/10/61/518001061.db2.gz	LRTKKUUFOSSRCE-BZNIZROVSA-N	0	0	303.358	2.698	1	30		DFEFRN
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)O[C@@]3(C)C[C@H](O)[C@@H]12	ZINC000004706030	560199765	/nfs/dbraw/zinc/19/97/65/560199765.db2.gz	HRUQCNZVKJAMRO-KCZNZURUSA-N	0	0	316.397	2.561	1	30	in-vitro	DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](NCc2ccccc2)[C@@H]1O	ZINC000096892939	185390591	/nfs/dbraw/zinc/39/05/91/185390591.db2.gz	SCWHDFQWIPKECK-MSOLQXFVSA-N	0	0	308.381	2.921	1	30		DFEFRN
CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@@H]2O[C@H]2C1=O	ZINC000072176969	191070708	/nfs/dbraw/zinc/07/07/08/191070708.db2.gz	VYIQZGUCEDELGZ-BFJAYTPKSA-N	0	0	312.406	2.794	1	30		DFEFRN
O/N=C(/c1cccnc1Oc1ccc(F)cc1)N1CCC=N1	ZINC000072180639	191071880	/nfs/dbraw/zinc/07/18/80/191071880.db2.gz	JRBASMLBPNXTRK-RGEXLXHISA-N	0	0	300.293	2.840	1	30		DFEFRN
Cc1ccc(/C(=N/O)N2CCSC2)c(Oc2cccnc2)n1	ZINC000072183160	191072476	/nfs/dbraw/zinc/07/24/76/191072476.db2.gz	SXXQZLBLSHYBAE-JXAWBTAJSA-N	0	0	316.386	2.719	1	30		DFEFRN
C=C(C)[C@@H](Cc1c(OC)c2cccc(OC)c2n(C)c1=O)OC	ZINC000033832548	290906265	/nfs/dbraw/zinc/90/62/65/290906265.db2.gz	UQPGYZLENAHHQZ-OAHLLOKOSA-N	0	0	317.385	2.689	1	30	biogenic,in-vitro	DFEFRN
C=CCOc1ccccc1[C@]1(O)c2ccccc2C2=NCCCN21	ZINC000005852749	181289686	/nfs/dbraw/zinc/28/96/86/181289686.db2.gz	NMJCLQMEYPVRFV-HXUWFJFHSA-N	0	0	320.392	2.911	1	30		DFEFRN
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@H]4CC[C@@H]3[C@@H]2C4)cc1	ZINC000005955451	181300553	/nfs/dbraw/zinc/30/05/53/181300553.db2.gz	WOLMIBMBHRRSSH-JXJIWGBVSA-N	0	0	304.415	2.695	1	30		DFEFRN
C=CCNC(=O)[C@@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@H]1C	ZINC000195365630	201383629	/nfs/dbraw/zinc/38/36/29/201383629.db2.gz	JVYDUAQSRZLVCG-VNQPRFMTSA-N	0	0	313.397	2.828	1	30		DFEFRN
COC(=O)c1cc(/N=C/c2cc(OC)ccc2OC)ccc1O	ZINC000013732176	181885798	/nfs/dbraw/zinc/88/57/98/181885798.db2.gz	NXHOBVAJCSTTHA-VCHYOVAHSA-N	0	0	315.325	2.947	1	30		DFEFRN
Cc1cc2c(ccc(Oc3ncnc(N)c3/C=N/O)c2F)[nH]1	ZINC000014949831	181977789	/nfs/dbraw/zinc/97/77/89/181977789.db2.gz	SIALLQRYFKSGBD-PTXOJBNSSA-N	0	0	301.281	2.588	1	30		DFEFRN
COc1cccc(/C=N/NC2=NCCc3ccccc32)c1OC	ZINC000039212514	183014920	/nfs/dbraw/zinc/01/49/20/183014920.db2.gz	QWJBWQCDFIKMTJ-UDWIEESQSA-N	0	0	309.369	2.630	1	30		DFEFRN
CC#C[C@@]1(O)C[C@@H](O)[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C1	ZINC000040379709	183057848	/nfs/dbraw/zinc/05/78/48/183057848.db2.gz	MOCTXVIWIDNVDO-DQEVTTJGSA-N	0	0	300.398	2.512	1	30		DFEFRN
[NH3+]CCCCCCCC(=O)ONCCCCCCCC(=O)[O-]	ZINC000040540493	183097387	/nfs/dbraw/zinc/09/73/87/183097387.db2.gz	KOQTVOYLVLQLCH-UHFFFAOYSA-N	0	0	316.442	2.759	1	30		DFEFRN
CCCCCCCCOC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000043274081	183349932	/nfs/dbraw/zinc/34/99/32/183349932.db2.gz	ZTANFHVWOWCBLM-CQSZACIVSA-O	0	0	317.450	2.623	1	30		DFEFRN
CCCCCCCCc1cc2cn(COCCO)c(=O)nc2[nH]1	ZINC000043990616	183391770	/nfs/dbraw/zinc/39/17/70/183391770.db2.gz	NAZNOQAFFZGQCT-UHFFFAOYSA-N	0	0	321.421	2.594	1	30		DFEFRN
C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@@H](c2ccccc2)[C@@H]1C	ZINC000066114366	184390864	/nfs/dbraw/zinc/39/08/64/184390864.db2.gz	JVYDUAQSRZLVCG-IMJJTQAJSA-N	0	0	313.397	2.828	1	30		DFEFRN
Cc1c2ccccc2oc1C(=O)NCCCCCCC(=O)NO	ZINC000013490044	581092557	/nfs/dbraw/zinc/09/25/57/581092557.db2.gz	FNCKPAXJLONZLH-UHFFFAOYSA-N	0	0	318.373	2.927	1	30		DFEFRN
N#Cc1ccccc1C(=NNc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000095586261	185381833	/nfs/dbraw/zinc/38/18/33/185381833.db2.gz	QIRNFUBYAXGXOI-IWHJNQCMSA-N	0	0	309.285	2.777	1	30		DFEFRN
CCOC(=O)c1sc(N=NC(C)c2ccncc2)nc1C	ZINC000096937534	185392936	/nfs/dbraw/zinc/39/29/36/185392936.db2.gz	REWRLGKLBXIIHM-RQZCQDPDSA-N	0	0	304.375	2.859	1	30		DFEFRN
COc1cccc(/C=C/C(=N/NC(N)=S)c2ccccc2)c1	ZINC000072118625	191038757	/nfs/dbraw/zinc/03/87/57/191038757.db2.gz	NMJRULJODMFXJY-RNXVZWMWSA-N	0	0	311.410	2.946	1	30		DFEFRN
CC1(C)Oc2cc(OC(=O)c3cccc(C#N)c3)ccc2C[C@H]1O	ZINC000072176184	191071418	/nfs/dbraw/zinc/07/14/18/191071418.db2.gz	OSAHOUFBMXGQCF-QGZVFWFLSA-N	0	0	323.348	2.852	1	30		DFEFRN
C[C@@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)c1ccccc1	ZINC000003823958	181046805	/nfs/dbraw/zinc/04/68/05/181046805.db2.gz	IQZAVINXCHHEGZ-ZDKQPNFRSA-N	0	0	317.348	2.739	1	30		DFEFRN
Cc1cc(C2N=NC(=S)N2N=CC=Cc2ccccc2)n[nH]1	ZINC000004464439	181110438	/nfs/dbraw/zinc/11/04/38/181110438.db2.gz	SAGUFNOYZLINCE-FJGPGAONSA-N	0	0	310.386	2.813	1	30		DFEFRN
CCn1cc(C(=O)N(C)O)c(=O)c2ccc(-c3ccncc3)cc21	ZINC000005848268	181289352	/nfs/dbraw/zinc/28/93/52/181289352.db2.gz	FNFSVALNIIFHCV-UHFFFAOYSA-N	0	0	323.352	2.545	1	30		DFEFRN
CC(C)C#C[C@@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005962451	181301687	/nfs/dbraw/zinc/30/16/87/181301687.db2.gz	RNAITMBRVIPERX-HNNXBMFYSA-N	0	0	324.833	2.865	1	30		DFEFRN
Cc1cc(=O)[nH]c(NN=Cc2ccc(-c3ccc(F)cc3)o2)n1	ZINC000009612937	181632020	/nfs/dbraw/zinc/63/20/20/181632020.db2.gz	BFERMMVCYHYVSZ-GIJQJNRQSA-N	0	0	312.304	2.923	3	30		DFEFRN
C[C@@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)C1CCCCC1	ZINC000016527476	182049261	/nfs/dbraw/zinc/04/92/61/182049261.db2.gz	KZPIJXIFFHHGAY-ZDKQPNFRSA-N	0	0	323.396	2.947	1	30		DFEFRN
COc1cccc(C=NNc2nn3cnnc3c3ccccc32)c1	ZINC000033329825	182705298	/nfs/dbraw/zinc/70/52/98/182705298.db2.gz	AUCGBRBNYNANFN-ZDLGFXPLSA-N	0	0	318.340	2.732	1	30		DFEFRN
C=CCc1cc(Cc2cnc(N)nc2N)c2ccc(C)nc2c1O	ZINC000039316007	183016205	/nfs/dbraw/zinc/01/62/05/183016205.db2.gz	MGYLMKXDTPPASG-UHFFFAOYSA-N	0	0	321.384	2.523	1	30		DFEFRN
COc1cc(/C=N/n2sc3ccccc3c2=O)ccc1O	ZINC000040380175	183058459	/nfs/dbraw/zinc/05/84/59/183058459.db2.gz	OLUNEKSRCLWFSL-CXUHLZMHSA-N	0	0	300.339	2.659	1	30		DFEFRN
N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@H]12	ZINC000040380181	183058852	/nfs/dbraw/zinc/05/88/52/183058852.db2.gz	YRRCMEODHNPXDE-IOSXPMGOSA-N	0	0	300.317	2.684	1	30		DFEFRN
Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1	ZINC000040407876	183062053	/nfs/dbraw/zinc/06/20/53/183062053.db2.gz	FEUCIRQEQDNANQ-UHFFFAOYSA-N	0	0	311.728	2.607	1	30		DFEFRN
CCOC(=O)[C@H]1C(=O)C=C(N2CCCC2)C[C@@H]1c1ccccc1	ZINC000040420240	183064625	/nfs/dbraw/zinc/06/46/25/183064625.db2.gz	ICWJCHBOLDYCLJ-SJLPKXTDSA-N	0	0	313.397	2.902	1	30		DFEFRN
CC(=NNC(N)=NC(=O)C=Cc1ccccc1)c1ccccc1	ZINC000049045380	183705087	/nfs/dbraw/zinc/70/50/87/183705087.db2.gz	WBUUUXFMELSZIL-WWKIBXDVSA-N	0	0	306.369	2.555	1	30		DFEFRN
C[NH+](C)CCCCCCCCCCC(=O)N(O)CCC(=O)[O-]	ZINC000058568900	184122726	/nfs/dbraw/zinc/12/27/26/184122726.db2.gz	JMAMBDAGWDEOFX-UHFFFAOYSA-N	0	0	316.442	2.751	1	30		DFEFRN
O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccc(O)c(O)c1	ZINC000064548978	184299856	/nfs/dbraw/zinc/29/98/56/184299856.db2.gz	CBCLWNLIMXPSBR-ORCRQEGFSA-N	0	0	324.288	2.806	1	30		DFEFRN
COC(=O)c1sc2cc(C#Cc3ccc(N)cc3)cnc2c1N	ZINC000066077095	184387025	/nfs/dbraw/zinc/38/70/25/184387025.db2.gz	PABCEHVXWTVVDV-UHFFFAOYSA-N	0	0	323.377	2.647	1	30		DFEFRN
CC1=C(OCCS)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O	ZINC000066258732	184399225	/nfs/dbraw/zinc/39/92/25/184399225.db2.gz	RYCYWXZOXVUWIJ-UHFFFAOYSA-N	0	0	320.263	2.842	1	30		DFEFRN
CC(C)N1c2ccccc2C(=NNc2ccc(Cl)nn2)C1=O	ZINC000102238867	256571661	/nfs/dbraw/zinc/57/16/61/256571661.db2.gz	LEOHFQBTJGZPKG-ZHZULCJRSA-N	0	0	315.764	2.701	3	30		DFEFRN
Cc1ccc(NNC2=CS(=O)(=O)N(C)c3ccsc32)cc1	ZINC000015923938	280859197	/nfs/dbraw/zinc/85/91/97/280859197.db2.gz	FBTLHIHBOZOGFC-VBKFSLOCSA-N	0	0	321.427	2.652	1	30		DFEFRN
FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1	ZINC000299848625	334258460	/nfs/dbraw/zinc/25/84/60/334258460.db2.gz	UKSLKNUCVPZQCQ-UHFFFAOYSA-N	0	0	309.671	2.996	2	30		DFEFRN
C=C1[C@H]2C[C@@]3(CC[C@H]4C(C)(C)C(=O)O[C@H](O)[C@]4(C)[C@H]3CC2)[C@H]1O	ZINC000015105585	571730649	/nfs/dbraw/zinc/73/06/49/571730649.db2.gz	QINXJSIKYUBGSE-WJABHPFUSA-N	0	0	320.429	2.638	1	30	endogenous,in-man	DFEFRN
C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@H]1O[C@H]1CCCCCCC	ZINC000100778826	574418828	/nfs/dbraw/zinc/41/88/28/574418828.db2.gz	GWHBQXMCXHWXBO-CADBVGFASA-N	0	0	318.413	2.600	1	30	endogenous,in-man	DFEFRN
CCCCCN1c2ccccc2S[C@@H](CC(=O)NO)C1=O	ZINC000029247162	581092655	/nfs/dbraw/zinc/09/26/55/581092655.db2.gz	KAIDYYICWYKFTM-ZDUSSCGKSA-N	0	0	308.403	2.580	1	30		DFEFRN
CC[C@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C	ZINC000014967237	581093795	/nfs/dbraw/zinc/09/37/95/581093795.db2.gz	GHMFVPOVQMEIHB-NJZAAPMLSA-N	0	0	319.792	2.674	1	30		DFEFRN
C/C(COc1ccccc1)=N\N=C1/NC(=O)[C@@H](C(C)C)S1	ZINC000095577646	185380801	/nfs/dbraw/zinc/38/08/01/185380801.db2.gz	WSJNAIFCTFECMM-VVBXCHJUSA-N	0	0	305.403	2.685	1	30		DFEFRN
N#Cc1ccccc1C(=NNc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000095586260	185381494	/nfs/dbraw/zinc/38/14/94/185381494.db2.gz	QIRNFUBYAXGXOI-HLAUDOPJSA-N	0	0	309.285	2.777	1	30		DFEFRN
O=C1CN2/C(=N/c3ccccc3)OC[C@H]2CN1C1CCCCC1	ZINC000096915403	185391579	/nfs/dbraw/zinc/39/15/79/185391579.db2.gz	HDIADXQEPUJWHY-OZNQOIHVSA-N	0	0	313.401	2.550	1	30		DFEFRN
C[C@]12CC[C@@H]3[C@@H](C[C@@H](O)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000306122500	398507487	/nfs/dbraw/zinc/50/74/87/398507487.db2.gz	VLTNWNUPWHBSQY-DJCPXGLZSA-N	0	0	302.414	2.626	2	30		DFEFRN
CCNC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1	ZINC000072117139	191038831	/nfs/dbraw/zinc/03/88/31/191038831.db2.gz	QVUXUFMBCVOADT-XMHGGMMESA-N	0	0	318.833	2.971	1	30		DFEFRN
CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	ZINC000072120094	191040501	/nfs/dbraw/zinc/04/05/01/191040501.db2.gz	LDFFTZBSTVKWBF-LBPRGKRZSA-N	0	0	312.291	2.823	1	30		DFEFRN
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1[C@H](O)C[C@@H]2O	ZINC000096030459	398659248	/nfs/dbraw/zinc/65/92/48/398659248.db2.gz	KYGUQDTWUBBBSD-ZKKXSORASA-N	0	0	304.430	2.850	2	30		DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@]1(C)O	ZINC000000005057	180668257	/nfs/dbraw/zinc/66/82/57/180668257.db2.gz	LUUDLWCEDURTDB-AEFFLSMTSA-N	0	0	313.353	2.785	1	30		DFEFRN
CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000005231364	181218910	/nfs/dbraw/zinc/21/89/10/181218910.db2.gz	MXOKPVZPBZVUTB-AWEZNQCLSA-N	0	0	315.329	2.592	3	30		DFEFRN
C=C1C[C@](CC)(CCn2cnc3c2ncnc3Cl)OC1=O	ZINC000005554738	181256426	/nfs/dbraw/zinc/25/64/26/181256426.db2.gz	YBYHIXIADQSVRV-AWEZNQCLSA-N	0	0	306.753	2.522	1	30		DFEFRN
O=C1CSC2=NC3=C(C(=O)CCC3)[C@H](c3ccc(F)cc3)N12	ZINC000006536160	181351956	/nfs/dbraw/zinc/35/19/56/181351956.db2.gz	SXFKTKRRZVFQEQ-HNNXBMFYSA-N	0	0	316.357	2.819	1	30		DFEFRN
C=CCCC(=O)N1CCC(n2c(=O)oc3ccc(F)cc32)CC1	ZINC000022316688	182317940	/nfs/dbraw/zinc/31/79/40/182317940.db2.gz	CFZCTVUYIYGARJ-UHFFFAOYSA-N	0	0	318.348	2.863	2	30		DFEFRN
N#Cc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1	ZINC000026018283	182428466	/nfs/dbraw/zinc/42/84/66/182428466.db2.gz	RQWRDNCYTHCNRM-UHFFFAOYSA-N	0	0	309.712	2.895	1	30		DFEFRN
O=S(=O)([C@H]1O[C@@H]1c1ccc(Cl)c(Cl)c1)N1CCCC1	ZINC000026291448	182436928	/nfs/dbraw/zinc/43/69/28/182436928.db2.gz	YLUHXBSEKLIFNG-VXGBXAGGSA-N	0	0	322.213	2.816	1	30		DFEFRN
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(CC#N)c1	ZINC000028361220	182522043	/nfs/dbraw/zinc/52/20/43/182522043.db2.gz	FGYAUCAXQBHSEJ-UHFFFAOYSA-N	0	0	323.396	2.609	1	30		DFEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=C(/C=C/CC)C(=O)[C@@]21C	ZINC000043018942	183329004	/nfs/dbraw/zinc/32/90/04/183329004.db2.gz	ROCUAFOIBFZVNJ-BQNLBNDQSA-N	0	0	316.397	2.727	1	30		DFEFRN
O=C(c1ccc(C#Cc2ccccc2)nc1)N1CCSCC1	ZINC000043069167	183333904	/nfs/dbraw/zinc/33/39/04/183333904.db2.gz	TTYVSZBWMRTHCE-UHFFFAOYSA-N	0	0	308.406	2.670	1	30		DFEFRN
N#Cc1c(F)c2c(N)nc(N)nc2c(F)c1Nc1ccccc1	ZINC000058538143	184122146	/nfs/dbraw/zinc/12/21/46/184122146.db2.gz	RBOMGQFJJCTVAR-UHFFFAOYSA-N	0	0	312.283	2.688	1	30		DFEFRN
COC(=O)c1sc2cc(C#Cc3cccc(N)c3)cnc2c1N	ZINC000066077093	184387281	/nfs/dbraw/zinc/38/72/81/184387281.db2.gz	FTDAUWWWWHEDPW-UHFFFAOYSA-N	0	0	323.377	2.647	1	30		DFEFRN
O=S1(=O)CCC(=NNc2ccc(F)cc2)c2ccsc21	ZINC000013132682	285051362	/nfs/dbraw/zinc/05/13/62/285051362.db2.gz	WECHKYFJUXKXTD-VBKFSLOCSA-N	0	0	310.375	2.881	1	30		DFEFRN
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000085588821	574416682	/nfs/dbraw/zinc/41/66/82/574416682.db2.gz	YQDZGFAYWGWSJK-DLEIETQISA-N	0	0	304.430	2.850	3	30	endogenous,in-man	DFEFRN
C[C@H]1c2ccccc2C[C@@H]1C(=O)NCCCCCCC(=O)NO	ZINC000013490045	581099140	/nfs/dbraw/zinc/09/91/40/581099140.db2.gz	YQUQVMVGXIACFA-BBRMVZONSA-N	0	0	318.417	2.535	1	30		DFEFRN
CCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000095590479	185381951	/nfs/dbraw/zinc/38/19/51/185381951.db2.gz	ZTOXBYVAQSGZCM-JOCHJYFZSA-N	0	0	322.382	2.516	1	30		DFEFRN
CCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000095590478	185382054	/nfs/dbraw/zinc/38/20/54/185382054.db2.gz	ZTOXBYVAQSGZCM-QFIPXVFZSA-N	0	0	322.382	2.516	1	30		DFEFRN
C=C1CC[C@@H]2CC[C@H](O)[C@@](O)(C(=O)C/C(C)=C\[C@@H](O)C1)C2(C)C	ZINC000166786594	197698583	/nfs/dbraw/zinc/69/85/83/197698583.db2.gz	AEJPZVZJLAWSDL-NQKBYIIESA-N	0	0	322.445	2.521	1	30		DFEFRN
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000306122766	398507248	/nfs/dbraw/zinc/50/72/48/398507248.db2.gz	YQDZGFAYWGWSJK-LYPURALISA-N	0	0	304.430	2.850	2	30		DFEFRN
CN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	ZINC000072120095	191040414	/nfs/dbraw/zinc/04/04/14/191040414.db2.gz	LDFFTZBSTVKWBF-GFCCVEGCSA-N	0	0	312.291	2.823	1	30		DFEFRN
COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3)cc1	ZINC000072175650	191071390	/nfs/dbraw/zinc/07/13/90/191071390.db2.gz	GTQAMSGDXJLAGF-UHFFFAOYSA-N	0	0	316.696	2.864	1	30		DFEFRN
C=C[C@H]([C@@H](O)c1ccc(N(C)C)cc1)n1nc2ccccc2n1	ZINC000005586380	181260708	/nfs/dbraw/zinc/26/07/08/181260708.db2.gz	RGQCTVYOAHVRHS-MSOLQXFVSA-N	0	0	308.385	2.958	2	30		DFEFRN
C=C[C@@H]([C@@H](O)c1ccc(N(C)C)cc1)n1nnc2ccccc21	ZINC000005586381	181260791	/nfs/dbraw/zinc/26/07/91/181260791.db2.gz	ACJPIXIYWHTMQI-WMZOPIPTSA-N	0	0	308.385	2.958	2	30		DFEFRN
CCOC(=O)c1cn(C)nc1NC(C)=CC(=O)c1ccccc1	ZINC000005854169	181289883	/nfs/dbraw/zinc/28/98/83/181289883.db2.gz	UABFEVGUKYDFCL-BENRWUELSA-N	0	0	313.357	2.795	1	30		DFEFRN
O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)cc1	ZINC000006299570	181328027	/nfs/dbraw/zinc/32/80/27/181328027.db2.gz	DKNPSTNVDPKHRT-OQLLNIDSSA-N	0	0	316.342	2.621	1	30		DFEFRN
C=CCN1C(=O)c2c(C)c3c(cc(OC)cc3OC)n2C1=S	ZINC000013487565	181854604	/nfs/dbraw/zinc/85/46/04/181854604.db2.gz	DMKAQTDSIGOILB-UHFFFAOYSA-N	0	0	316.382	2.742	1	30		DFEFRN
COC(=O)CCSC1=C(Cl)C(=O)c2ccccc2C1=O	ZINC000098082509	193783904	/nfs/dbraw/zinc/78/39/04/193783904.db2.gz	HKWJIWWZURTEOD-UHFFFAOYSA-N	0	0	310.758	2.812	1	30		DFEFRN
COc1cccc([C@@H]2NC(=S)N=C3c4ccccc4C(=O)C32)c1	ZINC000101466629	193814283	/nfs/dbraw/zinc/81/42/83/193814283.db2.gz	DRBIJLJBIZNBSI-HNNXBMFYSA-N	0	0	322.389	2.822	1	30		DFEFRN
CCOc1ccc(NC2=CC(=O)c3nc(C)c(C)nc3C2=O)cc1	ZINC000040861183	183143674	/nfs/dbraw/zinc/14/36/74/183143674.db2.gz	GEGGVVAIOIIKBL-UHFFFAOYSA-N	0	0	323.352	2.867	1	30		DFEFRN
N#Cc1cnc(NC(=O)Nc2cc3ccccc3cc2O)cn1	ZINC000043079588	183335218	/nfs/dbraw/zinc/33/52/18/183335218.db2.gz	KKDYFGZVHAXJRG-UHFFFAOYSA-N	0	0	305.297	2.851	1	30		DFEFRN
C=C1C(=O)O[C@H]2C=C(CCC(C)=O)[C@H](C)C[C@H](OC(=O)CC)[C@H]12	ZINC000049802919	183759411	/nfs/dbraw/zinc/75/94/11/183759411.db2.gz	UWHSSEZSYDEGAH-SWRJLBSHSA-N	0	0	320.385	2.741	1	30		DFEFRN
Cc1csc(NC(=O)[C@]2(C)CCN2C(=O)C(C)C)c1C#N	ZINC000061904927	184194362	/nfs/dbraw/zinc/19/43/62/184194362.db2.gz	MGQNXPXXZVCREI-HNNXBMFYSA-N	0	0	305.403	2.514	3	30		DFEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118916961	300874781	/nfs/dbraw/zinc/87/47/81/300874781.db2.gz	ZOIPFFUVGMVQGE-IWDWWTERSA-N	0	0	304.430	2.850	2	30		DFEFRN
C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@@H]1O[C@@H]1CCCCCCC	ZINC000100778831	574418827	/nfs/dbraw/zinc/41/88/27/574418827.db2.gz	GWHBQXMCXHWXBO-OKYOBFRVSA-N	0	0	318.413	2.600	1	30	endogenous,in-man	DFEFRN
CC1(n2cnc3cnc4[nH]ccc4c32)CCN(CCC#N)CC1	ZINC000095574257	185380409	/nfs/dbraw/zinc/38/04/09/185380409.db2.gz	VLKITAFTZBMNIF-UHFFFAOYSA-N	0	0	308.389	2.637	1	30		DFEFRN
O=C(Oc1ccccc1)N1CCC(=O)C(=O)[C@H]1c1ccccc1	ZINC000096938195	185393002	/nfs/dbraw/zinc/39/30/02/185393002.db2.gz	NGKWWGNAQNRSKH-SJORKVTESA-N	0	0	309.321	2.686	1	30		DFEFRN
C=C1CC[C@@H]2CC[C@@H](O)[C@@](O)(C(=O)C/C(C)=C\[C@@H](O)C1)C2(C)C	ZINC000166786724	197699089	/nfs/dbraw/zinc/69/90/89/197699089.db2.gz	AEJPZVZJLAWSDL-DPIADWKLSA-N	0	0	322.445	2.521	1	30		DFEFRN
CC1(C)Oc2cc(OC(=O)c3cccc(C#N)c3)ccc2C[C@@H]1O	ZINC000072176185	191070904	/nfs/dbraw/zinc/07/09/04/191070904.db2.gz	OSAHOUFBMXGQCF-KRWDZBQOSA-N	0	0	323.348	2.852	1	30		DFEFRN
CC(C)[C@@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1	ZINC000072176650	191070995	/nfs/dbraw/zinc/07/09/95/191070995.db2.gz	KLJXXZBLVBOKRY-JHAKNAQCSA-N	0	0	312.373	2.707	1	30		DFEFRN
CC(C)[C@]12C[C@@H]3CC[C@@H]4C5=C(CC[C@H]4[C@@]34O[C@H]4[C@H]1O2)C(=O)OC5	ZINC000069482006	290907653	/nfs/dbraw/zinc/90/76/53/290907653.db2.gz	BSBPVIYABZQDMR-HEVFGJGPSA-N	0	0	316.397	2.611	1	30	biogenic,in-vitro	DFEFRN
C=C1C[C@@](C)(COc2ccc3c(C)cc(=O)oc3c2)OC1=O	ZINC000001642825	180883121	/nfs/dbraw/zinc/88/31/21/180883121.db2.gz	PSIRVXBTQZTNBX-KRWDZBQOSA-N	0	0	300.310	2.742	1	30		DFEFRN
CCOc1ccccc1/C=N/n1c(C)nc2ccccc2c1=O	ZINC000003347090	181009764	/nfs/dbraw/zinc/00/97/64/181009764.db2.gz	GBGCQZUGBYYBHX-XDHOZWIPSA-N	0	0	307.353	2.986	3	30		DFEFRN
CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1	ZINC000003950576	181058748	/nfs/dbraw/zinc/05/87/48/181058748.db2.gz	PWPSMWQEJAVBDC-UHFFFAOYSA-N	0	0	313.378	2.759	1	30		DFEFRN
O[C@@]1(c2ccccc2)C/C(=N\n2cnnc2)C=C1c1ccccc1	ZINC000004144206	181078595	/nfs/dbraw/zinc/07/85/95/181078595.db2.gz	YXEFFTPLRANPIN-YQPBSLOJSA-N	0	0	316.364	2.857	3	30		DFEFRN
CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000005231377	181218782	/nfs/dbraw/zinc/21/87/82/181218782.db2.gz	MXOKPVZPBZVUTB-CQSZACIVSA-N	0	0	315.329	2.592	3	30		DFEFRN
CC(C)(C)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)n1cncn1	ZINC000005283868	181226154	/nfs/dbraw/zinc/22/61/54/181226154.db2.gz	HSYXNSUUVTWJTP-MDWZMJQESA-N	0	0	300.318	2.800	3	30		DFEFRN
COCCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1	ZINC000005784800	181283537	/nfs/dbraw/zinc/28/35/37/181283537.db2.gz	MFCDUSLASNUPRI-GIJQJNRQSA-N	0	0	319.352	2.540	3	30		DFEFRN
C=CC[C@@H]1C=C[C@H](OC(=O)OCC)[C@H](COC(=O)OCC)O1	ZINC000013783027	181895840	/nfs/dbraw/zinc/89/58/40/181895840.db2.gz	ZUBOXJYNMWKZQR-AGIUHOORSA-N	0	0	314.334	2.601	1	30		DFEFRN
CC1(C)Cc2ccc(C#N)cc2[C@@H](NC(=O)c2ccccc2)[C@H]1O	ZINC000026981301	182459734	/nfs/dbraw/zinc/45/97/34/182459734.db2.gz	FKFFUQXMIZUBBR-QZTJIDSGSA-N	0	0	320.392	2.973	1	30		DFEFRN
C#C[C@]1(O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@H]3[C@H]2C1	ZINC000029481888	182567072	/nfs/dbraw/zinc/56/70/72/182567072.db2.gz	BSPAFVDFUSGBNP-JRRMKBMNSA-N	0	0	312.453	2.978	1	30		DFEFRN
CC(C)C[C@H](C(=O)NO)C(=O)NCc1cccc2ccccc21	ZINC000035269431	182766170	/nfs/dbraw/zinc/76/61/70/182766170.db2.gz	LKSDCWKLCIXACF-INIZCTEOSA-N	0	0	314.385	2.624	1	30		DFEFRN
O=C(CS)Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1	ZINC000040976941	183153920	/nfs/dbraw/zinc/15/39/20/183153920.db2.gz	IGUGCSGKQNBGEF-UHFFFAOYSA-N	0	0	301.293	2.964	1	30		DFEFRN
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1C	ZINC000040872834	183145351	/nfs/dbraw/zinc/14/53/51/183145351.db2.gz	MBSGLTDLXRVGJU-XPTSAGLGSA-N	0	0	308.765	2.819	1	30		DFEFRN
COC(=O)c1sc2cc(C#Cc3ccccc3N)cnc2c1N	ZINC000066077090	184387121	/nfs/dbraw/zinc/38/71/21/184387121.db2.gz	WWSDUYJPWSCMJU-UHFFFAOYSA-N	0	0	323.377	2.647	1	30		DFEFRN
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)C[C@@H]2O	ZINC000306121751	257233529	/nfs/dbraw/zinc/23/35/29/257233529.db2.gz	KYGUQDTWUBBBSD-UTNGTADYSA-N	0	0	304.430	2.850	2	30		DFEFRN
O=C1OC(=Cc2ccc(O)cc2)C(=O)C(c2ccc(O)cc2)C1=O	ZINC000015263892	571738572	/nfs/dbraw/zinc/73/85/72/571738572.db2.gz	PZEIKFYZAURRNF-NTEUORMPSA-N	0	0	324.288	2.534	1	30	endogenous,in-man	DFEFRN
CC#CCOc1ccc(S(=O)(=O)[C@H]2CC[C@H](S)C2)cc1	ZINC000028979399	581093806	/nfs/dbraw/zinc/09/38/06/581093806.db2.gz	MGTOBLJTRIDRIH-ZFWWWQNUSA-N	0	0	310.440	2.713	1	30		DFEFRN
C/C(COc1ccccc1)=N\N=C1/NC(=O)[C@H](C(C)C)S1	ZINC000095577647	185380763	/nfs/dbraw/zinc/38/07/63/185380763.db2.gz	WSJNAIFCTFECMM-HNEYUBDGSA-N	0	0	305.403	2.685	1	30		DFEFRN
O=C1CN2/C(=N/c3ccccc3)OC[C@@H]2CN1C1CCCCC1	ZINC000096915404	185391419	/nfs/dbraw/zinc/39/14/19/185391419.db2.gz	HDIADXQEPUJWHY-NXDJFEHLSA-N	0	0	313.401	2.550	1	30		DFEFRN
O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3cncnc3)cc1)O2	ZINC000096916739	185391535	/nfs/dbraw/zinc/39/15/35/185391535.db2.gz	QBAOEKGCOIXDCU-KRWDZBQOSA-N	0	0	306.321	2.623	1	30		DFEFRN
O=C1/C(=C/c2cccc(O)c2)CNC/C1=C\c1cccc(O)c1	ZINC000096922788	185391852	/nfs/dbraw/zinc/39/18/52/185391852.db2.gz	VAQPUHTZPOQXOC-BGPOSVGRSA-N	0	0	307.349	2.737	1	30		DFEFRN
O=C(NCC(F)(F)F)c1ccc(C#Cc2cccc(F)c2)cn1	ZINC000096933561	185392701	/nfs/dbraw/zinc/39/27/01/185392701.db2.gz	FIRPLSQKTPQORH-UHFFFAOYSA-N	0	0	322.261	2.913	1	30		DFEFRN
CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1C	ZINC000103177935	185436997	/nfs/dbraw/zinc/43/69/97/185436997.db2.gz	RACRYYYCDCAZAL-LVZFUZTISA-N	0	0	312.369	2.671	1	30		DFEFRN
Cc1ccc(/C(N)=N/O)c(Oc2c(F)c(F)cc(F)c2F)n1	ZINC000072102809	191037172	/nfs/dbraw/zinc/03/71/72/191037172.db2.gz	VVQUYKIZBACHNI-UHFFFAOYSA-N	0	0	315.226	2.833	1	30		DFEFRN
CCC[C@@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1	ZINC000072177414	191071402	/nfs/dbraw/zinc/07/14/02/191071402.db2.gz	DCUZGNHQKDZHTL-RKZRJXCSSA-N	0	0	312.373	2.851	1	30		DFEFRN
COc1ccc(NC(=O)C(=O)c2c[nH]c3cc(C#N)ccc32)cc1	ZINC000073140802	191282470	/nfs/dbraw/zinc/28/24/70/191282470.db2.gz	QNHVPPXSXMKJBS-UHFFFAOYSA-N	0	0	319.320	2.870	1	30		DFEFRN
C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)C[C@H](O)CC(CO)(CO)[C@@H]1CC3	ZINC000004104830	181073499	/nfs/dbraw/zinc/07/34/99/181073499.db2.gz	MLSYHUFQDGSRNM-KZYORJDKSA-N	0	0	320.473	2.891	1	30		DFEFRN
COC1=CC(=O)C2=C(C1=O)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2	ZINC000073257059	191296507	/nfs/dbraw/zinc/29/65/07/191296507.db2.gz	NIYYSRYLUXVAOB-MJXOLFLWSA-N	0	0	314.381	2.771	1	30		DFEFRN
Cc1cnc(CNc2ncncc2-c2cccc(C#N)c2)cn1	ZINC000004264521	181089441	/nfs/dbraw/zinc/08/94/41/181089441.db2.gz	GLVSPVHLHHCPEE-UHFFFAOYSA-N	0	0	302.341	2.726	1	30		DFEFRN
Cn1c2ncccc2nc1[C@@H](C#N)C(=S)NC1CCCCC1	ZINC000005394701	181238910	/nfs/dbraw/zinc/23/89/10/181238910.db2.gz	RDAQPCCRXBDIHJ-GFCCVEGCSA-N	0	0	313.430	2.825	1	30		DFEFRN
CCCCCCC#C[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1	ZINC000017611577	182084415	/nfs/dbraw/zinc/08/44/15/182084415.db2.gz	NIKAMBWYHURJTP-OKZBNKHCSA-N	0	0	322.401	2.779	1	30		DFEFRN
C=C[C@H](C)C(=O)Nc1scnc1C(=O)Nc1nccs1	ZINC000028122836	182509837	/nfs/dbraw/zinc/50/98/37/182509837.db2.gz	NTZQHHLLIHUMMD-ZETCQYMHSA-N	0	0	308.388	2.613	1	30		DFEFRN
COc1ccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)C32)cc1	ZINC000101466634	193814170	/nfs/dbraw/zinc/81/41/70/193814170.db2.gz	NFNBZWYHKFLQAP-OAHLLOKOSA-N	0	0	322.389	2.822	1	30		DFEFRN
COc1ccccc1Oc1ncc(C#C[C@@H](C)NC(C)=O)s1	ZINC000036184991	182808892	/nfs/dbraw/zinc/80/88/92/182808892.db2.gz	ZZNYIVNFVNXQNH-LLVKDONJSA-N	0	0	316.382	2.820	1	30		DFEFRN
CC/C=C\C[C@H]1C(=O)C(Br)=C[C@H]1CC(=O)OC	ZINC000040835773	183139913	/nfs/dbraw/zinc/13/99/13/183139913.db2.gz	AVQMWEPSSQERIV-YVDHIRPGSA-N	0	0	301.180	3.000	1	30		DFEFRN
COC(=O)N1C[C@@H]2CCC[C@@](O)(C#Cc3cccc(C)c3)[C@@H]2C1	ZINC000103273413	193926128	/nfs/dbraw/zinc/92/61/28/193926128.db2.gz	NWISFAOEVAKRIO-YQVWRLOYSA-N	0	0	313.397	2.576	1	30		DFEFRN
O=C(CS)Nc1cc(-c2ccccc2C(F)(F)F)[nH]n1	ZINC000045498480	183512591	/nfs/dbraw/zinc/51/25/91/183512591.db2.gz	ZBBUSWWGEUKZPT-UHFFFAOYSA-N	0	0	301.293	2.964	1	30		DFEFRN
COC(=O)N=C1NCC(c2ccc(Cl)cc2Cl)CN1	ZINC000049916968	183762484	/nfs/dbraw/zinc/76/24/84/183762484.db2.gz	VQTDVVOWSFTGPC-UHFFFAOYSA-N	0	0	302.161	2.597	1	30		DFEFRN
C=C(CN1C(=O)O[C@H]2CC[C@@H](C(C)(C)C)C[C@@H]21)S(C)(=O)=O	ZINC000058482390	184119991	/nfs/dbraw/zinc/11/99/91/184119991.db2.gz	KIBUSLBKVADCAE-AGIUHOORSA-N	0	0	315.435	2.580	1	30		DFEFRN
CC(C)(C)Nc1c(Cl)c2nc(N)nc(N)c2c(F)c1C#N	ZINC000058538328	184122196	/nfs/dbraw/zinc/12/21/96/184122196.db2.gz	CGLCZFHGCHVVQE-UHFFFAOYSA-N	0	0	308.748	2.669	1	30		DFEFRN
N#Cc1nccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1	ZINC000058603422	184124635	/nfs/dbraw/zinc/12/46/35/184124635.db2.gz	CCFPTWLGKMFRNV-UHFFFAOYSA-N	0	0	323.274	2.795	1	30		DFEFRN
C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000254135277	257104746	/nfs/dbraw/zinc/10/47/46/257104746.db2.gz	YQDZGFAYWGWSJK-QFEFJCPZSA-N	0	0	304.430	2.850	3	30		DFEFRN
CCC(=O)[C@](O)(CC)[C@@]1(C=O)C=CC=C(Br)C1	ZINC000086862920	426261010	/nfs/dbraw/zinc/26/10/10/426261010.db2.gz	FVTWPSNIPAVUOL-QWHCGFSZSA-N	0	0	301.180	2.531	2	30		DFEFRN
N#Cc1ccc(CC(=O)c2nn3c(c2Cl)CCCC3)nc1	ZINC000096911177	185390930	/nfs/dbraw/zinc/39/09/30/185390930.db2.gz	ZSXQLCPBAMUAJS-UHFFFAOYSA-N	0	0	300.749	2.565	1	30		DFEFRN
O=C1C=CC2(C=C1)OC[C@H](c1ccc(Br)cc1)O2	ZINC000096916765	185391538	/nfs/dbraw/zinc/39/15/38/185391538.db2.gz	BBDUPFHRBAYGBY-CYBMUJFWSA-N	0	0	307.143	2.928	1	30		DFEFRN
COc1nc(C)nc(/N=C/c2cccc(Br)c2)n1	ZINC000096932897	185392415	/nfs/dbraw/zinc/39/24/15/185392415.db2.gz	YCCJCJKNQFRKJN-VGOFMYFVSA-N	0	0	307.151	2.702	1	30		DFEFRN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@H]1CC[C@H]2O	ZINC000306122852	398507185	/nfs/dbraw/zinc/50/71/85/398507185.db2.gz	ZOIPFFUVGMVQGE-WFVDYENCSA-N	0	0	304.430	2.850	2	30		DFEFRN
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000306122501	398507192	/nfs/dbraw/zinc/50/71/92/398507192.db2.gz	VLTNWNUPWHBSQY-MVXLZWMQSA-N	0	0	302.414	2.626	2	30		DFEFRN
CC(=O)n1cc(/C=C/C(=O)C(=O)NC(C)(C)C)c2ccccc21	ZINC000072172262	191069729	/nfs/dbraw/zinc/06/97/29/191069729.db2.gz	XCOHPMZVJMLJAC-MDZDMXLPSA-N	0	0	312.369	2.798	1	30		DFEFRN
N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NC3CC3)cc12	ZINC000072323822	191121489	/nfs/dbraw/zinc/12/14/89/191121489.db2.gz	FJCAHWBMVPCEFM-UHFFFAOYSA-N	0	0	316.364	2.848	2	30		DFEFRN
CN(O)C(=O)c1cc2ccn(Cc3ccc(F)cc3F)c2cn1	ZINC000003818595	181046946	/nfs/dbraw/zinc/04/69/46/181046946.db2.gz	QODSNKCCORKMJS-UHFFFAOYSA-N	0	0	317.295	2.824	1	30		DFEFRN
CCOC(=O)c1c2cc(C#N)ccn2c2c1C(=O)C(C)=C(C)C2=O	ZINC000073221250	191294769	/nfs/dbraw/zinc/29/47/69/191294769.db2.gz	GJCQQZGGRYDQKF-UHFFFAOYSA-N	0	0	322.320	2.703	1	30		DFEFRN
Cc1cc(NC2=CC(O)=C(C(=O)OC(C)(C)C)[C@H](C)C2)no1	ZINC000073311402	191304229	/nfs/dbraw/zinc/30/42/29/191304229.db2.gz	VEVOYSFTUUOAQI-YMTOWFKASA-N	0	0	306.362	2.846	1	30		DFEFRN
O=C1c2c(c(Br)ccc2Br)C/C1=N\O	ZINC000006019939	181306115	/nfs/dbraw/zinc/30/61/15/181306115.db2.gz	AIRYXJLKJITIFI-KPKJPENVSA-N	0	0	318.952	2.781	1	30		DFEFRN
Cc1coc2c1C(=NNC(=N)N)C[C@H](c1ccccc1Cl)C2	ZINC000013474689	181854135	/nfs/dbraw/zinc/85/41/35/181854135.db2.gz	ALPYJJRXHJFYNZ-JGASNLTESA-N	0	0	316.792	2.949	1	30		DFEFRN
O=C(CS)Nc1cc(-c2ccc(Br)cc2)[nH]n1	ZINC000040836027	183140460	/nfs/dbraw/zinc/14/04/60/183140460.db2.gz	PXVVPBAZRAXZKB-UHFFFAOYSA-N	0	0	312.192	2.708	1	30		DFEFRN
O=[N+]([O-])c1ccc(CN=Nc2nccc(C(F)(F)F)n2)cc1	ZINC000040846198	183140794	/nfs/dbraw/zinc/14/07/94/183140794.db2.gz	VCOMVHOMUISSAT-REZTVBANSA-N	0	0	311.223	2.850	1	30		DFEFRN
C#CCN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21	ZINC000040915042	183148363	/nfs/dbraw/zinc/14/83/63/183148363.db2.gz	KCJGULQJAAMRPK-CSODTCANSA-N	0	0	313.356	2.512	1	30		DFEFRN
COc1cc(/C=N/n2sc3ccc(C)cc3c2=O)ccc1O	ZINC000040938603	183149563	/nfs/dbraw/zinc/14/95/63/183149563.db2.gz	GCKHNXTUNNTZHY-RQZCQDPDSA-N	0	0	314.366	2.968	1	30		DFEFRN
N#Cc1ccc(CN2Cc3cnnn3-c3ccccc3C2)cc1	ZINC000061924096	184195728	/nfs/dbraw/zinc/19/57/28/184195728.db2.gz	USQISFLHBLIIAH-UHFFFAOYSA-N	0	0	301.353	2.655	3	30		DFEFRN
COc1ccc(C=NN=C2CC(C)(C)Cc3n[nH]c(=O)cc32)cc1	ZINC000013118188	277868733	/nfs/dbraw/zinc/86/87/33/277868733.db2.gz	OMELJXJCHYXPCB-CSUIBDDGSA-N	0	0	324.384	2.574	1	30		DFEFRN
CCC(=O)[C@@](O)(CC)[C@]1(C=O)C=CC(Br)=CC1	ZINC000086863187	332025738	/nfs/dbraw/zinc/02/57/38/332025738.db2.gz	BEUXAPWLHWMSOJ-OLZOCXBDSA-N	0	0	301.180	2.531	2	30		DFEFRN
C=CCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589812	571785264	/nfs/dbraw/zinc/78/52/64/571785264.db2.gz	GOOOCIIXFLVRAG-OAHLLOKOSA-O	0	0	314.446	2.996	1	30	endogenous,in-man	DFEFRN
C=C[C@H](O)C#CC#C[C@H](OC(C)=O)[C@@H]1O[C@H]1CCCCCCC	ZINC000100778829	574418829	/nfs/dbraw/zinc/41/88/29/574418829.db2.gz	GWHBQXMCXHWXBO-VJANTYMQSA-N	0	0	318.413	2.600	1	30	endogenous,in-man	DFEFRN
CC#CCOc1ccc(S(=O)(=O)[C@H]2CC[C@@H](S)C2)cc1	ZINC000028979392	581093827	/nfs/dbraw/zinc/09/38/27/581093827.db2.gz	MGTOBLJTRIDRIH-HIFRSBDPSA-N	0	0	310.440	2.713	1	30		DFEFRN
N#Cc1c(NN)[nH]c(=S)nc1-c1ccc(Br)cc1	ZINC000096932763	185392593	/nfs/dbraw/zinc/39/25/93/185392593.db2.gz	UDJHTSWQQZHVIB-UHFFFAOYSA-N	0	0	322.191	2.726	1	30		DFEFRN
COc1ccc(-c2cc(C(=O)NO)n(Cc3ccccc3)n2)cc1	ZINC000169349127	197745489	/nfs/dbraw/zinc/74/54/89/197745489.db2.gz	CTCGNIKPOBDCBG-UHFFFAOYSA-N	0	0	323.352	2.726	1	30		DFEFRN
CNC(=O)[C@H](OC)c1ccccc1CO/N=C/c1ccccc1	ZINC000103172224	185436516	/nfs/dbraw/zinc/43/65/16/185436516.db2.gz	QEKLRVVJFNRHRT-XNHPLOEXSA-N	0	0	312.369	2.671	1	30		DFEFRN
C=CC[C@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1	ZINC000072177424	191071273	/nfs/dbraw/zinc/07/12/73/191071273.db2.gz	QMMZZRBRXXVTHB-ZFTUXJPWSA-N	0	0	310.357	2.627	1	30		DFEFRN
COC[C@H](C)N/C(=N\O)c1cccnc1Oc1ccc(F)cc1	ZINC000072185285	191073131	/nfs/dbraw/zinc/07/31/31/191073131.db2.gz	VAUPBANSVYWOGQ-NSHDSACASA-N	0	0	319.336	2.773	1	30		DFEFRN
C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1	ZINC000084740050	192464722	/nfs/dbraw/zinc/46/47/22/192464722.db2.gz	SPTHKMNQJXEORK-UHFFFAOYSA-N	0	0	309.171	2.612	1	30		DFEFRN
COc1cc(CN=Nc2nncc3ccccc32)cc(OC)c1O	ZINC000004929093	181174374	/nfs/dbraw/zinc/17/43/74/181174374.db2.gz	JEPANJFUNIJPCR-GIJQJNRQSA-N	0	0	324.340	2.799	1	30		DFEFRN
C[C@H](NC1=CC(=O)c2ncccc2C1=O)[C@H](O)c1ccccc1	ZINC000100897894	193805494	/nfs/dbraw/zinc/80/54/94/193805494.db2.gz	HGDUFNXXQSQYHL-INWSIJLFSA-N	0	0	308.337	2.740	1	30		DFEFRN
COC1=C(OC)C(=O)C2=C(C[C@@H]3[C@@]4(C)C[C@H]4C[C@@]3(C)C2)C1=O	ZINC000044145994	183396309	/nfs/dbraw/zinc/39/63/09/183396309.db2.gz	NEJIHSOYOUJINI-PFXDLPHZSA-N	0	0	302.370	2.785	1	30	biogenic,in-vitro	DFEFRN
C=CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@@H]1C	ZINC000066114367	184390752	/nfs/dbraw/zinc/39/07/52/184390752.db2.gz	JVYDUAQSRZLVCG-BPUTZDHNSA-N	0	0	313.397	2.828	1	30		DFEFRN
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)[C@@H]2O	ZINC000257684818	257103866	/nfs/dbraw/zinc/10/38/66/257103866.db2.gz	YMCWOAZGWMZGQT-LPJTWDLVSA-N	0	0	304.430	2.850	1	30		DFEFRN
CCC(=O)[C@@](O)(CC)[C@@]1(C=O)C=CC=C(Br)C1	ZINC000086862919	426260753	/nfs/dbraw/zinc/26/07/53/426260753.db2.gz	FVTWPSNIPAVUOL-STQMWFEESA-N	0	0	301.180	2.531	2	30		DFEFRN
C[C@]12O[C@H]1[C@@]13C[C@@H]2CC[C@@H]1[C@]1(C)[C@@H](CC3)C(C)(C)C(=O)O[C@@H]1O	ZINC000100782178	571836982	/nfs/dbraw/zinc/83/69/82/571836982.db2.gz	JEZFFKVMFCDTRK-YQUYBPKFSA-N	0	0	320.429	2.878	1	30	endogenous,in-man	DFEFRN
CC(C)C[C@H](NC(=O)Nc1cccc2ccccc21)C(=O)NO	ZINC000095558610	185379855	/nfs/dbraw/zinc/37/98/55/185379855.db2.gz	ZBHMNPFLXLENRH-HNNXBMFYSA-N	0	0	315.373	2.881	1	30		DFEFRN
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@H](O)C[C@]2(C)OC(=O)CC[C@@H]12	ZINC000087612866	185229359	/nfs/dbraw/zinc/22/93/59/185229359.db2.gz	VFXONAZNJXMKND-TYHLISGHSA-N	0	0	318.413	2.785	1	30		DFEFRN
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000306122765	398507154	/nfs/dbraw/zinc/50/71/54/398507154.db2.gz	YQDZGFAYWGWSJK-KNEKCZJMSA-N	0	0	304.430	2.850	2	30		DFEFRN
C[C@@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000306122684	398507169	/nfs/dbraw/zinc/50/71/69/398507169.db2.gz	XSEGWEUVSZRCBC-IAGILCGJSA-N	0	0	304.430	2.850	2	30		DFEFRN
COc1ccc(/C=C/C(=N/NC(N)=S)c2ccccc2)cc1	ZINC000072118652	191039253	/nfs/dbraw/zinc/03/92/53/191039253.db2.gz	OFJWPGHGYOEOEJ-GMPOYPNHSA-N	0	0	311.410	2.946	1	30		DFEFRN
C=C(CC(C)C)OCC[C@H](O)/C=C/C=C/C#CC#C/C=C/CO	ZINC000070455186	290906280	/nfs/dbraw/zinc/90/62/80/290906280.db2.gz	YQTRVQAQAWOBCQ-NVRABZTHSA-N	0	0	314.425	2.982	1	30	biogenic,in-vitro	DFEFRN
CCC(CC)NC(=O)CO/N=C/c1ccccc1OC(F)F	ZINC000003330832	181006767	/nfs/dbraw/zinc/00/67/67/181006767.db2.gz	CLEVMEYHVWRUNM-GIJQJNRQSA-N	0	0	314.332	2.943	3	30		DFEFRN
Cc1ccc(C[C@H](C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1	ZINC000004169774	181081184	/nfs/dbraw/zinc/08/11/84/181081184.db2.gz	UAXQKPDVMDGWGR-HNNXBMFYSA-N	0	0	315.348	2.678	3	30		DFEFRN
N/C(Cc1nc(-c2ccc(Br)cc2)cs1)=N\O	ZINC000005601176	181262221	/nfs/dbraw/zinc/26/22/21/181262221.db2.gz	HEBUVFZPGQHQHV-UHFFFAOYSA-N	0	0	312.192	2.862	3	30		DFEFRN
C=CCNC(=O)[C@@H](CCCC)N(CC=C)C(=O)c1cccnc1	ZINC000028952887	182546276	/nfs/dbraw/zinc/54/62/76/182546276.db2.gz	OWAZRCZRFHEXDP-MRXNPFEDSA-N	0	0	315.417	2.571	1	30		DFEFRN
O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2ccc(O)cc2)cc1	ZINC000040861968	183144002	/nfs/dbraw/zinc/14/40/02/183144002.db2.gz	LBXVGCZRBPVBFK-OQLLNIDSSA-N	0	0	316.342	2.621	1	30		DFEFRN
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(Cl)cc1)[n+]2[O-]	ZINC000040915339	183148081	/nfs/dbraw/zinc/14/80/81/183148081.db2.gz	SGGYCTLQRPLJLX-UHFFFAOYSA-N	0	0	311.728	2.607	1	30		DFEFRN
CCOC(=O)c1c(C)[nH]nc1N=NC(C)c1ccc(OC)cc1	ZINC000040873832	183145541	/nfs/dbraw/zinc/14/55/41/183145541.db2.gz	AMHQSNASTVJRME-LICLKQGHSA-N	0	0	316.361	2.740	1	30		DFEFRN
CC1(C)N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2	ZINC000064586107	184300908	/nfs/dbraw/zinc/30/09/08/184300908.db2.gz	ABBAGSWCAZEQSA-UHFFFAOYSA-N	0	0	310.357	2.985	1	30		DFEFRN
COc1ccc(OC)c2c1C(=O)C=C([C@H](O)CC=C(C)C)C2=O	ZINC000066251112	184398746	/nfs/dbraw/zinc/39/87/46/184398746.db2.gz	GXKBSCZWXXVZIU-GFCCVEGCSA-N	0	0	316.353	2.726	1	30		DFEFRN
COc1ccc(C(=O)C(C#N)=NNc2cccc([N+](=O)[O-])c2)cc1	ZINC000100462367	256563512	/nfs/dbraw/zinc/56/35/12/256563512.db2.gz	VWVVFKWZQCSTGM-CYVLTUHYSA-N	0	0	324.296	2.778	1	30		DFEFRN
CC1=C2CC[C@@]34C[C@@H](CC[C@H]3[C@]2(C)CCC1=O)[C@@](O)(CO)C4	ZINC000095910672	560058499	/nfs/dbraw/zinc/05/84/99/560058499.db2.gz	CBPWJAQCXCEEKA-WHUJPVCOSA-N	0	0	304.430	2.996	1	30	biogenic,in-vitro	DFEFRN
C=C1[C@H]2C[C@@]3(CC[C@@H]4C(C)(C)C(=O)O[C@H](O)[C@]4(C)[C@H]3CC2)[C@H]1O	ZINC000015105587	571730655	/nfs/dbraw/zinc/73/06/55/571730655.db2.gz	QINXJSIKYUBGSE-JUFTWUBTSA-N	0	0	320.429	2.638	1	30	endogenous,in-man	DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](NCc2ccccc2)[C@H]1O	ZINC000096892938	185390532	/nfs/dbraw/zinc/39/05/32/185390532.db2.gz	SCWHDFQWIPKECK-QZTJIDSGSA-N	0	0	308.381	2.921	1	30		DFEFRN
CC(C)[C@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C	ZINC000096941759	185393209	/nfs/dbraw/zinc/39/32/09/185393209.db2.gz	SOADWEVCMFSXPV-XHSDSOJGSA-N	0	0	314.385	2.652	1	30		DFEFRN
CC(C)[C@@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C	ZINC000096941760	185393342	/nfs/dbraw/zinc/39/33/42/185393342.db2.gz	SOADWEVCMFSXPV-OAGGEKHMSA-N	0	0	314.385	2.652	1	30		DFEFRN
CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(Cl)c1	ZINC000082153381	192361951	/nfs/dbraw/zinc/36/19/51/192361951.db2.gz	QSWCJYNBPJKERW-AWEZNQCLSA-N	0	0	317.776	2.741	1	30		DFEFRN
N#Cc1ccc([C@@H]2SCC(=O)N2c2ccc(C#N)cn2)cc1	ZINC000169351017	197744917	/nfs/dbraw/zinc/74/49/17/197744917.db2.gz	FSCNWMNLUVMCCS-INIZCTEOSA-N	0	0	306.350	2.604	1	30		DFEFRN
CN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21	ZINC000084422470	192429462	/nfs/dbraw/zinc/42/94/62/192429462.db2.gz	GCEOZHFFNHJZTB-VKAVYKQESA-N	0	0	300.318	2.590	1	30		DFEFRN
C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)Cc4cc(O)ccc4[C@H]3CC[C@@]21C	ZINC000003778247	181045377	/nfs/dbraw/zinc/04/53/77/181045377.db2.gz	UTFFARAFGUSCPI-FZWBFHRNSA-N	0	0	312.409	2.583	1	30		DFEFRN
N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1	ZINC000003816522	181047085	/nfs/dbraw/zinc/04/70/85/181047085.db2.gz	CWRTWFWDDAJOMG-UHFFFAOYSA-N	0	0	313.324	2.802	1	30		DFEFRN
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@H]1C[C@@H]3O	ZINC000005037509	181194667	/nfs/dbraw/zinc/19/46/67/181194667.db2.gz	ZHAIQJLGKAVXSD-SSADKFRXSA-N	0	0	320.473	2.889	1	30		DFEFRN
C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)COC(=O)c1ccc(C#N)cc1	ZINC000005677479	181270894	/nfs/dbraw/zinc/27/08/94/181270894.db2.gz	AALCAMPHSVEVOY-ZENOOKHLSA-N	0	0	314.385	2.656	2	30		DFEFRN
CC(C)C#C[C@]1(C2CC2)NS(=O)(=O)Nc2ccc(Cl)cc21	ZINC000005962458	181301315	/nfs/dbraw/zinc/30/13/15/181301315.db2.gz	RNAITMBRVIPERX-OAHLLOKOSA-N	0	0	324.833	2.865	1	30		DFEFRN
COc1ccc(Nc2nc(C#N)nc(NC3CCCC3)n2)cc1	ZINC000013831515	181904490	/nfs/dbraw/zinc/90/44/90/181904490.db2.gz	BNKMDKQBASNEFI-UHFFFAOYSA-N	0	0	310.361	2.850	1	30		DFEFRN
Cc1cnc(C(C)N=NC(=S)N2CC3CCC(CC3)C2)cn1	ZINC000026278572	182436229	/nfs/dbraw/zinc/43/62/29/182436229.db2.gz	FVMACIWJQIQMEW-XDHOZWIPSA-N	0	0	317.462	2.917	1	30		DFEFRN
COc1ccc([C@H]2OC3=CC(=O)C=C[C@]3(OC)[C@@H]2C)cc1OC	ZINC000029213998	182556303	/nfs/dbraw/zinc/55/63/03/182556303.db2.gz	LTWCJAYXXDKCQX-VQTKTOELSA-N	0	0	316.353	2.819	1	30		DFEFRN
C[C@@H](NC1=CC(=O)c2cccnc2C1=O)[C@H](O)c1ccccc1	ZINC000100897935	193806007	/nfs/dbraw/zinc/80/60/07/193806007.db2.gz	LIMIJZWHZNGVBU-UBCHNRNNSA-N	0	0	308.337	2.740	1	30		DFEFRN
Cn1cc(/C=C/C(=O)c2cccs2)cc1/C=C/C(=O)NO	ZINC000040847203	183141313	/nfs/dbraw/zinc/14/13/13/183141313.db2.gz	QFBPZFKFXPZTIM-YDFGWWAZSA-N	0	0	302.355	2.501	1	30		DFEFRN
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@H]1C	ZINC000040872830	183145285	/nfs/dbraw/zinc/14/52/85/183145285.db2.gz	MBSGLTDLXRVGJU-YMTOWFKASA-N	0	0	308.765	2.819	1	30		DFEFRN
CN1[C@@H]2CC[C@H]1/C(=C\c1ccncc1)C(=O)/C2=C/c1ccncc1	ZINC000058575957	184122879	/nfs/dbraw/zinc/12/28/79/184122879.db2.gz	NGSIJELMVRCJPQ-XIXCFMRZSA-N	0	0	317.392	2.989	1	30		DFEFRN
N#CCCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1	ZINC000022348808	336923907	/nfs/dbraw/zinc/92/39/07/336923907.db2.gz	VVOASQKZGODXHO-UHFFFAOYSA-N	0	0	314.366	2.830	2	30		DFEFRN
CC(C)(C)c1ccc(CN2CC=C(CCC(=O)NO)C2=O)cc1	ZINC000095571697	185380477	/nfs/dbraw/zinc/38/04/77/185380477.db2.gz	SUDCYFIXSQTCJQ-UHFFFAOYSA-N	0	0	316.401	2.538	1	30		DFEFRN
COc1cc(O)c2c(c1O)CC(C)=CCC[C@@]1(C)O[C@@H]1C2=O	ZINC000096921321	185391782	/nfs/dbraw/zinc/39/17/82/185391782.db2.gz	GZXQQAXUUCDUEA-VANPALJFSA-N	0	0	304.342	2.729	1	30		DFEFRN
CN1CCC(=O)NC1=NC(=O)Nc1cccc(C(F)(F)F)c1	ZINC000084616083	192446090	/nfs/dbraw/zinc/44/60/90/192446090.db2.gz	LMNBLDLDGTYNGM-UHFFFAOYSA-N	0	0	314.267	2.885	1	30		DFEFRN
N/C(=N\O)c1cccnc1Oc1c(F)c(F)cc(F)c1F	ZINC000072101766	191036957	/nfs/dbraw/zinc/03/69/57/191036957.db2.gz	MALJVDKXYRFKAA-UHFFFAOYSA-N	0	0	301.199	2.525	1	30		DFEFRN
C=C1[C@@H](O)[C@]23CC[C@@H]4[C@]56CCC[C@@]4(C)C=N[C@@H]5[C@H]2C[C@H]1C[C@@]63O	ZINC000095918875	290906798	/nfs/dbraw/zinc/90/67/98/290906798.db2.gz	YYGZDEFJEWISCO-QIWSTVMISA-N	0	0	313.441	2.714	1	30	biogenic,in-vitro	DFEFRN
C#CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1F	ZINC000004373280	181103069	/nfs/dbraw/zinc/10/30/69/181103069.db2.gz	JAABGOFBHBWHOM-UHFFFAOYSA-N	0	0	324.363	2.577	3	30		DFEFRN
CC#Cc1c(O)c2c(c(O)c1C#CC)C(=O)c1ccccc1C2=O	ZINC000005601279	181262409	/nfs/dbraw/zinc/26/24/09/181262409.db2.gz	ULSVJTHNGLZKJK-UHFFFAOYSA-N	0	0	316.312	2.616	1	30		DFEFRN
O=C1NC(NN=Cc2ccccc2)=NC1=Cc1ccc(Cl)cc1	ZINC000005831863	181287454	/nfs/dbraw/zinc/28/74/54/181287454.db2.gz	IZZSDRJFMVPELL-LGDLHNLVSA-N	0	0	324.771	2.790	1	30		DFEFRN
CCCCCCC#C[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1	ZINC000008019954	181519234	/nfs/dbraw/zinc/51/92/34/181519234.db2.gz	NIKAMBWYHURJTP-BZSNNMDCSA-N	0	0	322.401	2.779	1	30		DFEFRN
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@H]2O	ZINC000017324559	182083423	/nfs/dbraw/zinc/08/34/23/182083423.db2.gz	OBKBVYFGWVTJCL-CJLCPGKISA-N	0	0	304.430	2.706	1	30		DFEFRN
Cc1cc(C=NNc2nc(C)cc(=O)[nH]2)c(C)n1-c1ccccc1	ZINC000018045452	182090287	/nfs/dbraw/zinc/09/02/87/182090287.db2.gz	GEPJGKKELCVHTF-YBFXNURJSA-N	0	0	321.384	2.932	3	30		DFEFRN
N#Cc1ccc2c(c1)C(N1CCCC1=O)=CC(CF)(CF)O2	ZINC000026724843	182450762	/nfs/dbraw/zinc/45/07/62/182450762.db2.gz	VTXZHKRIFHRQNE-UHFFFAOYSA-N	0	0	304.296	2.592	1	30		DFEFRN
N#Cc1c(N)nc(-c2ccccc2[O-])c(F)c1[C@@H]1CCC[NH2+]C1	ZINC000028356862	182521971	/nfs/dbraw/zinc/52/19/71/182521971.db2.gz	XYNCCQCQBYXZIL-SNVBAGLBSA-N	0	0	312.348	2.514	1	30		DFEFRN
COC(=O)c1cn(-c2ccccc2)c2c1C(=O)C(C)=C(C)C2=O	ZINC000028817956	182540027	/nfs/dbraw/zinc/54/00/27/182540027.db2.gz	MILNHDCVGOUDPH-UHFFFAOYSA-N	0	0	309.321	2.979	1	30		DFEFRN
C#CCN1c2c(cc(-c3ccc(C#N)n3C)cc2F)C(C)(C)C1=O	ZINC000029132961	182553607	/nfs/dbraw/zinc/55/36/07/182553607.db2.gz	AGOFKDOBYNWSDB-UHFFFAOYSA-N	0	0	321.355	2.960	1	30		DFEFRN
COc1ccc([C@H]2OC3=CC(=O)C=C[C@@]3(OC)[C@@H]2C)cc1OC	ZINC000029213993	182556344	/nfs/dbraw/zinc/55/63/44/182556344.db2.gz	LTWCJAYXXDKCQX-CNOZUTPLSA-N	0	0	316.353	2.819	1	30		DFEFRN
N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@@H]12	ZINC000040380178	183058846	/nfs/dbraw/zinc/05/88/46/183058846.db2.gz	YRRCMEODHNPXDE-BWRBCVJASA-N	0	0	300.317	2.684	1	30		DFEFRN
CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc(C#N)cc1	ZINC000040801443	183134951	/nfs/dbraw/zinc/13/49/51/183134951.db2.gz	DBKQZBZRYGTQLE-ICFOKQHNSA-N	0	0	305.403	2.604	1	30		DFEFRN
CCN(CC)C1=CC(=O)[C@H](C(=O)OC)[C@H](c2ccccc2)C1	ZINC000040937191	183149259	/nfs/dbraw/zinc/14/92/59/183149259.db2.gz	PVIWXJSWEVZCOB-DOTOQJQBSA-N	0	0	301.386	2.758	1	30		DFEFRN
Cc1ccc2sn(/N=C/c3ccc(O)c(O)c3)c(=O)c2c1	ZINC000040938276	183149736	/nfs/dbraw/zinc/14/97/36/183149736.db2.gz	HCILDKFWPLPXTI-LZYBPNLTSA-N	0	0	300.339	2.665	1	30		DFEFRN
COc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	ZINC000043069560	183333535	/nfs/dbraw/zinc/33/35/35/183333535.db2.gz	FUGPJFROMMHCJY-UHFFFAOYSA-N	0	0	303.709	2.654	1	30		DFEFRN
O=C1Nc2cc(O)c(O)cc2C1=NNc1cccc(Cl)c1	ZINC000066102958	184389591	/nfs/dbraw/zinc/38/95/91/184389591.db2.gz	ZXNJNRRGHGGHJH-UHFFFAOYSA-N	0	0	303.705	2.520	1	30		DFEFRN
CC1(C)Cc2ccc(C#N)cc2[C@H](NC(=O)c2ccccc2)[C@H]1O	ZINC000026981308	517513367	/nfs/dbraw/zinc/51/33/67/517513367.db2.gz	FKFFUQXMIZUBBR-ZWKOTPCHSA-N	0	0	320.392	2.973	1	30		DFEFRN
C=C1[C@H]2C[C@@]3(CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000100782585	571838226	/nfs/dbraw/zinc/83/82/26/571838226.db2.gz	RSUQJXHMFVYBBS-UVIDWNLISA-N	0	0	320.473	2.888	1	30	endogenous,in-man	DFEFRN
[NH3+][C@@H](CS)CNc1cccc(Oc2cccc(C(=O)[O-])c2)c1	ZINC000028765877	581101050	/nfs/dbraw/zinc/10/10/50/581101050.db2.gz	PTYARAMVADWAJN-GFCCVEGCSA-N	0	0	318.398	2.846	1	30		DFEFRN
O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3[nH]2)c1)NO	ZINC000028713145	581101767	/nfs/dbraw/zinc/10/17/67/581101767.db2.gz	YONXIFHNDNWCKF-CMDGGOBGSA-N	0	0	306.321	2.918	1	30		DFEFRN
C#Cc1ccc(NC(=O)c2cn(Cc3ccccc3)nn2)cc1	ZINC000095597309	185382510	/nfs/dbraw/zinc/38/25/10/185382510.db2.gz	CTLMIKQPDLFDEJ-UHFFFAOYSA-N	0	0	302.337	2.560	1	30		DFEFRN
C#CCn1cc(C(=O)OCC)c(=O)c2ccc(C(F)(F)F)cc21	ZINC000096934442	185392709	/nfs/dbraw/zinc/39/27/09/185392709.db2.gz	NRQXMXZGXTUUQP-UHFFFAOYSA-N	0	0	323.270	2.830	1	30		DFEFRN
COc1ccc(/C=N\C2=CC(=O)C(=O)c3ccccc32)cc1OC	ZINC000103181024	185437170	/nfs/dbraw/zinc/43/71/70/185437170.db2.gz	MCDIQABCIHQPPX-JAIQZWGSSA-N	0	0	321.332	2.929	1	30		DFEFRN
O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2)NO	ZINC000072176365	191070937	/nfs/dbraw/zinc/07/09/37/191070937.db2.gz	ZLJQKYPEBCODBZ-VQHVLOKHSA-N	0	0	314.385	2.628	1	30		DFEFRN
COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1ccc(F)cc1	ZINC000072185286	191073117	/nfs/dbraw/zinc/07/31/17/191073117.db2.gz	VAUPBANSVYWOGQ-LLVKDONJSA-N	0	0	319.336	2.773	1	30		DFEFRN
C=C1C(=O)C[C@H]2C[C@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](O)[C@H]1C2(C)C	ZINC000095486364	290906287	/nfs/dbraw/zinc/90/62/87/290906287.db2.gz	NFQDTLZYFJOBFP-NJCZZWRSSA-N	0	0	320.429	2.634	1	30	biogenic,in-vitro	DFEFRN
C[NH2+]CC[C@@]1(C)[C@H]2CC3=C(C(=O)[O-])[C@@H](C=O)C[C@]31[C@H](C)CC2	ZINC000085549076	290908409	/nfs/dbraw/zinc/90/84/09/290908409.db2.gz	OYLRCJJFDPFLJI-UGXSIPOYSA-N	0	0	305.418	2.638	1	30	biogenic,in-vitro	DFEFRN
COc1cccc([C@@H]2NC(=O)N=C3c4ccccc4C(=O)C32)c1	ZINC000073168924	191288217	/nfs/dbraw/zinc/28/82/17/191288217.db2.gz	UBPCAFJGUWNEMN-HNNXBMFYSA-N	0	0	306.321	2.657	1	30		DFEFRN
Cc1ccc(C[C@@H](C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1	ZINC000004169775	181080908	/nfs/dbraw/zinc/08/09/08/181080908.db2.gz	UAXQKPDVMDGWGR-OAHLLOKOSA-N	0	0	315.348	2.678	3	30		DFEFRN
C/C(=N/NS(=O)(=O)c1ccccc1)c1c[nH]c2ccccc12	ZINC000073418546	191316077	/nfs/dbraw/zinc/31/60/77/191316077.db2.gz	OETUTWKVACGJFJ-PDGQHHTCSA-N	0	0	313.382	2.870	1	30		DFEFRN
C=C[C@H]([C@H](O)c1ccc(N(C)C)cc1)n1nc2ccccc2n1	ZINC000005586427	181260805	/nfs/dbraw/zinc/26/08/05/181260805.db2.gz	RGQCTVYOAHVRHS-QZTJIDSGSA-N	0	0	308.385	2.958	2	30		DFEFRN
CC1(C)O[C@@H]2[C@@H](COC(=O)c3ccccc3)C[C@@H](C#N)[C@@H]2O1	ZINC000005742030	181279124	/nfs/dbraw/zinc/27/91/24/181279124.db2.gz	DLAODCJWLJDQEV-LJISPDSOSA-N	0	0	301.342	2.523	1	30		DFEFRN
N#CCCn1nc(Cc2cccc3ccccc32)c(C#N)c1N	ZINC000012480535	181766949	/nfs/dbraw/zinc/76/69/49/181766949.db2.gz	GIJOLWKRVUVZJW-UHFFFAOYSA-N	0	0	301.353	2.995	3	30		DFEFRN
Cn1cc(C(=O)c2ccc3ccccc3c2)cc1/C=C/C(=O)NO	ZINC000013559566	181862107	/nfs/dbraw/zinc/86/21/07/181862107.db2.gz	LPNBODJGOBHLOI-CMDGGOBGSA-N	0	0	320.348	2.928	1	30		DFEFRN
CCCC[C@@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	ZINC000026481004	182442939	/nfs/dbraw/zinc/44/29/39/182442939.db2.gz	HGVOHUFCTWSRPA-LLVKDONJSA-N	0	0	304.342	2.863	1	30		DFEFRN
C=CCOC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1	ZINC000027523067	182474606	/nfs/dbraw/zinc/47/46/06/182474606.db2.gz	YRFYVFGGIGLETA-GOEBONIOSA-N	0	0	307.777	2.717	1	30		DFEFRN
N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)NC(=O)[C@@H]12	ZINC000040380180	183058600	/nfs/dbraw/zinc/05/86/00/183058600.db2.gz	YRRCMEODHNPXDE-YJTLQXIOSA-N	0	0	300.317	2.684	1	30		DFEFRN
O=C(C=Cc1ccc2[nH]c(CCc3ccccc3)nc2c1)NO	ZINC000040407435	183062226	/nfs/dbraw/zinc/06/22/26/183062226.db2.gz	PPAPPIJCDNZARX-DHZHZOJOSA-N	0	0	307.353	2.867	1	30		DFEFRN
N#Cc1ccc(-c2cnc3ccc(NC[C@H]4CCCO4)nn32)cc1	ZINC000040955849	183151336	/nfs/dbraw/zinc/15/13/36/183151336.db2.gz	XNXUAUVDPXAUGI-OAHLLOKOSA-N	0	0	319.368	2.859	1	30		DFEFRN
COc1cc(/C=N/N(C)C)ccc1OC(=O)c1cccs1	ZINC000003308817	256516092	/nfs/dbraw/zinc/51/60/92/256516092.db2.gz	CPYKKNIUEKBWLS-MHWRWJLKSA-N	0	0	304.371	2.871	3	30		DFEFRN
CCC(=O)[C@@](O)(CC)[C@]1(C=O)C=CC=C(Br)C1	ZINC000086862922	281964570	/nfs/dbraw/zinc/96/45/70/281964570.db2.gz	FVTWPSNIPAVUOL-OLZOCXBDSA-N	0	0	301.180	2.531	2	30		DFEFRN
C[C@@]1(C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@]1(C#N)C(N)=O	ZINC000004751697	289153441	/nfs/dbraw/zinc/15/34/41/289153441.db2.gz	AULLVELPQDRFRM-MNEFBYGVSA-N	0	0	304.349	2.668	2	30		DFEFRN
COc1cc2c(cc1O)C(=O)C(=O)C1[C@@](C)(CO)CCC[C@]21C	ZINC000085968515	560066092	/nfs/dbraw/zinc/06/60/92/560066092.db2.gz	KJOVGUXTTUZJSJ-QZTJIDSGSA-N	0	0	318.369	2.849	1	30	biogenic,in-vitro	DFEFRN
COc1ccc2c(c1)C(=O)[C@]1(O)C=C3CCC(C)=C3C=C1C2=O	ZINC000014715632	560224811	/nfs/dbraw/zinc/22/48/11/560224811.db2.gz	ABWVGVWOQKYPTM-IBGZPJMESA-N	0	0	308.333	2.782	1	30	biogenic,in-vitro	DFEFRN
N#CCNc1nc(Nc2ccccc2)ncc1Br	ZINC000095560928	185379981	/nfs/dbraw/zinc/37/99/81/185379981.db2.gz	PVGISXUMPLSTOM-UHFFFAOYSA-N	0	0	304.151	2.918	1	30		DFEFRN
C=C(C)[C@H]1Cc2c(cc(O)c3c2[nH]c2c(O)cccc2c3=O)O1	ZINC000014689106	290906283	/nfs/dbraw/zinc/90/62/83/290906283.db2.gz	YCCBQDLGMCWIQU-CYBMUJFWSA-N	0	0	309.321	2.972	1	30	biogenic,in-vitro	DFEFRN
CC(C)CCNC(=O)CO/N=C/c1ccccc1OC(F)F	ZINC000003330821	181007173	/nfs/dbraw/zinc/00/71/73/181007173.db2.gz	XHVUMCKINVGVEY-DJKKODMXSA-N	0	0	314.332	2.801	3	30		DFEFRN
C=C[C@H]([C@H](O)c1ccc(N(C)C)cc1)n1nnc2ccccc21	ZINC000005586425	181260618	/nfs/dbraw/zinc/26/06/18/181260618.db2.gz	ACJPIXIYWHTMQI-SJLPKXTDSA-N	0	0	308.385	2.958	2	30		DFEFRN
CC1=C2[C@H](O)[C@H]([C@@H](C)C(=O)NCC(C)C)CC[C@@]2(C)C=CC1=O	ZINC000017189355	182079438	/nfs/dbraw/zinc/07/94/38/182079438.db2.gz	LSLXPIOSZILQSX-DLHOMVGQSA-N	0	0	319.445	2.627	1	30		DFEFRN
C[S@@](=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1	ZINC000039316628	183016426	/nfs/dbraw/zinc/01/64/26/183016426.db2.gz	QSXNUMYCMJGTKX-NRFANRHFSA-N	0	0	302.311	2.996	1	30		DFEFRN
C#C[C@]1(O)CO[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C	ZINC000040698165	183119246	/nfs/dbraw/zinc/11/92/46/183119246.db2.gz	JXSFWBDECFNFEC-HVTWWXFQSA-N	0	0	312.409	2.904	1	30		DFEFRN
N#Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1cc2ccccc2[nH]1	ZINC000040849175	183142356	/nfs/dbraw/zinc/14/23/56/183142356.db2.gz	NARCYCCTHVWMCE-UHFFFAOYSA-N	0	0	302.293	2.783	1	30		DFEFRN
COc1cccc(C2=C(NC(C)=O)C(=O)c3ccccc3C2=O)c1	ZINC000040915449	183148343	/nfs/dbraw/zinc/14/83/43/183148343.db2.gz	ACQCHTRZOFHSLM-UHFFFAOYSA-N	0	0	321.332	2.622	1	30		DFEFRN
Cc1ccc2sn(/N=C/c3ccc4c(c3)OCO4)c(=O)c2c1	ZINC000040940131	183149967	/nfs/dbraw/zinc/14/99/67/183149967.db2.gz	OTKQOBXEZXZLSQ-CAOOACKPSA-N	0	0	312.350	2.982	1	30		DFEFRN
CCC(=O)[C@](O)(CC)[C@@]1(C=O)C=CC(Br)=CC1	ZINC000086863185	332025732	/nfs/dbraw/zinc/02/57/32/332025732.db2.gz	BEUXAPWLHWMSOJ-QWHCGFSZSA-N	0	0	301.180	2.531	2	30		DFEFRN
Cc1cccc(NC(=O)CO/N=C/c2ccc3c(c2)OCO3)c1	ZINC000003579211	524597479	/nfs/dbraw/zinc/59/74/79/524597479.db2.gz	YIWNUCNIUSQNDB-GIJQJNRQSA-N	0	0	312.325	2.713	3	30		DFEFRN
C=C1[C@H]2C[C@@]3(CC[C@H]4C(C)(C)[C@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000100782580	571838108	/nfs/dbraw/zinc/83/81/08/571838108.db2.gz	RSUQJXHMFVYBBS-OVBDAQPSSA-N	0	0	320.473	2.888	1	30	endogenous,in-man	DFEFRN
C[C@@H]1c2ccccc2C[C@@H]1C(=O)NCCCCCCC(=O)NO	ZINC000013490046	581099076	/nfs/dbraw/zinc/09/90/76/581099076.db2.gz	YQUQVMVGXIACFA-CJNGLKHVSA-N	0	0	318.417	2.535	1	30		DFEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3	ZINC000095590621	185381863	/nfs/dbraw/zinc/38/18/63/185381863.db2.gz	MQWPDQKLLPDSQK-MJWYYFFNSA-N	0	0	320.473	2.888	1	30		DFEFRN
CC(C)(C)c1ccc(/C(=N\NC(N)=S)c2ccccn2)cc1	ZINC000095598176	185382481	/nfs/dbraw/zinc/38/24/81/185382481.db2.gz	RKHQJJHPXIJKFJ-HMMYKYKNSA-N	0	0	312.442	2.965	1	30		DFEFRN
Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1	ZINC000096933589	185392736	/nfs/dbraw/zinc/39/27/36/185392736.db2.gz	KMSACCFSNMIWJB-OAHLLOKOSA-N	0	0	322.408	2.679	1	30		DFEFRN
Cc1cccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)c1	ZINC000096933588	185392781	/nfs/dbraw/zinc/39/27/81/185392781.db2.gz	XFRSIIBWDFFWIN-OAHLLOKOSA-N	0	0	322.408	2.679	1	30		DFEFRN
CC(C)[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C	ZINC000096941762	185393144	/nfs/dbraw/zinc/39/31/44/185393144.db2.gz	SOADWEVCMFSXPV-HRCADAONSA-N	0	0	314.385	2.652	1	30		DFEFRN
COc1ccc(/N=C2\NC(=O)/C(=C/c3ccccn3)S2)cc1	ZINC000103199015	185438120	/nfs/dbraw/zinc/43/81/20/185438120.db2.gz	WVZDHFRUUSGKQS-UVTDQMKNSA-N	0	0	311.366	2.982	1	30		DFEFRN
C/C(=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1)CCC(=O)NO	ZINC000072108134	191037376	/nfs/dbraw/zinc/03/73/76/191037376.db2.gz	ZTPXHRXMKLAVGG-XZHRJIJLSA-N	0	0	304.390	2.803	1	30		DFEFRN
CC(=O)C=Cc1c(=O)[nH]cnc1Oc1ccc(C(C)=O)c(F)c1	ZINC000072177723	191070491	/nfs/dbraw/zinc/07/04/91/191070491.db2.gz	LHUAYMALPOSGKX-HWKANZROSA-N	0	0	316.288	2.918	1	30		DFEFRN
CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@H]2O[C@@H]2C1=O	ZINC000072176970	191071349	/nfs/dbraw/zinc/07/13/49/191071349.db2.gz	VYIQZGUCEDELGZ-CLWVCHIJSA-N	0	0	312.406	2.794	1	30		DFEFRN
COC1=CC(=O)C2=C(CC[C@H]3C(C)(C)CC(=O)C[C@]23C)C1=O	ZINC000085911136	290908505	/nfs/dbraw/zinc/90/85/05/290908505.db2.gz	PWASEQVEASRCKJ-KSSFIOAISA-N	0	0	302.370	2.771	1	30	biogenic,in-vitro	DFEFRN
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@@]21C	ZINC000003778249	181045173	/nfs/dbraw/zinc/04/51/73/181045173.db2.gz	RDUNBMAAHIFRCA-OROIIQQLSA-N	0	0	312.409	2.583	1	30		DFEFRN
CCCCCCCCCCCCCS(=O)(=O)NCC(N)=O	ZINC000073256657	191296897	/nfs/dbraw/zinc/29/68/97/191296897.db2.gz	HFEPOWGIAHOCPZ-UHFFFAOYSA-N	0	0	320.499	2.702	1	30		DFEFRN
N#Cc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1	ZINC000073295748	191300822	/nfs/dbraw/zinc/30/08/22/191300822.db2.gz	HXRKHGAHRFLNEO-UHFFFAOYSA-N	0	0	304.309	2.538	1	30		DFEFRN
C=C[C@@H]([C@H](O)c1ccc(N(C)C)cc1)n1nc2ccccc2n1	ZINC000005586431	181260993	/nfs/dbraw/zinc/26/09/93/181260993.db2.gz	RGQCTVYOAHVRHS-ZWKOTPCHSA-N	0	0	308.385	2.958	2	30		DFEFRN
C[n+]1c2ccccc2c(N[C@H](CS)C(=O)[O-])c2ccccc21	ZINC000005614365	181264079	/nfs/dbraw/zinc/26/40/79/181264079.db2.gz	FKZAUIUUVKRKMS-CYBMUJFWSA-O	0	0	313.402	2.612	1	30		DFEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccccn2)[C@]1(C)O	ZINC000013825237	181903361	/nfs/dbraw/zinc/90/33/61/181903361.db2.gz	CMAHGGUCLITKBY-AEFFLSMTSA-N	0	0	310.353	2.995	1	30		DFEFRN
CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1	ZINC000016052699	182030913	/nfs/dbraw/zinc/03/09/13/182030913.db2.gz	CQZVJEKKNHOFNB-OAHLLOKOSA-N	0	0	321.384	2.697	1	30	in-vitro	DFEFRN
O=C1c2ccccc2C2=NC(=S)N[C@@H](c3cccc(F)c3)C12	ZINC000101466614	193814584	/nfs/dbraw/zinc/81/45/84/193814584.db2.gz	UATUZHBLNDHYJN-AWEZNQCLSA-N	0	0	310.353	2.952	1	30		DFEFRN
COC(=O)[C@@H]1C([O-])=C(C=[NH+]Cc2ccccc2)C(=O)CC1(C)C	ZINC000101741552	193839645	/nfs/dbraw/zinc/83/96/45/193839645.db2.gz	NEJFTUSEBTZKAE-BKQORJHRSA-N	0	0	315.369	2.858	1	30		DFEFRN
Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1)C(=O)N2C	ZINC000040404415	183062235	/nfs/dbraw/zinc/06/22/35/183062235.db2.gz	NUCITRGVIMAARM-CYVLTUHYSA-N	0	0	324.409	2.662	1	30		DFEFRN
CC[C@@H](O)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C	ZINC000040411528	183063008	/nfs/dbraw/zinc/06/30/08/183063008.db2.gz	AYSXOZPKVYBSDW-GFCCVEGCSA-N	0	0	311.385	2.833	1	30		DFEFRN
CC/C=C\C[C@@H]1C(=O)C(Br)=C[C@@H]1CC(=O)OC	ZINC000040835775	183140203	/nfs/dbraw/zinc/14/02/03/183140203.db2.gz	AVQMWEPSSQERIV-OOMSKYPHSA-N	0	0	301.180	3.000	1	30		DFEFRN
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(N)c([N+](=O)[O-])c1	ZINC000040951520	183150854	/nfs/dbraw/zinc/15/08/54/183150854.db2.gz	YUHIMPNYDXOOKQ-UHFFFAOYSA-N	0	0	300.230	2.749	1	30		DFEFRN
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(NC(N)=S)c1	ZINC000040951952	183151015	/nfs/dbraw/zinc/15/10/15/183151015.db2.gz	FVARWQPKBFNARS-UHFFFAOYSA-N	0	0	314.326	2.914	1	30		DFEFRN
N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cnc(N)nc3)c2n1	ZINC000040957410	183151695	/nfs/dbraw/zinc/15/16/95/183151695.db2.gz	IPQQKDAYBQMYIE-UHFFFAOYSA-N	0	0	313.324	2.536	1	30		DFEFRN
CCCCCCCOc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1	ZINC000043845669	183388028	/nfs/dbraw/zinc/38/80/28/183388028.db2.gz	VPVGYEBGDGZLSV-HNNXBMFYSA-N	0	0	320.389	2.687	1	30		DFEFRN
COC(=O)N1CCC2(CC(O)(C#Cc3cccc(C)c3)C2)CC1	ZINC000103273448	193926979	/nfs/dbraw/zinc/92/69/79/193926979.db2.gz	ILNMYSGPLVXPRM-UHFFFAOYSA-N	0	0	313.397	2.720	1	30		DFEFRN
CCCC(=O)N1CC[C@]1(C)C(=O)Nc1scc(C)c1C#N	ZINC000061898278	184193453	/nfs/dbraw/zinc/19/34/53/184193453.db2.gz	UWYSQULOMWHMEJ-OAHLLOKOSA-N	0	0	305.403	2.658	3	30		DFEFRN
COC1=CC(=O)C2=C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)C1=O	ZINC000095912154	560057321	/nfs/dbraw/zinc/05/73/21/560057321.db2.gz	ZVIWXDGRSHCDFK-WBAXXEDZSA-N	0	0	304.386	2.564	1	30	biogenic,in-vitro	DFEFRN
C/C=C\C#CC#C/C=C/C=C/[C@@H](CCOC(C)=O)OC(C)=O	ZINC000014722379	571722202	/nfs/dbraw/zinc/72/22/02/571722202.db2.gz	PGHCYQUSYHWJAI-PJIJWZLUSA-N	0	0	300.354	2.567	1	30	endogenous,in-man	DFEFRN
CCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000085589920	571785545	/nfs/dbraw/zinc/78/55/45/571785545.db2.gz	MPSPNFAQQQMFLK-AWEZNQCLSA-O	0	0	302.435	2.830	1	30	endogenous,in-man	DFEFRN
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000096030834	574417180	/nfs/dbraw/zinc/41/71/80/574417180.db2.gz	ZOIPFFUVGMVQGE-ZEHZGMLWSA-N	0	0	304.430	2.850	1	30	endogenous,in-man	DFEFRN
O=C1NCCn2cc(/C(=N/O)c3ccccc3)c3cccc1c32	ZINC000013584524	581101215	/nfs/dbraw/zinc/10/12/15/581101215.db2.gz	MJGGHKNWHJAKEU-CAPFRKAQSA-N	0	0	305.337	2.611	1	30		DFEFRN
CCNC(=O)N=c1[nH]c2ccc(-c3cccc(C#N)c3)cc2[nH]1	ZINC000095604482	185382543	/nfs/dbraw/zinc/38/25/43/185382543.db2.gz	VTXUUBIBZWIWAY-UHFFFAOYSA-N	0	0	305.341	2.665	1	30		DFEFRN
C#CCn1cc(C(=O)OCC)c(=O)c2cccc(C(F)(F)F)c21	ZINC000096934445	185392712	/nfs/dbraw/zinc/39/27/12/185392712.db2.gz	KZRUVKNPSFYUKB-UHFFFAOYSA-N	0	0	323.270	2.830	1	30		DFEFRN
O=C1c2ncncc2C(=O)C(Nc2ccc(F)cc2)=C1Cl	ZINC000103275858	185443276	/nfs/dbraw/zinc/44/32/76/185443276.db2.gz	APTIZHPCNMHGRW-UHFFFAOYSA-N	0	0	303.680	2.557	1	30		DFEFRN
COc1ccc2cc(C(N)=O)/c(=N/c3ccc(C#N)cc3)oc2c1	ZINC000000191902	180720992	/nfs/dbraw/zinc/72/09/92/180720992.db2.gz	GUAOINFLOXNYCG-UZYVYHOESA-N	0	0	319.320	2.644	1	30		DFEFRN
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1c[nH]c2ccccc12	ZINC000001654986	180884567	/nfs/dbraw/zinc/88/45/67/180884567.db2.gz	VKIIMRXVIGUGJA-UDWIEESQSA-N	0	0	317.352	2.526	1	30		DFEFRN
C#CCCNc1nc(Cl)c(C)n(Cc2ccccc2)c1=O	ZINC000004168399	181080993	/nfs/dbraw/zinc/08/09/93/181080993.db2.gz	CIKMLHCFTMTRJY-UHFFFAOYSA-N	0	0	301.777	2.689	3	30		DFEFRN
O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ncccn2)(C2CC2)N1	ZINC000006584920	181357852	/nfs/dbraw/zinc/35/78/52/181357852.db2.gz	QRWQZWCAXMZOPV-KRWDZBQOSA-N	0	0	324.771	2.922	1	30		DFEFRN
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](Oc2ccccn2)[C@@H]1O	ZINC000013832186	181904450	/nfs/dbraw/zinc/90/44/50/181904450.db2.gz	WRFGIINLUWXDIW-WBVHZDCISA-N	0	0	308.337	2.657	1	30		DFEFRN
COC(=O)C1=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2C1=O	ZINC000026732397	182451867	/nfs/dbraw/zinc/45/18/67/182451867.db2.gz	ANUCPXSVBCHUDV-UHFFFAOYSA-N	0	0	309.277	2.766	1	30		DFEFRN
COC(=O)N=C1N[C@H](c2cccc(Cl)c2Cl)CN1C	ZINC000027712942	182488260	/nfs/dbraw/zinc/48/82/60/182488260.db2.gz	SNHFAUVJBVARIJ-VIFPVBQESA-N	0	0	302.161	2.692	1	30		DFEFRN
Nc1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cn1	ZINC000028646567	182533520	/nfs/dbraw/zinc/53/35/20/182533520.db2.gz	SUHHWCMRXBCKRN-UHFFFAOYSA-N	0	0	321.771	2.756	1	30		DFEFRN
CC1=CC(=O)C=C(C)C[C@H](O)[C@]2(O)C(=O)CC[C@@H](CC1)C2(C)C	ZINC000040379694	183057816	/nfs/dbraw/zinc/05/78/16/183057816.db2.gz	BGLFCTUQGKZUGQ-WFHDAKLFSA-N	0	0	320.429	2.729	1	30		DFEFRN
C/C(=N\c1nnc(-c2ccccc2C)s1)N1CCOCC1	ZINC000040619741	183109412	/nfs/dbraw/zinc/10/94/12/183109412.db2.gz	CYUMHXXYHMZUCQ-FOWTUZBSSA-N	0	0	302.403	2.896	1	30		DFEFRN
CC[C@H](C)CNc1nc(C#N)nc2c1NCN2C1CCCC1	ZINC000040845057	183140764	/nfs/dbraw/zinc/14/07/64/183140764.db2.gz	NITKXOLMWYKLAV-NSHDSACASA-N	0	0	300.410	2.938	1	30		DFEFRN
Cc1ccc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1	ZINC000040973907	183153871	/nfs/dbraw/zinc/15/38/71/183153871.db2.gz	WZVOMNGKUQHJLC-VAWYXSNFSA-N	0	0	320.348	2.620	1	30		DFEFRN
FCCOCCO/N=C1/C=C(C#Cc2cscn2)CCC1	ZINC000058563529	184123010	/nfs/dbraw/zinc/12/30/10/184123010.db2.gz	SLTHNPGPSDJKCB-NBVRZTHBSA-N	0	0	308.378	2.964	1	30		DFEFRN
COc1ccc(-c2nc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F	ZINC000058583891	184123291	/nfs/dbraw/zinc/12/32/91/184123291.db2.gz	YTVQPMYKXWVGGZ-UHFFFAOYSA-N	0	0	319.246	2.919	1	30		DFEFRN
CCN1C(c2ccccc2Br)=C(O)C(=O)CC1C	ZINC000061936379	184196938	/nfs/dbraw/zinc/19/69/38/184196938.db2.gz	XFKGPJAIFXYWHP-ZIAGYGMSSA-N	0	0	310.191	2.660	3	30		DFEFRN
CN(C)/C(=N/S(=O)(=O)c1ccccc1)c1ccc(F)cc1	ZINC000017720649	288929214	/nfs/dbraw/zinc/92/92/14/288929214.db2.gz	GDYNSYNVRBXFNN-BMRADRMJSA-N	0	0	306.362	2.523	1	30		DFEFRN
CCC(=O)[C@@](O)(CC)[C@@]1(C=O)C=CC(Br)=CC1	ZINC000086863184	332025562	/nfs/dbraw/zinc/02/55/62/332025562.db2.gz	BEUXAPWLHWMSOJ-STQMWFEESA-N	0	0	301.180	2.531	2	30		DFEFRN
N#Cc1ccoc1CCNC(=S)Nc1ccc(Cl)cn1	ZINC000013759885	581098521	/nfs/dbraw/zinc/09/85/21/581098521.db2.gz	LIYNCRHQGJVEOI-UHFFFAOYSA-N	0	0	306.778	2.729	1	30		DFEFRN
CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)N(C)C1=O	ZINC000095579737	185380768	/nfs/dbraw/zinc/38/07/68/185380768.db2.gz	TXWKURAYBKFASG-SPNMNHCUSA-N	0	0	305.403	2.781	1	30		DFEFRN
O=C1C=CC2(C=C1)OC[C@@H](c1ccc(Br)cc1)O2	ZINC000096916763	185391528	/nfs/dbraw/zinc/39/15/28/185391528.db2.gz	BBDUPFHRBAYGBY-ZDUSSCGKSA-N	0	0	307.143	2.928	1	30		DFEFRN
COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2	ZINC000072118639	191038844	/nfs/dbraw/zinc/03/88/44/191038844.db2.gz	MZKFILOLSANFFN-NVVUQHMZSA-N	0	0	307.309	2.662	1	30		DFEFRN
CC(C)[C@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1	ZINC000072176651	191071314	/nfs/dbraw/zinc/07/13/14/191071314.db2.gz	KLJXXZBLVBOKRY-GEBLCLRISA-N	0	0	312.373	2.707	1	30		DFEFRN
CCOC1=C(SCCCCO)C(=O)c2ccccc2C1=O	ZINC000073141187	191282879	/nfs/dbraw/zinc/28/28/79/191282879.db2.gz	VEXIKWCWTMOSPE-UHFFFAOYSA-N	0	0	306.383	2.819	1	30		DFEFRN
COc1ccc(C#CCn2c(=O)c(C=O)cc3ccccc32)cc1	ZINC000073162105	191286549	/nfs/dbraw/zinc/28/65/49/191286549.db2.gz	YFNIOBXCCHBCBP-UHFFFAOYSA-N	0	0	317.344	2.874	1	30		DFEFRN
C=CCn1c2ccccc2c2c1[C@@H]1CCCC(=O)N1[C@@H](CO)C2	ZINC000073280553	191299700	/nfs/dbraw/zinc/29/97/00/191299700.db2.gz	DIGRRGLKETZHPG-DYVFJYSZSA-N	0	0	310.397	2.798	1	30		DFEFRN
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)NC(=O)C[C@@H]12	ZINC000005811783	181285652	/nfs/dbraw/zinc/28/56/52/181285652.db2.gz	GPOVAOHLINYWJX-MUAMBBPCSA-N	0	0	315.413	2.771	1	30		DFEFRN
COC1=CC(=O)c2c(c(COc3ccccc3)c(C)n2C)C1=O	ZINC000006469947	181343048	/nfs/dbraw/zinc/34/30/48/181343048.db2.gz	JRPJCFILHCLEJI-UHFFFAOYSA-N	0	0	311.337	2.822	1	30	in-vivo	DFEFRN
CCCCC#C[C@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	ZINC000013783148	181895874	/nfs/dbraw/zinc/89/58/74/181895874.db2.gz	YAQZTGRPZRYSJL-YTQUADARSA-N	0	0	316.397	2.952	1	30		DFEFRN
Cc1cc(C2N=NC(=S)N2N=Cc2ccc(C)s2)n[nH]1	ZINC000015987697	182027619	/nfs/dbraw/zinc/02/76/19/182027619.db2.gz	BEWBQJJGUXRXEE-MLPAPPSSSA-N	0	0	304.404	2.517	1	30		DFEFRN
N#Cc1sc2nc(N)c(C#N)c(-c3ccc(O)cc3)c2c1N	ZINC000020463011	182220901	/nfs/dbraw/zinc/22/09/01/182220901.db2.gz	WCZWIUAAWVCQOM-UHFFFAOYSA-N	0	0	307.338	2.577	2	30		DFEFRN
CCCCCOc1cccc(NC(=O)C(=O)OCC)c1C#N	ZINC000027849692	182493136	/nfs/dbraw/zinc/49/31/36/182493136.db2.gz	AIMFTQFKKFKSGA-UHFFFAOYSA-N	0	0	304.346	2.629	1	30		DFEFRN
CC(=CCOc1ccc2ccc(=O)oc2c1)C1=CC(=O)[C@@H](C)O1	ZINC000100857191	193805739	/nfs/dbraw/zinc/80/57/39/193805739.db2.gz	AWPVMZGWBNUGSJ-YTRUQHMWSA-N	0	0	312.321	2.990	1	30		DFEFRN
N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)NC(=O)[C@H]12	ZINC000040380179	183058843	/nfs/dbraw/zinc/05/88/43/183058843.db2.gz	YRRCMEODHNPXDE-BHEGOAEISA-N	0	0	300.317	2.684	1	30		DFEFRN
C[C@@]12CCCN1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O	ZINC000040584753	183105750	/nfs/dbraw/zinc/10/57/50/183105750.db2.gz	WKJVAAQCWXUFGP-AWEZNQCLSA-N	0	0	323.274	2.898	1	30		DFEFRN
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1	ZINC000040872529	183145266	/nfs/dbraw/zinc/14/52/66/183145266.db2.gz	CHDDYPARQRCBSM-WGMGUUHVSA-N	0	0	324.417	2.615	1	30		DFEFRN
CC(C)c1ccc(NN=C2c3cc(O)c(O)cc3NC2=O)cc1	ZINC000066065954	184386473	/nfs/dbraw/zinc/38/64/73/184386473.db2.gz	SDFQWIGNQUOLBW-UHFFFAOYSA-N	0	0	311.341	2.990	1	30		DFEFRN
O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCC1	ZINC000003330469	331479770	/nfs/dbraw/zinc/47/97/70/331479770.db2.gz	IHDINPZQFAOJIV-GIJQJNRQSA-N	0	0	312.316	2.697	3	30		DFEFRN
C[C@@]12O[C@@H]1[C@@]13C[C@@H]2CC[C@@H]1[C@]1(C)[C@@H](CC3)C(C)(C)C(=O)O[C@@H]1O	ZINC000100782171	571836997	/nfs/dbraw/zinc/83/69/97/571836997.db2.gz	JEZFFKVMFCDTRK-MMMKOZEJSA-N	0	0	320.429	2.878	1	30	endogenous,in-man	DFEFRN
N#Cc1ccc(CNC(=O)Nc2ccc3nnsc3c2)cc1	ZINC000095582009	185381070	/nfs/dbraw/zinc/38/10/70/185381070.db2.gz	IXDCMCYBIRXYCO-UHFFFAOYSA-N	0	0	309.354	2.885	1	30		DFEFRN
NC1=CC(=O)c2ccc(-c3cccc4cccnc43)nc2C1=O	ZINC000103125245	185433430	/nfs/dbraw/zinc/43/34/30/185433430.db2.gz	JGEOVQNJWPEBNR-UHFFFAOYSA-N	0	0	301.305	2.518	1	30		DFEFRN
CN(C)C(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1	ZINC000072116692	191038271	/nfs/dbraw/zinc/03/82/71/191038271.db2.gz	VCRYRFBXLOXMAL-NBVRZTHBSA-N	0	0	318.833	2.924	1	30		DFEFRN
Cc1nccn1/C(=N\O)c1ccc(C)nc1OCC(F)(F)F	ZINC000072182405	191072001	/nfs/dbraw/zinc/07/20/01/191072001.db2.gz	VSBUUWCRRVGOPS-ODLFYWEKSA-N	0	0	314.267	2.520	1	30		DFEFRN
COC(=O)c1c(O)c2ccccc2c2c1[C@@H]1O[C@@H]1C(C)(C)O2	ZINC000059586495	290908411	/nfs/dbraw/zinc/90/84/11/290908411.db2.gz	LPJABIWTUZMHHA-GJZGRUSLSA-N	0	0	300.310	2.943	1	30	biogenic,in-vitro	DFEFRN
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)C[C@@H]2O	ZINC000097975054	398670896	/nfs/dbraw/zinc/67/08/96/398670896.db2.gz	KYGUQDTWUBBBSD-RHSUQVCWSA-N	0	0	304.430	2.850	2	30		DFEFRN
COc1cccc([C@H]2NC(=O)N=C3c4ccccc4C(=O)C32)c1	ZINC000073168921	191288383	/nfs/dbraw/zinc/28/83/83/191288383.db2.gz	UBPCAFJGUWNEMN-OAHLLOKOSA-N	0	0	306.321	2.657	1	30		DFEFRN
C#CCOc1ccc(CCNc2ncnc3ccc(N)cc32)cc1	ZINC000003629222	181042897	/nfs/dbraw/zinc/04/28/97/181042897.db2.gz	YSZMMQFUXBYUBG-UHFFFAOYSA-N	0	0	318.380	2.879	1	30		DFEFRN
COc1ccc2cc(/C(C)=N/O)cc(CCNC(C)=O)c2c1	ZINC000073197731	191292027	/nfs/dbraw/zinc/29/20/27/191292027.db2.gz	YMDNBTJXUUGBAB-YBFXNURJSA-N	0	0	300.358	2.725	1	30		DFEFRN
Cc1ccc(S(=O)(=O)N/N=C2\[C@H]3C[C@@H]4C[C@@H](C[C@H]24)C3)cc1	ZINC000073390269	191311480	/nfs/dbraw/zinc/31/14/80/191311480.db2.gz	DJQRNONZIDNZMM-CKXAWRPWSA-N	0	0	304.415	2.695	1	30		DFEFRN
O=C([O-])[C@H](CS)[NH2+]Cc1c2ccccc2nc2ccccc21	ZINC000005497602	181249881	/nfs/dbraw/zinc/24/98/81/181249881.db2.gz	MLJHHZSNUIJOAR-INIZCTEOSA-N	0	0	312.394	2.861	1	30		DFEFRN
CCN1c2ncc(CCC#N)cc2C(=O)N(C)c2cccnc21	ZINC000005842214	181288416	/nfs/dbraw/zinc/28/84/16/181288416.db2.gz	VBJZVMYVUMEGLS-UHFFFAOYSA-N	0	0	307.357	2.681	1	30		DFEFRN
CCOc1ccc(NC2=CC(=O)c3ncsc3C2=O)cc1	ZINC000005845274	181289045	/nfs/dbraw/zinc/28/90/45/181289045.db2.gz	UUDQXXZTARRDPA-UHFFFAOYSA-N	0	0	300.339	2.917	1	30		DFEFRN
N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(N)cc1	ZINC000013680798	181878305	/nfs/dbraw/zinc/87/83/05/181878305.db2.gz	SBZZSJRYKCJHMA-SWLSCSKDSA-N	0	0	303.431	2.807	1	30		DFEFRN
CC[C@@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C	ZINC000014967225	181979287	/nfs/dbraw/zinc/97/92/87/181979287.db2.gz	GHMFVPOVQMEIHB-OSAQELSMSA-N	0	0	319.792	2.674	1	30		DFEFRN
CCOC(=O)[C@@H]1C(=O)C=C(N2CCCC2)C[C@@H]1c1ccccc1	ZINC000040420242	183064651	/nfs/dbraw/zinc/06/46/51/183064651.db2.gz	ICWJCHBOLDYCLJ-AEFFLSMTSA-N	0	0	313.397	2.902	1	30		DFEFRN
CC(=O)[C@@H](Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1	ZINC000040466573	183072459	/nfs/dbraw/zinc/07/24/59/183072459.db2.gz	GNOMIQUSXOTDFM-QGZVFWFLSA-N	0	0	318.394	2.901	1	30		DFEFRN
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cn2)C[C@@H]1C	ZINC000040872832	183145089	/nfs/dbraw/zinc/14/50/89/183145089.db2.gz	MBSGLTDLXRVGJU-LKFCYVNXSA-N	0	0	308.765	2.819	1	30		DFEFRN
CCC(=O)[C@](O)(CC)[C@]1(C=O)C=CC(Br)=CC1	ZINC000086863188	332025712	/nfs/dbraw/zinc/02/57/12/332025712.db2.gz	BEUXAPWLHWMSOJ-CHWSQXEVSA-N	0	0	301.180	2.531	2	30		DFEFRN
CN1C(=N)N[C@](C)(c2ccc(-c3cccc(C#N)c3)s2)CC1=O	ZINC000095573102	185380379	/nfs/dbraw/zinc/38/03/79/185380379.db2.gz	DVRHLQBEXRCOIC-KRWDZBQOSA-N	0	0	324.409	2.888	1	30		DFEFRN
Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1	ZINC000095580107	185381145	/nfs/dbraw/zinc/38/11/45/185381145.db2.gz	MXPXAYWSPXSFCZ-UHFFFAOYSA-N	0	0	308.389	2.772	1	30		DFEFRN
CCOC(=O)c1sc(N=NC(C)c2cccnc2)nc1C	ZINC000096937533	185392952	/nfs/dbraw/zinc/39/29/52/185392952.db2.gz	OEPJZLZXEYSGNE-RQZCQDPDSA-N	0	0	304.375	2.859	1	30		DFEFRN
C[C@@H](NC1=CC(=O)c2cccnc2C1=O)[C@@H](O)c1ccccc1	ZINC000169341880	197744222	/nfs/dbraw/zinc/74/42/22/197744222.db2.gz	LIMIJZWHZNGVBU-IGPOAKBCSA-N	0	0	308.337	2.740	1	30		DFEFRN
COC(=O)[C@@]12C=CC(=O)C(=O)C1CC(CC/C=C(\C)CO)=CC2	ZINC000103237178	185440180	/nfs/dbraw/zinc/44/01/80/185440180.db2.gz	DYWUBCAAXVGGJK-AJOBCWHBSA-N	0	0	318.369	2.536	1	30		DFEFRN
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000306122764	398507368	/nfs/dbraw/zinc/50/73/68/398507368.db2.gz	YQDZGFAYWGWSJK-AWCPPTIMSA-N	0	0	304.430	2.850	2	30		DFEFRN
COCCN/C(=N\O)c1cccnc1Oc1c(F)cccc1F	ZINC000072100835	191036717	/nfs/dbraw/zinc/03/67/17/191036717.db2.gz	OSGWSLLGCZUHNV-UHFFFAOYSA-N	0	0	323.299	2.524	1	30		DFEFRN
COc1ccc(C(/C=C/c2ccccc2)=N\NC(N)=S)cc1	ZINC000072118469	191039172	/nfs/dbraw/zinc/03/91/72/191039172.db2.gz	ZRLIMAZFTOPXOJ-XXDOOMIPSA-N	0	0	311.410	2.946	1	30		DFEFRN
CNC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1	ZINC000072117136	191039184	/nfs/dbraw/zinc/03/91/84/191039184.db2.gz	IGLQJGMLTDABQN-QGOAFFKASA-N	0	0	304.806	2.581	1	30		DFEFRN
CCC[C@H](/C=C/c1ccccc1)n1cc(/C=C/C(=O)NO)nn1	ZINC000072177415	191071112	/nfs/dbraw/zinc/07/11/12/191071112.db2.gz	DCUZGNHQKDZHTL-ZFTUXJPWSA-N	0	0	312.373	2.851	1	30		DFEFRN
Cc1ccc2nc(NC(=O)CCCCC(=O)NO)sc2c1	ZINC000073155937	191285654	/nfs/dbraw/zinc/28/56/54/191285654.db2.gz	KRSJOUNCOKPLRQ-UHFFFAOYSA-N	0	0	307.375	2.609	1	30		DFEFRN
C#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O	ZINC000004168711	181080806	/nfs/dbraw/zinc/08/08/06/181080806.db2.gz	OJGUZTUXRCCJHJ-UHFFFAOYSA-N	0	0	301.777	2.770	3	30		DFEFRN
C=C(C)c1ccc(C(C)(C)NC(=O)N2CCN(C)CC2)cc1	ZINC000004340143	181099747	/nfs/dbraw/zinc/09/97/47/181099747.db2.gz	XPQFWWZZFUCNDL-UHFFFAOYSA-N	0	0	301.434	2.912	3	30		DFEFRN
O=C(NO)[C@@H]1CSCN1Cc1ccc(-c2ccccc2)cc1	ZINC000073296035	191301639	/nfs/dbraw/zinc/30/16/39/191301639.db2.gz	HMENVOZJJJXNDF-INIZCTEOSA-N	0	0	314.410	2.734	1	30		DFEFRN
C=C[C@@H]([C@H](O)c1ccc(N(C)C)cc1)n1nnc2ccccc21	ZINC000005586429	181260259	/nfs/dbraw/zinc/26/02/59/181260259.db2.gz	ACJPIXIYWHTMQI-FUHWJXTLSA-N	0	0	308.385	2.958	2	30		DFEFRN
CCC[C@@H](C(=O)[N-]S(=O)(=O)c1ccccc1)[n+]1ccccc1	ZINC000005924043	181296540	/nfs/dbraw/zinc/29/65/40/181296540.db2.gz	GXSRIBBKVKZFDZ-HNNXBMFYSA-O	0	0	319.406	2.661	1	30		DFEFRN
COc1ccc([C@@H]2[C@H](C)[C@H]3C(=O)C(OC)=CC(=O)[C@]32C)cc1	ZINC000006481961	181344163	/nfs/dbraw/zinc/34/41/63/181344163.db2.gz	OJLYVQNVJQRDST-ORTWKNBUSA-N	0	0	300.354	2.733	1	30		DFEFRN
CN1[C@@H]2CC[C@H]1/C(=C\c1cccnc1)C(=O)/C2=C/c1cccnc1	ZINC000008548327	181563144	/nfs/dbraw/zinc/56/31/44/181563144.db2.gz	GZYDXLNQYNGTGS-ONAZGQNHSA-N	0	0	317.392	2.989	1	30		DFEFRN
CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CO1	ZINC000008860618	181588397	/nfs/dbraw/zinc/58/83/97/181588397.db2.gz	HUCGUDGQYHGRBC-QGZVFWFLSA-N	0	0	304.342	2.765	3	30		DFEFRN
COC[C@H](C)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1	ZINC000040424844	183065326	/nfs/dbraw/zinc/06/53/26/183065326.db2.gz	QFRGWKAILYTQFP-LBPRGKRZSA-N	0	0	307.357	2.715	1	30		DFEFRN
NC(=S)N/N=C1/CC[C@@H](c2ccc(Br)cc2)C1	ZINC000040567031	183103752	/nfs/dbraw/zinc/10/37/52/183103752.db2.gz	VGFMWYRWJOVGTP-BJPKCCCNSA-N	0	0	312.236	2.906	1	30		DFEFRN
C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000254135279	257104888	/nfs/dbraw/zinc/10/48/88/257104888.db2.gz	YQDZGFAYWGWSJK-VQIGFPRMSA-N	0	0	304.430	2.850	3	30		DFEFRN
CCC(=O)[C@](O)(CC)[C@]1(C=O)C=CC=C(Br)C1	ZINC000086862923	281971508	/nfs/dbraw/zinc/97/15/08/281971508.db2.gz	FVTWPSNIPAVUOL-CHWSQXEVSA-N	0	0	301.180	2.531	2	30		DFEFRN
C[C@H]1c2ccccc2C[C@H]1C(=O)NCCCCCCC(=O)NO	ZINC000013490047	581099281	/nfs/dbraw/zinc/09/92/81/581099281.db2.gz	YQUQVMVGXIACFA-XJKSGUPXSA-N	0	0	318.417	2.535	1	30		DFEFRN