smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCCO[C@H]1CCC[C@H]1CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000082149970	717135193	/nfs/dbraw/zinc/13/51/93/717135193.db2.gz	FYDGJEUNUCNLFQ-ZEQRLZLVSA-O	0	1	464.648	6.323	1	30		JKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@H]([C@H](O)CCCO)C1	ZINC000085544919	291554757	/nfs/dbraw/zinc/55/47/57/291554757.db2.gz	LPIKODFHNVVVLF-OTXNCFDJSA-N	0	1	471.726	5.258	1	30	biogenic,in-vitro	JKEFMN
CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)c(CCC(C)C)c1	ZINC000085596500	291575928	/nfs/dbraw/zinc/57/59/28/291575928.db2.gz	FDPPAANUPRKXHF-VAWYXSNFSA-N	0	1	466.622	5.679	1	30	biogenic,in-vitro	JKEFMN
CC(C)=CCC[C@]1(C)C=Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1	ZINC000014585792	560222496	/nfs/dbraw/zinc/22/24/96/560222496.db2.gz	SEHURCMYIALHJN-SZNWCZRISA-N	0	1	490.596	6.825	1	30	biogenic,in-vitro	JKEFMN
N#Cc1ccc(CN2CC3(C2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC3)cc1	ZINC000004238121	562932911	/nfs/dbraw/zinc/93/29/11/562932911.db2.gz	AIUPYOCSLXREEF-UHFFFAOYSA-N	0	1	481.440	5.334	1	30		JKEFMN
CCN(CC)c1nc(-c2ccccc2[O-])cc(-c2cccc(NC(=O)CC[NH+]3CCCCC3)c2)c1C#N	ZINC000013488197	562968180	/nfs/dbraw/zinc/96/81/80/562968180.db2.gz	HWZKQBMQYVBOQB-UHFFFAOYSA-N	0	1	497.643	5.654	1	30		JKEFMN
C=CCO[C@]12Cc3c4ccccc4n(CC=C)c3[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC=C)CC[C@]532	ZINC000013492432	562969757	/nfs/dbraw/zinc/96/97/57/562969757.db2.gz	DYCDSWMCIYIVMM-CBZTZNMZSA-N	0	1	480.608	5.218	1	30		JKEFMN
N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1	ZINC000013648110	562980871	/nfs/dbraw/zinc/98/08/71/562980871.db2.gz	FRBQAYOFCSWUEW-RUZDIDTESA-N	0	1	495.410	5.637	1	30		JKEFMN
COc1cc(C)c(O)c(CCC(C)=CC(=O)C=C(C)CCC[C@H](C)[C@@H](O)C(=O)C=C(C)C)c1	ZINC000014448894	563005883	/nfs/dbraw/zinc/00/58/83/563005883.db2.gz	HTVAGPUQOOAAEN-SBLYCKDUSA-N	0	1	456.623	5.806	1	30		JKEFMN
N#Cc1cnc(-c2ccc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)c1	ZINC000014957962	563007944	/nfs/dbraw/zinc/00/79/44/563007944.db2.gz	GAUFULRKDWCITD-UHFFFAOYSA-N	0	1	485.591	5.767	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(OC)cc3)c2)C[C@H]1C	ZINC000022444805	563016849	/nfs/dbraw/zinc/01/68/49/563016849.db2.gz	UCOUBEKFLMCGHT-DUELTEGESA-N	0	1	499.655	5.347	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCc4ccccc43)c2)C[C@H]1C	ZINC000022928121	563018188	/nfs/dbraw/zinc/01/81/88/563018188.db2.gz	UEFMACCUGPTCBK-ULPIOCOXSA-N	0	1	495.667	5.655	1	30		JKEFMN
N#Cc1ccc(Cn2cncc2CNCc2ccc(C#N)c(-c3cccc4ccccc43)c2)cc1	ZINC000028388855	563063395	/nfs/dbraw/zinc/06/33/95/563063395.db2.gz	SSDLNWPTNYTTQB-UHFFFAOYSA-N	0	1	453.549	5.785	1	30		JKEFMN
CO[C@]1(C#CC(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CN2CCC1CC2	ZINC000028566698	563069748	/nfs/dbraw/zinc/06/97/48/563069748.db2.gz	LTTDHGFPRZVXKM-JOCHJYFZSA-N	0	1	483.452	5.074	1	30		JKEFMN
CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1	ZINC000034803572	563116304	/nfs/dbraw/zinc/11/63/04/563116304.db2.gz	MHFJUFIUSZWBKP-KTKRTIGZSA-N	0	1	486.613	7.633	1	30		JKEFMN
CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000036175938	563123226	/nfs/dbraw/zinc/12/32/26/563123226.db2.gz	NZECISUDKBBTDE-JOCHJYFZSA-O	0	1	465.636	5.422	1	30		JKEFMN
CCCCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@](=O)([O-])O)cc1OC	ZINC000036178318	563123409	/nfs/dbraw/zinc/12/34/09/563123409.db2.gz	WTJGTMFQALCKRT-UHFFFAOYSA-N	0	1	494.407	5.635	1	30		JKEFMN
CCCCCCCCCCCCC(C)(C)OC(=O)N=C(O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349743	563126601	/nfs/dbraw/zinc/12/66/01/563126601.db2.gz	CIGVFIBNYUPANL-UHFFFAOYSA-N	0	1	474.730	9.281	1	30		JKEFMN
CCCCCCCCCCCCCCCCS(=O)(=O)Nc1c(OC)cc(OC)cc1OC	ZINC000036349668	563126607	/nfs/dbraw/zinc/12/66/07/563126607.db2.gz	QTMFOMVLXBBRKW-UHFFFAOYSA-N	0	1	471.704	6.935	1	30		JKEFMN
CCCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142628	563131478	/nfs/dbraw/zinc/13/14/78/563131478.db2.gz	RMHXCEHCZLOYMR-HRNYAPDYSA-N	0	1	477.565	5.103	1	30		JKEFMN
C/C(=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1	ZINC000038803371	563135552	/nfs/dbraw/zinc/13/55/52/563135552.db2.gz	YKTQNXNBVRMYNF-VFZUQKNSSA-N	0	1	486.520	5.151	1	30		JKEFMN
CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1sccc1OCc1ccccc1	ZINC000040395136	563139000	/nfs/dbraw/zinc/13/90/00/563139000.db2.gz	OGNDAUXAYVQJGS-AREMUKBSSA-N	0	1	488.609	6.196	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCOCC1	ZINC000043012253	563164205	/nfs/dbraw/zinc/16/42/05/563164205.db2.gz	PEABVHKROOIOAP-UHFFFAOYSA-O	0	1	478.675	6.858	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OC1CC[N+]2(CCCC2)CC1	ZINC000043024319	563165371	/nfs/dbraw/zinc/16/53/71/563165371.db2.gz	JPJJLQSITIBTOK-UHFFFAOYSA-O	0	1	488.714	8.155	1	30		JKEFMN
C[C@H]1C(=NOCc2ccccc2)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1	ZINC000043059248	563165520	/nfs/dbraw/zinc/16/55/20/563165520.db2.gz	CFOOEEQPCBOZEZ-SLWLCGIFSA-N	0	1	453.413	7.224	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OC1CC[N+](CC)(CC)CC1	ZINC000043074001	563166531	/nfs/dbraw/zinc/16/65/31/563166531.db2.gz	KVJZPGHRWPGEBC-UHFFFAOYSA-O	0	1	490.730	8.401	1	30		JKEFMN
CCCCCCCCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O	ZINC000043409269	563169819	/nfs/dbraw/zinc/16/98/19/563169819.db2.gz	LOHMTFXZBCGSPI-RUZDIDTESA-O	0	1	494.674	6.629	1	30		JKEFMN
CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](O[P@](=O)([O-])OCC[N+](C)(C)C)O1	ZINC000043226702	563168943	/nfs/dbraw/zinc/16/89/43/563168943.db2.gz	NYCRPQCMEBWRGC-JWQCQUIFSA-O	0	1	494.674	6.787	1	30		JKEFMN
CCCCCCCCCOc1c2cc(OC)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[nH]n1	ZINC000043598708	563170615	/nfs/dbraw/zinc/17/06/15/563170615.db2.gz	UFGNCIJPKYWKPU-UHFFFAOYSA-N	0	1	476.581	5.534	1	30		JKEFMN
N#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)c1	ZINC000045231359	563181494	/nfs/dbraw/zinc/18/14/94/563181494.db2.gz	UZVQAXRMTPVPHB-UHFFFAOYSA-N	0	1	497.480	7.431	1	30		JKEFMN
CCc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(C#CC(C)(C)O)cc3c2c1	ZINC000045320082	563187907	/nfs/dbraw/zinc/18/79/07/563187907.db2.gz	CONHLHMUSRVNPA-UHFFFAOYSA-N	0	1	454.533	5.964	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CCCC	ZINC000049694918	563203216	/nfs/dbraw/zinc/20/32/16/563203216.db2.gz	ARVBLWRXDMMTTG-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)([O-])OCCCC	ZINC000049709254	563203247	/nfs/dbraw/zinc/20/32/47/563203247.db2.gz	NOVHMWJNOBPEHE-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCCCCC[C@H]1CO[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)C1	ZINC000043366045	717128955	/nfs/dbraw/zinc/12/89/55/717128955.db2.gz	BULKKOSENFUZCW-DNQXCXABSA-O	0	1	464.648	6.323	1	30		JKEFMN
CCCCCCCCCCCCOC[C@@H]1CCC[C@H]1O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000073197904	717134223	/nfs/dbraw/zinc/13/42/23/717134223.db2.gz	AJQPARHPGHWTEY-XZOQPEGZSA-O	0	1	450.621	5.932	1	30		JKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1C=C[C@@H]2[C@@H](C[C@H]3[C@H](Nc4ccccc4)CC[C@@H]23)C1	ZINC000085544790	291554383	/nfs/dbraw/zinc/55/43/83/291554383.db2.gz	CNKLVGKFSPBVRP-CPJYYXGYSA-N	0	1	484.728	6.476	1	30	biogenic,in-vitro	JKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@@H]([C@H]2C[C@@H](O)C=CO2)C1	ZINC000085544851	291554754	/nfs/dbraw/zinc/55/47/54/291554754.db2.gz	MMDICGMSGOWUDD-YJNMFFGWSA-N	0	1	467.694	5.398	1	30	biogenic,in-vitro	JKEFMN
S=c1[nH]nc(-c2cccc(Cl)c2)n1N=Cc1ccc(-c2ccccc2Br)o1	ZINC000012485512	526387408	/nfs/dbraw/zinc/38/74/08/526387408.db2.gz	JAFDXOAGWHBGFJ-JJFYIABZSA-N	0	1	459.756	6.166	1	30		JKEFMN
CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1	ZINC000014585794	560222561	/nfs/dbraw/zinc/22/25/61/560222561.db2.gz	SEHURCMYIALHJN-NEUDONKMSA-N	0	1	490.596	6.825	1	30	in-vitro	JKEFMN
CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cc(-c3c(C)cc(C)cc3C)no1)C2	ZINC000003965441	562931225	/nfs/dbraw/zinc/93/12/25/562931225.db2.gz	JLMGXXOJWVMRFD-JZRQUBEPSA-N	0	1	488.676	6.689	3	30		JKEFMN
N#Cc1cnc2c(Br)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000014977435	563010617	/nfs/dbraw/zinc/01/06/17/563010617.db2.gz	KEZDJRADZYWSSG-UHFFFAOYSA-N	0	1	472.709	5.135	1	30		JKEFMN
C=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000023360870	563020291	/nfs/dbraw/zinc/02/02/91/563020291.db2.gz	AEKDVQNDZQYMPK-UHFFFAOYSA-N	0	1	462.584	5.487	1	30		JKEFMN
CC(C)c1ccccc1SC1=C([O-])C[C@](CCCC(=O)N2CC[NH2+]CC2)(c2ccccc2)OC1=O	ZINC000027855790	563051975	/nfs/dbraw/zinc/05/19/75/563051975.db2.gz	KJQYXYWDDCUFQN-MUUNZHRXSA-N	0	1	494.657	5.116	1	30		JKEFMN
Cc1c(NS(=O)(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12	ZINC000028569467	563070477	/nfs/dbraw/zinc/07/04/77/563070477.db2.gz	VEFTXSASUDPXTQ-UHFFFAOYSA-N	0	1	495.564	5.851	1	30		JKEFMN
CC(C)=CCc1c(C)c2c3c(c1O)C(=O)C1=C(C4C=CC(C)(C)O[C@@H]4CC1=O)[C@]31O[C@H](C2)C(C)(C)O1	ZINC000028637952	563071971	/nfs/dbraw/zinc/07/19/71/563071971.db2.gz	XBJUOMGRRJXLNS-WWZQVFMDSA-N	0	1	490.596	5.410	1	30		JKEFMN
CC(C)=CCc1c(C)c2c3c(c1O)C(=O)C1=C(C4C=CC(C)(C)O[C@@H]4CC1=O)[C@]31O[C@H](C2)C(C)(C)O1	ZINC000028637957	563071987	/nfs/dbraw/zinc/07/19/87/563071987.db2.gz	XBJUOMGRRJXLNS-NCLPNAMWSA-N	0	1	490.596	5.410	1	30		JKEFMN
N=C(Nc1ccc2nc(NC3CCN(Cc4ccc(F)cc4)CC3)sc2c1)c1cccs1	ZINC000028818926	563080296	/nfs/dbraw/zinc/08/02/96/563080296.db2.gz	LLCLIFTYTYSUOO-UHFFFAOYSA-N	0	1	465.623	5.610	1	30		JKEFMN
COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)c2cc(-c3cccc(C#N)c3)oc21	ZINC000028878004	563084561	/nfs/dbraw/zinc/08/45/61/563084561.db2.gz	UZCLTQVKERFKSX-UHFFFAOYSA-N	0	1	454.526	5.556	1	30		JKEFMN
COc1cc(Nc2c(C#N)cnc3ccc(C#CCCN4CCN(C)CC4)cc32)c(Cl)cc1Cl	ZINC000028888067	563085007	/nfs/dbraw/zinc/08/50/07/563085007.db2.gz	LRMUPDPLSIZCKY-UHFFFAOYSA-N	0	1	494.426	5.154	1	30		JKEFMN
CN1CCN(Cc2cccc(-c3cc4c(ncc(C#N)c4Nc4ccc5[nH]ccc5c4)s3)c2)CC1	ZINC000029046446	563092515	/nfs/dbraw/zinc/09/25/15/563092515.db2.gz	UZHOUJWDVUELSD-UHFFFAOYSA-N	0	1	478.625	5.807	1	30		JKEFMN
CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2ccc(Cl)cc2Cl)[nH]1	ZINC000034803577	563116320	/nfs/dbraw/zinc/11/63/20/563116320.db2.gz	FNKQYOWWLDKXGX-KTKRTIGZSA-N	0	1	465.509	9.124	1	30		JKEFMN
CCCCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000036184776	563123768	/nfs/dbraw/zinc/12/37/68/563123768.db2.gz	VAHQCKXISVLNMH-UHFFFAOYSA-N	0	1	484.481	5.618	1	30		JKEFMN
CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142642	563131427	/nfs/dbraw/zinc/13/14/27/563131427.db2.gz	YBNVSQIAVPPCOR-JOCHJYFZSA-N	0	1	465.554	5.094	1	30		JKEFMN
CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142641	563131468	/nfs/dbraw/zinc/13/14/68/563131468.db2.gz	YBNVSQIAVPPCOR-QFIPXVFZSA-N	0	1	465.554	5.094	1	30		JKEFMN
CCCCCCCCCCCCCCCCSCCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000038143158	563131570	/nfs/dbraw/zinc/13/15/70/563131570.db2.gz	QMZUWVWTSXKAJU-UHFFFAOYSA-O	0	1	468.705	7.041	1	30		JKEFMN
N#Cc1cccc(C#N)c1-c1nc2c([nH]1)c1ccc(Cl)cc1c1cc(C#Cc3cccnc3)ccc21	ZINC000038270085	563133662	/nfs/dbraw/zinc/13/36/62/563133662.db2.gz	NTQHKIXOPZVMOR-UHFFFAOYSA-N	0	1	479.930	6.728	1	30		JKEFMN
C[C@H]1C(=NOCc2ccccc2)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	ZINC000043059252	563165550	/nfs/dbraw/zinc/16/55/50/563165550.db2.gz	CFOOEEQPCBOZEZ-PERMLSPLSA-N	0	1	453.413	7.224	1	30		JKEFMN
CCCCCCCCCCCCCCCCC[C@@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000043073629	563166505	/nfs/dbraw/zinc/16/65/05/563166505.db2.gz	AFGLHRKJJUWCHC-XMMPIXPASA-O	0	1	450.665	7.476	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCSCC1	ZINC000043119393	563167282	/nfs/dbraw/zinc/16/72/82/563167282.db2.gz	YYSNWWSYWJWZJD-UHFFFAOYSA-O	0	1	494.743	7.575	1	30		JKEFMN
CC(C)(O)Cc1ccc2c3nc(-c4c(C#N)cccc4C#N)[nH]c3c3ccc(OCC4CC4)cc3c2c1	ZINC000043153508	563168025	/nfs/dbraw/zinc/16/80/25/563168025.db2.gz	IJUAGNSOAHCCCO-UHFFFAOYSA-N	0	1	486.575	6.382	1	30		JKEFMN
CC(C)(O)Cc1ccc2c3nc(-c4c(C#N)cccc4C#N)[nH]c3c3ccc(Cl)cc3c2c1	ZINC000043153507	563168051	/nfs/dbraw/zinc/16/80/51/563168051.db2.gz	SVWQBJSDNUCEFS-UHFFFAOYSA-N	0	1	450.929	6.246	1	30		JKEFMN
CCCCCCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000043274130	563169082	/nfs/dbraw/zinc/16/90/82/563169082.db2.gz	HUOWWONZENTRDG-HSZRJFAPSA-O	0	1	452.637	6.323	1	30		JKEFMN
CCCCCCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000043274128	563169110	/nfs/dbraw/zinc/16/91/10/563169110.db2.gz	HUOWWONZENTRDG-QHCPKHFHSA-O	0	1	452.637	6.323	1	30		JKEFMN
CCCCCCCCCCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000043278814	563169167	/nfs/dbraw/zinc/16/91/67/563169167.db2.gz	GZJZZGHWJSYKAY-SANMLTNESA-O	0	1	494.718	7.493	1	30		JKEFMN
CCCCCCCCCCCCCCCCCC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000043278693	563169191	/nfs/dbraw/zinc/16/91/91/563169191.db2.gz	AZPNCUVSLXZHIF-RUZDIDTESA-O	0	1	480.691	6.839	1	30		JKEFMN
CCCCCCCCCCCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O	ZINC000043409267	563169830	/nfs/dbraw/zinc/16/98/30/563169830.db2.gz	LOHMTFXZBCGSPI-VWLOTQADSA-O	0	1	494.674	6.629	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])O[C@@H]1CCCC[C@H]1[N+](C)(C)C	ZINC000043628332	563170815	/nfs/dbraw/zinc/17/08/15/563170815.db2.gz	LVFNVDSAUBJRSV-JWQCQUIFSA-O	0	1	462.676	7.619	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CCN(C)CC3)ccc2s1	ZINC000045255180	563182523	/nfs/dbraw/zinc/18/25/23/563182523.db2.gz	MKCCHIFQLCHEBR-UHFFFAOYSA-N	0	1	492.652	6.116	1	30		JKEFMN
N#Cc1ccc(N2CCN(Cc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)CC2)nc1	ZINC000045301603	563185910	/nfs/dbraw/zinc/18/59/10/563185910.db2.gz	PIPONYAOPSGBQJ-UHFFFAOYSA-N	0	1	470.580	5.486	1	30		JKEFMN
N#Cc1ccc2[nH]cc(CC[C@@H]3CCCCN3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1	ZINC000045338040	563190704	/nfs/dbraw/zinc/19/07/04/563190704.db2.gz	AIFUFFXTSMKGKG-NRFANRHFSA-N	0	1	479.468	7.064	1	30		JKEFMN
O=C(NCCCCCC/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1O	ZINC000045350862	563191746	/nfs/dbraw/zinc/19/17/46/563191746.db2.gz	GPSMLBVXSMDRGK-YDZHTSKRSA-N	0	1	498.215	5.032	1	30		JKEFMN
N#Cc1cnc2ccc(/C=C/CCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1Cl	ZINC000049111246	563202264	/nfs/dbraw/zinc/20/22/64/563202264.db2.gz	XGXAHJYFPLRPHZ-HNQUOIGGSA-N	0	1	453.373	5.892	1	30		JKEFMN
COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCOCC4)ccc32)c(Cl)cc1Cl	ZINC000049115394	563202798	/nfs/dbraw/zinc/20/27/98/563202798.db2.gz	SVAFKXHQTWXBPF-DUXPYHPUSA-N	0	1	483.399	5.901	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)([O-])OCC	ZINC000049694387	563203137	/nfs/dbraw/zinc/20/31/37/563203137.db2.gz	ZHUYCOKIIUPYFQ-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCCC1	ZINC000049694382	563203177	/nfs/dbraw/zinc/20/31/77/563203177.db2.gz	WFHAJJVSOHFSNM-UHFFFAOYSA-O	0	1	462.676	7.622	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCC(O)CC2)cn1	ZINC000049784937	563203721	/nfs/dbraw/zinc/20/37/21/563203721.db2.gz	UYICUHDKBPIZCB-HWKANZROSA-N	0	1	464.573	5.009	1	30		JKEFMN
CC(C=CC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C)=C/C=C/C(C)(C)O	ZINC000049878427	563204573	/nfs/dbraw/zinc/20/45/73/563204573.db2.gz	BTJFRFDIAUJHFQ-QTLNWOSASA-N	0	1	468.678	5.894	1	30		JKEFMN
COc1ccc2[nH]cc(CN=Nc3cc(C(F)(F)F)nc4c3cccc4C(F)(F)F)c2c1	ZINC000058511466	563206796	/nfs/dbraw/zinc/20/67/96/563206796.db2.gz	LKTVUZJXMLREGO-VYVUJPJFSA-N	0	1	452.358	6.208	1	30		JKEFMN
CCCCCCCCCCCCCCCC(O)=CC(=O)CCCCC[C@H](O)CCCCCCC	ZINC000085857540	571790181	/nfs/dbraw/zinc/79/01/81/571790181.db2.gz	RQAJGXOXTHUITK-GDLZYMKVSA-N	0	1	480.818	9.668	1	30	endogenous,in-man	JKEFMN
CCCCCCCCCCCCO[C@@H]1CCC[C@H]1CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000082154950	717135352	/nfs/dbraw/zinc/13/53/52/717135352.db2.gz	FJMWCRHTCJXPTD-XZOQPEGZSA-O	0	1	450.621	5.932	1	30		JKEFMN
CCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCC	ZINC000102189627	717145514	/nfs/dbraw/zinc/14/55/14/717145514.db2.gz	QUDTTWVDTZBUFG-JOCHJYFZSA-O	0	1	454.609	5.169	1	30		JKEFMN
C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3OC)oc12	ZINC000033832981	291553370	/nfs/dbraw/zinc/55/33/70/291553370.db2.gz	ZAIBANKMNGFRNX-MRXNPFEDSA-N	0	1	468.546	5.174	1	30	biogenic,in-vitro	JKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2C[C@@H](CNc3ccccc3)C[C@H]2C1	ZINC000085544829	291554371	/nfs/dbraw/zinc/55/43/71/291554371.db2.gz	DVZONIULOLVFTB-UBGYOMGMSA-N	0	1	458.690	6.088	1	30	biogenic,in-vitro	JKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@H]([C@H]2C[C@@H](O)C=CO2)C1	ZINC000085544854	291554748	/nfs/dbraw/zinc/55/47/48/291554748.db2.gz	GOVVAPGKZTZZHX-ASWNIFBLSA-N	0	1	481.721	5.788	1	30	biogenic,in-vitro	JKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CC[C@@H]2C=C[C@@H]3[C@@H](O)C=CO[C@H]3[C@@H]2C1	ZINC000085544821	291554760	/nfs/dbraw/zinc/55/47/60/291554760.db2.gz	GGWOUEMDZZJXHS-MOXAWPCSSA-N	0	1	491.716	5.420	1	30	biogenic,in-vitro	JKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2(CC[C@@H]1CC[C@H](CNc2ccccc2)C1)[C@@H](N)C=O	ZINC000085544896	560070582	/nfs/dbraw/zinc/07/05/82/560070582.db2.gz	MVOZQKFSJFXUCR-RQLLINMKSA-N	0	1	488.760	7.236	1	30	biogenic,in-vitro	JKEFMN
CC(C)=CCC/C(C)=C/Cc1c(O)c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1O)OC(C)(C)C=C2	ZINC000014585787	560222509	/nfs/dbraw/zinc/22/25/09/560222509.db2.gz	UQKMLMDVZLCOFZ-FSQSZTKOSA-N	0	1	474.597	7.119	1	30	biogenic,in-vitro	JKEFMN
CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)C2	ZINC000008035753	562938883	/nfs/dbraw/zinc/93/88/83/562938883.db2.gz	AHMKJQLBLGSMCL-HHFHIJBBSA-N	0	1	479.709	6.225	1	30		JKEFMN
COc1c(C)cc(O)cc1CCC(C)=CC(=O)C=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O	ZINC000013312682	562962037	/nfs/dbraw/zinc/96/20/37/562962037.db2.gz	SOAOSAITFDKYRN-YMDLEDLUSA-N	0	1	456.623	5.806	1	30		JKEFMN
COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc21	ZINC000013553246	562973283	/nfs/dbraw/zinc/97/32/83/562973283.db2.gz	DAUORZLLBDGUDH-AREMUKBSSA-N	0	1	460.577	5.253	1	30		JKEFMN
COc1ccc([C@@](C#N)(CC#CCNC(c2ccccc2)c2ccccc2)C(C)C)cc1OC	ZINC000013556959	562973883	/nfs/dbraw/zinc/97/38/83/562973883.db2.gz	QZCMTQPGVJTJNF-SSEXGKCCSA-N	0	1	452.598	5.894	1	30		JKEFMN
COc1ccc(/C=N/n2c(C)nc3c4ccccc4nc-3c2[O-])cc1C[N@@H+]1CCCC(C)(C)C1	ZINC000013638863	562980067	/nfs/dbraw/zinc/98/00/67/562980067.db2.gz	YLNOVHWOLCXPEK-RWPZCVJISA-N	0	1	457.578	5.063	1	30		JKEFMN
COc1ccc(/C=N/n2c(C)nc3c4ccccc4nc-3c2[O-])cc1C[N@H+]1CCCC(C)(C)C1	ZINC000013638863	562980069	/nfs/dbraw/zinc/98/00/69/562980069.db2.gz	YLNOVHWOLCXPEK-RWPZCVJISA-N	0	1	457.578	5.063	1	30		JKEFMN
Cc1ccc(CS(=O)(=O)CN=c2sc3ccccc3nc2CC(=O)c2ccc(Cl)cc2)cc1	ZINC000017224303	563013977	/nfs/dbraw/zinc/01/39/77/563013977.db2.gz	YSOGDNIGXBBXRZ-BUNZEZOSSA-N	0	1	497.041	5.904	1	30		JKEFMN
Cc1ccc(C(=O)C=C2Nc3ccccc3S/C2=N/CS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000018058619	563014439	/nfs/dbraw/zinc/01/44/39/563014439.db2.gz	PAZUALSEZPYNCI-INCSMEFSSA-N	0	1	462.596	5.418	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(F)cc3)c2)C[C@H]1C	ZINC000022444785	563016840	/nfs/dbraw/zinc/01/68/40/563016840.db2.gz	HDZFNUZTCRVTGO-UETOGOEVSA-N	0	1	487.619	5.478	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C	ZINC000022444780	563016859	/nfs/dbraw/zinc/01/68/59/563016859.db2.gz	LZXRQLIIMYJZDA-UETOGOEVSA-N	0	1	487.619	5.478	1	30	investigational	JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C	ZINC000022444790	563016918	/nfs/dbraw/zinc/01/69/18/563016918.db2.gz	FBSHJXXGQSOOEU-RLPNJSHFSA-N	0	1	469.629	5.339	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)Cc3ccccc3)c2)C[C@H]1C	ZINC000022928124	563018209	/nfs/dbraw/zinc/01/82/09/563018209.db2.gz	APSQTBDUIGGKRT-FSGGQHMVSA-N	0	1	483.656	5.334	1	30		JKEFMN
CC(=O)NCc1cccc(-c2csc(NC(=N)NCCC(c3ccccc3)c3ccccc3)n2)c1	ZINC000026977760	563038542	/nfs/dbraw/zinc/03/85/42/563038542.db2.gz	UXHLQQYLRMXFAT-UHFFFAOYSA-N	0	1	483.641	5.204	1	30		JKEFMN
CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(SC)c2Br)c1	ZINC000027424490	563043871	/nfs/dbraw/zinc/04/38/71/563043871.db2.gz	VJSCMXDRLPMYLS-UHFFFAOYSA-N	0	1	457.235	5.579	1	30		JKEFMN
CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(OC(F)(F)F)c2Br)c1	ZINC000027426371	563043951	/nfs/dbraw/zinc/04/39/51/563043951.db2.gz	FQJAOUQVUZJSNU-UHFFFAOYSA-N	0	1	495.137	5.755	1	30		JKEFMN
N#Cc1c(=O)[nH]c(-c2cc(Br)ccc2O)cc1-c1cc(-c2ccccc2)ccc1Cl	ZINC000028821569	563080770	/nfs/dbraw/zinc/08/07/70/563080770.db2.gz	MLWSADJBOPYABB-UHFFFAOYSA-N	0	1	477.745	6.369	1	30		JKEFMN
N=C(N)NC(O)=Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1ccc(C(F)(F)F)cc1	ZINC000029040049	563091319	/nfs/dbraw/zinc/09/13/19/563091319.db2.gz	AEKHBOVDIDFGLW-UHFFFAOYSA-N	0	1	492.501	5.220	1	30		JKEFMN
Cc1cc(F)ccc1[C@@H]1CNCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000033972839	563111488	/nfs/dbraw/zinc/11/14/88/563111488.db2.gz	MINXROHIKJGKPW-IBGZPJMESA-N	0	1	477.424	5.370	1	30		JKEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)n1	ZINC000035986190	563121755	/nfs/dbraw/zinc/12/17/55/563121755.db2.gz	DJXBOGHWDLVTJM-UHFFFAOYSA-N	0	1	452.562	5.270	1	30		JKEFMN
CCCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@](=O)([O-])O)cc1OC	ZINC000036178197	563123420	/nfs/dbraw/zinc/12/34/20/563123420.db2.gz	KUOMYSKEBPYIAO-UHFFFAOYSA-N	0	1	480.380	5.245	1	30		JKEFMN
CCCCCCCCCCCC[C@@H](C)OC(=O)N=C(O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349797	563126666	/nfs/dbraw/zinc/12/66/66/563126666.db2.gz	LEDQBNIMRCRVQS-HSZRJFAPSA-N	0	1	460.703	8.891	1	30		JKEFMN
CCCCCCCCCCCCCC[C@H](C)OC(=O)N=C(O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349815	563126700	/nfs/dbraw/zinc/12/67/00/563126700.db2.gz	GSIONEDHGBVMKD-VWLOTQADSA-N	0	1	488.757	9.671	1	30		JKEFMN
CCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142604	563131349	/nfs/dbraw/zinc/13/13/49/563131349.db2.gz	WZLAUXKXTLNMDW-OFYULWLWSA-N	0	1	461.566	5.267	1	30		JKEFMN
CCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142650	563131448	/nfs/dbraw/zinc/13/14/48/563131448.db2.gz	FOXMBBUVVFEBAX-XGAHLHMBSA-N	0	1	475.593	5.657	1	30		JKEFMN
CC(C)=CCC/C(C)=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c1O	ZINC000040846789	563149252	/nfs/dbraw/zinc/14/92/52/563149252.db2.gz	YSAADTLTARDXMX-PUMZSIOPSA-N	0	1	460.614	7.443	1	30		JKEFMN
C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1	ZINC000040878990	563152774	/nfs/dbraw/zinc/15/27/74/563152774.db2.gz	YKTQNXNBVRMYNF-YVMHTMGASA-N	0	1	486.520	5.151	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CC	ZINC000043012022	563164192	/nfs/dbraw/zinc/16/41/92/563164192.db2.gz	ZGFFGLRMPKYDQZ-UHFFFAOYSA-O	0	1	450.665	7.478	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C	ZINC000043064619	563165969	/nfs/dbraw/zinc/16/59/69/563165969.db2.gz	REDHARBTTKAGKU-ZVBBVAIHSA-O	0	1	488.714	8.151	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]12CCC(CC1)CC2	ZINC000043072062	563166321	/nfs/dbraw/zinc/16/63/21/563166321.db2.gz	UFLWGUIQAMWZSF-UHFFFAOYSA-O	0	1	460.660	7.232	1	30		JKEFMN
CCCCCCCCCCCCn1nnc([C@@H](C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1	ZINC000043273675	563169008	/nfs/dbraw/zinc/16/90/08/563169008.db2.gz	SXTOQJFHISQVRT-RUZDIDTESA-N	0	1	480.701	7.087	1	30		JKEFMN
CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2c(Cl)cccc2Cl)[nH]1	ZINC000043322404	563169515	/nfs/dbraw/zinc/16/95/15/563169515.db2.gz	AZZGCYDHUNRJRA-KTKRTIGZSA-N	0	1	465.509	9.124	1	30		JKEFMN
O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(OC(F)(F)F)cc1	ZINC000044323747	563172098	/nfs/dbraw/zinc/17/20/98/563172098.db2.gz	YFLSKYOIMHZIRS-UHFFFAOYSA-N	0	1	497.313	6.303	1	30		JKEFMN
N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)c3)CC2)nc1	ZINC000045196312	563177820	/nfs/dbraw/zinc/17/78/20/563177820.db2.gz	WBQXRICSNKSLQB-UHFFFAOYSA-N	0	1	470.580	5.486	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(OCCN2CCN(C)CC2)cc1	ZINC000045258531	563182949	/nfs/dbraw/zinc/18/29/49/563182949.db2.gz	JVSULVHQOCWQHQ-ZZXKWVIFSA-N	0	1	492.627	5.283	1	30		JKEFMN
N#Cc1cnc2cc(/C=C/CCN3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl	ZINC000049054301	563200387	/nfs/dbraw/zinc/20/03/87/563200387.db2.gz	ZBLVBVCAWDAQOR-HNQUOIGGSA-N	0	1	453.373	5.892	1	30		JKEFMN
CCCCCCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)([O-])OCCCCCC	ZINC000049694829	563203200	/nfs/dbraw/zinc/20/32/00/563203200.db2.gz	UJTOGWISPWWDQQ-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(Nc2ccncc2)c2ccccc12	ZINC000058538115	563207002	/nfs/dbraw/zinc/20/70/02/563207002.db2.gz	LZIAGZLGKVTFMX-UHFFFAOYSA-N	0	1	478.552	5.978	1	30		JKEFMN
O=C(Nc1cccc(Cl)c1)O/N=C(/[C@H](CN1CCOCC1)C1CCCCC1)C1CCCCC1	ZINC000058631222	563208513	/nfs/dbraw/zinc/20/85/13/563208513.db2.gz	KEUIDDLEADHUGQ-YVAKIUAWSA-N	0	1	476.061	6.354	1	30		JKEFMN
CC[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc21	ZINC000059686670	563209145	/nfs/dbraw/zinc/20/91/45/563209145.db2.gz	RFBHOAIOQDBIPO-VNGIZZMUSA-N	0	1	455.558	5.134	1	30		JKEFMN
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[NH3+]	ZINC000032839012	571744764	/nfs/dbraw/zinc/74/47/64/571744764.db2.gz	KIHAGWUUUHJRMS-JOCHJYFZSA-N	0	1	481.611	5.244	1	30	endogenous,in-man	JKEFMN
CCCCCCCCCCCCCCCC(=O)C=C(O)CCCCCCCC[C@H](O)CCCC	ZINC000085857533	571790085	/nfs/dbraw/zinc/79/00/85/571790085.db2.gz	BQZSEOUERJHFRS-GDLZYMKVSA-N	0	1	480.818	9.668	1	30	endogenous,in-man	JKEFMN
COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/[O-])O2)[C@@H]2C(C)=CC(C)(C)[NH2+][C@@H]2C=C1	ZINC000028823354	581100666	/nfs/dbraw/zinc/10/06/66/581100666.db2.gz	RHOQTWMGMQTAML-NMNXYMSPSA-N	0	1	474.532	5.418	1	30		JKEFMN
CCCCCCCCCCCCCC[C@H]1CO[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)C1	ZINC000043366049	717128830	/nfs/dbraw/zinc/12/88/30/717128830.db2.gz	BULKKOSENFUZCW-RPWUZVMVSA-O	0	1	464.648	6.323	1	30		JKEFMN
CCCCCCCCCCCCCCC[C@H]1OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1	ZINC000043598100	717129344	/nfs/dbraw/zinc/12/93/44/717129344.db2.gz	BNPIZQMQRQGCAL-ZEQRLZLVSA-O	0	1	480.647	6.049	1	30		JKEFMN
CCCCCCCCCCCCCOC[C@@H]1CCC[C@H]1O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000073197905	717134444	/nfs/dbraw/zinc/13/44/44/717134444.db2.gz	YVTIUELYQTXEGX-BJKOFHAPSA-O	0	1	464.648	6.323	1	30		JKEFMN
CCCCCCCCO[C@H](COC(=O)CCCCCC)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000102189169	717145519	/nfs/dbraw/zinc/14/55/19/717145519.db2.gz	NDLORRZUDRJBPC-JOCHJYFZSA-O	0	1	482.619	5.086	1	30		JKEFMN
C=C1[C@H]2C[C@H](C3CCCC3)C[C@H]2[C@H]2[C@@H](CC13CCCC3)[C@@]2([C@@H](N)C=O)[C@H]1CCC[C@H]([C@H](O)CCO)C1	ZINC000085544870	291555605	/nfs/dbraw/zinc/55/56/05/291555605.db2.gz	HCQPCIQATRXHJC-WLINFXEGSA-N	0	1	497.764	5.648	1	30	biogenic,in-vitro	JKEFMN
COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc54)cc3)[nH]c(=O)c2C#N)cc1	ZINC000013219394	562961947	/nfs/dbraw/zinc/96/19/47/562961947.db2.gz	JSFKXKLFFXFGSU-UHFFFAOYSA-N	0	1	478.939	6.534	1	30		JKEFMN
COc1c(C)cc(O)cc1CCC(C)=CC(=O)C=C(C)CCC[C@H](C)C(=O)C=CC(C)(C)O	ZINC000013312672	562962034	/nfs/dbraw/zinc/96/20/34/562962034.db2.gz	SOAOSAITFDKYRN-MNSCJYNNSA-N	0	1	456.623	5.806	1	30		JKEFMN
N#Cc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccccc4)CC2)OCO3)c1	ZINC000013475830	562967143	/nfs/dbraw/zinc/96/71/43/562967143.db2.gz	SUPPNJZTOAKITB-UHFFFAOYSA-N	0	1	468.557	5.386	1	30		JKEFMN
CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1	ZINC000013726526	562984992	/nfs/dbraw/zinc/98/49/92/562984992.db2.gz	MVJGXHDGHVCSQW-UHFFFAOYSA-N	0	1	496.549	5.118	1	30		JKEFMN
CCCCCCCCCCCCCCCCOC[C@H](CC[P@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000014263149	563005715	/nfs/dbraw/zinc/00/57/15/563005715.db2.gz	SRRWPKYVRSHESX-SANMLTNESA-O	0	1	494.718	6.798	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])O[C@H]1CCC[N+](C)(C)C1	ZINC000014278500	563005784	/nfs/dbraw/zinc/00/57/84/563005784.db2.gz	AZVFNINOEVAOPJ-VWLOTQADSA-O	0	1	462.676	7.620	1	30		JKEFMN
N#Cc1cnc2c(Br)cc(NC(=O)Cc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000014977389	563010662	/nfs/dbraw/zinc/01/06/62/563010662.db2.gz	BCYGLDOHWRIBSY-UHFFFAOYSA-N	0	1	499.731	5.309	1	30		JKEFMN
CC(C)=CCC1C(=O)c2c(O)c3c(O)cc(C)cc3cc2C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000015215606	563011323	/nfs/dbraw/zinc/01/13/23/563011323.db2.gz	JPYKYGKPHWIDPA-UHFFFAOYSA-N	0	1	460.614	7.875	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccccc3)c2)C[C@H]1C	ZINC000022444800	563016934	/nfs/dbraw/zinc/01/69/34/563016934.db2.gz	CQDPJHWJALGXFF-UALAUUDGSA-N	0	1	497.683	6.119	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C	ZINC000022444795	563016947	/nfs/dbraw/zinc/01/69/47/563016947.db2.gz	NISGUHIGOSUSTL-FSGGQHMVSA-N	0	1	483.656	5.729	1	30		JKEFMN
C=CCN(CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F	ZINC000028330482	563059536	/nfs/dbraw/zinc/05/95/36/563059536.db2.gz	VOENYQMXRKRHHL-UHFFFAOYSA-N	0	1	458.764	7.264	1	30		JKEFMN
COc1cc(OC)c(N2CCN(C3CCCCC3)CC2)cc1C(=O)/C=C/c1ccccc1F	ZINC000028871380	563084243	/nfs/dbraw/zinc/08/42/43/563084243.db2.gz	BQTLKPLKFHEUCW-OUKQBFOZSA-N	0	1	452.570	5.194	1	30		JKEFMN
COc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1	ZINC000029392790	563101836	/nfs/dbraw/zinc/10/18/36/563101836.db2.gz	CGCLDRKORPAFBZ-UHFFFAOYSA-N	0	1	495.667	5.508	1	30		JKEFMN
N#Cc1cccc(C#N)c1-c1nc2c([nH]1)c1ccc(Cl)cc1c1cc(C#CC3(O)CCCC3)ccc21	ZINC000035821587	563120601	/nfs/dbraw/zinc/12/06/01/563120601.db2.gz	XWRPIRJFMJRNAS-UHFFFAOYSA-N	0	1	486.962	6.590	1	30		JKEFMN
N#Cc1cccc(C#N)c1-c1nc2c([nH]1)c1ccc(Cl)cc1c1cc(C#Cc3ccncc3)ccc21	ZINC000035872834	563120975	/nfs/dbraw/zinc/12/09/75/563120975.db2.gz	WXGJRTYQVRFUOF-UHFFFAOYSA-N	0	1	479.930	6.728	1	30		JKEFMN
CCCCCCCCCCCCCCCc1cccc(O)c1CSc1nc2ccc(OC)cc2[nH]1	ZINC000036126968	563122625	/nfs/dbraw/zinc/12/26/25/563122625.db2.gz	UVLGLYJPLOSDFD-UHFFFAOYSA-N	0	1	496.761	9.203	1	30		JKEFMN
CCCCCCCCCCCCCCCC(=O)NCCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000036176646	563123335	/nfs/dbraw/zinc/12/33/35/563123335.db2.gz	HTOWYBHBFVRCCH-UHFFFAOYSA-O	0	1	465.636	5.424	1	30		JKEFMN
CCCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000036184777	563123793	/nfs/dbraw/zinc/12/37/93/563123793.db2.gz	RHLSJKFNBOLRBL-UHFFFAOYSA-N	0	1	470.454	5.228	1	30		JKEFMN
CCCCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1	ZINC000036349179	563126514	/nfs/dbraw/zinc/12/65/14/563126514.db2.gz	FTRKCNDZGCLIHU-UHFFFAOYSA-N	0	1	481.666	5.227	1	30		JKEFMN
[N-]=[N+]=Nc1ccc(-c2nc(-c3cccc(I)c3)c(-c3ccncc3)[nH]2)cc1	ZINC000038143316	563131562	/nfs/dbraw/zinc/13/15/62/563131562.db2.gz	ZZXAKZBRERZZCO-UHFFFAOYSA-N	0	1	464.270	6.352	1	30		JKEFMN
O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1cccc(C(F)(F)F)c1	ZINC000038144724	563131649	/nfs/dbraw/zinc/13/16/49/563131649.db2.gz	MJCJJBHNXOBZRZ-UHFFFAOYSA-N	0	1	481.314	6.423	1	30		JKEFMN
COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)ccc1O	ZINC000040873016	563151658	/nfs/dbraw/zinc/15/16/58/563151658.db2.gz	XKNJJXXYEJKOGK-VMPITWQZSA-N	0	1	478.353	5.405	1	30		JKEFMN
CCCCCCCCCCCCCCCC(=O)Oc1c(OC)cc2ccnc3ccn(C)c1c23	ZINC000042878203	563163194	/nfs/dbraw/zinc/16/31/94/563163194.db2.gz	VMXRQWBZDXMLMY-UHFFFAOYSA-N	0	1	466.666	8.122	1	30		JKEFMN
CCCCCCCCCCCCCCCCC[C@H](C)O[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000043073632	563166547	/nfs/dbraw/zinc/16/65/47/563166547.db2.gz	AFGLHRKJJUWCHC-DEOSSOPVSA-O	0	1	450.665	7.476	1	30		JKEFMN
CCCCCCCCCCCCn1nnc([C@H](C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)n1	ZINC000043273677	563169010	/nfs/dbraw/zinc/16/90/10/563169010.db2.gz	SXTOQJFHISQVRT-VWLOTQADSA-N	0	1	480.701	7.087	1	30		JKEFMN
CCCCCCCCCCCCCCOC(=O)O[C@@H](C[N+]12CCC(CC1)CC2)C[P@](=O)([O-])O	ZINC000043273794	563169092	/nfs/dbraw/zinc/16/90/92/563169092.db2.gz	IRUGETGLOISWIJ-QWJQGLKASA-O	0	1	490.642	6.018	1	30		JKEFMN
CCCCCCCCCCCCCCOC(=O)O[C@H](C[N+]12CCC(CC1)CC2)C[P@](=O)([O-])O	ZINC000043273796	563169095	/nfs/dbraw/zinc/16/90/95/563169095.db2.gz	IRUGETGLOISWIJ-MYIFBMMKSA-O	0	1	490.642	6.018	1	30		JKEFMN
CCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1OC	ZINC000043463106	563170037	/nfs/dbraw/zinc/17/00/37/563170037.db2.gz	YZJJMWOQBDQHSQ-UHFFFAOYSA-N	0	1	466.574	7.001	1	30		JKEFMN
N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)nc1	ZINC000045168567	563173796	/nfs/dbraw/zinc/17/37/96/563173796.db2.gz	MCOPKBUBAXAMGS-UHFFFAOYSA-N	0	1	476.609	5.547	1	30		JKEFMN
Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@H](C)N(C)[C@@H](C)C4)cc23)cnc1-c1ccc(C#N)cc1	ZINC000045201234	563178046	/nfs/dbraw/zinc/17/80/46/563178046.db2.gz	KJVHEPKPIATOJU-OALUTQOASA-N	0	1	497.574	5.595	1	30		JKEFMN
Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)N(C)[C@H](C)C4)cc23)cnc1-c1ccc(C#N)cc1	ZINC000045201232	563178059	/nfs/dbraw/zinc/17/80/59/563178059.db2.gz	KJVHEPKPIATOJU-RTBURBONSA-N	0	1	497.574	5.595	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(OCCN2CCN(C)CC2)c1	ZINC000045244917	563181482	/nfs/dbraw/zinc/18/14/82/563181482.db2.gz	TUKOILYAIRACKC-VOTSOKGWSA-N	0	1	492.627	5.283	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1OCCN1CCN(C)CC1	ZINC000045255273	563182518	/nfs/dbraw/zinc/18/25/18/563182518.db2.gz	YAHQEFRFUBPDAT-BQYQJAHWSA-N	0	1	492.627	5.283	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CCN(C)CC3)ccc2o1	ZINC000045288050	563184402	/nfs/dbraw/zinc/18/44/02/563184402.db2.gz	DZIUPOCVDSYPSY-UHFFFAOYSA-N	0	1	476.584	5.647	1	30		JKEFMN
N#CCc1c(C(=O)NCCN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1	ZINC000045337063	563190418	/nfs/dbraw/zinc/19/04/18/563190418.db2.gz	KHAAKYNGKAYXSE-UHFFFAOYSA-N	0	1	482.415	5.128	1	30		JKEFMN
Cc1cc(F)ccc1[C@@H]1CNC[C@@H]2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21	ZINC000045339101	563190981	/nfs/dbraw/zinc/19/09/81/563190981.db2.gz	ZAORQCXCRAXLLN-MJGOQNOKSA-N	0	1	475.408	5.122	1	30		JKEFMN
Cc1cc(F)ccc1[C@H]1CNC[C@@H]2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21	ZINC000045339103	563191002	/nfs/dbraw/zinc/19/10/02/563191002.db2.gz	ZAORQCXCRAXLLN-IEBWSBKVSA-N	0	1	475.408	5.122	1	30		JKEFMN
COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(OCC=C(C)C)cc2)ccc1OCC=C(C)C	ZINC000049052501	563200094	/nfs/dbraw/zinc/20/00/94/563200094.db2.gz	PRDUDPLRGGRHPO-GNXRPPCSSA-N	0	1	474.597	6.640	1	30		JKEFMN
CCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCC	ZINC000049694845	563203192	/nfs/dbraw/zinc/20/31/92/563203192.db2.gz	JBNULOMOBPSFJM-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCCCCC[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCC	ZINC000049694527	563203213	/nfs/dbraw/zinc/20/32/13/563203213.db2.gz	ZODHGAHLIJGXBY-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049767675	563203487	/nfs/dbraw/zinc/20/34/87/563203487.db2.gz	MTYAURPRLBYOMT-UHFFFAOYSA-N	0	1	451.563	5.801	1	30		JKEFMN
CCCCCCC[N@@H+](CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)[O-])cc1	ZINC000049777255	563203540	/nfs/dbraw/zinc/20/35/40/563203540.db2.gz	OVFOBBSNKZOIAS-UHFFFAOYSA-N	0	1	468.638	5.957	1	30		JKEFMN
CCCCCCCCCCCCCC(=O)C=C(O)CCCCCCCC[C@H](O)CCCCCC	ZINC000085857562	571790033	/nfs/dbraw/zinc/79/00/33/571790033.db2.gz	MBWYKVFQDJGFDD-GDLZYMKVSA-N	0	1	480.818	9.668	1	30	endogenous,in-man	JKEFMN
CCCCCCCCCCCCCCCC(O)=CC(=O)CCCCC[C@@H](O)CCCCCCC	ZINC000085857547	571790090	/nfs/dbraw/zinc/79/00/90/571790090.db2.gz	RQAJGXOXTHUITK-LJAQVGFWSA-N	0	1	480.818	9.668	1	30	endogenous,in-man	JKEFMN
CCCCCCCCCCCCCCC[C@H]1OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)O1	ZINC000043598095	717129533	/nfs/dbraw/zinc/12/95/33/717129533.db2.gz	BNPIZQMQRQGCAL-RPWUZVMVSA-O	0	1	480.647	6.049	1	30		JKEFMN
CCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O	ZINC000102188873	717145502	/nfs/dbraw/zinc/14/55/02/717145502.db2.gz	HEALIQQDEGDSLS-XMMPIXPASA-O	0	1	496.646	5.476	1	30	in-vitro	JKEFMN
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000102189086	717145558	/nfs/dbraw/zinc/14/55/58/717145558.db2.gz	DTCAUIJNNGBAMH-JOCHJYFZSA-O	0	1	482.619	5.086	1	30		JKEFMN
CC(C)=CCC1C(=O)c2c(O)c3c(O)cc(C)cc3cc2C(CC=C(C)C)(CC=C(C)C)C1=O	ZINC000100077117	291562583	/nfs/dbraw/zinc/56/25/83/291562583.db2.gz	SAZNPNYLSKFIJG-UHFFFAOYSA-N	0	1	460.614	7.718	1	30	biogenic,in-vitro	JKEFMN
CCCCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](Cc1ccccc1)C[C@@H]1CC(=O)CC(=O)O1	ZINC000100406280	560052499	/nfs/dbraw/zinc/05/24/99/560052499.db2.gz	VTRUPDHIDYIYGA-IYOUEGCASA-N	0	1	474.682	6.416	1	30	biogenic,in-vitro	JKEFMN
CCCCCC(=O)CC(=O)C1=Cc2cc(c(O)c(OC)c2)Cc2cc3ccccc3cc2CC#C1	ZINC000085596497	560063477	/nfs/dbraw/zinc/06/34/77/560063477.db2.gz	PBUSOBIPPIUYOI-AFUMVMLFSA-N	0	1	466.577	6.196	1	30	biogenic,in-vitro	JKEFMN
CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)cc(CC=C(C)C)c1O	ZINC000014821540	560226830	/nfs/dbraw/zinc/22/68/30/560226830.db2.gz	YAPAFDNQABLIIN-XNTDXEJSSA-N	0	1	460.614	7.226	1	30	biogenic,in-vitro	JKEFMN
CNC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1	ZINC000000588830	562918087	/nfs/dbraw/zinc/91/80/87/562918087.db2.gz	YXOROSQPTDHFJJ-UHFFFAOYSA-N	0	1	499.590	5.156	1	30		JKEFMN
Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000003936031	562930173	/nfs/dbraw/zinc/93/01/73/562930173.db2.gz	SBBYBXSFWOLDDG-VBKZILBWSA-N	0	1	491.451	5.931	1	30		JKEFMN
N#Cc1c(=O)[nH]c(-c2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)cc1-c1ccc([N+](=O)[O-])cc1	ZINC000013219392	562961966	/nfs/dbraw/zinc/96/19/66/562961966.db2.gz	KFWBNUJLXYXMLU-UHFFFAOYSA-N	0	1	493.910	6.846	1	30		JKEFMN
COc1c(C)cc(O)cc1CCC(C)=CC(=O)C=C(C)CCC[C@H](C)C(=O)C=CC(C)(C)O	ZINC000013312684	562962060	/nfs/dbraw/zinc/96/20/60/562962060.db2.gz	SOAOSAITFDKYRN-NRYPNAAESA-N	0	1	456.623	5.806	1	30		JKEFMN
N#Cc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1	ZINC000013475833	562967162	/nfs/dbraw/zinc/96/71/62/562967162.db2.gz	UUOHPMWYPRJKIN-UHFFFAOYSA-N	0	1	486.547	5.525	1	30		JKEFMN
COc1ccc([C@](C#N)(CC#CCNC2c3ccccc3-c3ccccc32)C(C)C)cc1OC	ZINC000013556965	562973866	/nfs/dbraw/zinc/97/38/66/562973866.db2.gz	UUXYGFBLRXPQEB-PMERELPUSA-N	0	1	450.582	5.874	1	30		JKEFMN
N#CN=C(Nc1ccc(Cl)cc1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1	ZINC000013803094	562994606	/nfs/dbraw/zinc/99/46/06/562994606.db2.gz	NNDIRMVXWQCVQO-UHFFFAOYSA-N	0	1	481.991	5.501	1	30		JKEFMN
COc1cc(C)c(O)c(CCC(C)=CC(=O)C=C(C)CCC[C@@H](C)[C@@H](O)C(=O)C=C(C)C)c1	ZINC000014448892	563005909	/nfs/dbraw/zinc/00/59/09/563005909.db2.gz	HTVAGPUQOOAAEN-TYZAXQKOSA-N	0	1	456.623	5.806	1	30		JKEFMN
N#Cc1cnc2c(Br)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000014977349	563010568	/nfs/dbraw/zinc/01/05/68/563010568.db2.gz	SKFFXBWGYMDLSC-UHFFFAOYSA-N	0	1	471.721	5.740	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C	ZINC000022444810	563016898	/nfs/dbraw/zinc/01/68/98/563016898.db2.gz	RGQQHCJAPCVVAR-UETOGOEVSA-N	0	1	487.619	5.478	1	30		JKEFMN
CC(C)(C)c1ccc(C2=Cc3ccc(NC(=S)NC4CCCCC4)cc3C3=NCCCN23)cc1	ZINC000026003075	563021371	/nfs/dbraw/zinc/02/13/71/563021371.db2.gz	UQIXKVHOYADQDV-UHFFFAOYSA-N	0	1	472.702	6.979	1	30		JKEFMN
CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN(CC)CC)sc3c(C)c2s1	ZINC000027186751	563040865	/nfs/dbraw/zinc/04/08/65/563040865.db2.gz	GTVOATVMZWAJJA-UHFFFAOYSA-N	0	1	462.645	5.074	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C	ZINC000027720356	563050284	/nfs/dbraw/zinc/05/02/84/563050284.db2.gz	FBSHJXXGQSOOEU-AFKLWXAFSA-N	0	1	469.629	5.339	1	30		JKEFMN
CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCC(=O)N2CC[NH2+]CC2)(c2ccccc2)OC1=O	ZINC000027855796	563051987	/nfs/dbraw/zinc/05/19/87/563051987.db2.gz	KJQYXYWDDCUFQN-NDEPHWFRSA-N	0	1	494.657	5.116	1	30		JKEFMN
CC(C)Oc1c2cc(OCc3ccccc3)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[nH]n1	ZINC000028769264	563079077	/nfs/dbraw/zinc/07/90/77/563079077.db2.gz	GAAICVWIRMBKNY-UHFFFAOYSA-N	0	1	468.517	5.146	1	30		JKEFMN
COc1cc2c(cc1C#CCCN1CCN(C)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl	ZINC000028888072	563085003	/nfs/dbraw/zinc/08/50/03/563085003.db2.gz	GAPDGBDSBXIFHK-UHFFFAOYSA-N	0	1	494.426	5.154	1	30		JKEFMN
COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc32)c(Cl)cc1Cl	ZINC000028888061	563085050	/nfs/dbraw/zinc/08/50/50/563085050.db2.gz	CEWKJJLIUMKWDY-UHFFFAOYSA-N	0	1	494.426	5.154	1	30		JKEFMN
N=C(N)NC(O)=Cn1c(-c2csc3ccccc32)ccc1-c1ccc(OCc2ccccc2)cc1	ZINC000029040166	563091401	/nfs/dbraw/zinc/09/14/01/563091401.db2.gz	FEDXDNGRJNCVJG-UHFFFAOYSA-N	0	1	480.593	5.416	1	30		JKEFMN
C=C1N=C(C)C(C(=O)OCC)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCCCCCCC	ZINC000034802507	563116091	/nfs/dbraw/zinc/11/60/91/563116091.db2.gz	KTPUGBNEQXUNRV-DYDJWCHCSA-N	0	1	458.555	6.137	1	30		JKEFMN
CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccc(C)cc2[nH]1	ZINC000036126972	563122632	/nfs/dbraw/zinc/12/26/32/563122632.db2.gz	QWLSQQPLRMWLMG-UHFFFAOYSA-N	0	1	494.789	9.806	1	30		JKEFMN
CCCCCCCCCCCCCC[C@@H](C)OC(=O)N=C(O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349812	563126680	/nfs/dbraw/zinc/12/66/80/563126680.db2.gz	GSIONEDHGBVMKD-RUZDIDTESA-N	0	1	488.757	9.671	1	30		JKEFMN
CCCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142639	563131435	/nfs/dbraw/zinc/13/14/35/563131435.db2.gz	XPHYAOVCSFEMLP-QHCPKHFHSA-N	0	1	463.582	5.648	1	30		JKEFMN
CCCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142640	563131438	/nfs/dbraw/zinc/13/14/38/563131438.db2.gz	XPHYAOVCSFEMLP-HSZRJFAPSA-N	0	1	463.582	5.648	1	30		JKEFMN
CCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142606	563131471	/nfs/dbraw/zinc/13/14/71/563131471.db2.gz	WZLAUXKXTLNMDW-KXKTWFEWSA-N	0	1	461.566	5.267	1	30		JKEFMN
CCCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142626	563131474	/nfs/dbraw/zinc/13/14/74/563131474.db2.gz	RMHXCEHCZLOYMR-IGVGMEOHSA-N	0	1	477.565	5.103	1	30		JKEFMN
CCCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142632	563131491	/nfs/dbraw/zinc/13/14/91/563131491.db2.gz	GCYSHIKPUSQCCV-JSSZYCLJSA-N	0	1	489.620	6.047	1	30		JKEFMN
CCCCCCCCCCCCCCCCCC(=O)NCCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000038143145	563131558	/nfs/dbraw/zinc/13/15/58/563131558.db2.gz	YUPOCVFDWNKTCJ-UHFFFAOYSA-O	0	1	493.690	6.204	1	30		JKEFMN
CCCCCCCCCCCCC1CCC(OCCO[P@](=O)([O-])OCC[N+](C)(C)C)CC1	ZINC000038144761	563131619	/nfs/dbraw/zinc/13/16/19/563131619.db2.gz	PNWMJQYQIOVVGC-UHFFFAOYSA-O	0	1	478.675	6.713	1	30		JKEFMN
N#CC1(C(=O)Nc2ccc3nc(-c4ccc(NC(=O)c5ccccc5Cl)cc4)[nH]c3c2)CC1	ZINC000038147887	563131901	/nfs/dbraw/zinc/13/19/01/563131901.db2.gz	HMLGLKCTOQYTPQ-UHFFFAOYSA-N	0	1	455.905	5.378	1	30		JKEFMN
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21	ZINC000039932685	563136945	/nfs/dbraw/zinc/13/69/45/563136945.db2.gz	SPAFDBFMKFHNFF-MHXJBAARSA-N	0	1	489.015	6.091	1	30		JKEFMN
CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1sccc1OCc1ccccc1	ZINC000040395137	563139007	/nfs/dbraw/zinc/13/90/07/563139007.db2.gz	OGNDAUXAYVQJGS-SANMLTNESA-N	0	1	488.609	6.196	1	30		JKEFMN
CCCCCCN1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1	ZINC000040566942	563145875	/nfs/dbraw/zinc/14/58/75/563145875.db2.gz	DEWRBQKSIGGKMS-UHFFFAOYSA-N	0	1	465.732	6.102	1	30		JKEFMN
CC(C)Oc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1cnc[nH]1	ZINC000040584291	563146699	/nfs/dbraw/zinc/14/66/99/563146699.db2.gz	FZNUBZZLFQHEEG-UHFFFAOYSA-N	0	1	450.905	5.765	1	30		JKEFMN
CCCCC1(CCCC)c2ccccc2C(=O)C(=C2Nc3ccccc3S(=O)(=O)N2)C1=O	ZINC000040935973	563157854	/nfs/dbraw/zinc/15/78/54/563157854.db2.gz	NIUSVPAKZUOQPY-UHFFFAOYSA-N	0	1	452.576	5.370	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000042964543	563163802	/nfs/dbraw/zinc/16/38/02/563163802.db2.gz	WNJVGXMJFSDSBX-UHFFFAOYSA-O	0	1	492.746	8.648	1	30		JKEFMN
CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](O[P@](=O)([O-])OCC[N+](C)(C)C)O1	ZINC000043226698	563168928	/nfs/dbraw/zinc/16/89/28/563168928.db2.gz	NYCRPQCMEBWRGC-RPBOFIJWSA-O	0	1	494.674	6.787	1	30		JKEFMN
CCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1OC	ZINC000043462801	563170058	/nfs/dbraw/zinc/17/00/58/563170058.db2.gz	KKLQIZUAKXIKTN-UHFFFAOYSA-N	0	1	494.628	7.781	1	30		JKEFMN
CCCCCCCCCCCCCCCCOC[C@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C	ZINC000044406693	563172692	/nfs/dbraw/zinc/17/26/92/563172692.db2.gz	NRORNUUDTYFBNG-VWLOTQADSA-O	0	1	480.691	6.144	1	30		JKEFMN
Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccc(C#N)cn6)CC5)cc4)s3)nc21	ZINC000045192461	563176243	/nfs/dbraw/zinc/17/62/43/563176243.db2.gz	APEAFMKUBMKJQG-UHFFFAOYSA-N	0	1	490.636	5.856	1	30		JKEFMN
Cc1cccc2nc(-c3ccc(-c4cccc(CN5CCN(c6ccc(C#N)cn6)CC5)c4)s3)[nH]c21	ZINC000045202328	563178712	/nfs/dbraw/zinc/17/87/12/563178712.db2.gz	XHLRFAYUDHSUCN-UHFFFAOYSA-N	0	1	490.636	5.856	1	30		JKEFMN
N#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3Cl)CC2)cc1	ZINC000045229402	563180845	/nfs/dbraw/zinc/18/08/45/563180845.db2.gz	CNLWTPORSRHRSP-UHFFFAOYSA-N	0	1	451.979	5.569	1	30		JKEFMN
N#Cc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cc2)c1	ZINC000045230461	563181199	/nfs/dbraw/zinc/18/11/99/563181199.db2.gz	ZCBNDCKWZPYYQT-UHFFFAOYSA-N	0	1	497.480	7.431	1	30		JKEFMN
N#Cc1ccc2[nH]cc(CC[C@H]3CCCCN3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1	ZINC000045338042	563190671	/nfs/dbraw/zinc/19/06/71/563190671.db2.gz	AIFUFFXTSMKGKG-OAQYLSRUSA-N	0	1	479.468	7.064	1	30		JKEFMN
COc1cc(Nc2c(C#N)cnc3ccc(/C=C/CCN4CCOCC4)cc32)c(Cl)cc1Cl	ZINC000049052796	563200152	/nfs/dbraw/zinc/20/01/52/563200152.db2.gz	UGAHJWPETPCBFZ-DUXPYHPUSA-N	0	1	483.399	5.901	1	30		JKEFMN
CCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CCCCCCCC	ZINC000049694573	563203185	/nfs/dbraw/zinc/20/31/85/563203185.db2.gz	WOGOTDVDKZZNLM-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(CCC)CCC	ZINC000049694513	563203204	/nfs/dbraw/zinc/20/32/04/563203204.db2.gz	HKNJYBDEEDQPFE-UHFFFAOYSA-O	0	1	464.692	7.868	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CCCCCC	ZINC000049694640	563203206	/nfs/dbraw/zinc/20/32/06/563203206.db2.gz	VWJLTKIYNOMJGP-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CC	ZINC000049695291	563203220	/nfs/dbraw/zinc/20/32/20/563203220.db2.gz	RYGFQMWILVDJEQ-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCCCC1	ZINC000049709560	563203252	/nfs/dbraw/zinc/20/32/52/563203252.db2.gz	HEEHGFBDVCHFPH-UHFFFAOYSA-O	0	1	476.703	8.012	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C	ZINC000049807745	563204252	/nfs/dbraw/zinc/20/42/52/563204252.db2.gz	WQZWBBCYQSVWDJ-XMGLRAKGSA-O	0	1	460.660	7.371	1	30		JKEFMN
CCCCCCCNc1nc(NCc2ccccc2)c(C(=O)[O-])c(SCc2ccccc2)[nH+]1	ZINC000053312432	563205767	/nfs/dbraw/zinc/20/57/67/563205767.db2.gz	SHOPVBFKACGBAB-UHFFFAOYSA-N	0	1	464.635	6.462	1	30		JKEFMN
CCCCCCCCCCCCCC(=O)C=C(O)CCCCCCCC[C@@H](O)CCCCCC	ZINC000085857568	571790176	/nfs/dbraw/zinc/79/01/76/571790176.db2.gz	MBWYKVFQDJGFDD-LJAQVGFWSA-N	0	1	480.818	9.668	1	30	endogenous,in-man	JKEFMN
CCCCCCCCCCCCCCCC(=O)C=C(O)CCCCCCCC[C@@H](O)CCCC	ZINC000085857537	571790169	/nfs/dbraw/zinc/79/01/69/571790169.db2.gz	BQZSEOUERJHFRS-LJAQVGFWSA-N	0	1	480.818	9.668	1	30	endogenous,in-man	JKEFMN
COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/[O-])O2)[C@@H]2C(C)=CC(C)(C)[NH2+][C@H]2C=C1	ZINC000028823352	581100643	/nfs/dbraw/zinc/10/06/43/581100643.db2.gz	RHOQTWMGMQTAML-DOGNRUCLSA-N	0	1	474.532	5.418	1	30		JKEFMN
COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/[O-])O2)[C@H]2C(C)=CC(C)(C)[NH2+][C@H]2C=C1	ZINC000028823351	581100658	/nfs/dbraw/zinc/10/06/58/581100658.db2.gz	RHOQTWMGMQTAML-BWPBVOBDSA-N	0	1	474.532	5.418	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCC1	ZINC000014261842	717110262	/nfs/dbraw/zinc/11/02/62/717110262.db2.gz	CUQJLYFFQBHUGW-UHFFFAOYSA-O	0	1	476.703	8.012	1	30	investigational	JKEFMN
CCCCCCCCCCCCCCCCO[C@H](CO)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000096095639	717141491	/nfs/dbraw/zinc/14/14/91/717141491.db2.gz	RKKJZVVEVRCBJA-XMMPIXPASA-O	0	1	482.663	5.685	1	30	in-vitro	JKEFMN
CCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC	ZINC000102189671	717145500	/nfs/dbraw/zinc/14/55/00/717145500.db2.gz	PZEXYAMTFPIFJP-XMMPIXPASA-O	0	1	482.663	5.949	1	30		JKEFMN
CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)c(Cc3ccc4ccccc4c3)c2CC1	ZINC000085596504	560063456	/nfs/dbraw/zinc/06/34/56/560063456.db2.gz	ZFKURPFWDMQZEE-UHFFFAOYSA-N	0	1	456.582	6.583	1	30	biogenic,in-vitro	JKEFMN
CCCCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)c(Cc3ccc4ccccc4c3)c2CC1	ZINC000085630754	560068078	/nfs/dbraw/zinc/06/80/78/560068078.db2.gz	UIXCHDCPXKXJDI-UHFFFAOYSA-N	0	1	484.636	7.363	1	30	biogenic,in-vitro	JKEFMN
CC(C)=CCC/C(C)=C/Cc1c(O)c2c(c(C(=O)/C=C/c3ccc(O)c(O)c3)c1O)OC(C)(C)C=C2	ZINC000014585789	560222541	/nfs/dbraw/zinc/22/25/41/560222541.db2.gz	NBJRNHOFHFJPDJ-GSFKWRMWSA-N	0	1	490.596	6.825	1	30	biogenic,in-vitro	JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])O[C@@H]1CCC[N+](C)(C)C1	ZINC000014278494	563005769	/nfs/dbraw/zinc/00/57/69/563005769.db2.gz	AZVFNINOEVAOPJ-RUZDIDTESA-O	0	1	462.676	7.620	1	30		JKEFMN
C=CCOC(=O)C1C(=C)N=C(C)C(C(=O)OCC=C)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccco1	ZINC000019800690	563015249	/nfs/dbraw/zinc/01/52/49/563015249.db2.gz	MOIBKAJHAYFOCT-NINICGLGSA-N	0	1	485.540	5.666	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C	ZINC000022928129	563018176	/nfs/dbraw/zinc/01/81/76/563018176.db2.gz	XMYOENPYRITJKJ-UALAUUDGSA-N	0	1	497.683	5.377	1	30		JKEFMN
CCN(CC)CC(=O)Nc1nc2c(s1)c(C)c1sc(NC(=O)CN(CC)CC)nc1c2Cl	ZINC000027179625	563040748	/nfs/dbraw/zinc/04/07/48/563040748.db2.gz	PLFIGTLGIDVDNZ-UHFFFAOYSA-N	0	1	497.090	5.727	1	30		JKEFMN
FC(F)C(F)(F)Sc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(Cl)cc2)[nH]1	ZINC000028220168	563057906	/nfs/dbraw/zinc/05/79/06/563057906.db2.gz	VRWVBSCLMCJWIN-UHFFFAOYSA-N	0	1	454.798	7.366	1	30		JKEFMN
C=C(C)CC[N@@H+]1[C@@H]2CC[C@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(C(=O)[O-])c1)C2	ZINC000028378157	563062844	/nfs/dbraw/zinc/06/28/44/563062844.db2.gz	BMIKEGHEXVZGMA-WMPKNSHKSA-N	0	1	458.602	5.529	1	30		JKEFMN
C(#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCSC4)ccc2-3)cs1)COc1ccccc1	ZINC000028641573	563072667	/nfs/dbraw/zinc/07/26/67/563072667.db2.gz	TZPYWYLKGBZDHJ-UHFFFAOYSA-N	0	1	469.635	5.646	1	30		JKEFMN
N#Cc1c(=O)[nH]c(-c2cc(Br)ccc2O)cc1-c1cc(C(F)(F)F)ccc1Cl	ZINC000028821560	563080765	/nfs/dbraw/zinc/08/07/65/563080765.db2.gz	DGYHZYBFRYECEG-UHFFFAOYSA-N	0	1	469.644	5.721	1	30		JKEFMN
CCOC(=O)CC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1	ZINC000028896820	563085672	/nfs/dbraw/zinc/08/56/72/563085672.db2.gz	MKTIGUPWZDQDGK-UHFFFAOYSA-N	0	1	497.576	5.032	1	30		JKEFMN
CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CCN(CC)CC2)cc1	ZINC000029465425	563104176	/nfs/dbraw/zinc/10/41/76/563104176.db2.gz	SRQHPTXBSXORHX-FVDSYPCUSA-N	0	1	455.046	5.318	1	30		JKEFMN
C=CC(C)(C)c1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c[nH]c3ccccc32)C(=CC=C(C)C)C1=O	ZINC000034470972	563113694	/nfs/dbraw/zinc/11/36/94/563113694.db2.gz	HBMHEGGZNWXZRA-UHFFFAOYSA-N	0	1	490.603	7.344	1	30	in-vitro	JKEFMN
CCCCCCC[N@@H+](CC(=O)[O-])Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1	ZINC000034717824	563114880	/nfs/dbraw/zinc/11/48/80/563114880.db2.gz	HPMCRWIRWDSQIY-UHFFFAOYSA-N	0	1	464.606	6.129	1	30		JKEFMN
C=C1N=C(C)C(C(=O)OCC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCCCCCCCC	ZINC000034802506	563116108	/nfs/dbraw/zinc/11/61/08/563116108.db2.gz	KTPUGBNEQXUNRV-QVDHCRFMSA-N	0	1	458.555	6.137	1	30		JKEFMN
CCCCCCCCCCCCCCCC(=O)N[C@H](C)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000036176668	563123315	/nfs/dbraw/zinc/12/33/15/563123315.db2.gz	MCODYWHHVJCWDL-HSZRJFAPSA-O	0	1	479.663	5.812	1	30		JKEFMN
CCCCCCCCCCCCc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1	ZINC000036349968	563126705	/nfs/dbraw/zinc/12/67/05/563126705.db2.gz	ORQSBLPWXQKLNL-UHFFFAOYSA-N	0	1	455.691	8.159	1	30		JKEFMN
CCCCCCCCCCCCc1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1	ZINC000036349968	563126706	/nfs/dbraw/zinc/12/67/06/563126706.db2.gz	ORQSBLPWXQKLNL-UHFFFAOYSA-N	0	1	455.691	8.159	1	30		JKEFMN
CCCCCCCCCCCC[C@H](C)OC(=O)N=C(O)Nc1c(C(C)C)cccc1C(C)C	ZINC000036349799	563126719	/nfs/dbraw/zinc/12/67/19/563126719.db2.gz	LEDQBNIMRCRVQS-QHCPKHFHSA-N	0	1	460.703	8.891	1	30		JKEFMN
CCCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142634	563131442	/nfs/dbraw/zinc/13/14/42/563131442.db2.gz	GCYSHIKPUSQCCV-GKUCLKHTSA-N	0	1	489.620	6.047	1	30		JKEFMN
O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1	ZINC000038144725	563131640	/nfs/dbraw/zinc/13/16/40/563131640.db2.gz	OKTZRFZBROBTEJ-UHFFFAOYSA-N	0	1	481.314	6.423	1	30		JKEFMN
CS(=O)(=O)c1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(Cl)cc3c2c1	ZINC000038217104	563133303	/nfs/dbraw/zinc/13/33/03/563133303.db2.gz	GBBHIPAOVANFCI-UHFFFAOYSA-N	0	1	456.914	5.337	1	30		JKEFMN
CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)CN1CCCCc3nc(C)c(C)cc31)C2	ZINC000038797116	563135453	/nfs/dbraw/zinc/13/54/53/563135453.db2.gz	ONWRSYTXRMDGJN-SNZJCPOJSA-N	0	1	491.724	5.590	1	30		JKEFMN
CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)CN1CCCc3nc(C)c(C)cc31)C2	ZINC000038797118	563135481	/nfs/dbraw/zinc/13/54/81/563135481.db2.gz	IWIZMRVPDAFHDC-BVHMBLIXSA-N	0	1	477.697	5.200	1	30		JKEFMN
N#Cc1cc(-c2cccs2)ccc1N1CCc2c1nccc2-n1ccc(-c2nccs2)n1	ZINC000040847571	563149446	/nfs/dbraw/zinc/14/94/46/563149446.db2.gz	IUBYARQITZJLPM-UHFFFAOYSA-N	0	1	452.568	5.685	1	30		JKEFMN
CC(=O)N1c2cccc(C#N)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000040876333	563152420	/nfs/dbraw/zinc/15/24/20/563152420.db2.gz	LRKCQHCLUVLYJO-HSZRJFAPSA-N	0	1	454.357	6.028	1	30		JKEFMN
CCCCCCCCCCCCCCCCCC(=O)Oc1c(OC)cc2ccnc3ccn(C)c1c23	ZINC000042875921	563163034	/nfs/dbraw/zinc/16/30/34/563163034.db2.gz	BZTPTJCZDWPFNV-UHFFFAOYSA-N	0	1	494.720	8.902	1	30		JKEFMN
CCCCCCCCCOc1c(C(=O)Nc2nn[nH]n2)oc2c3ccccc3n(-c3ccccc3)c12	ZINC000044118124	563171695	/nfs/dbraw/zinc/17/16/95/563171695.db2.gz	DIVJOEDGHWJHON-UHFFFAOYSA-N	0	1	486.576	6.272	1	30		JKEFMN
Cc1cccc2[nH]c(-c3cccc(-c4cccc(CN5CCN(c6ccc(C#N)cn6)CC5)c4)c3)nc21	ZINC000045189918	563175401	/nfs/dbraw/zinc/17/54/01/563175401.db2.gz	BQOYTELCLIHHET-UHFFFAOYSA-N	0	1	484.607	5.794	1	30		JKEFMN
N#CCCN1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1	ZINC000045229724	563180929	/nfs/dbraw/zinc/18/09/29/563180929.db2.gz	UBWMTECLQRUGFK-UHFFFAOYSA-N	0	1	489.545	5.947	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(CN2CCN(C(C)C)CC2)c1	ZINC000045261732	563183380	/nfs/dbraw/zinc/18/33/80/563183380.db2.gz	YTAXZQBKZAMFER-UHFFFAOYSA-N	0	1	454.578	5.273	1	30		JKEFMN
CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(F)cc3)N[C@H](c3ccc(F)cc3)[C@@H]2C)n1	ZINC000045283856	563183524	/nfs/dbraw/zinc/18/35/24/563183524.db2.gz	OWWLUJSBBXPFQJ-DOMHNJOFSA-N	0	1	484.572	5.407	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CCN1CCN(OC(=O)C(C)(C)C)CC1	ZINC000045290176	563184844	/nfs/dbraw/zinc/18/48/44/563184844.db2.gz	OVELCOBTBDZAMT-FNORWQNLSA-N	0	1	486.620	5.012	1	30		JKEFMN
N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6cc(F)ccc6[nH]5)s4)cc3)CC2)nc1	ZINC000045303030	563186988	/nfs/dbraw/zinc/18/69/88/563186988.db2.gz	CFPGPRLVVMRNCU-UHFFFAOYSA-N	0	1	494.599	5.686	1	30		JKEFMN
COc1cc(Nc2c(C#N)cnc3c(/C=C/CCN4CCOCC4)cccc32)c(Cl)cc1Cl	ZINC000049068310	563200963	/nfs/dbraw/zinc/20/09/63/563200963.db2.gz	HXCCICBZAOSHPL-GORDUTHDSA-N	0	1	483.399	5.901	1	30		JKEFMN
CCCCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049762290	563203375	/nfs/dbraw/zinc/20/33/75/563203375.db2.gz	BYKPOTXMKFGXPG-UHFFFAOYSA-N	0	1	480.601	7.009	1	30		JKEFMN
CCCCCCCCCCCCN1C(=O)CSC12CCC(C(=O)[C@H](N)Cc1ccccc1)CC2	ZINC000049888700	563204725	/nfs/dbraw/zinc/20/47/25/563204725.db2.gz	XXFVQWPLGWDJJA-QIFBUILRSA-N	0	1	486.766	6.508	1	30		JKEFMN
CCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000102189338	717145478	/nfs/dbraw/zinc/14/54/78/717145478.db2.gz	RWBBVKCQJBNNJG-JOCHJYFZSA-O	0	1	454.609	5.169	1	30		JKEFMN
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@@H](C(=O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21	ZINC000102919819	130390389	/nfs/dbraw/zinc/39/03/89/130390389.db2.gz	FTTKFDCSVAEVNL-NDHMBDGJSA-N	0	1	495.575	5.611	1	30		JKEFMN
C/C(=C/Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O)COC(=O)/C=C\c1ccc(O)cc1	ZINC000095909528	560059657	/nfs/dbraw/zinc/05/96/57/560059657.db2.gz	YKTQNXNBVRMYNF-RUFAEZHQSA-N	0	1	486.520	5.151	1	30	biogenic,in-vitro	JKEFMN
CC[N@H+]1CC[C@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1	ZINC000005851272	562935592	/nfs/dbraw/zinc/93/55/92/562935592.db2.gz	YRBWBEXXOCPDNK-FGGGLORXSA-N	0	1	499.265	6.669	1	30		JKEFMN
Oc1c(Br)cc(Br)cc1CN=Nc1nc(-c2ccc(Cl)cc2)cs1	ZINC000011565619	562957395	/nfs/dbraw/zinc/95/73/95/562957395.db2.gz	MJSBGHQZRCOVHP-IFRROFPPSA-N	0	1	487.604	6.140	1	30		JKEFMN
COc1ccc([C@](C#N)(CC#CCNC(c2ccccc2)c2ccccc2)C(C)C)cc1OC	ZINC000013556957	562973902	/nfs/dbraw/zinc/97/39/02/562973902.db2.gz	QZCMTQPGVJTJNF-PMERELPUSA-N	0	1	452.598	5.894	1	30		JKEFMN
C=C(C)CCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C[N@@H+]1CC(=O)N(CCCC)CCCC	ZINC000013780893	562992057	/nfs/dbraw/zinc/99/20/57/562992057.db2.gz	LKBRIPNKLIPOEQ-QSEAXJEQSA-N	0	1	486.653	5.059	1	30		JKEFMN
COc1cc(Nc2c3sc(-c4ccc(CN(C)C)cn4)cc3ncc2C#N)c(Cl)cc1Cl	ZINC000014945433	563006599	/nfs/dbraw/zinc/00/65/99/563006599.db2.gz	IEUVTJFNMJRWTB-UHFFFAOYSA-N	0	1	484.412	6.351	1	30		JKEFMN
CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1	ZINC000014947442	563006860	/nfs/dbraw/zinc/00/68/60/563006860.db2.gz	WXDDXVCVTMPRSH-UHFFFAOYSA-N	0	1	480.605	5.753	1	30		JKEFMN
N#Cc1cnc2c(cc(NCc3cnc[nH]3)cc2C(F)(F)F)c1Nc1ccc(F)c(Cl)c1	ZINC000014977351	563010534	/nfs/dbraw/zinc/01/05/34/563010534.db2.gz	VNDJQGZFTOLUSU-UHFFFAOYSA-N	0	1	460.822	5.997	1	30		JKEFMN
CCc1cccc(N(C)C(=N)Nc2cc(Br)cc(C(F)(F)F)c2Br)c1	ZINC000027429330	563044148	/nfs/dbraw/zinc/04/41/48/563044148.db2.gz	UYFTYAGGWGLSEY-UHFFFAOYSA-N	0	1	479.138	5.875	1	30		JKEFMN
CC(C)=CCc1c(C)c2c3c(c1O)C(=O)C1=C(C4C=CC(C)(C)O[C@H]4CC1=O)[C@]31O[C@H](C2)C(C)(C)O1	ZINC000028637950	563071946	/nfs/dbraw/zinc/07/19/46/563071946.db2.gz	XBJUOMGRRJXLNS-DJYUFEDWSA-N	0	1	490.596	5.410	1	30		JKEFMN
O=C(/C=C/c1ccc(OCc2ccccc2)c(I)c1)c1ccccc1O	ZINC000028713578	563077388	/nfs/dbraw/zinc/07/73/88/563077388.db2.gz	ZVDKVVBXOVUKNG-ZRDIBKRKSA-N	0	1	456.279	5.472	1	30		JKEFMN
COc1cccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)c1	ZINC000028818935	563080278	/nfs/dbraw/zinc/08/02/78/563080278.db2.gz	ZRQNLFRRNDWEQD-UHFFFAOYSA-N	0	1	477.659	5.480	1	30		JKEFMN
COc1ccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1	ZINC000028818939	563080317	/nfs/dbraw/zinc/08/03/17/563080317.db2.gz	JKCMRFBLPLIHBN-UHFFFAOYSA-N	0	1	477.659	5.480	1	30		JKEFMN
Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000033972840	563111491	/nfs/dbraw/zinc/11/14/91/563111491.db2.gz	MINXROHIKJGKPW-LJQANCHMSA-N	0	1	477.424	5.370	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCOC[C@@H](CCc1nn[nH]n1)NC(C)=O	ZINC000036144471	563122847	/nfs/dbraw/zinc/12/28/47/563122847.db2.gz	FRBLQYPFUNBSEF-XMMPIXPASA-N	0	1	451.700	5.915	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCOC[C@H](CCc1nn[nH]n1)NC(C)=O	ZINC000036144473	563122851	/nfs/dbraw/zinc/12/28/51/563122851.db2.gz	FRBLQYPFUNBSEF-DEOSSOPVSA-N	0	1	451.700	5.915	1	30		JKEFMN
CCCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1	ZINC000038142669	563131463	/nfs/dbraw/zinc/13/14/63/563131463.db2.gz	PULYGNHSSUPCKL-QHCPKHFHSA-N	0	1	479.581	5.484	1	30		JKEFMN
CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000038152237	563132446	/nfs/dbraw/zinc/13/24/46/563132446.db2.gz	PPXKEQMZYFQYCJ-HSZRJFAPSA-O	0	1	468.636	5.295	1	30		JKEFMN
FC(F)(F)c1cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c(C(F)(F)F)c1	ZINC000038157648	563132857	/nfs/dbraw/zinc/13/28/57/563132857.db2.gz	BYXJEHPMAKHHKJ-UHFFFAOYSA-N	0	1	483.338	5.341	1	30		JKEFMN
N#Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1	ZINC000038859089	563135723	/nfs/dbraw/zinc/13/57/23/563135723.db2.gz	GWGJULRGKVMITG-UHFFFAOYSA-N	0	1	454.722	5.507	1	30		JKEFMN
C[C@H](Nc1nccc(-c2nc(Cc3cccc(C#N)c3)[nH]c2-c2ccc(F)cc2)n1)c1ccccc1	ZINC000040933830	563157079	/nfs/dbraw/zinc/15/70/79/563157079.db2.gz	XEKFZMNOWBIOEM-IBGZPJMESA-N	0	1	474.543	6.308	1	30		JKEFMN
COc1ccc(CNc2nccc(-c3nc(Cc4cccc(C#N)c4)[nH]c3-c3ccc(F)cc3)n2)cc1	ZINC000040934539	563157450	/nfs/dbraw/zinc/15/74/50/563157450.db2.gz	HXKILTFWVULVCK-UHFFFAOYSA-N	0	1	490.542	5.756	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCC1	ZINC000042989742	563163951	/nfs/dbraw/zinc/16/39/51/563163951.db2.gz	RYVXHKUXIMZIIN-UHFFFAOYSA-O	0	1	490.730	8.402	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C1CC1	ZINC000043064630	563165992	/nfs/dbraw/zinc/16/59/92/563165992.db2.gz	AMTYCXJMXRTRRJ-UHFFFAOYSA-O	0	1	462.676	7.620	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCC(O)CC1	ZINC000043072538	563166420	/nfs/dbraw/zinc/16/64/20/563166420.db2.gz	NXKXAGCRNSXGNP-UHFFFAOYSA-O	0	1	492.702	6.983	1	30		JKEFMN
CCCCCCCCCCCCCCCCCC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000043278816	563169163	/nfs/dbraw/zinc/16/91/63/563169163.db2.gz	GZJZZGHWJSYKAY-AREMUKBSSA-O	0	1	494.718	7.493	1	30		JKEFMN
CCCCCCCCCCCCCC[C@@H]1CO[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)C1	ZINC000043366051	563169659	/nfs/dbraw/zinc/16/96/59/563169659.db2.gz	BULKKOSENFUZCW-ZEQRLZLVSA-O	0	1	464.648	6.323	1	30		JKEFMN
CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C	ZINC000044404503	563172537	/nfs/dbraw/zinc/17/25/37/563172537.db2.gz	NRORNUUDTYFBNG-RUZDIDTESA-O	0	1	480.691	6.144	1	30		JKEFMN
CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(F)cc3)N[C@@H](c3ccc(F)cc3)[C@@H]2C)n1	ZINC000045283860	563183517	/nfs/dbraw/zinc/18/35/17/563183517.db2.gz	OWWLUJSBBXPFQJ-RGGRAWHHSA-N	0	1	484.572	5.407	1	30		JKEFMN
COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)ccc32)c(Cl)cc1Cl	ZINC000045315279	563187344	/nfs/dbraw/zinc/18/73/44/563187344.db2.gz	KEMNIGJOLIAPFZ-UHFFFAOYSA-N	0	1	478.383	6.289	1	30		JKEFMN
N#Cc1ccc(N2CCN(Cc3cccc(-c4cccc(-c5nc6cc(F)ccc6[nH]5)c4)c3)CC2)nc1	ZINC000045317358	563187637	/nfs/dbraw/zinc/18/76/37/563187637.db2.gz	XCFVYSPOFNKYSB-UHFFFAOYSA-N	0	1	488.570	5.625	1	30		JKEFMN
N#Cc1cccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)c1	ZINC000045335044	563189769	/nfs/dbraw/zinc/18/97/69/563189769.db2.gz	MXLQXZHPVJGMTR-UHFFFAOYSA-N	0	1	497.480	7.431	1	30		JKEFMN
CCCOc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(OCCC)c(OC)c2)cc1OC	ZINC000049052459	563200064	/nfs/dbraw/zinc/20/00/64/563200064.db2.gz	LPHWSRFCOSEDKN-MKICQXMISA-N	0	1	452.547	5.536	1	30		JKEFMN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCC(O)CC2)n1	ZINC000049067067	563200750	/nfs/dbraw/zinc/20/07/50/563200750.db2.gz	OXPLGRNOXPCLEB-AATRIKPKSA-N	0	1	464.573	5.009	1	30		JKEFMN
CCCCCCCCCCCC[N+](C)(C)CCCO[P@](=O)([O-])OCCCCCCCCCC	ZINC000049695124	563203202	/nfs/dbraw/zinc/20/32/02/563203202.db2.gz	MDAFJKKDCCCWGB-UHFFFAOYSA-O	0	1	492.746	8.648	1	30		JKEFMN
CCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049762007	563203355	/nfs/dbraw/zinc/20/33/55/563203355.db2.gz	IAGJQFPVZNCGIJ-UHFFFAOYSA-N	0	1	479.617	6.582	1	30		JKEFMN
CCCCCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21	ZINC000049781305	563203578	/nfs/dbraw/zinc/20/35/78/563203578.db2.gz	MUFMZCVIZNOACI-UHFFFAOYSA-N	0	1	487.484	7.218	1	30		JKEFMN
CCCCCCCCCCCCCCCC(=O)C=C(O)CCCCCCCCCCCC	ZINC000086000378	571793458	/nfs/dbraw/zinc/79/34/58/571793458.db2.gz	YQBCWBGXIHUJSX-UHFFFAOYSA-N	0	1	450.792	10.307	1	30	endogenous,in-man	JKEFMN
CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](O[P@](=O)([O-])OCC[N+](C)(C)C)O1	ZINC000043226704	717128292	/nfs/dbraw/zinc/12/82/92/717128292.db2.gz	NYCRPQCMEBWRGC-LOSJGSFVSA-O	0	1	494.674	6.787	1	30		JKEFMN
CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](O[P@](=O)([O-])OCC[N+](C)(C)C)O1	ZINC000043226700	717128409	/nfs/dbraw/zinc/12/84/09/717128409.db2.gz	NYCRPQCMEBWRGC-DQEYMECFSA-O	0	1	494.674	6.787	1	30		JKEFMN
CCCCCCCCCCCCO[C@H]1CCC[C@H]1CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000082149967	717135377	/nfs/dbraw/zinc/13/53/77/717135377.db2.gz	FJMWCRHTCJXPTD-GOTSBHOMSA-O	0	1	450.621	5.932	1	30		JKEFMN
CCCCCCCCCCCCCO[C@@H]1CCC[C@H]1CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000082151999	717135424	/nfs/dbraw/zinc/13/54/24/717135424.db2.gz	FYDGJEUNUCNLFQ-BJKOFHAPSA-O	0	1	464.648	6.323	1	30		JKEFMN
C/C(=C\Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O)COC(=O)/C=C\c1ccc(O)cc1	ZINC000095909529	291551523	/nfs/dbraw/zinc/55/15/23/291551523.db2.gz	YKTQNXNBVRMYNF-WJYKCRFGSA-N	0	1	486.520	5.151	1	30	biogenic,in-vitro	JKEFMN
O=C(C=Cc1ccc(O)c(-c2cc(CCC(=O)c3ccccc3O)ccc2O)c1)c1ccccc1O	ZINC000095912875	291601098	/nfs/dbraw/zinc/60/10/98/291601098.db2.gz	LXFWAEYIKKRNJT-LCYFTJDESA-N	0	1	480.516	5.888	1	30	biogenic,in-vitro	JKEFMN
CCCCCCCC(=O)CC(=O)C1=Cc2cc(c(O)c(OC)c2)Cc2cc3ccccc3cc2CC#C1	ZINC000085630701	560068091	/nfs/dbraw/zinc/06/80/91/560068091.db2.gz	UTVLJJSZTYOGFN-JVWAILMASA-N	0	1	494.631	6.977	1	30	biogenic,in-vitro	JKEFMN
C=CC(C)(C)c1c(O)cc(=O)c2c(O)c3c(oc1-2)CC(=O)C(=O)C3(CC=C(C)C)CC=C(C)C	ZINC000015121025	560228777	/nfs/dbraw/zinc/22/87/77/560228777.db2.gz	PJKSIBQLLLINDT-UHFFFAOYSA-N	0	1	464.558	6.100	1	30	in-vitro	JKEFMN
Cc1cc(F)ccc1[C@@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000001550756	562921166	/nfs/dbraw/zinc/92/11/66/562921166.db2.gz	SBBYBXSFWOLDDG-VLIAUNLRSA-N	0	1	491.451	5.931	1	30		JKEFMN
Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc23)cnc1-c1ccc(C#N)cc1	ZINC000008461946	562939581	/nfs/dbraw/zinc/93/95/81/562939581.db2.gz	KJVHEPKPIATOJU-KDURUIRLSA-N	0	1	497.574	5.595	1	30		JKEFMN
COc1ccc([C@@](C#N)(CC#CCNC2c3ccccc3-c3ccccc32)C(C)C)cc1OC	ZINC000013556967	562973885	/nfs/dbraw/zinc/97/38/85/562973885.db2.gz	UUXYGFBLRXPQEB-SSEXGKCCSA-N	0	1	450.582	5.874	1	30		JKEFMN
N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1	ZINC000013648112	562980889	/nfs/dbraw/zinc/98/08/89/562980889.db2.gz	WOXBARSAGMGXSF-HSZRJFAPSA-N	0	1	478.955	5.123	1	30		JKEFMN
CN(CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)Cc1ccccc1	ZINC000013821733	562997744	/nfs/dbraw/zinc/99/77/44/562997744.db2.gz	LHTNCYYVWWRUHJ-UHFFFAOYSA-N	0	1	487.734	6.405	1	30		JKEFMN
C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C	ZINC000022928117	563018143	/nfs/dbraw/zinc/01/81/43/563018143.db2.gz	QJIRJFCKPGNFTF-ULPIOCOXSA-N	0	1	495.667	5.871	1	30		JKEFMN
CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN(CC)CC)sc3c(Cl)c2s1	ZINC000027186744	563040853	/nfs/dbraw/zinc/04/08/53/563040853.db2.gz	PBZXFOCJSXLPFU-UHFFFAOYSA-N	0	1	483.063	5.419	1	30		JKEFMN
CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1	ZINC000028386879	563063337	/nfs/dbraw/zinc/06/33/37/563063337.db2.gz	DGTSSSGHGKXRIS-UHFFFAOYSA-N	0	1	461.569	5.372	1	30		JKEFMN
CC(C)c1noc(NC(=O)c2ccc(C#N)cc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	ZINC000028569417	563070383	/nfs/dbraw/zinc/07/03/83/563070383.db2.gz	OJSCYSXEOSQDKL-UHFFFAOYSA-N	0	1	497.395	5.901	1	30		JKEFMN
N#Cc1cnc2cc(OC(F)(F)F)c(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000028604195	563071561	/nfs/dbraw/zinc/07/15/61/563071561.db2.gz	MNDBELVMDYVKLG-UHFFFAOYSA-N	0	1	476.821	5.876	1	30		JKEFMN
N=C(Nc1ccc2sc(NC3CCN(Cc4ccc(F)cc4)CC3)nc2c1)c1cccs1	ZINC000028818917	563080334	/nfs/dbraw/zinc/08/03/34/563080334.db2.gz	NKTATTDEPZUQAU-UHFFFAOYSA-N	0	1	465.623	5.610	1	30		JKEFMN
CC(C)(O)CCc1ccc2c3nc(-c4c(C#N)cccc4C#N)[nH]c3c3ccc(Cl)cc3c2c1	ZINC000034637361	563114247	/nfs/dbraw/zinc/11/42/47/563114247.db2.gz	ACEVGPZZRBXKDD-UHFFFAOYSA-N	0	1	464.956	6.637	1	30		JKEFMN
N#Cc1ccccc1-c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1	ZINC000036286992	563125494	/nfs/dbraw/zinc/12/54/94/563125494.db2.gz	WDHBXSBNUQDWLT-UHFFFAOYSA-N	0	1	479.574	6.411	1	30		JKEFMN
CCCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142670	563131430	/nfs/dbraw/zinc/13/14/30/563131430.db2.gz	PULYGNHSSUPCKL-HSZRJFAPSA-N	0	1	479.581	5.484	1	30		JKEFMN
CCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1	ZINC000038142652	563131459	/nfs/dbraw/zinc/13/14/59/563131459.db2.gz	FOXMBBUVVFEBAX-IKPXGLPCSA-N	0	1	475.593	5.657	1	30		JKEFMN
CC[N@@H+](CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)CCNc1ccnc2cc(Cl)ccc21	ZINC000040395711	563139376	/nfs/dbraw/zinc/13/93/76/563139376.db2.gz	YKESVEXHXUOVQS-UHFFFAOYSA-N	0	1	488.835	5.411	1	30		JKEFMN
CC[N@H+](CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)CCNc1ccnc2cc(Cl)ccc21	ZINC000040395711	563139377	/nfs/dbraw/zinc/13/93/77/563139377.db2.gz	YKESVEXHXUOVQS-UHFFFAOYSA-N	0	1	488.835	5.411	1	30		JKEFMN
N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3[nH]nc4c3cccc4C#N)c2F)c1	ZINC000040861702	563150168	/nfs/dbraw/zinc/15/01/68/563150168.db2.gz	KHGOZPBXQQRDPS-UHFFFAOYSA-N	0	1	481.712	6.244	1	30		JKEFMN
CC(=O)N1c2cccc(C#N)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000040876330	563152418	/nfs/dbraw/zinc/15/24/18/563152418.db2.gz	LRKCQHCLUVLYJO-QHCPKHFHSA-N	0	1	454.357	6.028	1	30		JKEFMN
COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000040918028	563156110	/nfs/dbraw/zinc/15/61/10/563156110.db2.gz	XCGREYUCFMHHMU-YRNVUSSQSA-N	0	1	462.354	5.699	1	30		JKEFMN
CCCCCCCCCCCCCCOC[C@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C	ZINC000042851218	563162862	/nfs/dbraw/zinc/16/28/62/563162862.db2.gz	MYSUTDVDNWAJLL-QHCPKHFHSA-O	0	1	452.637	5.363	1	30		JKEFMN
CCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCOCC1	ZINC000043079759	563167016	/nfs/dbraw/zinc/16/70/16/563167016.db2.gz	DKIZRNDMUNKRJV-UHFFFAOYSA-O	0	1	450.621	6.078	1	30		JKEFMN
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OC1CC[N+](C)(CC)CC1	ZINC000043070407	563166236	/nfs/dbraw/zinc/16/62/36/563166236.db2.gz	LMUFGIYKRFCNME-UHFFFAOYSA-O	0	1	476.703	8.010	1	30		JKEFMN
CCCCCCCCCCCCCCCCOCCCO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000043071239	563166323	/nfs/dbraw/zinc/16/63/23/563166323.db2.gz	BOWBQAQWKACKCF-UHFFFAOYSA-O	0	1	466.664	6.714	1	30		JKEFMN
CCCCCCCCCCCCCC[C@@H]1CO[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)C1	ZINC000043366047	563169677	/nfs/dbraw/zinc/16/96/77/563169677.db2.gz	BULKKOSENFUZCW-BJKOFHAPSA-O	0	1	464.648	6.323	1	30		JKEFMN
CCCCCCCCOc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1OCCCCCCCC	ZINC000043470229	563170121	/nfs/dbraw/zinc/17/01/21/563170121.db2.gz	GZFWNLYHCIBBCV-UHFFFAOYSA-N	0	1	494.672	8.644	1	30		JKEFMN
CCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])CCC[N+](C)(C)C	ZINC000044388215	563172451	/nfs/dbraw/zinc/17/24/51/563172451.db2.gz	MYSUTDVDNWAJLL-HSZRJFAPSA-O	0	1	452.637	5.363	1	30		JKEFMN
CC(C)COc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(CC(C)(C)O)cc3c2c1	ZINC000045245658	563181789	/nfs/dbraw/zinc/18/17/89/563181789.db2.gz	VGJUAMQHMGNVNK-UHFFFAOYSA-N	0	1	488.591	6.628	1	30		JKEFMN
N#CCCCOc1ccc2c3[nH]c(-c4c(C#N)cccc4C#N)nc3c3ccc(Cl)cc3c2c1	ZINC000045320485	563188015	/nfs/dbraw/zinc/18/80/15/563188015.db2.gz	GISCEVADMJJDKN-UHFFFAOYSA-N	0	1	461.912	6.616	1	30		JKEFMN
N#Cc1cccc(C#N)c1-c1nc2c([nH]1)c1ccc(OCCn3cccc3)cc1c1cc(Cl)ccc21	ZINC000045322207	563188473	/nfs/dbraw/zinc/18/84/73/563188473.db2.gz	FSEKJCKAEXKZSZ-UHFFFAOYSA-N	0	1	487.950	6.814	1	30		JKEFMN
CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CCCCCCCCCC	ZINC000049679264	563203113	/nfs/dbraw/zinc/20/31/13/563203113.db2.gz	SWNKLCPTBGSIDK-UHFFFAOYSA-O	0	1	478.719	8.258	1	30		JKEFMN
CCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CCCCCCCCCC	ZINC000049694384	563203151	/nfs/dbraw/zinc/20/31/51/563203151.db2.gz	KRXVLBSWJJJWDK-UHFFFAOYSA-O	0	1	450.665	7.478	1	30		JKEFMN
CCCCCCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000049762400	563203398	/nfs/dbraw/zinc/20/33/98/563203398.db2.gz	GGGQDTFIHHKBEH-UHFFFAOYSA-N	0	1	452.547	6.228	1	30		JKEFMN
CCCCCCCCCCCCN1C(=O)CSC12CCC(C(=O)[C@@H](N)Cc1ccccc1)CC2	ZINC000049888701	563204722	/nfs/dbraw/zinc/20/47/22/563204722.db2.gz	XXFVQWPLGWDJJA-QCRRVSAXSA-N	0	1	486.766	6.508	1	30		JKEFMN
C=CC(C)(C)c1cc(O)c2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O	ZINC000015148349	574413812	/nfs/dbraw/zinc/41/38/12/574413812.db2.gz	CLXFLUDZZDAVOS-UHFFFAOYSA-N	0	1	464.558	6.250	1	30	endogenous,in-man	JKEFMN
COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/[O-])O2)[C@H]2C(C)=CC(C)(C)[NH2+][C@@H]2C=C1	ZINC000028823353	581100618	/nfs/dbraw/zinc/10/06/18/581100618.db2.gz	RHOQTWMGMQTAML-FLEBPXKCSA-N	0	1	474.532	5.418	1	30		JKEFMN