smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCNC(=O)CN1CC(C(=O)[O-])C1	70569759	571697237	/nfs/dbraw/zinc/69/72/37/571697237.db2.gz	IVOJAYCXNCFMPN-UHFFFAOYSA-N	-1	0	196.206	-1.248	10	30		AAEERM
N#CCNC(=O)CN1CC(C(=O)[O-])C1	70569503	571697311	/nfs/dbraw/zinc/69/73/11/571697311.db2.gz	VHVXSGDMJADCMI-UHFFFAOYSA-N	-1	0	197.194	-1.357	10	30		AAEERM
C#CC(=O)N[C@H](CC(=O)OC)C(=O)[O-]	214193111	571730222	/nfs/dbraw/zinc/73/02/22/571730222.db2.gz	SWSIBDFUYSPGBG-RXMQYKEDSA-N	-1	0	199.162	-1.248	10	30		AAEERM
C#CC(=O)N[C@@H](CC(=O)OC)C(=O)[O-]	70906728	571739411	/nfs/dbraw/zinc/73/94/11/571739411.db2.gz	SWSIBDFUYSPGBG-YFKPBYRVSA-N	-1	0	199.162	-1.248	10	30		AAEERM
C=C(C(=O)[O-])[C@@H](O)[C@H]([NH3+])C(=O)[O-]	13353311	571743484	/nfs/dbraw/zinc/74/34/84/571743484.db2.gz	RSYBGFZORPFBEV-IUYQGCFVSA-N	-1	0	175.140	-1.600	10	30		AAEERM
C=C(C(=O)[O-])[C@H](O)[C@H]([NH3+])C(=O)[O-]	13353307	571743583	/nfs/dbraw/zinc/74/35/83/571743583.db2.gz	RSYBGFZORPFBEV-IMJSIDKUSA-N	-1	0	175.140	-1.600	10	30		AAEERM
C=C(C(=O)[O-])[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	13353319	571743722	/nfs/dbraw/zinc/74/37/22/571743722.db2.gz	RSYBGFZORPFBEV-QWWZWVQMSA-N	-1	0	175.140	-1.600	10	30		AAEERM
C=C(C(=O)[O-])[C@H](O)[C@@H]([NH3+])C(=O)[O-]	13353315	571743782	/nfs/dbraw/zinc/74/37/82/571743782.db2.gz	RSYBGFZORPFBEV-DMTCNVIQSA-N	-1	0	175.140	-1.600	10	30		AAEERM
O=C([O-])C=CC1=CC(=O)[C@H](O)[C@@H]1O	14650389	571758161	/nfs/dbraw/zinc/75/81/61/571758161.db2.gz	RKNWFOYVGFNOMG-DREYKADXSA-N	-1	0	184.147	-1.142	10	30		AAEERM
NC1=C(O)C(=O)CC(C(=O)[O-])C1	1532463	571774386	/nfs/dbraw/zinc/77/43/86/571774386.db2.gz	NTKDYXWKDJOXSZ-UJURSFKZSA-N	-1	0	171.152	-1.342	10	30		AAEERM
N#C[C@@H]1COCCN1Cc1nnn[n-]1	687721656	571778904	/nfs/dbraw/zinc/77/89/04/571778904.db2.gz	UEPCVOZLWOKFEY-ZCFIWIBFSA-N	-1	0	194.198	-1.076	10	30		AAEERM
N#Cc1c[nH]nc1[N-]S(N)(=O)=O	118846542	571782268	/nfs/dbraw/zinc/78/22/68/571782268.db2.gz	ZPFCITFQOCDZLB-UHFFFAOYSA-N	-1	0	187.184	-1.103	10	30		AAEERM
C#CCC(=O)NC[C@](C)(O)C(=O)[O-]	235738989	571807464	/nfs/dbraw/zinc/80/74/64/571807464.db2.gz	AGBKQGBPQPOFDQ-QMMMGPOBSA-N	-1	0	185.179	-1.039	10	30		AAEERM
N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	3650171	571817999	/nfs/dbraw/zinc/81/79/99/571817999.db2.gz	BBWFIUXRDWUZMZ-RSJOWCBRSA-N	-1	0	193.155	-3.320	10	30		AAEERM
[O-][N+]([O-])=C(CO)CO	5282295	571836350	/nfs/dbraw/zinc/83/63/50/571836350.db2.gz	TZJUYQQEZZOVJA-UHFFFAOYSA-N	-1	0	121.092	-1.689	10	30		AAEERM
CC(C)[C@H](NC(N=N)NN)C(=O)[O-]	28243900	571844501	/nfs/dbraw/zinc/84/45/01/571844501.db2.gz	RQFYXICWQNFXJQ-BYPYZUCNSA-N	-1	0	189.219	-1.622	10	30		AAEERM
CN(C)NC(N=N)NCC(=O)[O-]	28246065	571845435	/nfs/dbraw/zinc/84/54/35/571845435.db2.gz	PRSOUDWQTIEMSO-UHFFFAOYSA-N	-1	0	175.192	-2.044	10	30		AAEERM
C=C[C@@H](NCC(N)=O)C(=O)[O-]	301043229	571857784	/nfs/dbraw/zinc/85/77/84/571857784.db2.gz	LIKFRANQUWCYED-SCSAIBSYSA-N	-1	0	158.157	-1.300	10	30		AAEERM
C=C[C@H](NOCC(N)=O)C(=O)[O-]	301043877	571857845	/nfs/dbraw/zinc/85/78/45/571857845.db2.gz	LXYHHNZEWUSDMT-BYPYZUCNSA-N	-1	0	174.156	-1.368	10	30		AAEERM
C=C[C@@H](NOCC(N)=O)C(=O)[O-]	301043878	571858422	/nfs/dbraw/zinc/85/84/22/571858422.db2.gz	LXYHHNZEWUSDMT-SCSAIBSYSA-N	-1	0	174.156	-1.368	10	30		AAEERM
C=C[C@H](NCC(N)=O)C(=O)[O-]	301043226	571858441	/nfs/dbraw/zinc/85/84/41/571858441.db2.gz	LIKFRANQUWCYED-BYPYZUCNSA-N	-1	0	158.157	-1.300	10	30		AAEERM
C#CCC(=O)NC[C@@](C)(O)C(=O)[O-]	235382645	571861743	/nfs/dbraw/zinc/86/17/43/571861743.db2.gz	AGBKQGBPQPOFDQ-MRVPVSSYSA-N	-1	0	185.179	-1.039	10	30		AAEERM
C[C@@H](O)[C@H](/N=C/[C@H](O)CO)C(=O)[O-]	687727489	571894595	/nfs/dbraw/zinc/89/45/95/571894595.db2.gz	KGPZYSPOBQZCOR-VITNCFCYSA-N	-1	0	191.183	-1.756	10	30		AAEERM
N#CC=C([O-])C(=C(N)N)[N+](=O)[O-]	687727807	571897050	/nfs/dbraw/zinc/89/70/50/571897050.db2.gz	CVTONCBYKIZMJS-UHFFFAOYSA-N	-1	0	170.128	-1.168	10	30		AAEERM
O=C([O-])C#C[C@]1(O)C=C[C@H]([N+](=O)[O-])O1	687728173	571902873	/nfs/dbraw/zinc/90/28/73/571902873.db2.gz	YSPZZDWHNPBYLK-VDTYLAMSSA-N	-1	0	199.118	-1.048	10	30		AAEERM
O=C([O-])C#C[C@@]1(O)C=C[C@H]([N+](=O)[O-])O1	687728172	571903556	/nfs/dbraw/zinc/90/35/56/571903556.db2.gz	YSPZZDWHNPBYLK-IYSWYEEDSA-N	-1	0	199.118	-1.048	10	30		AAEERM
C/N=C(/NN)S(=O)(=O)[O-]	39136536	571903347	/nfs/dbraw/zinc/90/33/47/571903347.db2.gz	YUIBSEIQJBTTJC-UHFFFAOYSA-N	-1	0	153.163	-1.677	10	30		AAEERM
O=C([O-])C#C[C@]1(O)C=C[C@@H]([N+](=O)[O-])O1	687728171	571904021	/nfs/dbraw/zinc/90/40/21/571904021.db2.gz	YSPZZDWHNPBYLK-FSPLSTOPSA-N	-1	0	199.118	-1.048	10	30		AAEERM
O=C([O-])C#C[C@@]1(O)C=C[C@@H]([N+](=O)[O-])O1	687728170	571904658	/nfs/dbraw/zinc/90/46/58/571904658.db2.gz	YSPZZDWHNPBYLK-CAHLUQPWSA-N	-1	0	199.118	-1.048	10	30		AAEERM
N[C@@H](C(=O)[O-])C(=O)NO	104587630	571923381	/nfs/dbraw/zinc/92/33/81/571923381.db2.gz	TXTXEXIPTIODCU-PVQJCKRUSA-N	-1	0	134.091	-2.096	10	30		AAEERM
[O-]N=Cc1c(CO)no[n+]1[O-]	687757395	571953388	/nfs/dbraw/zinc/95/33/88/571953388.db2.gz	JTIMGDLCBGUPDR-UHFFFAOYSA-N	-1	0	159.101	-1.392	10	30		AAEERM
COC(=O)[C@@H](O)CC(=N[O-])[N+](=O)[O-]	687757281	571953758	/nfs/dbraw/zinc/95/37/58/571953758.db2.gz	KRQXQFQJYYIQOP-VKHMYHEASA-N	-1	0	192.127	-1.025	10	30		AAEERM
COC(=O)[C@H](O)CC(=N[O-])[N+](=O)[O-]	687757280	571954071	/nfs/dbraw/zinc/95/40/71/571954071.db2.gz	KRQXQFQJYYIQOP-GSVOUGTGSA-N	-1	0	192.127	-1.025	10	30		AAEERM
[O-]N=Cc1no[n+]([O-])c1CO	687757437	571955232	/nfs/dbraw/zinc/95/52/32/571955232.db2.gz	SEFGTOTWWFNVOT-UHFFFAOYSA-N	-1	0	159.101	-1.392	10	30		AAEERM
O=C1C=C([N+](=O)[O-])[N-]C(=O)C1=O	687758526	571956654	/nfs/dbraw/zinc/95/66/54/571956654.db2.gz	SNHUNCQAUKQKFP-UHFFFAOYSA-N	-1	0	170.080	-1.628	10	30		AAEERM
CNC(=O)C(C(=O)NC)=[N+]([O-])[O-]	687759133	571958442	/nfs/dbraw/zinc/95/84/42/571958442.db2.gz	DBXXIQLACGOGQS-UHFFFAOYSA-N	-1	0	175.144	-2.181	10	30		AAEERM
O=C1[N-]C=C([N+](=O)[O-])C(=O)C1=O	687759219	571959876	/nfs/dbraw/zinc/95/98/76/571959876.db2.gz	CACHCNFGTOJKCY-UHFFFAOYSA-N	-1	0	170.080	-1.628	10	30		AAEERM
COC[C@@H](N)C(=O)NO	88004446	571976120	/nfs/dbraw/zinc/97/61/20/571976120.db2.gz	HSEIUOWFUMAQGE-GSVOUGTGSA-N	-1	0	134.135	-1.535	10	30		AAEERM
COC[C@H](N)C(=O)NO	88004445	571976220	/nfs/dbraw/zinc/97/62/20/571976220.db2.gz	HSEIUOWFUMAQGE-VKHMYHEASA-N	-1	0	134.135	-1.535	10	30		AAEERM
C#CCC(=O)N[C@H](C(=O)[O-])[C@H](C)O	235543848	571979098	/nfs/dbraw/zinc/97/90/98/571979098.db2.gz	VUGWATGJZPMWRY-FSPLSTOPSA-N	-1	0	185.179	-1.040	10	30		AAEERM
C[C@H](O)C1CC(=O)C(O)=C1[O-]	13327645	571979645	/nfs/dbraw/zinc/97/96/45/571979645.db2.gz	JYDDAHDSJLLHSV-TYMKMJBOSA-N	-1	0	158.153	-1.402	10	30		AAEERM
N#Cc1ncn(C[C@@H](O)CC(=O)[O-])n1	135011389	571987463	/nfs/dbraw/zinc/98/74/63/571987463.db2.gz	VSTUTDWWHBGBIC-YFKPBYRVSA-N	-1	0	196.166	-1.015	10	30		AAEERM
O=C1CO[C@H](CO)C([O-])=C1O	13544073	571988014	/nfs/dbraw/zinc/98/80/14/571988014.db2.gz	CLDKGBMTBWSEPC-INEUFUBQSA-N	-1	0	160.125	-1.293	10	30		AAEERM
N#Cc1ncn(C[C@H](O)CC(=O)[O-])n1	135011368	571988337	/nfs/dbraw/zinc/98/83/37/571988337.db2.gz	VSTUTDWWHBGBIC-RXMQYKEDSA-N	-1	0	196.166	-1.015	10	30		AAEERM
N#C[C@@H]1C[S@](=O)C[C@H](C(=O)[O-])N1	76632890	572004947	/nfs/dbraw/zinc/00/49/47/572004947.db2.gz	OCAGQKYUQPJLEW-QKCHBMAPSA-N	-1	0	188.208	-1.316	10	30		AAEERM
[NH3+][C@@H](CO/N=C/C(=O)[O-])C(=O)[O-]	238600667	572027817	/nfs/dbraw/zinc/02/78/17/572027817.db2.gz	ATOGWJYDDONXFQ-COCXTYOSSA-N	-1	0	176.128	-1.515	10	30		AAEERM
C=CC[C@H](N)C(=O)[N-]S(C)(=O)=O	235050132	572040804	/nfs/dbraw/zinc/04/08/04/572040804.db2.gz	XSTLILDGSRIBNO-YFKPBYRVSA-N	-1	0	192.240	-1.034	10	30		AAEERM
N#CCOc1nc(=O)[n-]c(=O)[nH]1	33892102	572042499	/nfs/dbraw/zinc/04/24/99/572042499.db2.gz	BYVDEPONSBVYIL-UHFFFAOYSA-N	-1	0	168.112	-1.639	10	30		AAEERM
N=NC(N)N1CC[C@@H](C(=O)[O-])C1	33992199	572046792	/nfs/dbraw/zinc/04/67/92/572046792.db2.gz	IPJATBLNDJRHEY-SCSAIBSYSA-N	-1	0	172.188	-1.419	10	30		AAEERM
O=C[C@H](O)[C@H](O)C(=O)[O-]	34194041	572061508	/nfs/dbraw/zinc/06/15/08/572061508.db2.gz	JYPFTOPPKDHQEW-HRFVKAFMSA-N	-1	0	134.087	-2.008	10	30		AAEERM
CC1=NN(C(=N)N)C(=O)/C1=N\[O-]	16917104	572081102	/nfs/dbraw/zinc/08/11/02/572081102.db2.gz	VRZAGLUECCZQSH-OQFOIZHKSA-N	-1	0	169.144	-1.072	10	30		AAEERM
C#CC(=O)NC[C@@](C)(O)CC(=O)[O-]	84999976	572096159	/nfs/dbraw/zinc/09/61/59/572096159.db2.gz	SOWSCYKTJIURIS-QMMMGPOBSA-N	-1	0	185.179	-1.039	10	30		AAEERM
C#CC(=O)NC[C@](C)(O)CC(=O)[O-]	84999974	572096592	/nfs/dbraw/zinc/09/65/92/572096592.db2.gz	SOWSCYKTJIURIS-MRVPVSSYSA-N	-1	0	185.179	-1.039	10	30		AAEERM
CC1(C(=O)NO)OCC(O)CO1	238228058	572097683	/nfs/dbraw/zinc/09/76/83/572097683.db2.gz	HDDMNKWVRMHGDQ-UHFFFAOYSA-N	-1	0	177.156	-1.384	10	30		AAEERM
C[C@@]1(C(=O)NO)OC[C@@H](CO)O1	238474512	572104559	/nfs/dbraw/zinc/10/45/59/572104559.db2.gz	CSFOFKKKAYYZAZ-INEUFUBQSA-N	-1	0	177.156	-1.384	10	30		AAEERM
C[C@@]1(C(=O)NO)OC[C@H](CO)O1	238474529	572104912	/nfs/dbraw/zinc/10/49/12/572104912.db2.gz	CSFOFKKKAYYZAZ-UJURSFKZSA-N	-1	0	177.156	-1.384	10	30		AAEERM
NC(=O)OC[C@@H](N)C(=O)NO	238580925	572116047	/nfs/dbraw/zinc/11/60/47/572116047.db2.gz	AYBWAAXTYCAPOV-UWTATZPHSA-N	-1	0	163.133	-2.086	10	30		AAEERM
C=C[C@@H](NCC(=O)NC)C(=O)[O-]	300947056	572120785	/nfs/dbraw/zinc/12/07/85/572120785.db2.gz	FKZJMJJMOWPLOX-RXMQYKEDSA-N	-1	0	172.184	-1.039	10	30		AAEERM
C=C[C@H](NCC(=O)NC)C(=O)[O-]	300947060	572120645	/nfs/dbraw/zinc/12/06/45/572120645.db2.gz	FKZJMJJMOWPLOX-YFKPBYRVSA-N	-1	0	172.184	-1.039	10	30		AAEERM
COC(=O)[C@]1(CO)CC(=O)N1O	137740525	572199836	/nfs/dbraw/zinc/19/98/36/572199836.db2.gz	CKUWQKVQZAJECB-ZCFIWIBFSA-N	-1	0	175.140	-1.488	10	30		AAEERM
COC(=O)[C@@]1(CO)CC(=O)N1O	137740615	572200119	/nfs/dbraw/zinc/20/01/19/572200119.db2.gz	CKUWQKVQZAJECB-LURJTMIESA-N	-1	0	175.140	-1.488	10	30		AAEERM
C#CCO[N-]C(=O)C1=NNC(=O)C1	307048610	572331505	/nfs/dbraw/zinc/33/15/05/572331505.db2.gz	BJXXVXNDMUYEAR-UHFFFAOYSA-N	-1	0	181.151	-1.457	10	30		AAEERM
N#CCN1CCN(CC(=O)[O-])C(=O)C1	60050776	572332607	/nfs/dbraw/zinc/33/26/07/572332607.db2.gz	LCLGJVVYMLFSNU-UHFFFAOYSA-N	-1	0	197.194	-1.261	10	30		AAEERM
COCC(=O)NCCC(=O)NO	307989834	572347517	/nfs/dbraw/zinc/34/75/17/572347517.db2.gz	SQAONTDAGGHHDM-UHFFFAOYSA-N	-1	0	176.172	-1.356	10	30		AAEERM
C#CCONC(=O)NCC(=O)[O-]	307985564	572351471	/nfs/dbraw/zinc/35/14/71/572351471.db2.gz	QXPALSNLVIFOML-UHFFFAOYSA-N	-1	0	172.140	-1.065	10	30		AAEERM
C=C1C[C@](O)(C(=O)[O-])C[C@H](O)[C@H]1O	307176607	572366095	/nfs/dbraw/zinc/36/60/95/572366095.db2.gz	YMIIWHAOLONOFW-VMHSAVOQSA-N	-1	0	188.179	-1.126	10	30		AAEERM
C=C1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O	307176606	572378756	/nfs/dbraw/zinc/37/87/56/572378756.db2.gz	YMIIWHAOLONOFW-GKROBHDKSA-N	-1	0	188.179	-1.126	10	30		AAEERM
O=C([O-])C(=O)C(O)C(=O)CO	238683286	572382849	/nfs/dbraw/zinc/38/28/49/572382849.db2.gz	ZBKBEDLYBOZCHV-ARJAWSKDSA-N	-1	0	162.097	-1.040	10	30		AAEERM
C=CCNC(=O)[C@@H](O)[C@H](O)C(=O)[O-]	238701263	572389660	/nfs/dbraw/zinc/38/96/60/572389660.db2.gz	BERGGNVGMKDJAF-WHFBIAKZSA-N	-1	0	189.167	-1.905	10	30		AAEERM
C#CCOC(=O)N[C@H](CO)C(=O)[O-]	238702170	572398415	/nfs/dbraw/zinc/39/84/15/572398415.db2.gz	JIQAVHIKKPQDBZ-RXMQYKEDSA-N	-1	0	187.151	-1.209	10	30		AAEERM
C=CCNC(=O)[C@H](O)[C@@H](O)C(=O)[O-]	238715253	572409767	/nfs/dbraw/zinc/40/97/67/572409767.db2.gz	BERGGNVGMKDJAF-RFZPGFLSSA-N	-1	0	189.167	-1.905	10	30		AAEERM
C=CCNC(=O)[C@@H](O)[C@@H](O)C(=O)[O-]	238716849	572410193	/nfs/dbraw/zinc/41/01/93/572410193.db2.gz	BERGGNVGMKDJAF-CRCLSJGQSA-N	-1	0	189.167	-1.905	10	30		AAEERM
O=c1[n-]c(=O)c(NCC#CCO)n[nH]1	307230097	572418374	/nfs/dbraw/zinc/41/83/74/572418374.db2.gz	AKEZMGNUYPUBQK-UHFFFAOYSA-N	-1	0	196.166	-1.310	10	30		AAEERM
N#C[C@@H]1C[S@@](=O)C[C@H](C(=O)[O-])N1	76632895	572422748	/nfs/dbraw/zinc/42/27/48/572422748.db2.gz	OCAGQKYUQPJLEW-LLORDRAXSA-N	-1	0	188.208	-1.316	10	30		AAEERM
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C[C@@](C#N)(OS(=O)(=O)[O-])C(N)=O	238452766	573624613	/nfs/dbraw/zinc/62/46/13/573624613.db2.gz	GWVBYCBEXSKLSZ-BYPYZUCNSA-N	-1	0	194.168	-1.427	10	30		AAEERM
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C#CCN(CC#N)C(=O)C(=O)C(=O)[O-]	308654379	573644196	/nfs/dbraw/zinc/64/41/96/573644196.db2.gz	NBDQJVXKGXALHT-UHFFFAOYSA-N	-1	0	194.146	-1.375	10	30		AAEERM
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C[C@@H](O)[C@@H](C=O)OS(=O)(=O)[O-]	238465982	573652417	/nfs/dbraw/zinc/65/24/17/573652417.db2.gz	UQMSGFDQKSMBDR-QWWZWVQMSA-N	-1	0	184.169	-1.246	10	30		AAEERM
C[C@H](O)[C@@H](O)C(=O)/C=N/[O-]	238471142	573654662	/nfs/dbraw/zinc/65/46/62/573654662.db2.gz	ILPGCIHPBDMEEL-GQPFTZMHSA-N	-1	0	147.130	-1.243	10	30		AAEERM
C[C@](C#N)(OS(=O)(=O)[O-])C(N)=O	238471850	573662089	/nfs/dbraw/zinc/66/20/89/573662089.db2.gz	GWVBYCBEXSKLSZ-SCSAIBSYSA-N	-1	0	194.168	-1.427	10	30		AAEERM
N#Cc1nn(CC(N)=O)cc1[O-]	259546566	573665040	/nfs/dbraw/zinc/66/50/40/573665040.db2.gz	BHBDZZOYHDDLJB-UHFFFAOYSA-N	-1	0	166.140	-1.054	10	30		AAEERM
C#CCC(=O)N1CC[NH2+]C[C@@H]1C(=O)[O-]	236462384	573688689	/nfs/dbraw/zinc/68/86/89/573688689.db2.gz	BDIYDZHDVYFNHU-SSDOTTSWSA-N	-1	0	196.206	-1.105	10	30		AAEERM
N#CCS(=O)(=O)NCC(=O)[O-]	83913903	573699719	/nfs/dbraw/zinc/69/97/19/573699719.db2.gz	NNRXBGULEOGKAU-UHFFFAOYSA-N	-1	0	178.169	-1.486	10	30		AAEERM
C=C(C[N@H+]1C[C@H](O)[C@H](O)C1)C(=O)[O-]	236572950	573717548	/nfs/dbraw/zinc/71/75/48/573717548.db2.gz	MZTSSQKPIDMTMM-KNVOCYPGSA-N	-1	0	187.195	-1.335	10	30		AAEERM
C=C[C@@H]1[C@@H](N)C(=O)N1S(=O)(=O)[O-]	142968692	573721984	/nfs/dbraw/zinc/72/19/84/573721984.db2.gz	UVVJNDGUNBDYPL-QWWZWVQMSA-N	-1	0	192.196	-1.487	10	30		AAEERM
C=C[C@H]1[C@@H](N)C(=O)N1S(=O)(=O)[O-]	142968885	573722756	/nfs/dbraw/zinc/72/27/56/573722756.db2.gz	UVVJNDGUNBDYPL-IUYQGCFVSA-N	-1	0	192.196	-1.487	10	30		AAEERM
Nc1nc(C=NO)[n-]c(=O)n1	142906264	573724687	/nfs/dbraw/zinc/72/46/87/573724687.db2.gz	MYJQKFLXRYPJJO-LZCJLJQNSA-N	-1	0	155.117	-1.445	10	30		AAEERM
N#CC(=N[O-])C(=O)OC[C@@H](O)CO	393558621	573733953	/nfs/dbraw/zinc/73/39/53/573733953.db2.gz	UXUSHJIOEXNFNL-BYPYZUCNSA-N	-1	0	188.139	-1.763	10	30		AAEERM
CC(=O)NC1=CC(=O)C(=O)NC1=O	238071401	573740946	/nfs/dbraw/zinc/74/09/46/573740946.db2.gz	BNNCKDWTZUHENP-UHFFFAOYSA-N	-1	0	182.135	-1.768	10	30		AAEERM
C=CCNC1C(=O)NC(=O)N=C1[O-]	238071900	573740911	/nfs/dbraw/zinc/74/09/11/573740911.db2.gz	NIYMANJSXFQABR-UHFFFAOYSA-N	-1	0	183.167	-1.503	10	30		AAEERM
[O-]N=C[C@H](O)[C@@H](O)[C@H](O)CO	393650651	573764759	/nfs/dbraw/zinc/76/47/59/573764759.db2.gz	OKDOWAAKOUUJPX-VPENINKCSA-N	-1	0	165.145	-2.479	10	30		AAEERM
C[C@H](ON)C(=O)NCC#CC(=O)[O-]	717555480	573772093	/nfs/dbraw/zinc/77/20/93/573772093.db2.gz	AVVJRNPIIGXALD-YFKPBYRVSA-N	-1	0	186.167	-1.531	10	30		AAEERM
Cc1c(C#N)c(=O)[n-]c(=O)n1N	238517576	573790294	/nfs/dbraw/zinc/79/02/94/573790294.db2.gz	LUFHDEUYQGHBJS-UHFFFAOYSA-N	-1	0	166.140	-1.570	10	30		AAEERM
Cc1nnn(CC(=N/[O-])/C(N)=N/O)n1	238524304	573821946	/nfs/dbraw/zinc/82/19/46/573821946.db2.gz	LDVHAKHSDFBXMA-WTKPLQERSA-N	-1	0	199.174	-1.442	10	30		AAEERM
C#CCONC(=O)NOCC(=O)[O-]	308452371	573850008	/nfs/dbraw/zinc/85/00/08/573850008.db2.gz	DWRFNSAKVCFWIQ-UHFFFAOYSA-N	-1	0	188.139	-1.133	10	30		AAEERM
N#C[C@](N)(C(N)=O)S(=O)(=O)[O-]	238547266	573862946	/nfs/dbraw/zinc/86/29/46/573862946.db2.gz	HONBPWHGODOZMU-GSVOUGTGSA-N	-1	0	179.157	-2.462	10	30		AAEERM
N#Cc1ncn(C[C@H](O)C(=O)[O-])n1	306195071	573931190	/nfs/dbraw/zinc/93/11/90/573931190.db2.gz	YBPAISIJWXVGEU-BYPYZUCNSA-N	-1	0	182.139	-1.405	10	30		AAEERM
N#C[C@@H]1CN[C@@H](C(=O)[O-])CO1	87505651	573931263	/nfs/dbraw/zinc/93/12/63/573931263.db2.gz	KCIPIRNTSTYNLV-RFZPGFLSSA-N	-1	0	156.141	-1.048	10	30		AAEERM
N#C[C@H]1CN[C@H](C(=O)[O-])CO1	87505654	573931417	/nfs/dbraw/zinc/93/14/17/573931417.db2.gz	KCIPIRNTSTYNLV-WHFBIAKZSA-N	-1	0	156.141	-1.048	10	30		AAEERM
OC[C@H]1O[C@H](S)[C@H](O)[C@H](O)[C@@H]1O	100686992	573935169	/nfs/dbraw/zinc/93/51/69/573935169.db2.gz	JUSMHIGDXPKSID-QZABAPFNSA-N	-1	0	196.224	-2.284	10	30		AAEERM
CC(=O)/C(=N/[O-])C(N)=O	104081953	573950731	/nfs/dbraw/zinc/95/07/31/573950731.db2.gz	UKYBHEPQCODSCP-UTCJRWHESA-N	-1	0	130.103	-1.109	10	30		AAEERM
C[C@H](C(=O)[O-])S(=O)(=O)NCC#N	42523867	573964065	/nfs/dbraw/zinc/96/40/65/573964065.db2.gz	NNXPOMYSFMQDSO-SCSAIBSYSA-N	-1	0	192.196	-1.098	10	30		AAEERM
N#CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	82254890	573991707	/nfs/dbraw/zinc/99/17/07/573991707.db2.gz	WDSWXLWPZUKNON-BYPYZUCNSA-N	-1	0	199.166	-1.655	10	30		AAEERM
N#CCC(=O)N[C@H](CC(N)=O)C(=O)[O-]	82254891	573994390	/nfs/dbraw/zinc/99/43/90/573994390.db2.gz	WDSWXLWPZUKNON-SCSAIBSYSA-N	-1	0	199.166	-1.655	10	30		AAEERM
[NH3+]CC(=O)N([O-])[C@@H](C=C=O)C(=O)[O-]	238601950	574045932	/nfs/dbraw/zinc/04/59/32/574045932.db2.gz	KPEXHSSPYULFLL-BYPYZUCNSA-N	-1	0	188.139	-1.996	10	30		AAEERM
[NH3+]CC(=O)N([O-])[C@H](C=C=O)C(=O)[O-]	238601971	574046126	/nfs/dbraw/zinc/04/61/26/574046126.db2.gz	KPEXHSSPYULFLL-SCSAIBSYSA-N	-1	0	188.139	-1.996	10	30		AAEERM
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	8580035	574412924	/nfs/dbraw/zinc/41/29/24/574412924.db2.gz	IAJILQKETJEXLJ-AIHAYLRMSA-N	-1	0	194.139	-3.287	10	30	endogenous,in-vitro	AAEERM
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	11616410	574412960	/nfs/dbraw/zinc/41/29/60/574412960.db2.gz	IAJILQKETJEXLJ-TXICZTDVSA-N	-1	0	194.139	-3.287	10	30	endogenous,in-vitro	AAEERM
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	95661125	574417128	/nfs/dbraw/zinc/41/71/28/574417128.db2.gz	IAJILQKETJEXLJ-SQOUGZDYSA-N	-1	0	194.139	-3.287	10	30	endogenous,in-vitro	AAEERM
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	100299188	574417255	/nfs/dbraw/zinc/41/72/55/574417255.db2.gz	IAJILQKETJEXLJ-KKQCNMDGSA-N	-1	0	194.139	-3.287	10	30	endogenous,in-vitro	AAEERM
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	100299176	574417260	/nfs/dbraw/zinc/41/72/60/574417260.db2.gz	IAJILQKETJEXLJ-NRXMZTRTSA-N	-1	0	194.139	-3.287	10	30	endogenous,in-vitro	AAEERM
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	100389567	574418487	/nfs/dbraw/zinc/41/84/87/574418487.db2.gz	IAJILQKETJEXLJ-MGCNEYSASA-N	-1	0	194.139	-3.287	10	30	endogenous,in-vitro	AAEERM
C[C@H](C=O)N(C)C(=O)c1nnn[n-]1	714688712	1450249315	/nfs/dbraw/zinc/24/93/15/1450249315.db2.gz	AZSOLFZYQLZZIP-SCSAIBSYSA-N	-1	0	183.171	-1.141	10	30		AAEERM
C#CCN(CC#C)C(=O)c1nnn[n-]1	688077921	1450421010	/nfs/dbraw/zinc/42/10/10/1450421010.db2.gz	ASAMWIDGGYKBNL-UHFFFAOYSA-N	-1	0	189.178	-1.092	10	30		AAEERM
N#C[C@H]1COCCN1Cc1nn[n-]n1	687721655	1441826041	/nfs/dbraw/zinc/82/60/41/1441826041.db2.gz	UEPCVOZLWOKFEY-LURJTMIESA-N	-1	0	194.198	-1.076	10	30		AAEERM
C#CCO[N-]C(=O)[C@@H]1COC(=O)N1	855606958	582502711	/nfs/dbraw/zinc/50/27/11/582502711.db2.gz	SVKBTNYFDGAXSK-YFKPBYRVSA-N	-1	0	184.151	-1.224	10	30		AAEERM
C#CCO[N-]C(=O)[C@H]1COC(=O)N1	855606957	582503132	/nfs/dbraw/zinc/50/31/32/582503132.db2.gz	SVKBTNYFDGAXSK-RXMQYKEDSA-N	-1	0	184.151	-1.224	10	30		AAEERM
N#C[C@@H](N)c1nn[n-]n1	260976811	1442343855	/nfs/dbraw/zinc/34/38/55/1442343855.db2.gz	MDWHOHTXRCPSIK-UWTATZPHSA-N	-1	0	124.107	-1.277	10	30		AAEERM
C=C[C@H](CO)NC(=O)c1cc(=O)[nH][n-]1	856274899	583255598	/nfs/dbraw/zinc/25/55/98/583255598.db2.gz	HMBGWNRDNGGQBW-RXMQYKEDSA-N	-1	0	197.194	-1.475	10	30		AAEERM
N#C[C@@H](CN)c1nn[n-]n1	260965359	1443382748	/nfs/dbraw/zinc/38/27/48/1443382748.db2.gz	JPYWXOVHTWGSHY-GSVOUGTGSA-N	-1	0	138.134	-1.234	10	30		AAEERM
C#C[C@@H](CO)NC(=O)c1nnn[n-]1	718166323	1443450996	/nfs/dbraw/zinc/45/09/96/1443450996.db2.gz	WJOMLHWYKVFBPD-BYPYZUCNSA-N	-1	0	181.155	-2.076	10	30		AAEERM
C#CC[C@H](O)CNC(=O)c1nnn[n-]1	717940865	1443869094	/nfs/dbraw/zinc/86/90/94/1443869094.db2.gz	ALTQZEQTHBCAIL-YFKPBYRVSA-N	-1	0	195.182	-1.686	10	30		AAEERM
C#CC(=O)NCCCc1nn[n-]n1	692917182	1443907344	/nfs/dbraw/zinc/90/73/44/1443907344.db2.gz	ICIRGEDBYGMFPP-UHFFFAOYSA-N	-1	0	179.183	-1.118	10	30		AAEERM
C=C[C@@H](CO)NC(=O)c1nnn[n-]1	717508631	1444030925	/nfs/dbraw/zinc/03/09/25/1444030925.db2.gz	PETVMOLLULSYRQ-BYPYZUCNSA-N	-1	0	183.171	-1.524	10	30		AAEERM
C=C(CO)C(=O)NCc1n[n-]c(=N)o1	393687969	1188821625	/nfs/dbraw/zinc/82/16/25/1188821625.db2.gz	IFNCJHIACHFJJA-UHFFFAOYSA-N	-1	0	198.182	-1.353	10	30		AAEERM
N#C[C@H](N)Cc1nn[n-]n1	211893108	1446981135	/nfs/dbraw/zinc/98/11/35/1446981135.db2.gz	QMOXXRMHEIXZOP-GSVOUGTGSA-N	-1	0	138.134	-1.407	10	30		AAEERM
C#CC(=O)N(C)CCc1nn[n-]n1	708250900	1449072934	/nfs/dbraw/zinc/07/29/34/1449072934.db2.gz	JYLHPPMMBATNNF-UHFFFAOYSA-N	-1	0	179.183	-1.166	10	30		AAEERM
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C(=O)[O-]	718133529	698065470	/nfs/dbraw/zinc/06/54/70/698065470.db2.gz	IQIPRCDQOIXRAM-VQVTYTSYSA-N	-1	0	197.190	-1.183	10	30		AAEERM
C#C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	718133528	698065453	/nfs/dbraw/zinc/06/54/53/698065453.db2.gz	IQIPRCDQOIXRAM-QYNIQEEDSA-N	-1	0	197.190	-1.183	10	30		AAEERM
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	718133530	698065777	/nfs/dbraw/zinc/06/57/77/698065777.db2.gz	IQIPRCDQOIXRAM-XVMARJQXSA-N	-1	0	197.190	-1.183	10	30		AAEERM
C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	718133527	698065787	/nfs/dbraw/zinc/06/57/87/698065787.db2.gz	IQIPRCDQOIXRAM-FSDSQADBSA-N	-1	0	197.190	-1.183	10	30		AAEERM
C#CCO[N-]C(=O)[C@]1(O)CCOC1	855606135	698130922	/nfs/dbraw/zinc/13/09/22/698130922.db2.gz	HZWSYDQYYOMHNH-QMMMGPOBSA-N	-1	0	185.179	-1.181	10	30		AAEERM
C#CCO[N-]C(=O)[C@@]1(O)CCOC1	855606134	698130934	/nfs/dbraw/zinc/13/09/34/698130934.db2.gz	HZWSYDQYYOMHNH-MRVPVSSYSA-N	-1	0	185.179	-1.181	10	30		AAEERM
C#CCO[N-]C(=O)[C@H]1CC(=O)N1	855605911	698130936	/nfs/dbraw/zinc/13/09/36/698130936.db2.gz	BSZMYLMSAUWCFD-RXMQYKEDSA-N	-1	0	168.152	-1.444	10	30		AAEERM
C#CCO[N-]C(=O)[C@@H]1CC(=O)N1	855605912	698130966	/nfs/dbraw/zinc/13/09/66/698130966.db2.gz	BSZMYLMSAUWCFD-YFKPBYRVSA-N	-1	0	168.152	-1.444	10	30		AAEERM
O=C[C@@H](O)[C@@H](O)CC(=O)C(=O)[O-]	1529842	342946612	/nfs/dbraw/zinc/94/66/12/342946612.db2.gz	IMUGYKFHMJLTOU-WVZVXSGGSA-N	-1	0	176.124	-2.049	10	30	in-vitro,metabolite	AAEERM
O=C[C@H](O)[C@@H](O)CC(=O)C(=O)[O-]	1529844	342946617	/nfs/dbraw/zinc/94/66/17/342946617.db2.gz	IMUGYKFHMJLTOU-UCORVYFPSA-N	-1	0	176.124	-2.049	10	30	in-vitro,metabolite	AAEERM
O=C[C@@H](O)[C@H](O)CC(=O)C(=O)[O-]	1529843	342946649	/nfs/dbraw/zinc/94/66/49/342946649.db2.gz	IMUGYKFHMJLTOU-NQXXGFSBSA-N	-1	0	176.124	-2.049	10	30	in-vitro,metabolite	AAEERM
C[C@H](NC(N=N)NN)C(=O)[O-]	28247535	343091896	/nfs/dbraw/zinc/09/18/96/343091896.db2.gz	SZLPXEIPKKJLGV-REOHCLBHSA-N	-1	0	161.165	-2.258	10	30		AAEERM
C#CC(=O)NOCC(=O)[O-]	68892886	343413199	/nfs/dbraw/zinc/41/31/99/343413199.db2.gz	KMSQPNGIRQGSBF-UHFFFAOYSA-N	-1	0	143.098	-1.248	10	30		AAEERM
C#CC(=O)N[C@H](CO)C(=O)[O-]	19474869	166010885	/nfs/dbraw/zinc/01/08/85/166010885.db2.gz	FWAQSCUNPFFWHA-SCSAIBSYSA-N	-1	0	157.125	-1.819	10	30		AAEERM
C#CC(=O)N[C@@H](CO)C(=O)[O-]	19474872	166010960	/nfs/dbraw/zinc/01/09/60/166010960.db2.gz	FWAQSCUNPFFWHA-BYPYZUCNSA-N	-1	0	157.125	-1.819	10	30		AAEERM
C#CC(=O)N[C@H](C(=O)[O-])[C@@H](C)O	19802747	166011064	/nfs/dbraw/zinc/01/10/64/166011064.db2.gz	HHQSCIBESUXNNH-XINAWCOVSA-N	-1	0	171.152	-1.430	10	30		AAEERM
C#CC(=O)NCC(=O)NCC(=O)[O-]	35384320	166011337	/nfs/dbraw/zinc/01/13/37/166011337.db2.gz	KAXYZHMVPXOJHV-UHFFFAOYSA-N	-1	0	184.151	-2.063	10	30		AAEERM
C#CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	19508535	166011480	/nfs/dbraw/zinc/01/14/80/166011480.db2.gz	HUDYFUAZDSPJCN-NTSWFWBYSA-N	-1	0	183.163	-1.334	10	30		AAEERM
C#CC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	19802745	166011488	/nfs/dbraw/zinc/01/14/88/166011488.db2.gz	HHQSCIBESUXNNH-INEUFUBQSA-N	-1	0	171.152	-1.430	10	30		AAEERM
C#CC(=O)N[C@@H](CCO)C(=O)[O-]	40697047	166011530	/nfs/dbraw/zinc/01/15/30/166011530.db2.gz	MCLULVNXGQVUPL-YFKPBYRVSA-N	-1	0	171.152	-1.429	10	30		AAEERM
C#CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	19438618	166011537	/nfs/dbraw/zinc/01/15/37/166011537.db2.gz	VXWBGESOBVQACF-YFKPBYRVSA-N	-1	0	198.178	-1.546	10	30		AAEERM
C#CC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	19514623	166011756	/nfs/dbraw/zinc/01/17/56/166011756.db2.gz	IKQPXQADJVGPDH-BYPYZUCNSA-N	-1	0	184.151	-1.936	10	30		AAEERM
C#CC(=O)N[C@H](C(=O)[O-])[C@H](C)O	19802748	166011922	/nfs/dbraw/zinc/01/19/22/166011922.db2.gz	HHQSCIBESUXNNH-NJGYIYPDSA-N	-1	0	171.152	-1.430	10	30		AAEERM
C#CC(=O)N[C@H](CCO)C(=O)[O-]	40697048	166011929	/nfs/dbraw/zinc/01/19/29/166011929.db2.gz	MCLULVNXGQVUPL-RXMQYKEDSA-N	-1	0	171.152	-1.429	10	30		AAEERM
C#CC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	19438616	166012030	/nfs/dbraw/zinc/01/20/30/166012030.db2.gz	VXWBGESOBVQACF-RXMQYKEDSA-N	-1	0	198.178	-1.546	10	30		AAEERM
C#CC(=O)N1CCN(CC(=O)[O-])CC1	35680242	166012038	/nfs/dbraw/zinc/01/20/38/166012038.db2.gz	YYIZCGLYCFUMLU-UHFFFAOYSA-N	-1	0	196.206	-1.152	10	30		AAEERM
C#CC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	19508529	166012216	/nfs/dbraw/zinc/01/22/16/166012216.db2.gz	HUDYFUAZDSPJCN-RITPCOANSA-N	-1	0	183.163	-1.334	10	30		AAEERM
C#CC(=O)N[C@H](CC(N)=O)C(=O)[O-]	19514621	166012405	/nfs/dbraw/zinc/01/24/05/166012405.db2.gz	IKQPXQADJVGPDH-SCSAIBSYSA-N	-1	0	184.151	-1.936	10	30		AAEERM
C#CC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	19508533	166012864	/nfs/dbraw/zinc/01/28/64/166012864.db2.gz	HUDYFUAZDSPJCN-PHDIDXHHSA-N	-1	0	183.163	-1.334	10	30		AAEERM
C#CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	19508531	166013229	/nfs/dbraw/zinc/01/32/29/166013229.db2.gz	HUDYFUAZDSPJCN-WDSKDSINSA-N	-1	0	183.163	-1.334	10	30		AAEERM
C#CC(=O)N[C@@H](C(=O)[O-])[C@H](C)O	19802746	166013262	/nfs/dbraw/zinc/01/32/62/166013262.db2.gz	HHQSCIBESUXNNH-UJURSFKZSA-N	-1	0	171.152	-1.430	10	30		AAEERM
C#CCN1C(=O)[N-]C(=O)C1=O	36333679	166020228	/nfs/dbraw/zinc/02/02/28/166020228.db2.gz	LCZUTAOMRIUINI-UHFFFAOYSA-N	-1	0	152.109	-1.302	10	30		AAEERM
C#CCNS(=O)(=O)CC(=O)[O-]	20245584	166025123	/nfs/dbraw/zinc/02/51/23/166025123.db2.gz	NSKAWZOAHLPKIE-UHFFFAOYSA-N	-1	0	177.181	-1.376	10	30		AAEERM
C#CCNc1n[nH]c(=O)[n-]c1=O	48727897	166028539	/nfs/dbraw/zinc/02/85/39/166028539.db2.gz	RUEGDFQSBJURAU-UHFFFAOYSA-N	-1	0	166.140	-1.497	10	30		AAEERM
C=C(C(=O)[O-])[C@@H](O)[C@@H](O)CO	64540963	166111754	/nfs/dbraw/zinc/11/17/54/166111754.db2.gz	AMRFBLDPDYTSFS-CRCLSJGQSA-N	-1	0	162.141	-1.659	10	30		AAEERM
C=C(C(=O)[O-])[C@H](O)[C@H](O)CO	64540957	166111919	/nfs/dbraw/zinc/11/19/19/166111919.db2.gz	AMRFBLDPDYTSFS-UHNVWZDZSA-N	-1	0	162.141	-1.659	10	30		AAEERM
C=C(C(=O)[O-])[C@H](O)[C@@H](O)CO	64540961	166111979	/nfs/dbraw/zinc/11/19/79/166111979.db2.gz	AMRFBLDPDYTSFS-WHFBIAKZSA-N	-1	0	162.141	-1.659	10	30		AAEERM
C=C(C(=O)[O-])[C@H](O)CO	13334812	166112029	/nfs/dbraw/zinc/11/20/29/166112029.db2.gz	OIWJREZAJZVGQN-SCSAIBSYSA-N	-1	0	132.115	-1.020	10	30		AAEERM
C=C(C(=O)[O-])[C@@H](O)CO	13334814	166112580	/nfs/dbraw/zinc/11/25/80/166112580.db2.gz	OIWJREZAJZVGQN-BYPYZUCNSA-N	-1	0	132.115	-1.020	10	30		AAEERM
C=C(C(=O)[O-])[C@@H](O)[C@H](O)CO	64540960	166112837	/nfs/dbraw/zinc/11/28/37/166112837.db2.gz	AMRFBLDPDYTSFS-RFZPGFLSSA-N	-1	0	162.141	-1.659	10	30		AAEERM
C=C(CC(CO)(CO)CO)C(=O)[O-]	72188036	166134284	/nfs/dbraw/zinc/13/42/84/166134284.db2.gz	KKERIIZXBWXOBW-UHFFFAOYSA-N	-1	0	190.195	-1.019	10	30		AAEERM
C=CCNC(=O)N[C@@H](CO)C(=O)[O-]	40521368	166182380	/nfs/dbraw/zinc/18/23/80/166182380.db2.gz	FUJXCHCGDNTVPB-YFKPBYRVSA-N	-1	0	188.183	-1.083	10	30		AAEERM
C=CCNC(=O)N[C@H](CO)C(=O)[O-]	40521370	166183417	/nfs/dbraw/zinc/18/34/17/166183417.db2.gz	FUJXCHCGDNTVPB-RXMQYKEDSA-N	-1	0	188.183	-1.083	10	30		AAEERM
C=CCn1c(=O)[n-]c(=O)[nH]c1=O	113267080	166208127	/nfs/dbraw/zinc/20/81/27/166208127.db2.gz	KLUMROWVGFRESW-UHFFFAOYSA-N	-1	0	169.140	-1.589	10	30		AAEERM
CC(=O)C(=NN)NN=c1[n-]nc[nH]1	75576206	166229862	/nfs/dbraw/zinc/22/98/62/166229862.db2.gz	WWFJNPVDDQZFNC-UHFFFAOYSA-N	-1	0	183.175	-1.418	10	30		AAEERM
C=C([O-])NC(=[NH2+])NCCC(=O)[O-]	28235255	166233979	/nfs/dbraw/zinc/23/39/79/166233979.db2.gz	GYLQHJYFGRKGOR-UHFFFAOYSA-N	-1	0	173.172	-1.088	10	30		AAEERM
CC(=O)N[C@@H](CC(=O)[O-])C(=O)NO	13533396	166277835	/nfs/dbraw/zinc/27/78/35/166277835.db2.gz	ULKUIBUUNZMAMV-BYPYZUCNSA-N	-1	0	190.155	-1.529	10	30		AAEERM
CC(=O)N[C@@H]1CC(=O)N([O-])C1=O	142245963	166280422	/nfs/dbraw/zinc/28/04/22/166280422.db2.gz	OTKGBSPJCMROIF-SCSAIBSYSA-N	-1	0	172.140	-1.361	10	30		AAEERM
CC(=O)N[C@H]1CC(=O)N([O-])C1=O	142246125	166281696	/nfs/dbraw/zinc/28/16/96/166281696.db2.gz	OTKGBSPJCMROIF-BYPYZUCNSA-N	-1	0	172.140	-1.361	10	30		AAEERM
CC(=O)N[C@H](CC(=O)[O-])C(=O)NO	13533400	166281894	/nfs/dbraw/zinc/28/18/94/166281894.db2.gz	ULKUIBUUNZMAMV-SCSAIBSYSA-N	-1	0	190.155	-1.529	10	30		AAEERM
CC(=O)C(=C[O-])C(N)=O	100123739	166297749	/nfs/dbraw/zinc/29/77/49/166297749.db2.gz	GKXDCRDXPLHDFG-SCSAIBSYSA-N	-1	0	129.115	-1.124	10	30		AAEERM
CC(=O)C(=C[O-])C(N)=O	100123742	166307454	/nfs/dbraw/zinc/30/74/54/166307454.db2.gz	GKXDCRDXPLHDFG-BYPYZUCNSA-N	-1	0	129.115	-1.124	10	30		AAEERM
CNC(N)=NC(=O)C(=O)[O-]	75529785	167894302	/nfs/dbraw/zinc/89/43/02/167894302.db2.gz	OJMVQZGIRPHIAH-UHFFFAOYSA-N	-1	0	145.118	-1.868	10	30		AAEERM
CNNOS(=O)(=O)[O-]	100516616	168025112	/nfs/dbraw/zinc/02/51/12/168025112.db2.gz	PNKROZQJODUVBZ-UHFFFAOYSA-N	-1	0	142.136	-1.555	10	30		AAEERM
COC(=O)C([N+](=O)[O-])=[N+]([O-])[O-]	15771887	168077631	/nfs/dbraw/zinc/07/76/31/168077631.db2.gz	CFBVQJKXEKPDCA-UHFFFAOYSA-N	-1	0	164.073	-1.266	10	30		AAEERM
CS(=O)(=O)CC[C@H](N)C(=O)NO	27105714	168291500	/nfs/dbraw/zinc/29/15/00/168291500.db2.gz	BYTUFYKBWBMCHW-BYPYZUCNSA-N	-1	0	196.228	-1.746	10	30		AAEERM
CS(=O)(=O)N/N=C/C(=O)[O-]	6425017	168292167	/nfs/dbraw/zinc/29/21/67/168292167.db2.gz	RMKGBFLJMMHGCR-DUXPYHPUSA-N	-1	0	166.158	-1.394	10	30		AAEERM
CS(=O)(=O)N/N=C\C(=O)[O-]	5373184	168292371	/nfs/dbraw/zinc/29/23/71/168292371.db2.gz	RMKGBFLJMMHGCR-RQOWECAXSA-N	-1	0	166.158	-1.394	10	30		AAEERM
C[C@@H](C(=O)[O-])S(=O)(=O)NCC#N	42523865	168328412	/nfs/dbraw/zinc/32/84/12/168328412.db2.gz	NNXPOMYSFMQDSO-BYPYZUCNSA-N	-1	0	192.196	-1.098	10	30		AAEERM
C[C@@H]([NH3+])C(=O)N([O-])CC(=O)[O-]	13588308	168357603	/nfs/dbraw/zinc/35/76/03/168357603.db2.gz	YULAFRXRGVGOAA-GSVOUGTGSA-N	-1	0	162.145	-1.364	10	30		AAEERM
C[C@@H](NC(N=N)NN)C(=O)[O-]	28246205	168373978	/nfs/dbraw/zinc/37/39/78/168373978.db2.gz	SZLPXEIPKKJLGV-UWTATZPHSA-N	-1	0	161.165	-2.258	10	30		AAEERM
C[C@@H](S)C(=O)N[C@H](CO)C(=O)[O-]	96030368	168401911	/nfs/dbraw/zinc/40/19/11/168401911.db2.gz	NGCWQOJBMCFVRB-QWWZWVQMSA-N	-1	0	193.224	-1.134	10	30	in-vitro	AAEERM
N#CCC(=O)NCS(=O)(=O)[O-]	83340324	169092344	/nfs/dbraw/zinc/09/23/44/169092344.db2.gz	HEAFIQRTLYPQOS-UHFFFAOYSA-N	-1	0	178.169	-1.138	10	30		AAEERM
N#CCN(CC#N)C(=O)C(=O)[O-]	20204622	169095597	/nfs/dbraw/zinc/09/55/97/169095597.db2.gz	RZVORLDKWLJTBJ-UHFFFAOYSA-N	-1	0	167.124	-1.053	10	30		AAEERM
N#CCNC(=O)C(=O)[O-]	20204664	169097276	/nfs/dbraw/zinc/09/72/76/169097276.db2.gz	RPQWBFSXXROKJO-UHFFFAOYSA-N	-1	0	128.087	-1.289	10	30		AAEERM
N#CCNS(=O)(=O)CC(=O)[O-]	42276713	169097925	/nfs/dbraw/zinc/09/79/25/169097925.db2.gz	PHOSCBVLYKMASI-UHFFFAOYSA-N	-1	0	178.169	-1.486	10	30		AAEERM
N#CCNS(=O)(=O)CCC(=O)[O-]	42361263	169098654	/nfs/dbraw/zinc/09/86/54/169098654.db2.gz	VZSRKTBLKFVKSX-UHFFFAOYSA-N	-1	0	192.196	-1.096	10	30		AAEERM
N#CCS(=O)(=O)c1nnc(N)[n-]1	8015648	169100797	/nfs/dbraw/zinc/10/07/97/169100797.db2.gz	JKGUIVAKGNOUDZ-UHFFFAOYSA-N	-1	0	187.184	-1.316	10	30		AAEERM
N#CCc1[n-]nnc1C(N)=O	39064745	169104017	/nfs/dbraw/zinc/10/40/17/169104017.db2.gz	LWWYVQKMRWFVSO-UHFFFAOYSA-N	-1	0	151.129	-1.030	10	30		AAEERM
N#CNC(=N)NCCC(=O)[O-]	28234943	169105928	/nfs/dbraw/zinc/10/59/28/169105928.db2.gz	HMYIJMXRYOLEIA-UHFFFAOYSA-N	-1	0	156.145	-1.154	10	30		AAEERM
N#Cc1[nH]c(=O)[n-]c1C(N)=O	238575600	169113020	/nfs/dbraw/zinc/11/30/20/169113020.db2.gz	WOUYLFXWWBXZJG-UHFFFAOYSA-N	-1	0	152.113	-1.326	10	30		AAEERM
N#Cc1cc(=O)[n-]c(=O)[nH]1	15116069	169114777	/nfs/dbraw/zinc/11/47/77/169114777.db2.gz	AEOOOOUAFJLGON-UHFFFAOYSA-N	-1	0	137.098	-1.065	10	30		AAEERM
N#Cc1cn(O)c(=O)[n-]c1=O	1604744	169129458	/nfs/dbraw/zinc/12/94/58/169129458.db2.gz	KBBHPBNRLMRHRI-UHFFFAOYSA-N	-1	0	153.097	-1.354	10	30		AAEERM
N#Cc1n[nH]c(=O)[n-]c1=O	39398376	169129789	/nfs/dbraw/zinc/12/97/89/169129789.db2.gz	BVMWROFZSRBWNR-UHFFFAOYSA-N	-1	0	138.086	-1.670	10	30		AAEERM
N/C(COP(=O)([O-])[O-])=N/O	26738858	169132017	/nfs/dbraw/zinc/13/20/17/169132017.db2.gz	RGTWPXHBFMRQRP-UHFFFAOYSA-N	-1	0	170.061	-1.158	10	30		AAEERM
N/C(=N\O)c1n[nH]nc1N	5893363	169132166	/nfs/dbraw/zinc/13/21/66/169132166.db2.gz	DWAXIUNUGABIEX-UHFFFAOYSA-N	-1	0	142.122	-1.519	10	30		AAEERM
N/C(C[NH2+]CCC(=O)[O-])=N\O	49613995	169132925	/nfs/dbraw/zinc/13/29/25/169132925.db2.gz	GEIZBGFHDOLIMU-UHFFFAOYSA-N	-1	0	161.161	-1.203	10	30		AAEERM
N/C(C[NH2+]CC(=O)[O-])=N\O	49605638	169133316	/nfs/dbraw/zinc/13/33/16/169133316.db2.gz	XQFOWBYTHIHBCO-UHFFFAOYSA-N	-1	0	147.134	-1.593	10	30		AAEERM
N/N=C/S(=O)(=O)[O-]	97950188	169133886	/nfs/dbraw/zinc/13/38/86/169133886.db2.gz	OCUALGGRTZGVPG-HNQUOIGGSA-N	-1	0	124.121	-1.224	10	30		AAEERM
NNC=C1C(=O)[N-]C(=O)NC1=O	103235888	169134111	/nfs/dbraw/zinc/13/41/11/169134111.db2.gz	NTPVENJLTFSAGR-LREOWRDNSA-N	-1	0	170.128	-2.087	10	30		AAEERM
N=NC(NCCO)NCC(=O)[O-]	28244874	169134979	/nfs/dbraw/zinc/13/49/79/169134979.db2.gz	SKHZLOWGNXLTMJ-UHFFFAOYSA-N	-1	0	176.176	-2.528	10	30		AAEERM
NC(=N\O)/C(=N/[O-])c1nonc1N	100420494	169146625	/nfs/dbraw/zinc/14/66/25/169146625.db2.gz	NYMILQMQRBIEKM-LREOWRDNSA-N	-1	0	186.131	-1.424	10	30		AAEERM
NC(=O)C1=C([O-])[C@H](O)[C@H](O)C1=O	100291636	169148131	/nfs/dbraw/zinc/14/81/31/169148131.db2.gz	AHXZTYYOEANSFQ-UHNVWZDZSA-N	-1	0	173.124	-2.412	10	30		AAEERM
NC(=O)C1=C([O-])[C@@H](O)[C@@H](O)C1=O	39124122	169148208	/nfs/dbraw/zinc/14/82/08/169148208.db2.gz	AHXZTYYOEANSFQ-CRCLSJGQSA-N	-1	0	173.124	-2.412	10	30		AAEERM
NC(=O)C[C@H](N)C(=O)NO	13548388	169152725	/nfs/dbraw/zinc/15/27/25/169152725.db2.gz	DHIFUYFERUDMAF-REOHCLBHSA-N	-1	0	147.134	-2.306	10	30		AAEERM
NC(=O)n1[n-]nc(C=O)c1=O	100210650	169156604	/nfs/dbraw/zinc/15/66/04/169156604.db2.gz	LSWMAUHPNLZFOK-REOHCLBHSA-N	-1	0	156.101	-1.158	10	30		AAEERM
NC(=O)n1[n-]nc(C=O)c1=O	100210646	169156892	/nfs/dbraw/zinc/15/68/92/169156892.db2.gz	LSWMAUHPNLZFOK-UWTATZPHSA-N	-1	0	156.101	-1.158	10	30		AAEERM
NCc1nnc(C#CC(=O)[O-])o1	83339836	169231528	/nfs/dbraw/zinc/23/15/28/169231528.db2.gz	ZCJHXXXCKDWVTN-UHFFFAOYSA-N	-1	0	167.124	-1.036	10	30		AAEERM
N=NC(NN)NCC(=O)[O-]	3946896	169233638	/nfs/dbraw/zinc/23/36/38/169233638.db2.gz	ISDMMAMTIMFUKA-UHFFFAOYSA-N	-1	0	147.138	-2.646	10	30		AAEERM
N=NC(NN)NCCC(=O)[O-]	28245125	169233991	/nfs/dbraw/zinc/23/39/91/169233991.db2.gz	PLCWUGVOZVCBPA-UHFFFAOYSA-N	-1	0	161.165	-2.256	10	30		AAEERM
N=NC(NN)NCCCC(=O)[O-]	28245076	169234123	/nfs/dbraw/zinc/23/41/23/169234123.db2.gz	JXVARBBZVCDYLH-UHFFFAOYSA-N	-1	0	175.192	-1.866	10	30		AAEERM
[NH3+][C@@H](C#C[P@@](=O)([O-])O)C(=O)[O-]	13650382	169242102	/nfs/dbraw/zinc/24/21/02/169242102.db2.gz	KOSBXQRUOYCLQQ-VKHMYHEASA-N	-1	0	179.068	-1.463	10	30		AAEERM
[NH3+][C@@H](CC#C[P@@](=O)([O-])O)C(=O)[O-]	26675463	169242817	/nfs/dbraw/zinc/24/28/17/169242817.db2.gz	LJVYHSHSGDZPDR-BYPYZUCNSA-N	-1	0	193.095	-1.073	10	30		AAEERM
N[C@@H](C=O)C(=O)[O-]	967974	169242895	/nfs/dbraw/zinc/24/28/95/169242895.db2.gz	XMTCKNXTTXDPJX-REOHCLBHSA-N	-1	0	103.077	-1.403	10	30	endogenous,in-man	AAEERM
[NH3+][C@@H](CC(=O)NO)P(=O)([O-])[O-]	28820463	169243360	/nfs/dbraw/zinc/24/33/60/169243360.db2.gz	OEJXQNNCFNLFQK-UWTATZPHSA-N	-1	0	184.088	-1.656	10	30		AAEERM
N[C@@H]1CC(=O)N([O-])C1=O	117510462	169250712	/nfs/dbraw/zinc/25/07/12/169250712.db2.gz	BWUBGRMKMAHYCO-UWTATZPHSA-N	-1	0	130.103	-1.538	10	30		AAEERM
N[C@@H]1C(=O)[N-]O[C@H]1C(=O)NO	39065610	169251100	/nfs/dbraw/zinc/25/11/00/169251100.db2.gz	UPYGFMGJDCNQCC-NHYDCYSISA-N	-1	0	161.117	-1.911	10	30		AAEERM
N[C@@H]1C(=O)[N-]O[C@@H]1C(=O)NO	39065614	169251114	/nfs/dbraw/zinc/25/11/14/169251114.db2.gz	UPYGFMGJDCNQCC-LWMBPPNESA-N	-1	0	161.117	-1.911	10	30		AAEERM
[NH3+][C@H](C(=O)[O-])[C@H](S)C(=O)[O-]	39059248	169261775	/nfs/dbraw/zinc/26/17/75/169261775.db2.gz	MWUQQPGZOPQTIX-LWMBPPNESA-N	-1	0	165.170	-1.219	10	30	in-vitro	AAEERM
[NH3+][C@H](C#C[P@@](=O)([O-])O)C(=O)[O-]	13650383	169262151	/nfs/dbraw/zinc/26/21/51/169262151.db2.gz	KOSBXQRUOYCLQQ-GSVOUGTGSA-N	-1	0	179.068	-1.463	10	30		AAEERM
[NH3+][C@H](C(=O)[O-])[C@@H](S)C(=O)[O-]	39059249	169262343	/nfs/dbraw/zinc/26/23/43/169262343.db2.gz	MWUQQPGZOPQTIX-NHYDCYSISA-N	-1	0	165.170	-1.219	10	30	in-vitro	AAEERM
[NH3+][C@H](CC(=O)NO)P(=O)([O-])[O-]	28820465	169263703	/nfs/dbraw/zinc/26/37/03/169263703.db2.gz	OEJXQNNCFNLFQK-REOHCLBHSA-N	-1	0	184.088	-1.656	10	30		AAEERM
[NH3+][C@H](CC#C[P@@](=O)([O-])O)C(=O)[O-]	26675465	169263773	/nfs/dbraw/zinc/26/37/73/169263773.db2.gz	LJVYHSHSGDZPDR-SCSAIBSYSA-N	-1	0	193.095	-1.073	10	30		AAEERM
N[C@H](C=O)C(=O)[O-]	3581296	169264073	/nfs/dbraw/zinc/26/40/73/169264073.db2.gz	XMTCKNXTTXDPJX-UWTATZPHSA-N	-1	0	103.077	-1.403	10	30	endogenous,in-man	AAEERM
N[C@H](CO)c1nnc(C#CC(=O)[O-])o1	83342627	169268756	/nfs/dbraw/zinc/26/87/56/169268756.db2.gz	USOMWHMLZXHZBX-SCSAIBSYSA-N	-1	0	197.150	-1.502	10	30		AAEERM
N[C@H]1C(=O)[N-]O[C@@H]1C(=O)NO	39065612	169270592	/nfs/dbraw/zinc/27/05/92/169270592.db2.gz	UPYGFMGJDCNQCC-NCGGTJAESA-N	-1	0	161.117	-1.911	10	30		AAEERM
N[C@H]1CC(=O)N([O-])C1=O	39094957	169270935	/nfs/dbraw/zinc/27/09/35/169270935.db2.gz	BWUBGRMKMAHYCO-REOHCLBHSA-N	-1	0	130.103	-1.538	10	30		AAEERM
N[C@H]1C(=O)[N-]O[C@H]1C(=O)NO	39065608	169271528	/nfs/dbraw/zinc/27/15/28/169271528.db2.gz	UPYGFMGJDCNQCC-JCYAYHJZSA-N	-1	0	161.117	-1.911	10	30		AAEERM
Nc1nnnn1/N=C/C(=O)[O-]	57353849	169311919	/nfs/dbraw/zinc/31/19/19/169311919.db2.gz	NQUSAEFCNTYFSA-ORCRQEGFSA-N	-1	0	156.105	-1.826	10	30		AAEERM
O=C(/C=N/[O-])c1c[nH]c(=O)[nH]c1=O	100102636	169316619	/nfs/dbraw/zinc/31/66/19/169316619.db2.gz	QLGBCVLRVIOEAF-KRXBUXKQSA-N	-1	0	183.123	-1.294	10	30		AAEERM
O=C(C[C@H](O)[P@@](=O)([O-])O)NO	28820461	169321350	/nfs/dbraw/zinc/32/13/50/169321350.db2.gz	IXTLPXIJEWXYCB-GSVOUGTGSA-N	-1	0	185.072	-1.622	10	30		AAEERM
O=C(C[C@@H](O)[P@@](=O)([O-])O)NO	28820459	169321609	/nfs/dbraw/zinc/32/16/09/169321609.db2.gz	IXTLPXIJEWXYCB-VKHMYHEASA-N	-1	0	185.072	-1.622	10	30		AAEERM
O=C(NO)[C@H](O)[P@@](=O)([O-])O	29400488	169330123	/nfs/dbraw/zinc/33/01/23/169330123.db2.gz	UQOREZNFZIFLRH-UWTATZPHSA-N	-1	0	171.045	-2.012	10	30		AAEERM
O=C(NO)[C@@H](O)[P@@](=O)([O-])O	29400485	169330333	/nfs/dbraw/zinc/33/03/33/169330333.db2.gz	UQOREZNFZIFLRH-REOHCLBHSA-N	-1	0	171.045	-2.012	10	30		AAEERM
O=C([O-])C1CC(=O)C(O)C(=O)C1	3869255	169335597	/nfs/dbraw/zinc/33/55/97/169335597.db2.gz	SLWWJZMPHJJOPH-RITPCOANSA-N	-1	0	172.136	-1.308	10	30		AAEERM
O=C([O-])C1CC(=O)C(O)C(=O)C1	5157163	169335937	/nfs/dbraw/zinc/33/59/37/169335937.db2.gz	SLWWJZMPHJJOPH-NTSWFWBYSA-N	-1	0	172.136	-1.308	10	30	in-vitro	AAEERM
O=C([O-])C1CC(=O)C(O)C(=O)C1	103687345	169336033	/nfs/dbraw/zinc/33/60/33/169336033.db2.gz	SLWWJZMPHJJOPH-WDSKDSINSA-N	-1	0	172.136	-1.308	10	30		AAEERM
O=C([O-])CCNC(=O)CC(=O)NO	13741605	169337978	/nfs/dbraw/zinc/33/79/78/169337978.db2.gz	NZOCXOGCRVPZTO-UHFFFAOYSA-N	-1	0	190.155	-1.527	10	30		AAEERM
O=C([O-])CNCC(=O)NO	104630845	169341337	/nfs/dbraw/zinc/34/13/37/169341337.db2.gz	KJEWGORHWAZNJH-UHFFFAOYSA-N	-1	0	148.118	-1.834	10	30		AAEERM
O=C([O-])C[C@H]1NC(=O)CN(O)C1=O	196363705	169343504	/nfs/dbraw/zinc/34/35/04/169343504.db2.gz	KQGOKNMAASPNHX-GSVOUGTGSA-N	-1	0	188.139	-1.823	10	30		AAEERM
O=C1C(O)=C([O-])C(O)C[C@@H]1O	100236763	169365859	/nfs/dbraw/zinc/36/58/59/169365859.db2.gz	YHPMNQOQULEBNK-DJSBZWDSSA-N	-1	0	160.125	-1.906	10	30		AAEERM
O=C1[N-]C(=O)[C@@H]([N+](=O)[O-])N1	39132649	169385100	/nfs/dbraw/zinc/38/51/00/169385100.db2.gz	YZJIHELJNUGFFX-PVQJCKRUSA-N	-1	0	145.074	-1.367	10	30		AAEERM
O=C1[N-]C(=O)[C@H]([N+](=O)[O-])N1	39132650	169385494	/nfs/dbraw/zinc/38/54/94/169385494.db2.gz	YZJIHELJNUGFFX-SFOWXEAESA-N	-1	0	145.074	-1.367	10	30		AAEERM
O=C1[C@@H]([P@@](=O)([O-])O)C[C@H](O)N1O	13369277	169392515	/nfs/dbraw/zinc/39/25/15/169392515.db2.gz	CGWBGDOPBYWJKZ-HRFVKAFMSA-N	-1	0	197.083	-1.527	10	30	in-vitro	AAEERM
O=C1[C@@H]([P@@](=O)([O-])O)C[C@@H](O)N1O	13369274	169392646	/nfs/dbraw/zinc/39/26/46/169392646.db2.gz	CGWBGDOPBYWJKZ-STHAYSLISA-N	-1	0	197.083	-1.527	10	30		AAEERM
O=C1[C@H]([P@@](=O)([O-])O)C[C@@H](O)N1O	13369276	169393308	/nfs/dbraw/zinc/39/33/08/169393308.db2.gz	CGWBGDOPBYWJKZ-PWNYCUMCSA-N	-1	0	197.083	-1.527	10	30		AAEERM
O=C1[C@H]([P@@](=O)([O-])O)C[C@H](O)N1O	13369279	169393688	/nfs/dbraw/zinc/39/36/88/169393688.db2.gz	CGWBGDOPBYWJKZ-GBXIJSLDSA-N	-1	0	197.083	-1.527	10	30		AAEERM
O=CCn1cc([N+](=O)[O-])c(=O)[n-]c1=O	1569760	169397604	/nfs/dbraw/zinc/39/76/04/169397604.db2.gz	IIJBTCDOPUNMQQ-UHFFFAOYSA-N	-1	0	199.122	-1.356	10	30		AAEERM
O=CC1=C([O-])COC1=O	39234398	169399204	/nfs/dbraw/zinc/39/92/04/169399204.db2.gz	INFLAPGKHOBXEP-GSVOUGTGSA-N	-1	0	128.083	-1.073	10	30		AAEERM
O=C[C@@H](O)[C@H](O)C(=O)[O-]	34194043	169399206	/nfs/dbraw/zinc/39/92/06/169399206.db2.gz	JYPFTOPPKDHQEW-GBXIJSLDSA-N	-1	0	134.087	-2.008	10	30		AAEERM
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	100054811	169399487	/nfs/dbraw/zinc/39/94/87/169399487.db2.gz	IAJILQKETJEXLJ-LECHCGJUSA-N	-1	0	194.139	-3.287	10	30	endogenous,in-man	AAEERM
O=C[C@@H](O)[C@@H](O)C(=O)[O-]	34194045	169399547	/nfs/dbraw/zinc/39/95/47/169399547.db2.gz	JYPFTOPPKDHQEW-PWNYCUMCSA-N	-1	0	134.087	-2.008	10	30		AAEERM
O=C[C@@H]1CC(=O)N([O-])C1=O	100208958	169399854	/nfs/dbraw/zinc/39/98/54/169399854.db2.gz	WWSKDEVHTRQYBF-VKHMYHEASA-N	-1	0	143.098	-1.050	10	30		AAEERM
O=C([O-])CC(=O)NO	5614302	171017509	/nfs/dbraw/zinc/01/75/09/171017509.db2.gz	PEBQKUZHEMGMIN-UHFFFAOYSA-N	-1	0	119.076	-1.034	10	30		AAEERM
O=C([O-])C(=O)NO	34516668	171056022	/nfs/dbraw/zinc/05/60/22/171056022.db2.gz	CSXHUONYHRDYGM-UHFFFAOYSA-N	-1	0	105.049	-1.424	10	30		AAEERM
N/C(=N/[O-])c1noc(N)n1	38803766	171070368	/nfs/dbraw/zinc/07/03/68/171070368.db2.gz	XKYWOJCAAKXTKB-UHFFFAOYSA-N	-1	0	143.106	-1.254	10	30		AAEERM
CN1C(=O)C(=N[O-])C(=O)N1C	39059895	171071740	/nfs/dbraw/zinc/07/17/40/171071740.db2.gz	ZWJJUPOWIZZLTB-UHFFFAOYSA-N	-1	0	157.129	-1.338	10	30		AAEERM
O=C1CC(CO)C([O-])=C1O	39061414	171072050	/nfs/dbraw/zinc/07/20/50/171072050.db2.gz	DVMPEVOBVDWDFV-RITPCOANSA-N	-1	0	144.126	-1.790	10	30		AAEERM
N#Cc1c(N)nc(N)[n-]c1=O	39059280	171072069	/nfs/dbraw/zinc/07/20/69/171072069.db2.gz	HGGJIZGAXULNGX-UHFFFAOYSA-N	-1	0	151.129	-1.194	10	30		AAEERM
N#Cc1nc(/C=N\[O-])c[n+]([O-])c1N	39114180	171075232	/nfs/dbraw/zinc/07/52/32/171075232.db2.gz	LAQVHXOBGCTFOT-MBXJOHMKSA-N	-1	0	179.139	-1.023	10	30		AAEERM
O=C([O-])C[C@@H]1NC(=O)CN(O)C1=O	39115323	171084383	/nfs/dbraw/zinc/08/43/83/171084383.db2.gz	KQGOKNMAASPNHX-VKHMYHEASA-N	-1	0	188.139	-1.823	10	30		AAEERM
N#Cc1nc2c(=O)[n-][nH]c2[nH]c1=O	39410896	171089113	/nfs/dbraw/zinc/08/91/13/171089113.db2.gz	LYKAESSPQRMMJG-UHFFFAOYSA-N	-1	0	177.123	-1.189	10	30		AAEERM
N#Cc1c(N)c(C(N)=O)c(N)[n-]c1=O	75581126	171114195	/nfs/dbraw/zinc/11/41/95/171114195.db2.gz	SXYJVAFGGKJJLR-UHFFFAOYSA-N	-1	0	193.166	-1.490	10	30		AAEERM
C#CCNC(=O)N[C@H](CO)C(=O)[O-]	40520336	171114229	/nfs/dbraw/zinc/11/42/29/171114229.db2.gz	VEIALWQECAUDQR-RXMQYKEDSA-N	-1	0	186.167	-1.636	10	30		AAEERM
C#CCNC(=O)N[C@@H](CO)C(=O)[O-]	40520334	171114524	/nfs/dbraw/zinc/11/45/24/171114524.db2.gz	VEIALWQECAUDQR-YFKPBYRVSA-N	-1	0	186.167	-1.636	10	30		AAEERM
CC#C[C@H](O)[C@H]([NH3+])C(=O)[O-]	13353088	171192984	/nfs/dbraw/zinc/19/29/84/171192984.db2.gz	PCFXPXBZUKADGY-WHFBIAKZSA-N	-1	0	143.142	-1.218	10	30		AAEERM
CC#C[C@@H](O)[C@H]([NH3+])C(=O)[O-]	13353092	171193006	/nfs/dbraw/zinc/19/30/06/171193006.db2.gz	PCFXPXBZUKADGY-UHNVWZDZSA-N	-1	0	143.142	-1.218	10	30		AAEERM
O=c1o[n-]cc1[N+](=O)[O-]	221184348	344439185	/nfs/dbraw/zinc/43/91/85/344439185.db2.gz	HYJVESDMRDOVAJ-UHFFFAOYSA-N	-1	0	130.059	-1.131	10	30		AAEERM
CC#CC(=O)N[C@@H](CO)C(=O)[O-]	232626452	344686359	/nfs/dbraw/zinc/68/63/59/344686359.db2.gz	XTUILAJGGZEMJI-YFKPBYRVSA-N	-1	0	171.152	-1.429	10	30		AAEERM
N#Cc1c(N)nc(N)[n-]c1=O	100326457	190611749	/nfs/dbraw/zinc/61/17/49/190611749.db2.gz	VGIJXRUWQVEPKV-UWTATZPHSA-N	-1	0	151.129	-1.242	10	30		AAEERM
C[C@H](C#N)NC(=O)c1cc(=O)[nH][n-]1	307071220	345792876	/nfs/dbraw/zinc/79/28/76/345792876.db2.gz	WTTCEJHORDTUCC-SCSAIBSYSA-N	-1	0	180.167	-1.109	10	30		AAEERM
NC(=O)[C@@H]1CC[C@H](C(=O)NO)O1	307515164	346085214	/nfs/dbraw/zinc/08/52/14/346085214.db2.gz	DPWIOHDKDQJYTR-IUYQGCFVSA-N	-1	0	174.156	-1.475	10	30		AAEERM
N#CCN1C(=O)NC[C@H]1C(=O)[O-]	575464269	352258511	/nfs/dbraw/zinc/25/85/11/352258511.db2.gz	ZNKWAGXFOLBSBA-BYPYZUCNSA-N	-1	0	169.140	-1.012	10	30		AAEERM
C#CC(=O)N[C@H]1CCO[C@H]1C(=O)[O-]	575587023	352810345	/nfs/dbraw/zinc/81/03/45/352810345.db2.gz	AFQXKNQIHYWJLK-CAHLUQPWSA-N	-1	0	183.163	-1.022	10	30		AAEERM
CNC(=O)C(=N[O-])C(=O)NC	3274076	342981962	/nfs/dbraw/zinc/98/19/62/342981962.db2.gz	SNPPVOYDYGCQSO-UHFFFAOYSA-N	-1	0	159.145	-1.691	10	30		AAEERM
N#C[C@H](N)C(=O)[O-]	5112493	342998674	/nfs/dbraw/zinc/99/86/74/342998674.db2.gz	RQMFZXWHCJWDQQ-REOHCLBHSA-N	-1	0	100.077	-1.078	10	30	in-vitro	AAEERM
[O-]/N=C\[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	6360501	343014235	/nfs/dbraw/zinc/01/42/35/343014235.db2.gz	LOWIEQVCSWOMAE-HTGJBILCSA-N	-1	0	177.156	-2.072	10	30		AAEERM
[O-]/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	13507638	343035225	/nfs/dbraw/zinc/03/52/25/343035225.db2.gz	FQDOAQMGAIINEJ-LJVFLWCUSA-N	-1	0	195.171	-3.118	10	30	in-vitro	AAEERM
[O-]/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO	28538503	343091887	/nfs/dbraw/zinc/09/18/87/343091887.db2.gz	OKDOWAAKOUUJPX-QXFJXBHLSA-N	-1	0	165.145	-2.479	10	30		AAEERM
O=C[C@H](O)[C@H](O)CC(=O)C(=O)[O-]	30725096	343092777	/nfs/dbraw/zinc/09/27/77/343092777.db2.gz	IMUGYKFHMJLTOU-WUJLRWPWSA-N	-1	0	176.124	-2.049	10	30	in-vitro,metabolite	AAEERM
N#C[C@@H](N)C(=O)[O-]	32181605	343099740	/nfs/dbraw/zinc/09/97/40/343099740.db2.gz	RQMFZXWHCJWDQQ-UWTATZPHSA-N	-1	0	100.077	-1.078	10	30	in-vitro	AAEERM
O=c1[nH]cc(C#CCCO)c(=O)[nH]1	114784591	343764371	/nfs/dbraw/zinc/76/43/71/343764371.db2.gz	PCMOKWWPQIHIPM-UHFFFAOYSA-N	-1	0	180.163	-1.203	10	30		AAEERM
C#CCn1c([O-])cc(=O)[nH]c1=O	156777877	344095208	/nfs/dbraw/zinc/09/52/08/344095208.db2.gz	CBWYMMRQPBEDMK-UHFFFAOYSA-N	-1	0	166.136	-1.125	10	30		AAEERM
CC#CCNc1n[nH]c(=O)[n-]c1=O	162502146	344208929	/nfs/dbraw/zinc/20/89/29/344208929.db2.gz	UTAVUVMDAMAMCH-UHFFFAOYSA-N	-1	0	180.167	-1.107	10	30		AAEERM
CNC(N=N)N[C@@H](C)c1nnn[n-]1	164678578	344249702	/nfs/dbraw/zinc/24/97/02/344249702.db2.gz	FPYUKRMVLIFXDJ-VKHMYHEASA-N	-1	0	184.207	-1.701	10	30		AAEERM
C#C[C@H](C)Nc1n[nH]c(=O)[n-]c1=O	164859257	344253276	/nfs/dbraw/zinc/25/32/76/344253276.db2.gz	ALORZHRFXMDPCH-BYPYZUCNSA-N	-1	0	180.167	-1.108	10	30		AAEERM
C#C[C@@H](C)Nc1n[nH]c(=O)[n-]c1=O	164859379	344253380	/nfs/dbraw/zinc/25/33/80/344253380.db2.gz	ALORZHRFXMDPCH-SCSAIBSYSA-N	-1	0	180.167	-1.108	10	30		AAEERM
N#Cc1cnc(CC(N)=O)[n-]c1=O	168314330	344327756	/nfs/dbraw/zinc/32/77/56/344327756.db2.gz	NSEWQQZSUOTIFC-UHFFFAOYSA-N	-1	0	178.151	-1.331	10	30		AAEERM
C#CC[C@H](N)C(=O)[N-]S(C)(=O)=O	218444308	344412337	/nfs/dbraw/zinc/41/23/37/344412337.db2.gz	PHFDNKAMFHABRE-YFKPBYRVSA-N	-1	0	190.224	-1.587	10	30		AAEERM
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C=CCO[N-]C(=O)Cn1nnc(N)n1	1297991246	1170176180	/nfs/dbraw/zinc/17/61/80/1170176180.db2.gz	MPPXSTXKFBBGMD-UHFFFAOYSA-N	-1	0	198.186	-1.511	10	30		AAEERM
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C#CCO[N-]C(=O)Cn1nnc(N)n1	1300675770	1170178328	/nfs/dbraw/zinc/17/83/28/1170178328.db2.gz	VVAVWRWFYYMHBT-UHFFFAOYSA-N	-1	0	196.170	-2.064	10	30		AAEERM
C#CCON=C1C(=O)[N-]C(=O)NC1=O	1324428889	1170224716	/nfs/dbraw/zinc/22/47/16/1170224716.db2.gz	AUMOLNRUBVECIJ-UHFFFAOYSA-N	-1	0	195.134	-1.642	10	30		AAEERM
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N#CCNC(=O)CCc1nnn[n-]1	1464721221	1170587167	/nfs/dbraw/zinc/58/71/67/1170587167.db2.gz	SLMHTEJNUBJBRI-UHFFFAOYSA-N	-1	0	180.171	-1.228	10	30		AAEERM
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N#CCNC(=O)c1n[nH]c(=O)[n-]c1=O	1584455663	1170763641	/nfs/dbraw/zinc/76/36/41/1170763641.db2.gz	DZGOYFDFAFOSRR-UHFFFAOYSA-N	-1	0	195.138	-1.464	10	30		AAEERM
C#CCO[N-]C(=O)CO	1584287563	1170763721	/nfs/dbraw/zinc/76/37/21/1170763721.db2.gz	TXZUTYREPUHWAQ-UHFFFAOYSA-N	-1	0	129.115	-1.340	10	30		AAEERM
C=CCO[N-]C(=O)Cn1cnnn1	1635640526	1170848025	/nfs/dbraw/zinc/84/80/25/1170848025.db2.gz	KBGLFQILMAHJJG-UHFFFAOYSA-N	-1	0	183.171	-1.093	10	30		AAEERM