smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH]c(=O)[n-]c(=O)c1/C(N)=N/O	21962412	571677020	/nfs/dbraw/zinc/67/70/20/571677020.db2.gz	GBYHPUOVKGNQQI-UHFFFAOYSA-N	-1	3	184.155	-1.534	10	30		AAEEHM
C[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	8577162	571692591	/nfs/dbraw/zinc/69/25/91/571692591.db2.gz	JQDFGZKKXBEANU-IUYQGCFVSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
C[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	8577160	571692671	/nfs/dbraw/zinc/69/26/71/571692671.db2.gz	JQDFGZKKXBEANU-IMJSIDKUSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
O=C(CCNC(=O)CO)N[O-]	11638937	571711548	/nfs/dbraw/zinc/71/15/48/571711548.db2.gz	BMKCLYQPCZKAQR-UHFFFAOYSA-N	-1	3	162.145	-2.010	10	30		AAEEHM
C[C@H]1CN([O-])C(=O)[C@@H]1NN	104535931	571721420	/nfs/dbraw/zinc/72/14/20/571721420.db2.gz	HRXGDQPORDLZPF-IUYQGCFVSA-N	-1	3	145.162	-1.314	10	30		AAEEHM
C[C@@H]1CN([O-])C(=O)[C@@H]1NN	104535927	571722092	/nfs/dbraw/zinc/72/20/92/571722092.db2.gz	HRXGDQPORDLZPF-QWWZWVQMSA-N	-1	3	145.162	-1.314	10	30		AAEEHM
C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	40439556	571761511	/nfs/dbraw/zinc/76/15/11/571761511.db2.gz	HAYVTMHUNMMXCV-IMJSIDKUSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
N[C@H]1CC(C(=O)[O-])CC(=O)C1=O	1532463	571774396	/nfs/dbraw/zinc/77/43/96/571774396.db2.gz	NTKDYXWKDJOXSZ-UJURSFKZSA-N	-1	3	171.152	-1.342	10	30		AAEEHM
O=C1NN[C@H]([S-])C(=O)N1	26893273	571777115	/nfs/dbraw/zinc/77/71/15/571777115.db2.gz	HKGBWOBCTZPCRV-UWTATZPHSA-N	-1	3	147.159	-1.414	10	30		AAEEHM
O=C1NN[C@@H]([S-])C(=O)N1	26893267	571777581	/nfs/dbraw/zinc/77/75/81/571777581.db2.gz	HKGBWOBCTZPCRV-REOHCLBHSA-N	-1	3	147.159	-1.414	10	30		AAEEHM
C=C(CNC[C@@](C)(O)CO)C(=O)[O-]	235713323	571786598	/nfs/dbraw/zinc/78/65/98/571786598.db2.gz	LHUIIWSVQRRDQU-MRVPVSSYSA-N	-1	3	189.211	-1.040	10	30		AAEEHM
NNN=CNCCCC(=O)[O-]	39136589	571788257	/nfs/dbraw/zinc/78/82/57/571788257.db2.gz	WZRCSTZYUDMMGF-UHFFFAOYSA-N	-1	3	160.177	-1.153	10	30		AAEEHM
C=C[C@@H](NC[C@H](O)C(N)=O)C(=O)[O-]	301011493	571789306	/nfs/dbraw/zinc/78/93/06/571789306.db2.gz	GFNHBRMEEBGADE-UHNVWZDZSA-N	-1	3	188.183	-1.939	10	30		AAEEHM
C=C[C@H](NC[C@H](O)C(N)=O)C(=O)[O-]	301011494	571789930	/nfs/dbraw/zinc/78/99/30/571789930.db2.gz	GFNHBRMEEBGADE-WHFBIAKZSA-N	-1	3	188.183	-1.939	10	30		AAEEHM
CN1C(=N)NC(=O)/C1=N\[O-]	2009692	571790761	/nfs/dbraw/zinc/79/07/61/571790761.db2.gz	IPJWCMIPKNXAAX-FARCUNLSSA-N	-1	3	142.118	-1.230	10	30		AAEEHM
C=C[C@H](NCCNC(N)=O)C(=O)[O-]	301017687	571794695	/nfs/dbraw/zinc/79/46/95/571794695.db2.gz	ILJGBSORNSVMBS-YFKPBYRVSA-N	-1	3	187.199	-1.117	10	30		AAEEHM
C=C[C@@H](NCCNC(N)=O)C(=O)[O-]	301017686	571795046	/nfs/dbraw/zinc/79/50/46/571795046.db2.gz	ILJGBSORNSVMBS-RXMQYKEDSA-N	-1	3	187.199	-1.117	10	30		AAEEHM
OC[C@H]1O[C@@H]([S-])[C@@H](O)[C@@H](O)[C@@H]1O	4507569	571824965	/nfs/dbraw/zinc/82/49/65/571824965.db2.gz	JUSMHIGDXPKSID-PQMKYFCFSA-N	-1	3	196.224	-2.284	10	30		AAEEHM
O=CC([O-])=C(O)[C@@H](O)[C@@H](O)CO	111483713	571864541	/nfs/dbraw/zinc/86/45/41/571864541.db2.gz	YCGQDHZBOHHYGE-IWGUZYHVSA-N	-1	3	178.140	-3.171	10	30		AAEEHM
O=C(N[O-])[C@@H](O)[C@@H](O)CO	6706589	571874913	/nfs/dbraw/zinc/87/49/13/571874913.db2.gz	SJYJPXDRLWCEKB-HRFVKAFMSA-N	-1	3	151.118	-2.794	10	30		AAEEHM
CN[C@@H]1CNC(=NC(N)=O)[N-]C1=O	39074778	571881828	/nfs/dbraw/zinc/88/18/28/571881828.db2.gz	YZYUOXBMEKWXLI-GSVOUGTGSA-N	-1	3	185.187	-1.431	10	30		AAEEHM
CN[C@H]1CNC(=NC(N)=O)[N-]C1=O	39074779	571881862	/nfs/dbraw/zinc/88/18/62/571881862.db2.gz	YZYUOXBMEKWXLI-VKHMYHEASA-N	-1	3	185.187	-1.431	10	30		AAEEHM
C=C(CNC[C@](C)(O)CO)C(=O)[O-]	235405898	571885675	/nfs/dbraw/zinc/88/56/75/571885675.db2.gz	LHUIIWSVQRRDQU-QMMMGPOBSA-N	-1	3	189.211	-1.040	10	30		AAEEHM
C=C[C@H](NC[C@@H](O)CO)C(=O)[O-]	301052878	571899876	/nfs/dbraw/zinc/89/98/76/571899876.db2.gz	XAKBTYJOPDSFKK-RITPCOANSA-N	-1	3	175.184	-1.432	10	30		AAEEHM
C=C[C@H](NC[C@H](O)CO)C(=O)[O-]	301052879	571900867	/nfs/dbraw/zinc/90/08/67/571900867.db2.gz	XAKBTYJOPDSFKK-WDSKDSINSA-N	-1	3	175.184	-1.432	10	30		AAEEHM
C=C[C@@H](NC[C@@H](O)CO)C(=O)[O-]	301052877	571901194	/nfs/dbraw/zinc/90/11/94/571901194.db2.gz	XAKBTYJOPDSFKK-PHDIDXHHSA-N	-1	3	175.184	-1.432	10	30		AAEEHM
C=C[C@@H](NC[C@H](O)CO)C(=O)[O-]	301052876	571901401	/nfs/dbraw/zinc/90/14/01/571901401.db2.gz	XAKBTYJOPDSFKK-NTSWFWBYSA-N	-1	3	175.184	-1.432	10	30		AAEEHM
O=C(C[C@H]1COCCN1)N[O-]	87509696	571929091	/nfs/dbraw/zinc/92/90/91/571929091.db2.gz	QCVNYZUGVUJWQI-YFKPBYRVSA-N	-1	3	160.173	-1.130	10	30		AAEEHM
CNC(=O)C(=O)N[O-]	104618846	571938116	/nfs/dbraw/zinc/93/81/16/571938116.db2.gz	HKADIEQLJBBNLE-UHFFFAOYSA-N	-1	3	118.092	-1.762	10	30		AAEEHM
NC(C(=O)N[O-])C(=O)NO	104633804	571939662	/nfs/dbraw/zinc/93/96/62/571939662.db2.gz	SNDDCUHMFLTXRR-UHFFFAOYSA-N	-1	3	149.106	-2.676	10	30		AAEEHM
[O-][N+]([O-])=CCO	687757820	571957848	/nfs/dbraw/zinc/95/78/48/571957848.db2.gz	RDRMDHJTKFBOQV-UHFFFAOYSA-N	-1	3	91.066	-1.051	10	30		AAEEHM
OC[C@@H]1O[C@H]([S-])[C@@H](O)[C@@H](O)[C@@H]1O	12503968	571962114	/nfs/dbraw/zinc/96/21/14/571962114.db2.gz	JUSMHIGDXPKSID-BYIBVSMXSA-N	-1	3	196.224	-2.284	10	30		AAEEHM
COC[C@@H](N)C(=O)N[O-]	88004446	571976125	/nfs/dbraw/zinc/97/61/25/571976125.db2.gz	HSEIUOWFUMAQGE-GSVOUGTGSA-N	-1	3	134.135	-1.535	10	30		AAEEHM
COC[C@H](N)C(=O)N[O-]	88004445	571976228	/nfs/dbraw/zinc/97/62/28/571976228.db2.gz	HSEIUOWFUMAQGE-VKHMYHEASA-N	-1	3	134.135	-1.535	10	30		AAEEHM
C#CCNC[C@H](NC(C)=O)C(=O)[O-]	81124756	571978888	/nfs/dbraw/zinc/97/88/88/571978888.db2.gz	YDGDZIIBTJLCMQ-ZETCQYMHSA-N	-1	3	184.195	-1.202	10	30		AAEEHM
N[C@H](C[C@H](O)C=O)C(=O)[O-]	13542185	571988176	/nfs/dbraw/zinc/98/81/76/571988176.db2.gz	XCXUZPXOFFRGGP-IUYQGCFVSA-N	-1	3	147.130	-1.652	10	30		AAEEHM
CN1CCN(CC(=O)N[O-])CC1	39113880	571995505	/nfs/dbraw/zinc/99/55/05/571995505.db2.gz	ZJFLGLKGBPBGLZ-UHFFFAOYSA-N	-1	3	173.216	-1.261	10	30		AAEEHM
C[C@@H](O)[C@H](O)[C@H](O)[C@]([O-])(F)C=O	114115163	572004029	/nfs/dbraw/zinc/00/40/29/572004029.db2.gz	CWANDFKKZFHRJF-VANKVMQKSA-N	-1	3	182.147	-2.054	10	30		AAEEHM
O=C[C@@]([O-])(F)[C@@H](O)[C@H](O)[C@H](O)CO	114186556	572006563	/nfs/dbraw/zinc/00/65/63/572006563.db2.gz	GOQPCYHJBIRRFJ-ZXXMMSQZSA-N	-1	3	198.146	-3.082	10	30		AAEEHM
C[C@H](CC(=O)N[O-])[C@H]([NH3+])C(=O)[O-]	238451755	572021572	/nfs/dbraw/zinc/02/15/72/572021572.db2.gz	POCFOVJFUIKJIV-WUJLRWPWSA-N	-1	3	176.172	-1.070	10	30		AAEEHM
CC1CC(=O)C(O)=C([O-])[C@@H]1O	14811368	572022305	/nfs/dbraw/zinc/02/23/05/572022305.db2.gz	CAXBOMPNPYMGKO-DSYKOEDSSA-N	-1	3	158.153	-1.402	10	30		AAEEHM
CC1CC([O-])=C(O)C(=O)[C@@H]1O	14811368	572022308	/nfs/dbraw/zinc/02/23/08/572022308.db2.gz	CAXBOMPNPYMGKO-DSYKOEDSSA-N	-1	3	158.153	-1.402	10	30		AAEEHM
N/C(=N\[O-])c1nccnc1/C(N)=N\O	16082811	572055935	/nfs/dbraw/zinc/05/59/35/572055935.db2.gz	GRXQEZFFGCAHKQ-UHFFFAOYSA-N	-1	3	196.170	-1.334	10	30		AAEEHM
N/C(=N\O)c1nccnc1/C(N)=N\[O-]	16082811	572055940	/nfs/dbraw/zinc/05/59/40/572055940.db2.gz	GRXQEZFFGCAHKQ-UHFFFAOYSA-N	-1	3	196.170	-1.334	10	30		AAEEHM
CC1(C(=O)N[O-])OCC(O)CO1	238228058	572097687	/nfs/dbraw/zinc/09/76/87/572097687.db2.gz	HDDMNKWVRMHGDQ-UHFFFAOYSA-N	-1	3	177.156	-1.384	10	30		AAEEHM
C[C@]1(C(=O)N[O-])OC[C@H](CO)O1	238455448	572103550	/nfs/dbraw/zinc/10/35/50/572103550.db2.gz	CSFOFKKKAYYZAZ-NJGYIYPDSA-N	-1	3	177.156	-1.384	10	30		AAEEHM
C[C@]1(C(=O)N[O-])OC[C@@H](CO)O1	238455433	572104077	/nfs/dbraw/zinc/10/40/77/572104077.db2.gz	CSFOFKKKAYYZAZ-XINAWCOVSA-N	-1	3	177.156	-1.384	10	30		AAEEHM
C[C@@]1(C(=O)N[O-])OC[C@@H](CO)O1	238474512	572104562	/nfs/dbraw/zinc/10/45/62/572104562.db2.gz	CSFOFKKKAYYZAZ-INEUFUBQSA-N	-1	3	177.156	-1.384	10	30		AAEEHM
C[C@@]1(C(=O)N[O-])OC[C@H](CO)O1	238474529	572104915	/nfs/dbraw/zinc/10/49/15/572104915.db2.gz	CSFOFKKKAYYZAZ-UJURSFKZSA-N	-1	3	177.156	-1.384	10	30		AAEEHM
NC(=O)[C@H](O)[C@@H](O)C(=O)N[O-]	238556166	572110327	/nfs/dbraw/zinc/11/03/27/572110327.db2.gz	UYLXPIBHSGJGBL-JCYAYHJZSA-N	-1	3	164.117	-3.301	10	30		AAEEHM
NC(=O)[C@H](O)[C@H](O)C(=O)N[O-]	238556454	572112654	/nfs/dbraw/zinc/11/26/54/572112654.db2.gz	UYLXPIBHSGJGBL-NCGGTJAESA-N	-1	3	164.117	-3.301	10	30		AAEEHM
NC(=O)[C@@H](O)[C@H](O)C(=O)N[O-]	238616102	572114467	/nfs/dbraw/zinc/11/44/67/572114467.db2.gz	UYLXPIBHSGJGBL-LWMBPPNESA-N	-1	3	164.117	-3.301	10	30		AAEEHM
NC(=O)OC[C@H](N)C(=O)N[O-]	238601010	572115761	/nfs/dbraw/zinc/11/57/61/572115761.db2.gz	AYBWAAXTYCAPOV-REOHCLBHSA-N	-1	3	163.133	-2.086	10	30		AAEEHM
NC(=O)OC[C@@H](N)C(=O)N[O-]	238580925	572116060	/nfs/dbraw/zinc/11/60/60/572116060.db2.gz	AYBWAAXTYCAPOV-UWTATZPHSA-N	-1	3	163.133	-2.086	10	30		AAEEHM
NC(=O)[C@@H](O)[C@@H](O)C(=O)N[O-]	238615771	572116853	/nfs/dbraw/zinc/11/68/53/572116853.db2.gz	UYLXPIBHSGJGBL-NHYDCYSISA-N	-1	3	164.117	-3.301	10	30		AAEEHM
N#CCCNC(=O)[C@@H](N)CC(=O)[O-]	82961230	572183934	/nfs/dbraw/zinc/18/39/34/572183934.db2.gz	OPJVYNONUWFYGQ-YFKPBYRVSA-N	-1	3	185.183	-1.182	10	30		AAEEHM
C#CCNC(=O)[C@H](N)CC(=O)[O-]	82961178	572184125	/nfs/dbraw/zinc/18/41/25/572184125.db2.gz	YJQCBGTUIUGRKA-RXMQYKEDSA-N	-1	3	170.168	-1.462	10	30		AAEEHM
C#CCNC(=O)[C@@H](N)CC(=O)[O-]	82961179	572184242	/nfs/dbraw/zinc/18/42/42/572184242.db2.gz	YJQCBGTUIUGRKA-YFKPBYRVSA-N	-1	3	170.168	-1.462	10	30		AAEEHM
N#CCNC(=O)[C@@H](N)CCC(=O)[O-]	82962440	572184520	/nfs/dbraw/zinc/18/45/20/572184520.db2.gz	XNUCBHLUKGCPRK-YFKPBYRVSA-N	-1	3	185.183	-1.182	10	30		AAEEHM
N#CCNC(=O)[C@H](N)CCC(=O)[O-]	82962441	572184567	/nfs/dbraw/zinc/18/45/67/572184567.db2.gz	XNUCBHLUKGCPRK-RXMQYKEDSA-N	-1	3	185.183	-1.182	10	30		AAEEHM
C#CCCNC(=O)[C@H](N)CC(=O)[O-]	82961983	572184587	/nfs/dbraw/zinc/18/45/87/572184587.db2.gz	GCONGWQUVIBUGH-ZCFIWIBFSA-N	-1	3	184.195	-1.072	10	30		AAEEHM
C#CCCNC(=O)[C@@H](N)CC(=O)[O-]	82961984	572184629	/nfs/dbraw/zinc/18/46/29/572184629.db2.gz	GCONGWQUVIBUGH-LURJTMIESA-N	-1	3	184.195	-1.072	10	30		AAEEHM
N#CCCNC(=O)[C@H](N)CC(=O)[O-]	82961229	572184685	/nfs/dbraw/zinc/18/46/85/572184685.db2.gz	OPJVYNONUWFYGQ-RXMQYKEDSA-N	-1	3	185.183	-1.182	10	30		AAEEHM
N#CCNC(=O)[C@H](N)CC(=O)[O-]	82961621	572185165	/nfs/dbraw/zinc/18/51/65/572185165.db2.gz	RVGNJQRHGILBDO-SCSAIBSYSA-N	-1	3	171.156	-1.572	10	30		AAEEHM
N#CCNC(=O)[C@@H](N)CC(=O)[O-]	82961622	572185761	/nfs/dbraw/zinc/18/57/61/572185761.db2.gz	RVGNJQRHGILBDO-BYPYZUCNSA-N	-1	3	171.156	-1.572	10	30		AAEEHM
NC(N)=NOC[C@@H](N)C(=O)[O-]	35975623	572189652	/nfs/dbraw/zinc/18/96/52/572189652.db2.gz	GDHISVDWZGYPJH-UWTATZPHSA-N	-1	3	162.149	-2.397	10	30		AAEEHM
NCC(=O)N([O-])CC#Cc1cc[nH]n1	78221105	572199460	/nfs/dbraw/zinc/19/94/60/572199460.db2.gz	CGNIACQPBKTKCZ-UHFFFAOYSA-N	-1	3	194.194	-1.062	10	30		AAEEHM
C#CCNC[C@H](O)C(=O)[O-]	307074377	572327607	/nfs/dbraw/zinc/32/76/07/572327607.db2.gz	DJVCUZTWGUSWSE-YFKPBYRVSA-N	-1	3	143.142	-1.345	10	30		AAEEHM
N#CCNC(=O)C[C@H](N)C(=O)[O-]	238628025	572331787	/nfs/dbraw/zinc/33/17/87/572331787.db2.gz	GRMGQBKDHZNINL-BYPYZUCNSA-N	-1	3	171.156	-1.572	10	30		AAEEHM
COCC(=O)NCCC(=O)N[O-]	307989834	572347518	/nfs/dbraw/zinc/34/75/18/572347518.db2.gz	SQAONTDAGGHHDM-UHFFFAOYSA-N	-1	3	176.172	-1.356	10	30		AAEEHM
C#CCO[N-]C(=O)[C@@]1(N)CCOC1	307114161	572352490	/nfs/dbraw/zinc/35/24/90/572352490.db2.gz	SONDVXPDOQDNEO-MRVPVSSYSA-N	-1	3	184.195	-1.215	10	30		AAEEHM
C#CCO[N-]C(=O)[C@H](N)COC	307992589	572368572	/nfs/dbraw/zinc/36/85/72/572368572.db2.gz	UOZXUNVBCHUWPR-ZCFIWIBFSA-N	-1	3	172.184	-1.359	10	30		AAEEHM
C#CCO[N-]C(=O)[C@@H](N)COC	307992588	572368951	/nfs/dbraw/zinc/36/89/51/572368951.db2.gz	UOZXUNVBCHUWPR-LURJTMIESA-N	-1	3	172.184	-1.359	10	30		AAEEHM
COCC(=O)N[C@H](C)C(=O)N[O-]	308004235	572378988	/nfs/dbraw/zinc/37/89/88/572378988.db2.gz	DSLSEGZTKJOOJW-SCSAIBSYSA-N	-1	3	176.172	-1.357	10	30		AAEEHM
N#CCS(=O)(=O)[N-]C(CO)CO	83695746	572382229	/nfs/dbraw/zinc/38/22/29/572382229.db2.gz	XPURIIJBBAELFO-UHFFFAOYSA-N	-1	3	194.212	-2.217	10	30		AAEEHM
C=CCNC(=O)NC[C@@H](N)C(=O)[O-]	238686589	572386330	/nfs/dbraw/zinc/38/63/30/572386330.db2.gz	GCBSWYOGQWFZDX-RXMQYKEDSA-N	-1	3	187.199	-1.117	10	30		AAEEHM
C#CCO[N-]C(=O)[C@@H]1COC[C@H]1N	307275388	572427467	/nfs/dbraw/zinc/42/74/67/572427467.db2.gz	QUFDRFGQDRLFRC-RNFRBKRXSA-N	-1	3	184.195	-1.359	10	30		AAEEHM
C#CCO[N-]C(=O)[C@H]1COC[C@H]1N	307275387	572429088	/nfs/dbraw/zinc/42/90/88/572429088.db2.gz	QUFDRFGQDRLFRC-NKWVEPMBSA-N	-1	3	184.195	-1.359	10	30		AAEEHM
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N#C[C@@H]1CN(C[C@H](N)C(=O)[O-])CCO1	86655625	573543166	/nfs/dbraw/zinc/54/31/66/573543166.db2.gz	HPGFUQAJXYJSQW-RQJHMYQMSA-N	-1	3	199.210	-1.377	10	30		AAEEHM
NCC#CC(=O)NC[C@H](O)C(=O)[O-]	717477817	573551614	/nfs/dbraw/zinc/55/16/14/573551614.db2.gz	CGGOBCXXQOGEMS-YFKPBYRVSA-N	-1	3	186.167	-2.490	10	30		AAEEHM
NCC#CC(=O)N[C@@H](C(=O)[O-])C1CC1	717498386	573581662	/nfs/dbraw/zinc/58/16/62/573581662.db2.gz	ROQGBJGCBUIOBD-MRVPVSSYSA-N	-1	3	196.206	-1.072	10	30		AAEEHM
Nc1c(/C=N/O)[nH]c(=O)[n-]c1=O	142813549	573620892	/nfs/dbraw/zinc/62/08/92/573620892.db2.gz	GLWQRKFHOIQHGD-LREOWRDNSA-N	-1	3	170.128	-1.547	10	30		AAEEHM
C=C[C@H](CO)NC[C@H](O)CC(=O)[O-]	717514989	573626636	/nfs/dbraw/zinc/62/66/36/573626636.db2.gz	HUHFGDBCVGPHQE-RNFRBKRXSA-N	-1	3	189.211	-1.042	10	30		AAEEHM
C=C[C@H](CO)NC[C@@H](O)CC(=O)[O-]	717514992	573626672	/nfs/dbraw/zinc/62/66/72/573626672.db2.gz	HUHFGDBCVGPHQE-RQJHMYQMSA-N	-1	3	189.211	-1.042	10	30		AAEEHM
C=C[C@@H](CO)NC[C@H](O)CC(=O)[O-]	717514988	573626938	/nfs/dbraw/zinc/62/69/38/573626938.db2.gz	HUHFGDBCVGPHQE-NKWVEPMBSA-N	-1	3	189.211	-1.042	10	30		AAEEHM
N#Cc1c([C@H]2C[C@H](O)CN2)[n-][nH]c1=O	259542412	573653936	/nfs/dbraw/zinc/65/39/36/573653936.db2.gz	CRXZONVBKCYSIA-UJURSFKZSA-N	-1	3	194.194	-1.030	10	30		AAEEHM
O=C(N[O-])[C@@H]1COCCN1	83873811	573692600	/nfs/dbraw/zinc/69/26/00/573692600.db2.gz	PKHKUKYQJNLTQD-BYPYZUCNSA-N	-1	3	146.146	-1.520	10	30		AAEEHM
C=C(CN1C[C@@H](O)[C@H](O)C1)C(=O)[O-]	236541093	573708156	/nfs/dbraw/zinc/70/81/56/573708156.db2.gz	MZTSSQKPIDMTMM-RNFRBKRXSA-N	-1	3	187.195	-1.335	10	30		AAEEHM
C=C(CN1C[C@H](O)[C@H](O)C1)C(=O)[O-]	236572950	573717564	/nfs/dbraw/zinc/71/75/64/573717564.db2.gz	MZTSSQKPIDMTMM-KNVOCYPGSA-N	-1	3	187.195	-1.335	10	30		AAEEHM
C=C(CN1C[C@H](O)[C@@H](O)C1)C(=O)[O-]	236572938	573718452	/nfs/dbraw/zinc/71/84/52/573718452.db2.gz	MZTSSQKPIDMTMM-BQBZGAKWSA-N	-1	3	187.195	-1.335	10	30		AAEEHM
O=CC([O-])=C(O)[C@@H](O)CO	224625034	573725690	/nfs/dbraw/zinc/72/56/90/573725690.db2.gz	VLORFYJTOOVTFQ-DMTCNVIQSA-N	-1	3	148.114	-2.532	10	30		AAEEHM
O=CC([O-])=C(O)CCO	224625680	573726530	/nfs/dbraw/zinc/72/65/30/573726530.db2.gz	VLANIYKAIBIISW-YFKPBYRVSA-N	-1	3	132.115	-1.502	10	30		AAEEHM
O=CC([O-])=C(O)[C@@H](O)CO	224625126	573726908	/nfs/dbraw/zinc/72/69/08/573726908.db2.gz	VLORFYJTOOVTFQ-IMJSIDKUSA-N	-1	3	148.114	-2.532	10	30		AAEEHM
O=CC([O-])=C(O)[C@H](O)CO	224625175	573727705	/nfs/dbraw/zinc/72/77/05/573727705.db2.gz	VLORFYJTOOVTFQ-IUYQGCFVSA-N	-1	3	148.114	-2.532	10	30		AAEEHM
O=CC([O-])=C(O)CCO	224625635	573727585	/nfs/dbraw/zinc/72/75/85/573727585.db2.gz	VLANIYKAIBIISW-RXMQYKEDSA-N	-1	3	132.115	-1.502	10	30		AAEEHM
O=CC([O-])=C(O)[C@H](O)CO	224625076	573730234	/nfs/dbraw/zinc/73/02/34/573730234.db2.gz	VLORFYJTOOVTFQ-QWWZWVQMSA-N	-1	3	148.114	-2.532	10	30		AAEEHM
O=C(N[O-])[C@H](O)[C@@H](O)[C@H](O)CO	17064098	573771271	/nfs/dbraw/zinc/77/12/71/573771271.db2.gz	AGVYHANDLPZRFS-FLRLBIABSA-N	-1	3	181.144	-3.433	10	30		AAEEHM
O=C(N[O-])[C@H](O)[C@H](O)[C@@H](O)CO	17064096	573772011	/nfs/dbraw/zinc/77/20/11/573772011.db2.gz	AGVYHANDLPZRFS-PZGQECOJSA-N	-1	3	181.144	-3.433	10	30		AAEEHM
C=CC[C@@H](N)C(=O)N[C@@H]1CO[N-]C1=O	131118859	573788968	/nfs/dbraw/zinc/78/89/68/573788968.db2.gz	VMQYPIILDGPABF-PHDIDXHHSA-N	-1	3	199.210	-1.564	10	30		AAEEHM
C=CC[C@H](N)C(=O)N[C@@H]1CO[N-]C1=O	131118719	573789804	/nfs/dbraw/zinc/78/98/04/573789804.db2.gz	VMQYPIILDGPABF-NTSWFWBYSA-N	-1	3	199.210	-1.564	10	30		AAEEHM
O=C1CCC([O-])=C1O	100516446	573808466	/nfs/dbraw/zinc/80/84/66/573808466.db2.gz	HLOLRONOOCGTRG-UCORVYFPSA-N	-1	3	114.100	-1.153	10	30		AAEEHM
O=C1CCC(O)=C1[O-]	100516446	573808470	/nfs/dbraw/zinc/80/84/70/573808470.db2.gz	HLOLRONOOCGTRG-UCORVYFPSA-N	-1	3	114.100	-1.153	10	30		AAEEHM
O=C1CCC([O-])=C1O	100516444	573808557	/nfs/dbraw/zinc/80/85/57/573808557.db2.gz	HLOLRONOOCGTRG-WVZVXSGGSA-N	-1	3	114.100	-1.153	10	30		AAEEHM
O=C1CCC(O)=C1[O-]	100516444	573808564	/nfs/dbraw/zinc/80/85/64/573808564.db2.gz	HLOLRONOOCGTRG-WVZVXSGGSA-N	-1	3	114.100	-1.153	10	30		AAEEHM
C#CCONC1(CC(=O)[O-])CNC1	308449758	573843878	/nfs/dbraw/zinc/84/38/78/573843878.db2.gz	CWMINEVXIOYEPT-UHFFFAOYSA-N	-1	3	184.195	-1.043	10	30		AAEEHM
NC(=O)c1cc(=O)c([O-])c(C(N)=O)o1	238539753	573850144	/nfs/dbraw/zinc/85/01/44/573850144.db2.gz	MWARREALQWOQDK-RXMQYKEDSA-N	-1	3	198.134	-2.622	10	30		AAEEHM
O=C(C[C@@H]1COCCN1)N[O-]	87509698	573935141	/nfs/dbraw/zinc/93/51/41/573935141.db2.gz	QCVNYZUGVUJWQI-RXMQYKEDSA-N	-1	3	160.173	-1.130	10	30		AAEEHM
OC[C@H]1O[C@H]([S-])[C@H](O)[C@H](O)[C@@H]1O	100686992	573935180	/nfs/dbraw/zinc/93/51/80/573935180.db2.gz	JUSMHIGDXPKSID-QZABAPFNSA-N	-1	3	196.224	-2.284	10	30		AAEEHM
C#CC[C@H](NC(=O)CN)C(=O)[O-]	127654310	573948534	/nfs/dbraw/zinc/94/85/34/573948534.db2.gz	FXASBVONMINQCG-YFKPBYRVSA-N	-1	3	170.168	-1.462	10	30		AAEEHM
C[C@H](NC(=O)c1c[n-]nn1)C(N)=NO	87601853	573971291	/nfs/dbraw/zinc/97/12/91/573971291.db2.gz	YMKGGMASHKBUMS-VKHMYHEASA-N	-1	3	198.186	-1.331	10	30		AAEEHM
C[C@H](NC(=O)c1cnn[n-]1)/C(N)=N/O	87601853	573971294	/nfs/dbraw/zinc/97/12/94/573971294.db2.gz	YMKGGMASHKBUMS-VKHMYHEASA-N	-1	3	198.186	-1.331	10	30		AAEEHM
C[C@H](NC(=O)c1cn[n-]n1)C(N)=NO	87601853	573971299	/nfs/dbraw/zinc/97/12/99/573971299.db2.gz	YMKGGMASHKBUMS-VKHMYHEASA-N	-1	3	198.186	-1.331	10	30		AAEEHM
NC(CNC(=O)c1c[n-]nn1)=NO	87601860	573971624	/nfs/dbraw/zinc/97/16/24/573971624.db2.gz	VOZAIGUYFKKACO-UHFFFAOYSA-N	-1	3	184.159	-1.719	10	30		AAEEHM
NC(CNC(=O)c1cnn[n-]1)=NO	87601860	573971627	/nfs/dbraw/zinc/97/16/27/573971627.db2.gz	VOZAIGUYFKKACO-UHFFFAOYSA-N	-1	3	184.159	-1.719	10	30		AAEEHM
N/C(CNC(=O)c1cn[n-]n1)=N\O	87601860	573971630	/nfs/dbraw/zinc/97/16/30/573971630.db2.gz	VOZAIGUYFKKACO-UHFFFAOYSA-N	-1	3	184.159	-1.719	10	30		AAEEHM
NCC#CC(=O)NCc1nn[n-]n1	717545765	1442053319	/nfs/dbraw/zinc/05/33/19/1442053319.db2.gz	QRRZMDFKDZWRJE-UHFFFAOYSA-N	-1	3	180.171	-2.222	10	30		AAEEHM
NCC#CC(=O)NCc1nnn[n-]1	717545765	1442053323	/nfs/dbraw/zinc/05/33/23/1442053323.db2.gz	QRRZMDFKDZWRJE-UHFFFAOYSA-N	-1	3	180.171	-2.222	10	30		AAEEHM
C#CCOC(=O)CN1CC(=O)[N-]C1=O	732356517	582675380	/nfs/dbraw/zinc/67/53/80/582675380.db2.gz	HYQDXROCJKVMDM-UHFFFAOYSA-N	-1	3	196.162	-1.285	10	30		AAEEHM
O=C1CN=C(NN=C2CCOC2)[N-]1	863175115	583306047	/nfs/dbraw/zinc/30/60/47/583306047.db2.gz	SCENMKJTXZZPOE-UHFFFAOYSA-N	-1	3	182.183	-1.162	10	30		AAEEHM
CN(Cc1nn[n-]n1)C(=O)C#CCN	717426353	1443892567	/nfs/dbraw/zinc/89/25/67/1443892567.db2.gz	HKFBSHKVUZSQOH-UHFFFAOYSA-N	-1	3	194.198	-1.880	10	30		AAEEHM
CN(Cc1nnn[n-]1)C(=O)C#CCN	717426353	1443892569	/nfs/dbraw/zinc/89/25/69/1443892569.db2.gz	HKFBSHKVUZSQOH-UHFFFAOYSA-N	-1	3	194.198	-1.880	10	30		AAEEHM
C#CC[C@H](N)C(=O)Nc1nn[n-]n1	218431067	1449972270	/nfs/dbraw/zinc/97/22/70/1449972270.db2.gz	LGCPAJGKHLNFJB-BYPYZUCNSA-N	-1	3	180.171	-1.511	10	30		AAEEHM
C#CC[C@H](N)C(=O)Nc1nnn[n-]1	218431067	1449972274	/nfs/dbraw/zinc/97/22/74/1449972274.db2.gz	LGCPAJGKHLNFJB-BYPYZUCNSA-N	-1	3	180.171	-1.511	10	30		AAEEHM
C#CCNCC(=O)N[O-]	38809856	343190638	/nfs/dbraw/zinc/19/06/38/343190638.db2.gz	BLSJUJRPKBJXOY-UHFFFAOYSA-N	-1	3	128.131	-1.285	10	30		AAEEHM
OC[C@@H]1O[C@@H]([S-])[C@H](O)[C@@H](O)[C@H]1O	44171044	343261441	/nfs/dbraw/zinc/26/14/41/343261441.db2.gz	JUSMHIGDXPKSID-XKTQNOIPSA-N	-1	3	196.224	-2.284	10	30		AAEEHM
C#CC(=O)NC[C@@H](N)C(=O)[O-]	217357033	166011689	/nfs/dbraw/zinc/01/16/89/166011689.db2.gz	ZKDRKJJXALIWAM-SCSAIBSYSA-N	-1	3	156.141	-1.852	10	30		AAEEHM
C#CC(=O)NC[C@H](N)C(=O)[O-]	39057914	166012823	/nfs/dbraw/zinc/01/28/23/166012823.db2.gz	ZKDRKJJXALIWAM-BYPYZUCNSA-N	-1	3	156.141	-1.852	10	30		AAEEHM
C#CCNC(=O)c1c[nH]c(=O)[n-]c1=O	41634865	166021688	/nfs/dbraw/zinc/02/16/88/166021688.db2.gz	ALFUEWZMHBKLOB-UHFFFAOYSA-N	-1	3	193.162	-1.574	10	30		AAEEHM
C#CCNC(=O)c1cc(=O)[n-]c(=O)[nH]1	41634843	166021970	/nfs/dbraw/zinc/02/19/70/166021970.db2.gz	HVEPAQFQPKPPKV-UHFFFAOYSA-N	-1	3	193.162	-1.162	10	30		AAEEHM
C#CC[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-]	29416817	166031402	/nfs/dbraw/zinc/03/14/02/166031402.db2.gz	XAJDRUDXNXZVCE-NTSWFWBYSA-N	-1	3	184.195	-1.074	10	30		AAEEHM
C#CC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-]	29415111	166032378	/nfs/dbraw/zinc/03/23/78/166032378.db2.gz	BRVZEPQUDVDTNC-NTSWFWBYSA-N	-1	3	184.195	-1.074	10	30		AAEEHM
C#CC[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	29416814	166033633	/nfs/dbraw/zinc/03/36/33/166033633.db2.gz	XAJDRUDXNXZVCE-WDSKDSINSA-N	-1	3	184.195	-1.074	10	30		AAEEHM
C#CC[C@H](NC(=O)[C@H](C)N)C(=O)[O-]	29415108	166033919	/nfs/dbraw/zinc/03/39/19/166033919.db2.gz	BRVZEPQUDVDTNC-WDSKDSINSA-N	-1	3	184.195	-1.074	10	30		AAEEHM
C#C[C@H](O)[C@H](N)C(=O)[O-]	13354058	166039500	/nfs/dbraw/zinc/03/95/00/166039500.db2.gz	RBWXRFBKVDBXEG-IMJSIDKUSA-N	-1	3	129.115	-1.608	10	30		AAEEHM
C=C[C@@H](O)[C@H](N)C(=O)[O-]	34069746	166215175	/nfs/dbraw/zinc/21/51/75/166215175.db2.gz	WVGHVFKPDXZFOD-DMTCNVIQSA-N	-1	3	131.131	-1.055	10	30		AAEEHM
C=C[C@@H](O)[C@@H](N)C(=O)[O-]	34069748	166215363	/nfs/dbraw/zinc/21/53/63/166215363.db2.gz	WVGHVFKPDXZFOD-QWWZWVQMSA-N	-1	3	131.131	-1.055	10	30		AAEEHM
C=C[C@H](O)[C@@H](N)C(=O)[O-]	34069747	166219753	/nfs/dbraw/zinc/21/97/53/166219753.db2.gz	WVGHVFKPDXZFOD-IUYQGCFVSA-N	-1	3	131.131	-1.055	10	30		AAEEHM
C=C[C@H](O)[C@H](N)C(=O)[O-]	34069745	166220098	/nfs/dbraw/zinc/22/00/98/166220098.db2.gz	WVGHVFKPDXZFOD-IMJSIDKUSA-N	-1	3	131.131	-1.055	10	30		AAEEHM
C=C[C@](N)(CO)C(=O)[O-]	34075408	166221760	/nfs/dbraw/zinc/22/17/60/166221760.db2.gz	YCXPVNXHGWYYDW-YFKPBYRVSA-N	-1	3	131.131	-1.053	10	30		AAEEHM
C=Nc1c(N)[nH]c(=O)[n-]c1=O	26506198	166226071	/nfs/dbraw/zinc/22/60/71/166226071.db2.gz	NHOQJKMAKVSWBV-UHFFFAOYSA-N	-1	3	154.129	-1.023	10	30		AAEEHM
CC(=O)NCC(=O)N[O-]	5226324	166271636	/nfs/dbraw/zinc/27/16/36/166271636.db2.gz	GJKZDIUHYRIXSK-UHFFFAOYSA-N	-1	3	132.119	-1.372	10	30		AAEEHM
CN(C=NN)CC(=O)[O-]	256000607	167863195	/nfs/dbraw/zinc/86/31/95/167863195.db2.gz	RZCCFDQBDISNMV-UHFFFAOYSA-N	-1	3	131.135	-1.095	10	30		AAEEHM
COC(=O)c1c([O-])coc1N	39059921	168082442	/nfs/dbraw/zinc/08/24/42/168082442.db2.gz	ZDJLKWCFRHUAKP-UHFFFAOYSA-N	-1	3	157.125	-1.071	10	30		AAEEHM
COC(=O)CS(=O)(=O)[N-]CC#N	42137709	168093121	/nfs/dbraw/zinc/09/31/21/168093121.db2.gz	LAGLHROXVHEHSI-UHFFFAOYSA-N	-1	3	192.196	-1.398	10	30		AAEEHM
CS(=O)(=O)CC[C@H](N)C(=O)N[O-]	27105714	168291506	/nfs/dbraw/zinc/29/15/06/168291506.db2.gz	BYTUFYKBWBMCHW-BYPYZUCNSA-N	-1	3	196.228	-1.746	10	30		AAEEHM
C[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	8577163	168357629	/nfs/dbraw/zinc/35/76/29/168357629.db2.gz	JQDFGZKKXBEANU-QWWZWVQMSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
C[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	8577161	168357776	/nfs/dbraw/zinc/35/77/76/168357776.db2.gz	JQDFGZKKXBEANU-DMTCNVIQSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
C[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	50027512	168377726	/nfs/dbraw/zinc/37/77/26/168377726.db2.gz	HAYVTMHUNMMXCV-QWWZWVQMSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
C[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	50027045	168377744	/nfs/dbraw/zinc/37/77/44/168377744.db2.gz	HAYVTMHUNMMXCV-DMTCNVIQSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
Cn1ncnc1C(=O)N[O-]	39064166	169068317	/nfs/dbraw/zinc/06/83/17/169068317.db2.gz	IZGUEFITVNAEMI-UHFFFAOYSA-N	-1	3	142.118	-1.066	10	30		AAEEHM
N/C(CNCCC(=O)[O-])=N\O	49613995	169132926	/nfs/dbraw/zinc/13/29/26/169132926.db2.gz	GEIZBGFHDOLIMU-UHFFFAOYSA-N	-1	3	161.161	-1.203	10	30		AAEEHM
N/C(CNCC(=O)[O-])=N\O	49605638	169133320	/nfs/dbraw/zinc/13/33/20/169133320.db2.gz	XQFOWBYTHIHBCO-UHFFFAOYSA-N	-1	3	147.134	-1.593	10	30		AAEEHM
NC(=O)CC[C@H](N)C(=O)N[O-]	27099151	169148914	/nfs/dbraw/zinc/14/89/14/169148914.db2.gz	XJXXFBBYOIELSX-VKHMYHEASA-N	-1	3	161.161	-1.915	10	30		AAEEHM
NC(=O)C[C@H](N)C(=O)N[O-]	13548388	169152734	/nfs/dbraw/zinc/15/27/34/169152734.db2.gz	DHIFUYFERUDMAF-REOHCLBHSA-N	-1	3	147.134	-2.306	10	30		AAEEHM
NC(N)=NNN=Nc1nnn[n-]1	5783683	169167446	/nfs/dbraw/zinc/16/74/46/169167446.db2.gz	HACNVSXKTGSSTA-UHFFFAOYSA-N	-1	3	170.140	-2.024	10	30		AAEEHM
NC(N)=NNN=Nc1nn[n-]n1	5783683	169167447	/nfs/dbraw/zinc/16/74/47/169167447.db2.gz	HACNVSXKTGSSTA-UHFFFAOYSA-N	-1	3	170.140	-2.024	10	30		AAEEHM
NCC(=O)NCC(=O)N[O-]	40873910	169175454	/nfs/dbraw/zinc/17/54/54/169175454.db2.gz	NXTDAODSZSXXAY-UHFFFAOYSA-N	-1	3	147.134	-2.433	10	30	in-vivo	AAEEHM
NC[C@H](O)c1nnc(C#CC(=O)[O-])o1	83342628	169213938	/nfs/dbraw/zinc/21/39/38/169213938.db2.gz	BWJIXOVYMSLHOQ-BYPYZUCNSA-N	-1	3	197.150	-1.502	10	30		AAEEHM
N[C@@H](C=O)CC(=O)[O-]	6360527	169243064	/nfs/dbraw/zinc/24/30/64/169243064.db2.gz	CGJJPOYORMGCGE-GSVOUGTGSA-N	-1	3	117.104	-1.013	10	30		AAEEHM
N[C@@H](CCC(=O)[O-])C(=O)NO	13539539	169243449	/nfs/dbraw/zinc/24/34/49/169243449.db2.gz	BSXJLFQCFQUUQC-VKHMYHEASA-N	-1	3	162.145	-1.316	10	30		AAEEHM
N[C@@H](C[C@@H](O)C=O)C(=O)[O-]	895960	169247714	/nfs/dbraw/zinc/24/77/14/169247714.db2.gz	XCXUZPXOFFRGGP-DMTCNVIQSA-N	-1	3	147.130	-1.652	10	30	endogenous,in-man	AAEEHM
N[C@@H]1C(=O)N([O-])C[C@H]1CO	211700044	169249151	/nfs/dbraw/zinc/24/91/51/169249151.db2.gz	WMRRUWZRBMCOMQ-IMJSIDKUSA-N	-1	3	146.146	-1.846	10	30		AAEEHM
N[C@@H]1C(=O)N([O-])C[C@@H]1CO	104657946	169250064	/nfs/dbraw/zinc/25/00/64/169250064.db2.gz	WMRRUWZRBMCOMQ-DMTCNVIQSA-N	-1	3	146.146	-1.846	10	30		AAEEHM
N[C@@H]1CN([O-])C1=O	39118186	169257052	/nfs/dbraw/zinc/25/70/52/169257052.db2.gz	WIPRZRRNYWZHTF-UWTATZPHSA-N	-1	3	102.093	-1.455	10	30		AAEEHM
N[C@@H]1C[C@@H](CO)N([O-])C1=O	219135033	169257974	/nfs/dbraw/zinc/25/79/74/169257974.db2.gz	NEKOSZNMAAYYGJ-IUYQGCFVSA-N	-1	3	146.146	-1.704	10	30		AAEEHM
N[C@@H]1C[C@H](CO)N([O-])C1=O	219134960	169258456	/nfs/dbraw/zinc/25/84/56/169258456.db2.gz	NEKOSZNMAAYYGJ-QWWZWVQMSA-N	-1	3	146.146	-1.704	10	30		AAEEHM
N[C@H](C=O)CC(=O)[O-]	6360492	169263170	/nfs/dbraw/zinc/26/31/70/169263170.db2.gz	CGJJPOYORMGCGE-VKHMYHEASA-N	-1	3	117.104	-1.013	10	30	in-vitro	AAEEHM
N[C@H](CC(=O)[O-])C(=O)NO	13507032	169264273	/nfs/dbraw/zinc/26/42/73/169264273.db2.gz	GBEKONQCRZCCRM-UWTATZPHSA-N	-1	3	148.118	-1.706	10	30		AAEEHM
N[C@H]1C(=O)N([O-])C[C@H]1CCO	27863758	169269063	/nfs/dbraw/zinc/26/90/63/169269063.db2.gz	PWSSXKJEHOCYMU-RFZPGFLSSA-N	-1	3	160.173	-1.456	10	30		AAEEHM
N[C@H]1C(=O)N([O-])C[C@H]1CO	27856048	169269224	/nfs/dbraw/zinc/26/92/24/169269224.db2.gz	WMRRUWZRBMCOMQ-IUYQGCFVSA-N	-1	3	146.146	-1.846	10	30		AAEEHM
N[C@H]1C(=O)N([O-])C[C@@H]1CO	211700141	169269651	/nfs/dbraw/zinc/26/96/51/169269651.db2.gz	WMRRUWZRBMCOMQ-QWWZWVQMSA-N	-1	3	146.146	-1.846	10	30		AAEEHM
N[C@H]1C(=O)N([O-])C[C@H]1O	27325722	169269827	/nfs/dbraw/zinc/26/98/27/169269827.db2.gz	VGRRTBHWJUGFGT-PWNYCUMCSA-N	-1	3	132.119	-2.094	10	30		AAEEHM
N[C@H]1C(=O)N([O-])C[C@@H]1O	27864114	169269982	/nfs/dbraw/zinc/26/99/82/169269982.db2.gz	VGRRTBHWJUGFGT-STHAYSLISA-N	-1	3	132.119	-2.094	10	30		AAEEHM
N[C@H]1CN([O-])C1=O	39118184	169277145	/nfs/dbraw/zinc/27/71/45/169277145.db2.gz	WIPRZRRNYWZHTF-REOHCLBHSA-N	-1	3	102.093	-1.455	10	30		AAEEHM
N[C@H]1C[C@@H](CO)N([O-])C1=O	95923275	169278253	/nfs/dbraw/zinc/27/82/53/169278253.db2.gz	NEKOSZNMAAYYGJ-IMJSIDKUSA-N	-1	3	146.146	-1.704	10	30		AAEEHM
N[C@H]1C[C@H](CO)N([O-])C1=O	219135107	169278415	/nfs/dbraw/zinc/27/84/15/169278415.db2.gz	NEKOSZNMAAYYGJ-DMTCNVIQSA-N	-1	3	146.146	-1.704	10	30		AAEEHM
Nc1cn(CC(=O)N[O-])cn1	36438431	169300587	/nfs/dbraw/zinc/30/05/87/169300587.db2.gz	CQQGYYCDNAAKJF-UHFFFAOYSA-N	-1	3	156.145	-1.029	10	30		AAEEHM
Nc1n[nH]c(C(=O)N[O-])n1	69635567	169304641	/nfs/dbraw/zinc/30/46/41/169304641.db2.gz	KOJIMGPCGJBKSS-UHFFFAOYSA-N	-1	3	143.106	-1.494	10	30		AAEEHM
Nc1nonc1C(=O)N[O-]	5344147	169312304	/nfs/dbraw/zinc/31/23/04/169312304.db2.gz	QXFHVKPREMEVAW-UHFFFAOYSA-N	-1	3	144.090	-1.229	10	30		AAEEHM
[O-]/N=C1C(=N/O)/[C@H](O)[C@H]/1O	100012333	169313790	/nfs/dbraw/zinc/31/37/90/169313790.db2.gz	AMKYEGANWAQCJT-WJPPGCGTSA-N	-1	3	146.102	-1.618	10	30		AAEEHM
[O-]/N=C1C(=N/O)/[C@@H](O)[C@@H]/1O	100012337	169314136	/nfs/dbraw/zinc/31/41/36/169314136.db2.gz	AMKYEGANWAQCJT-NQAIBHAKSA-N	-1	3	146.102	-1.618	10	30		AAEEHM
[O-]/N=C1C(=N/O)/[C@@H](O)[C@H]/1O	100012330	169314265	/nfs/dbraw/zinc/31/42/65/169314265.db2.gz	AMKYEGANWAQCJT-CZDSBCKCSA-N	-1	3	146.102	-1.618	10	30		AAEEHM
[O-]/N=C1C(=N/O)/[C@H](O)[C@@H]/1O	100012330	169314266	/nfs/dbraw/zinc/31/42/66/169314266.db2.gz	AMKYEGANWAQCJT-CZDSBCKCSA-N	-1	3	146.102	-1.618	10	30		AAEEHM
O=C(N[O-])[C@H](O)[C@H](O)CO	5830336	169330449	/nfs/dbraw/zinc/33/04/49/169330449.db2.gz	SJYJPXDRLWCEKB-PWNYCUMCSA-N	-1	3	151.118	-2.794	10	30	in-vitro	AAEEHM
O=C([O-])C=NNC1=NCCN1	28247761	169335265	/nfs/dbraw/zinc/33/52/65/169335265.db2.gz	RPKRHPJQAAKFDZ-BAQGIRSFSA-N	-1	3	156.145	-1.394	10	30		AAEEHM
O=C1C=CCO[C@]1([O-])C(O)O	5133319	169366789	/nfs/dbraw/zinc/36/67/89/169366789.db2.gz	CCBGJZIXYONESN-LURJTMIESA-N	-1	3	160.125	-1.859	10	30		AAEEHM
O=C1C=CCO[C@@]1([O-])C(O)O	5133314	169367054	/nfs/dbraw/zinc/36/70/54/169367054.db2.gz	CCBGJZIXYONESN-ZCFIWIBFSA-N	-1	3	160.125	-1.859	10	30		AAEEHM
O=C1CC[C@H](C(=O)N[O-])N1	5133423	169375889	/nfs/dbraw/zinc/37/58/89/169375889.db2.gz	ANPFIWMQFQGGFQ-GSVOUGTGSA-N	-1	3	144.130	-1.230	10	30		AAEEHM
O=C1[C@H]2C[C@H](CN2)N1[O-]	27868480	169393882	/nfs/dbraw/zinc/39/38/82/169393882.db2.gz	OOZYGTATWYQPIZ-QWWZWVQMSA-N	-1	3	128.131	-1.052	10	30		AAEEHM
O=CN1CCN([O-])C(=O)C1	39061430	169398354	/nfs/dbraw/zinc/39/83/54/169398354.db2.gz	YVDSMJPHWFPENE-UHFFFAOYSA-N	-1	3	144.130	-1.324	10	30		AAEEHM
OC[C@@H]1O[C@@H]([S-])[C@@H](O)[C@H](O)[C@H]1O	22066948	169434010	/nfs/dbraw/zinc/43/40/10/169434010.db2.gz	JUSMHIGDXPKSID-QYESYBIKSA-N	-1	3	196.224	-2.284	10	30		AAEEHM
OC[C@H]1O[C@@H]([S-])[C@@H](O)[C@H](O)[C@H]1O	22066951	169436633	/nfs/dbraw/zinc/43/66/33/169436633.db2.gz	JUSMHIGDXPKSID-RDQKPOQOSA-N	-1	3	196.224	-2.284	10	30		AAEEHM
[O-]c1coc([C@H](O)CO)c1	3644504	171009433	/nfs/dbraw/zinc/00/94/33/171009433.db2.gz	ZKKWNLUNMKLFKO-RXMQYKEDSA-N	-1	3	144.126	-1.177	10	30		AAEEHM
NCC(=O)N[C@H](CS)C(=O)[O-]	8577155	171021604	/nfs/dbraw/zinc/02/16/04/171021604.db2.gz	MFBYPDKTAJXHNI-GSVOUGTGSA-N	-1	3	178.213	-1.556	10	30	endogenous,in-man	AAEEHM
NC(N=O)NC[C@@H](N)C(=O)[O-]	38476030	171069070	/nfs/dbraw/zinc/06/90/70/171069070.db2.gz	RPHCSGPGZUWMRV-UWTATZPHSA-N	-1	3	162.149	-2.308	10	30		AAEEHM
N#Cc1[n-]nnc1C(N)=O	39063606	171072549	/nfs/dbraw/zinc/07/25/49/171072549.db2.gz	NYMNVVMHCRPLTL-UHFFFAOYSA-N	-1	3	137.102	-1.225	10	30		AAEEHM
N#Cc1nn[n-]c1C(N)=O	39063606	171072550	/nfs/dbraw/zinc/07/25/50/171072550.db2.gz	NYMNVVMHCRPLTL-UHFFFAOYSA-N	-1	3	137.102	-1.225	10	30		AAEEHM
N#Cc1n[n-]nc1C(N)=O	39063606	171072552	/nfs/dbraw/zinc/07/25/52/171072552.db2.gz	NYMNVVMHCRPLTL-UHFFFAOYSA-N	-1	3	137.102	-1.225	10	30		AAEEHM
C#CCNC(=O)[C@@H](N)CCC(=O)[O-]	82962189	171087904	/nfs/dbraw/zinc/08/79/04/171087904.db2.gz	UCGAFZMIDYWZPJ-LURJTMIESA-N	-1	3	184.195	-1.072	10	30		AAEEHM
Nc1[nH]c(=O)[n-]c(=O)c1C=O	100210625	171144285	/nfs/dbraw/zinc/14/42/85/171144285.db2.gz	ZLMVVMIFXLHKSX-REOHCLBHSA-N	-1	3	155.113	-1.592	10	30		AAEEHM
CC#C[C@H](O)[C@H](N)C(=O)[O-]	13353088	171192986	/nfs/dbraw/zinc/19/29/86/171192986.db2.gz	PCFXPXBZUKADGY-WHFBIAKZSA-N	-1	3	143.142	-1.218	10	30		AAEEHM
CC#C[C@@H](O)[C@H](N)C(=O)[O-]	13353092	171193007	/nfs/dbraw/zinc/19/30/07/171193007.db2.gz	PCFXPXBZUKADGY-UHNVWZDZSA-N	-1	3	143.142	-1.218	10	30		AAEEHM
CC#C[C@H](O)[C@@H](N)C(=O)[O-]	13353096	171206506	/nfs/dbraw/zinc/20/65/06/171206506.db2.gz	PCFXPXBZUKADGY-CRCLSJGQSA-N	-1	3	143.142	-1.218	10	30		AAEEHM
CC#C[C@@H](O)[C@@H](N)C(=O)[O-]	13353100	171206591	/nfs/dbraw/zinc/20/65/91/171206591.db2.gz	PCFXPXBZUKADGY-RFZPGFLSSA-N	-1	3	143.142	-1.218	10	30		AAEEHM
C=C[C@@](N)(CO)C(=O)[O-]	34075407	171212376	/nfs/dbraw/zinc/21/23/76/171212376.db2.gz	YCXPVNXHGWYYDW-RXMQYKEDSA-N	-1	3	131.131	-1.053	10	30		AAEEHM
[O-]c1coc([C@@H](O)CO)c1	3644505	171220866	/nfs/dbraw/zinc/22/08/66/171220866.db2.gz	ZKKWNLUNMKLFKO-YFKPBYRVSA-N	-1	3	144.126	-1.177	10	30		AAEEHM
O=C1CC[C@@H](C(=O)N[O-])N1	5133410	171221621	/nfs/dbraw/zinc/22/16/21/171221621.db2.gz	ANPFIWMQFQGGFQ-VKHMYHEASA-N	-1	3	144.130	-1.230	10	30		AAEEHM
C[C@@H](NC(N)=O)C(=O)N[O-]	218875246	344417471	/nfs/dbraw/zinc/41/74/71/344417471.db2.gz	OJKOOCXQSWQZJZ-UWTATZPHSA-N	-1	3	147.134	-1.451	10	30		AAEEHM
O=C(CCN1CCNC(=O)C1)N[O-]	306162539	345053851	/nfs/dbraw/zinc/05/38/51/345053851.db2.gz	GYBWVONBVMWRTM-UHFFFAOYSA-N	-1	3	187.199	-1.686	10	30		AAEEHM
NC(=O)[C@@H]1CC[C@H](C(=O)N[O-])O1	307515164	346085215	/nfs/dbraw/zinc/08/52/15/346085215.db2.gz	DPWIOHDKDQJYTR-IUYQGCFVSA-N	-1	3	174.156	-1.475	10	30		AAEEHM
N[C@@H](CC(=O)[O-])C(=O)NO	4096026	342986919	/nfs/dbraw/zinc/98/69/19/342986919.db2.gz	GBEKONQCRZCCRM-REOHCLBHSA-N	-1	3	148.118	-1.706	10	30	in-vitro	AAEEHM
O=c1[n-]c(=O)c(C#CCO)c[nH]1	22203409	343080879	/nfs/dbraw/zinc/08/08/79/343080879.db2.gz	QQUDYGFTJFEYEA-UHFFFAOYSA-N	-1	3	166.136	-1.593	10	30		AAEEHM
N/C(=N/[O-])c1ncc[nH]c1=O	54381982	343322568	/nfs/dbraw/zinc/32/25/68/343322568.db2.gz	MPNRKKVVZQAQFO-UHFFFAOYSA-N	-1	3	154.129	-1.136	10	30		AAEEHM
CCOC(=O)C(=C[O-])NC=O	59533469	343345516	/nfs/dbraw/zinc/34/55/16/343345516.db2.gz	QCUQIDBHETURIC-YFKPBYRVSA-N	-1	3	159.141	-1.137	10	30		AAEEHM
CCOC(=O)C(=C[O-])NC=O	59544898	343345728	/nfs/dbraw/zinc/34/57/28/343345728.db2.gz	QCUQIDBHETURIC-RXMQYKEDSA-N	-1	3	159.141	-1.137	10	30		AAEEHM
O=C(N[O-])[C@@H]1CNCCO1	69635430	343428889	/nfs/dbraw/zinc/42/88/89/343428889.db2.gz	NNHBNIJWACIHTC-BYPYZUCNSA-N	-1	3	146.146	-1.520	10	30		AAEEHM
O=C(N[O-])[C@H]1CNCCO1	69635432	343429393	/nfs/dbraw/zinc/42/93/93/343429393.db2.gz	NNHBNIJWACIHTC-SCSAIBSYSA-N	-1	3	146.146	-1.520	10	30		AAEEHM
NC(=O)C[C@@H](N)C(=O)N[O-]	69635559	343430068	/nfs/dbraw/zinc/43/00/68/343430068.db2.gz	DHIFUYFERUDMAF-UWTATZPHSA-N	-1	3	147.134	-2.306	10	30		AAEEHM
Cn1c(N)c(/C=N/[O-])c(=O)n(C)c1=O	111923123	343754757	/nfs/dbraw/zinc/75/47/57/343754757.db2.gz	XWJVBDGDFTVCKE-YCRREMRBSA-N	-1	3	198.182	-1.526	10	30		AAEEHM
O=C1CN(C[C@H]2CO2)C(=O)[N-]1	114061519	343761656	/nfs/dbraw/zinc/76/16/56/343761656.db2.gz	RJXOUJMYPFAIBK-BYPYZUCNSA-N	-1	3	156.141	-1.063	10	30		AAEEHM
O=C1CN(C[C@@H]2CO2)C(=O)[N-]1	114061517	343761667	/nfs/dbraw/zinc/76/16/67/343761667.db2.gz	RJXOUJMYPFAIBK-SCSAIBSYSA-N	-1	3	156.141	-1.063	10	30		AAEEHM
O=c1[n-]c(=O)c(C#CCCO)c[nH]1	114784591	343764375	/nfs/dbraw/zinc/76/43/75/343764375.db2.gz	PCMOKWWPQIHIPM-UHFFFAOYSA-N	-1	3	180.163	-1.203	10	30		AAEEHM
C#CC[C@@H](N)C(=O)N[O-]	128813066	343837960	/nfs/dbraw/zinc/83/79/60/343837960.db2.gz	YDSTZTKPKDGGQT-SCSAIBSYSA-N	-1	3	128.131	-1.158	10	30		AAEEHM
C#CC[C@H](N)C(=O)N[O-]	128812844	343838071	/nfs/dbraw/zinc/83/80/71/343838071.db2.gz	YDSTZTKPKDGGQT-BYPYZUCNSA-N	-1	3	128.131	-1.158	10	30		AAEEHM
CN1N[C@@H](O)C(=O)N[C@@H]1[S-]	143195654	344017303	/nfs/dbraw/zinc/01/73/03/344017303.db2.gz	PXQJNSRMJAXCJD-IMJSIDKUSA-N	-1	3	163.202	-1.916	10	30		AAEEHM
CN1N[C@H](O)C(=O)N[C@@H]1[S-]	143195844	344017353	/nfs/dbraw/zinc/01/73/53/344017353.db2.gz	PXQJNSRMJAXCJD-DMTCNVIQSA-N	-1	3	163.202	-1.916	10	30		AAEEHM
CN(C)C1=NC(=N)/C(=N\[O-])C(=O)N1	145329860	344032936	/nfs/dbraw/zinc/03/29/36/344032936.db2.gz	RGHHUSXXKBPORM-XCVCLJGOSA-N	-1	3	183.171	-1.159	10	30		AAEEHM
O=C(CN1C(=O)CNC1=O)N[O-]	148143524	344049404	/nfs/dbraw/zinc/04/94/04/344049404.db2.gz	MGZJPYFVVYWWTK-UHFFFAOYSA-N	-1	3	173.128	-1.956	10	30		AAEEHM
Cn1cc([C@H](N)C(=O)N[O-])cn1	149428522	344066095	/nfs/dbraw/zinc/06/60/95/344066095.db2.gz	AVHNFQANVFEDAS-YFKPBYRVSA-N	-1	3	170.172	-1.075	10	30		AAEEHM
Cn1cc([C@@H](N)C(=O)N[O-])cn1	149428725	344066261	/nfs/dbraw/zinc/06/62/61/344066261.db2.gz	AVHNFQANVFEDAS-RXMQYKEDSA-N	-1	3	170.172	-1.075	10	30		AAEEHM
O=C1C[C@@H](C(=O)N[O-])NC(=O)N1	215679996	344391170	/nfs/dbraw/zinc/39/11/70/344391170.db2.gz	AAXNPADPALQHGT-REOHCLBHSA-N	-1	3	173.128	-1.910	10	30		AAEEHM
O=C(N[O-])c1ccc(=O)[nH]n1	218023630	344409477	/nfs/dbraw/zinc/40/94/77/344409477.db2.gz	PDUDOWGZXIUAOR-UHFFFAOYSA-N	-1	3	155.113	-1.111	10	30		AAEEHM
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N#Cc1c([C@@H]2C[C@@H](O)CN2)[n-][nH]c1=O	259542414	573655984	/nfs/dbraw/zinc/65/59/84/573655984.db2.gz	CRXZONVBKCYSIA-XINAWCOVSA-N	-1	3	194.194	-1.030	10	30		AAEEHM
N#Cc1c([C@H]2C[C@@H](O)CN2)[n-][nH]c1=O	259542406	573656302	/nfs/dbraw/zinc/65/63/02/573656302.db2.gz	CRXZONVBKCYSIA-INEUFUBQSA-N	-1	3	194.194	-1.030	10	30		AAEEHM
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O=C(N[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	17064100	573769470	/nfs/dbraw/zinc/76/94/70/573769470.db2.gz	AGVYHANDLPZRFS-YVZJFKFKSA-N	-1	3	181.144	-3.433	10	30		AAEEHM
NCC#CC(=O)N1CC(C(=O)[O-])C1	717557021	573795864	/nfs/dbraw/zinc/79/58/64/573795864.db2.gz	RODSOAJONJCCHZ-UHFFFAOYSA-N	-1	3	182.179	-1.509	10	30		AAEEHM
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CC(=O)O/N=C/c1cc(=O)[n-]c(=O)[nH]1	238129851	573823578	/nfs/dbraw/zinc/82/35/78/573823578.db2.gz	TXMUXWLBBYKRRK-FPYGCLRLSA-N	-1	3	197.150	-1.040	10	30		AAEEHM
N#CCOC[C@@]1([O-])N=C(N)CO1	238547619	573862089	/nfs/dbraw/zinc/86/20/89/573862089.db2.gz	KDQSLVJFESDAHO-LURJTMIESA-N	-1	3	171.156	-1.440	10	30		AAEEHM
NC[C@@H](O)c1nnc(C#CC(=O)[O-])o1	238552353	573875790	/nfs/dbraw/zinc/87/57/90/573875790.db2.gz	BWJIXOVYMSLHOQ-SCSAIBSYSA-N	-1	3	197.150	-1.502	10	30		AAEEHM
C#CC[C@H](NC(=O)CNC)C(=O)[O-]	127659460	573946663	/nfs/dbraw/zinc/94/66/63/573946663.db2.gz	DJVXVBPGPAOXKR-LURJTMIESA-N	-1	3	184.195	-1.202	10	30		AAEEHM
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C#CCO[N-]C(=O)[C@H]1C[C@H]1C(N)=O	912449739	630819266	/nfs/dbraw/zinc/81/92/66/630819266.db2.gz	BQVGOCZCYPJMIJ-RITPCOANSA-N	-1	3	182.179	-1.211	10	30		AAEEHM
CN1N[C@H](O)C(=O)N[C@H]1[S-]	504603566	529831296	/nfs/dbraw/zinc/83/12/96/529831296.db2.gz	PXQJNSRMJAXCJD-QWWZWVQMSA-N	-1	3	163.202	-1.916	10	30		AAEEHM
O=C([O-])C#C[C@H]1CNCCN1	685954839	537847742	/nfs/dbraw/zinc/84/77/42/537847742.db2.gz	XRMMAWSIEIHLOK-LURJTMIESA-N	-1	3	154.169	-1.364	10	30		AAEEHM
O=C([O-])C#C[C@@H]1CNCCN1	685954843	537850093	/nfs/dbraw/zinc/85/00/93/537850093.db2.gz	XRMMAWSIEIHLOK-ZCFIWIBFSA-N	-1	3	154.169	-1.364	10	30		AAEEHM
C=C(CO)C(=O)[N-]OCC(N)=O	308086810	757104649	/nfs/dbraw/zinc/10/46/49/757104649.db2.gz	OWCKQPCJTBXLHD-UHFFFAOYSA-N	-1	3	174.156	-1.932	10	30		AAEEHM
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NCC(F)(F)C(=O)[N-]CC#CCO	717480862	573555643	/nfs/dbraw/zinc/55/56/43/573555643.db2.gz	LVGCWWCFECAXAY-UHFFFAOYSA-N	-1	3	192.165	-1.308	10	30		AAEEHM
C=C(CNC[C@H](O)CO)C(=O)[O-]	236511352	572793947	/nfs/dbraw/zinc/79/39/47/572793947.db2.gz	FVXJENLNHAEKPA-LURJTMIESA-N	-1	3	175.184	-1.430	10	30		AAEEHM
C#CCN(CC(=O)[O-])C(=O)[C@@H](C)N	86140343	572872363	/nfs/dbraw/zinc/87/23/63/572872363.db2.gz	JFHGOBLGIHVPNX-ZCFIWIBFSA-N	-1	3	184.195	-1.120	10	30		AAEEHM
COCC(=O)N[C@H]1CCN([O-])C1=O	1117736768	757630404	/nfs/dbraw/zinc/63/04/04/757630404.db2.gz	AEGMPAVIRKCNQI-YFKPBYRVSA-N	-1	3	188.183	-1.261	10	30		AAEEHM
COCC(=O)N[C@@H]1CCN([O-])C1=O	1117736767	757633041	/nfs/dbraw/zinc/63/30/41/757633041.db2.gz	AEGMPAVIRKCNQI-RXMQYKEDSA-N	-1	3	188.183	-1.261	10	30		AAEEHM
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O=CCn1cc(F)c(=O)[n-]c1=O	82452398	573041829	/nfs/dbraw/zinc/04/18/29/573041829.db2.gz	QBFZULXEKGVRJE-UHFFFAOYSA-N	-1	3	172.115	-1.125	10	30		AAEEHM
C#CC[C@@H](N)C(=O)N(C)CC(=O)[O-]	128462420	573042065	/nfs/dbraw/zinc/04/20/65/573042065.db2.gz	FPKIEVPMZPYKHA-ZCFIWIBFSA-N	-1	3	184.195	-1.120	10	30		AAEEHM
C[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	50027488	573223999	/nfs/dbraw/zinc/22/39/99/573223999.db2.gz	HAYVTMHUNMMXCV-IUYQGCFVSA-N	-1	3	192.240	-1.167	10	30	endogenous,in-man	AAEEHM
C[C@H](O)[C@@H](O)[C@H](O)C(=O)N[O-]	217971674	573389463	/nfs/dbraw/zinc/38/94/63/573389463.db2.gz	NIBKBYPRPXBEDB-NUNKFHFFSA-N	-1	3	165.145	-2.406	10	30		AAEEHM
N[C@H](C[C@@H](O)C=O)C(=O)[O-]	13542183	571988510	/nfs/dbraw/zinc/98/85/10/571988510.db2.gz	XCXUZPXOFFRGGP-QWWZWVQMSA-N	-1	3	147.130	-1.652	10	30		AAEEHM
N#C[C@H]1CN(C[C@H](N)C(=O)[O-])CCO1	86655626	573541542	/nfs/dbraw/zinc/54/15/42/573541542.db2.gz	HPGFUQAJXYJSQW-BQBZGAKWSA-N	-1	3	199.210	-1.377	10	30		AAEEHM
NC(=O)NCC(=O)N[O-]	104594611	573051756	/nfs/dbraw/zinc/05/17/56/573051756.db2.gz	CQDTYIDYVCSYAA-UHFFFAOYSA-N	-1	3	133.107	-1.840	10	30		AAEEHM
COC(=O)C(=C[O-])NC=O	104609640	573069101	/nfs/dbraw/zinc/06/91/01/573069101.db2.gz	DDUKOKUCBCDGIR-SCSAIBSYSA-N	-1	3	145.114	-1.527	10	30		AAEEHM
N#CNC1=NCCC(=O)[N-]1	104608434	573069253	/nfs/dbraw/zinc/06/92/53/573069253.db2.gz	MZZVKEYCTMYUJU-UHFFFAOYSA-N	-1	3	138.130	-1.067	10	30		AAEEHM
CNN=Cc1c[nH]c(=O)[n-]c1=O	238316004	573244558	/nfs/dbraw/zinc/24/45/58/573244558.db2.gz	QAXFWVKAKYKPFH-YCRREMRBSA-N	-1	3	168.156	-1.384	10	30		AAEEHM
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C#CCN(C)C(=O)[C@H](N)CC(=O)[O-]	130021375	573426476	/nfs/dbraw/zinc/42/64/76/573426476.db2.gz	HKFKJJBAVBHDIF-ZCFIWIBFSA-N	-1	3	184.195	-1.120	10	30		AAEEHM
NCC#CC(=O)N[C@H]1C[C@H](C(=O)[O-])C1	717426367	573442144	/nfs/dbraw/zinc/44/21/44/573442144.db2.gz	HPPKHSHSDBEQDX-LJGSYFOKSA-N	-1	3	196.206	-1.072	10	30		AAEEHM
NCC#CC(=O)NC1CC(C(=O)[O-])C1	717426368	573445286	/nfs/dbraw/zinc/44/52/86/573445286.db2.gz	HPPKHSHSDBEQDX-UHFFFAOYSA-N	-1	3	196.206	-1.072	10	30		AAEEHM
NCC#CC(=O)NCCCC(=O)[O-]	717443556	573467800	/nfs/dbraw/zinc/46/78/00/573467800.db2.gz	JPCCADMCIVIGLV-UHFFFAOYSA-N	-1	3	184.195	-1.071	10	30		AAEEHM
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Cn1ccnc(/C(N)=N/[O-])c1=O	238516193	573803434	/nfs/dbraw/zinc/80/34/34/573803434.db2.gz	PWKFVIDLQZIOPE-UHFFFAOYSA-N	-1	3	168.156	-1.125	10	30		AAEEHM
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NN=Cc1c[nH]c(=O)[n-]c1=O	238552019	573874673	/nfs/dbraw/zinc/87/46/73/573874673.db2.gz	LUJGASZYPCMRIB-KRXBUXKQSA-N	-1	3	154.129	-1.644	10	30		AAEEHM
NN=Cc1c(N)[nH]c(=O)[n-]c1=O	238551997	573875625	/nfs/dbraw/zinc/87/56/25/573875625.db2.gz	CMIFIEYVNXOXOP-UNXLUWIOSA-N	-1	3	169.144	-2.062	10	30		AAEEHM
NCC#CC(=O)N[C@H]1CO[N-]C1=O	717573367	573900296	/nfs/dbraw/zinc/90/02/96/573900296.db2.gz	IEZPBTSQGFKGAP-YFKPBYRVSA-N	-1	3	183.167	-2.505	10	30		AAEEHM
N#Cc1ncn(C[C@H](N)C(=O)[O-])n1	81129791	573933448	/nfs/dbraw/zinc/93/34/48/573933448.db2.gz	XKWAJXDBWRTWES-BYPYZUCNSA-N	-1	3	181.155	-1.438	10	30		AAEEHM
C#CC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	127617218	573933500	/nfs/dbraw/zinc/93/35/00/573933500.db2.gz	BRVZEPQUDVDTNC-RITPCOANSA-N	-1	3	184.195	-1.074	10	30		AAEEHM
C[C@@H](NC(=O)c1c[n-]nn1)C(N)=NO	87601854	573972468	/nfs/dbraw/zinc/97/24/68/573972468.db2.gz	YMKGGMASHKBUMS-GSVOUGTGSA-N	-1	3	198.186	-1.331	10	30		AAEEHM
C[C@@H](NC(=O)c1cnn[n-]1)/C(N)=N/O	87601854	573972470	/nfs/dbraw/zinc/97/24/70/573972470.db2.gz	YMKGGMASHKBUMS-GSVOUGTGSA-N	-1	3	198.186	-1.331	10	30		AAEEHM
C[C@@H](NC(=O)c1cn[n-]n1)C(N)=NO	87601854	573972473	/nfs/dbraw/zinc/97/24/73/573972473.db2.gz	YMKGGMASHKBUMS-GSVOUGTGSA-N	-1	3	198.186	-1.331	10	30		AAEEHM
N[C@H]1CC(C(=O)[O-])CC(=O)C1=O	111326877	574009331	/nfs/dbraw/zinc/00/93/31/574009331.db2.gz	NTKDYXWKDJOXSZ-NJGYIYPDSA-N	-1	3	171.152	-1.342	10	30		AAEEHM
N[C@@H]1CC(C(=O)[O-])CC(=O)C1=O	111326879	574010816	/nfs/dbraw/zinc/01/08/16/574010816.db2.gz	NTKDYXWKDJOXSZ-INEUFUBQSA-N	-1	3	171.152	-1.342	10	30		AAEEHM
C=CCNCC(=O)NCc1nn[n-]n1	86139524	1423639751	/nfs/dbraw/zinc/63/97/51/1423639751.db2.gz	PWIJJAVPPZFDAK-UHFFFAOYSA-N	-1	3	196.214	-1.409	10	30		AAEEHM
C=CCNCC(=O)NCc1nnn[n-]1	86139524	1423639753	/nfs/dbraw/zinc/63/97/53/1423639753.db2.gz	PWIJJAVPPZFDAK-UHFFFAOYSA-N	-1	3	196.214	-1.409	10	30		AAEEHM
C#CC[C@@H](N)C(=O)NCc1nn[n-]n1	128634780	1423757431	/nfs/dbraw/zinc/75/74/31/1423757431.db2.gz	NBFQSIMPCMABJP-RXMQYKEDSA-N	-1	3	194.198	-1.834	10	30		AAEEHM
C#CC[C@@H](N)C(=O)NCc1nnn[n-]1	128634780	1423757434	/nfs/dbraw/zinc/75/74/34/1423757434.db2.gz	NBFQSIMPCMABJP-RXMQYKEDSA-N	-1	3	194.198	-1.834	10	30		AAEEHM
C#CC[C@H](N)C(=O)NCc1nn[n-]n1	128634543	1423857345	/nfs/dbraw/zinc/85/73/45/1423857345.db2.gz	NBFQSIMPCMABJP-YFKPBYRVSA-N	-1	3	194.198	-1.834	10	30		AAEEHM
C#CC[C@H](N)C(=O)NCc1nnn[n-]1	128634543	1423857349	/nfs/dbraw/zinc/85/73/49/1423857349.db2.gz	NBFQSIMPCMABJP-YFKPBYRVSA-N	-1	3	194.198	-1.834	10	30		AAEEHM
NCC#CC(=O)Nc1nn[n-]n1	709930517	1426090181	/nfs/dbraw/zinc/09/01/81/1426090181.db2.gz	PMGNQKMUJIOKBD-UHFFFAOYSA-N	-1	3	166.144	-1.900	10	30		AAEEHM
NCC#CC(=O)Nc1nnn[n-]1	709930517	1426090186	/nfs/dbraw/zinc/09/01/86/1426090186.db2.gz	PMGNQKMUJIOKBD-UHFFFAOYSA-N	-1	3	166.144	-1.900	10	30		AAEEHM
C[C@H](NC(=O)C#CCN)c1nn[n-]n1	717478783	1427450184	/nfs/dbraw/zinc/45/01/84/1427450184.db2.gz	MVBZSVAXHHPUFR-YFKPBYRVSA-N	-1	3	194.198	-1.661	10	30		AAEEHM
C[C@H](NC(=O)C#CCN)c1nnn[n-]1	717478783	1427450185	/nfs/dbraw/zinc/45/01/85/1427450185.db2.gz	MVBZSVAXHHPUFR-YFKPBYRVSA-N	-1	3	194.198	-1.661	10	30		AAEEHM
NCC#CC(=O)NCCc1nn[n-]n1	717478481	1427802098	/nfs/dbraw/zinc/80/20/98/1427802098.db2.gz	KLYXBEKPVMXYHJ-UHFFFAOYSA-N	-1	3	194.198	-2.180	10	30		AAEEHM
NCC#CC(=O)NCCc1nnn[n-]1	717478481	1427802101	/nfs/dbraw/zinc/80/21/01/1427802101.db2.gz	KLYXBEKPVMXYHJ-UHFFFAOYSA-N	-1	3	194.198	-2.180	10	30		AAEEHM
C[C@@H](NC(=O)C#CCN)c1nn[n-]n1	717478782	1428770285	/nfs/dbraw/zinc/77/02/85/1428770285.db2.gz	MVBZSVAXHHPUFR-RXMQYKEDSA-N	-1	3	194.198	-1.661	10	30		AAEEHM
C[C@@H](NC(=O)C#CCN)c1nnn[n-]1	717478782	1428770289	/nfs/dbraw/zinc/77/02/89/1428770289.db2.gz	MVBZSVAXHHPUFR-RXMQYKEDSA-N	-1	3	194.198	-1.661	10	30		AAEEHM
N[C@@H]1CC(C(=O)[O-])CC(=O)C1=O	4102336	560196834	/nfs/dbraw/zinc/19/68/34/560196834.db2.gz	NTKDYXWKDJOXSZ-XINAWCOVSA-N	-1	3	171.152	-1.342	10	30	in-vitro	AAEEHM
C#C[C@@H](O)[C@H](N)C(=O)[O-]	5112434	560200568	/nfs/dbraw/zinc/20/05/68/560200568.db2.gz	RBWXRFBKVDBXEG-DMTCNVIQSA-N	-1	3	129.115	-1.608	10	30	in-vitro	AAEEHM
Cn1cnc(C(=O)N[O-])n1	82124774	1169107424	/nfs/dbraw/zinc/10/74/24/1169107424.db2.gz	FCFVTYIPIULXJE-UHFFFAOYSA-N	-1	3	142.118	-1.066	10	30		AAEEHM