smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cc(C#N)c(O)cc1[O-]	257950261	573127795	/nfs/dbraw/zinc/12/77/95/573127795.db2.gz	FPRQCDXOTPOQES-UHFFFAOYSA-N	-1	1	160.132	0.841	50	30		ACEAMM
O=C(Nc1nnn[n-]1)C1CCCC1	6855124	1447131932	/nfs/dbraw/zinc/13/19/32/1447131932.db2.gz	YBLBKZJADYZEJZ-UHFFFAOYSA-N	-1	1	181.199	0.978	50	30		ACEAMM
Cc1cc(=O)[n-]c(C)c1C#N	297036	342932830	/nfs/dbraw/zinc/93/28/30/342932830.db2.gz	OSLDZOOVQHCMAM-UHFFFAOYSA-N	-1	1	148.165	0.863	50	30	in-vitro	ACEAMM
Cc1cc(C)c(C#N)c(=O)[n-]1	8615639	343019022	/nfs/dbraw/zinc/01/90/22/343019022.db2.gz	OCYMJCILWYHKAU-UHFFFAOYSA-N	-1	1	148.165	0.863	50	30	in-vitro	ACEAMM
N#CCNC(=O)c1cncc([O-])c1	82651591	343609076	/nfs/dbraw/zinc/60/90/76/343609076.db2.gz	ANIPPFWMKDPTAG-UHFFFAOYSA-N	-1	1	177.163	0.041	50	30		ACEAMM
CC[C@H](C)[C@@H]1NC(=O)C(=C(C)[O-])C1=O	95671351	343685484	/nfs/dbraw/zinc/68/54/84/343685484.db2.gz	CEIZFXOZIQNICU-XNCJUZBTSA-N	-1	1	197.234	0.932	50	30	endogenous,in-man	ACEAMM
CC1C(=O)C=C([O-])C1=O	100050265	343709780	/nfs/dbraw/zinc/70/97/80/343709780.db2.gz	HPIMTLHZUBCGFN-UHFFFAOYSA-N	-1	1	126.111	0.360	50	30		ACEAMM
C#CCSc1nc(N)cc(=O)[n-]1	2696164	166031596	/nfs/dbraw/zinc/03/15/96/166031596.db2.gz	CYRHUKQVXWTRFJ-UHFFFAOYSA-N	-1	1	181.220	0.077	50	30		ACEAMM
C#CCSc1nc(C)cc(=O)[n-]1	9143504	166031809	/nfs/dbraw/zinc/03/18/09/166031809.db2.gz	UERWZDHZLXJZAT-UHFFFAOYSA-N	-1	1	180.232	0.804	50	30		ACEAMM
C/C(=N\[O-])C(=O)NCc1ccccn1	13119612	166052724	/nfs/dbraw/zinc/05/27/24/166052724.db2.gz	WVORFKPUSXTJGQ-KPKJPENVSA-N	-1	1	193.206	0.548	50	30		ACEAMM
C/C(=N/[O-])c1cnccn1	100067446	166053804	/nfs/dbraw/zinc/05/38/04/166053804.db2.gz	PGKUDCNZFWEAFG-UITAMQMPSA-N	-1	1	137.142	0.675	50	30		ACEAMM
C/C(=N\[O-])C(=O)NCc1ccncc1	13119604	166054473	/nfs/dbraw/zinc/05/44/73/166054473.db2.gz	GNICYWBQFNWTEP-KPKJPENVSA-N	-1	1	193.206	0.548	50	30		ACEAMM
C/C(=N\[O-])C(=O)NCc1cccnc1	4561905	166054608	/nfs/dbraw/zinc/05/46/08/166054608.db2.gz	FDKBXNODEUAORP-KPKJPENVSA-N	-1	1	193.206	0.548	50	30		ACEAMM
C=CCC1(CC)C(=O)[N-]C(=O)NC1=O	18208556	166164181	/nfs/dbraw/zinc/16/41/81/166164181.db2.gz	QPADNTZLUBYNEN-UHFFFAOYSA-N	-1	1	196.206	0.325	50	30		ACEAMM
C=CCN(C[P@H](=O)[O-])C(C)=O	4524609	166175994	/nfs/dbraw/zinc/17/59/94/166175994.db2.gz	LPIFTPNHUFHJCP-UHFFFAOYSA-N	-1	1	177.140	0.445	50	30		ACEAMM
C=CC[P@@](=O)([O-])O	25695689	166198281	/nfs/dbraw/zinc/19/82/81/166198281.db2.gz	RZKYDQNMAUSEDZ-UHFFFAOYSA-N	-1	1	122.060	0.350	50	30	in-vitro	ACEAMM
C=CCSc1nc([O-])cc(=O)n1C	2871109	166199140	/nfs/dbraw/zinc/19/91/40/166199140.db2.gz	BLTFKFGUGUEREP-UHFFFAOYSA-N	-1	1	198.247	0.764	50	30		ACEAMM
C=CCc1c(C)nc2[n-]cnn2c1=O	101328620	166207191	/nfs/dbraw/zinc/20/71/91/166207191.db2.gz	URPTZIUOLBORCH-UHFFFAOYSA-N	-1	1	190.206	0.867	50	30		ACEAMM
C=CCn1c(SC)nc([O-])cc1=O	246216	166208319	/nfs/dbraw/zinc/20/83/19/166208319.db2.gz	OXRIPBFBBUGMJI-UHFFFAOYSA-N	-1	1	198.247	0.857	50	30		ACEAMM
C=CCn1c(N)cc(=O)[n-]c1=S	15416246	166208532	/nfs/dbraw/zinc/20/85/32/166208532.db2.gz	CQIGYDWWFOVUTI-UHFFFAOYSA-N	-1	1	183.236	0.674	50	30		ACEAMM
C=CCn1c(N)n[n-]c1=S	20282271	166208586	/nfs/dbraw/zinc/20/85/86/166208586.db2.gz	MLHZAGAUQAYUHA-UHFFFAOYSA-N	-1	1	156.214	0.709	50	30	in-vitro	ACEAMM
CC(=N\O)/C(CN(C)C)=N/[O-]	100968592	166229804	/nfs/dbraw/zinc/22/98/04/166229804.db2.gz	DOEFUIMTXWAGKN-KQQUZDAGSA-N	-1	1	159.189	0.228	50	30		ACEAMM
CC(/C=N\[O-])=N/O	17300243	166230083	/nfs/dbraw/zinc/23/00/83/166230083.db2.gz	KFTHGQZJWAXFGG-JVLMNHKTSA-N	-1	1	102.093	0.297	50	30		ACEAMM
CC(/C=N\[O-])=N\O	18178701	166230168	/nfs/dbraw/zinc/23/01/68/166230168.db2.gz	KFTHGQZJWAXFGG-VOERYJCWSA-N	-1	1	102.093	0.297	50	30		ACEAMM
CC(=N\O)/C(CN(C)C)=N\[O-]	4738122	166230200	/nfs/dbraw/zinc/23/02/00/166230200.db2.gz	DOEFUIMTXWAGKN-YMBWGVAGSA-N	-1	1	159.189	0.228	50	30		ACEAMM
CC(/C=N/[O-])=N\O	100010998	166230724	/nfs/dbraw/zinc/23/07/24/166230724.db2.gz	KFTHGQZJWAXFGG-ZUVMSYQZSA-N	-1	1	102.093	0.297	50	30	in-vitro	ACEAMM
CC(=O)c1c([O-])cc(C)oc1=O	19230132	166301448	/nfs/dbraw/zinc/30/14/48/166301448.db2.gz	PGRHXDWITVMQBC-SSDOTTSWSA-N	-1	1	168.148	0.221	50	30	biogenic,in-man	ACEAMM
CC(=O)c1c([O-])cc(C)oc1=O	32911469	166308080	/nfs/dbraw/zinc/30/80/80/166308080.db2.gz	PGRHXDWITVMQBC-ZETCQYMHSA-N	-1	1	168.148	0.221	50	30	biogenic,in-man	ACEAMM
CC(C)(C)OC([O-])=NS(C)(=O)=O	34180237	166369432	/nfs/dbraw/zinc/36/94/32/166369432.db2.gz	GAIZFMKSOHADOV-UHFFFAOYSA-N	-1	1	195.240	0.675	50	30	in-vitro	ACEAMM
CC(C)(C)OC(=O)[N-]S(C)(=O)=O	34180237	166369433	/nfs/dbraw/zinc/36/94/33/166369433.db2.gz	GAIZFMKSOHADOV-UHFFFAOYSA-N	-1	1	195.240	0.675	50	30	in-vitro	ACEAMM
CCOC(=O)c1cc(C#N)n[n-]1	217736647	167370021	/nfs/dbraw/zinc/37/00/21/167370021.db2.gz	VQHFICXBLBEZLF-UHFFFAOYSA-N	-1	1	165.152	0.458	50	30		ACEAMM
COC(=O)c1ccc(/C=N/[O-])nc1	20220896	168130132	/nfs/dbraw/zinc/13/01/32/168130132.db2.gz	PKSMGXDKVHLBIC-BJMVGYQFSA-N	-1	1	180.163	0.676	50	30		ACEAMM
COc1cc(C#N)cc(NC=O)c1[O-]	78549266	168227982	/nfs/dbraw/zinc/22/79/82/168227982.db2.gz	YMEHBVBZPZIVAR-UHFFFAOYSA-N	-1	1	192.174	0.841	50	30		ACEAMM
CSc1nccc(C(C=O)=C[O-])n1	100100782	168316340	/nfs/dbraw/zinc/31/63/40/168316340.db2.gz	ARQRGYFOBLEOBL-UHFFFAOYSA-N	-1	1	196.231	0.680	50	30		ACEAMM
CSc1nc[n-]c(=O)c1C#N	57352367	168316630	/nfs/dbraw/zinc/31/66/30/168316630.db2.gz	XYTYZNCJKPMHEX-UHFFFAOYSA-N	-1	1	167.193	0.776	50	30		ACEAMM
C[C@@H](C#N)CN1CCC[C@H](C(=O)[O-])C1	36080393	168320064	/nfs/dbraw/zinc/32/00/64/168320064.db2.gz	GUBUXOUCINMUHV-IUCAKERBSA-N	-1	1	196.250	0.943	50	30		ACEAMM
C[C@@H](C#N)CN1CCC[C@@H](C(=O)[O-])C1	31945837	168320192	/nfs/dbraw/zinc/32/01/92/168320192.db2.gz	GUBUXOUCINMUHV-DTWKUNHWSA-N	-1	1	196.250	0.943	50	30		ACEAMM
C[C@H](C#N)CN1CCC[C@H](C(=O)[O-])C1	36080391	168509160	/nfs/dbraw/zinc/50/91/60/168509160.db2.gz	GUBUXOUCINMUHV-BDAKNGLRSA-N	-1	1	196.250	0.943	50	30		ACEAMM
Cc1cc(=O)[n-]cc1C#N	72223752	168725482	/nfs/dbraw/zinc/72/54/82/168725482.db2.gz	PBRZCKJEHNZIPP-UHFFFAOYSA-N	-1	1	134.138	0.555	50	30	in-vitro	ACEAMM
Cc1cc[n-]c(=O)c1C#N	21982047	168793371	/nfs/dbraw/zinc/79/33/71/168793371.db2.gz	XSJRLWNOZDULKJ-UHFFFAOYSA-N	-1	1	134.138	0.555	50	30	in-vitro	ACEAMM
Cn1cc(C(Cl)=N[O-])cn1	242543457	169036471	/nfs/dbraw/zinc/03/64/71/169036471.db2.gz	KAOLPHCUMHDANC-UHFFFAOYSA-N	-1	1	159.576	0.795	50	30		ACEAMM
N#Cc1ccc[n-]c1=O	39280627	169112413	/nfs/dbraw/zinc/11/24/13/169112413.db2.gz	HELYUXSLDDBUOQ-RXMQYKEDSA-N	-1	1	120.111	0.293	50	30		ACEAMM
N#Cc1cc(N)c([O-])cc1F	39088479	169116531	/nfs/dbraw/zinc/11/65/31/169116531.db2.gz	HCWFDMJNYDNDOB-UHFFFAOYSA-N	-1	1	152.128	0.985	50	30	in-vitro	ACEAMM
N#Cc1cc(N)c([O-])cc1C#N	4709965	169116567	/nfs/dbraw/zinc/11/65/67/169116567.db2.gz	FFDUTTZAEJKPLQ-UHFFFAOYSA-N	-1	1	159.148	0.718	50	30		ACEAMM
N#Cc1cc2c([n-]c1=O)CCC2	9312275	169117804	/nfs/dbraw/zinc/11/78/04/169117804.db2.gz	CNZRRQHIZFDOSX-UHFFFAOYSA-N	-1	1	160.176	0.735	50	30	biogenic,in-vitro	ACEAMM
N#Cc1cc[n-]c(=O)c1	12471987	169119768	/nfs/dbraw/zinc/11/97/68/169119768.db2.gz	QCOIIYBOBZFBJE-UHFFFAOYSA-N	-1	1	120.111	0.247	50	30	in-vitro	ACEAMM
N#Cc1ccc(=O)[n-]c1	12471683	169120633	/nfs/dbraw/zinc/12/06/33/169120633.db2.gz	CCQUUHVUQQFTGV-UHFFFAOYSA-N	-1	1	120.111	0.247	50	30	in-vitro	ACEAMM
N#Cc1ccc([O-])c(O)c1	157092	169122932	/nfs/dbraw/zinc/12/29/32/169122932.db2.gz	NUWHYWYSMAPBHK-UHFFFAOYSA-N	-1	1	135.122	0.969	50	30	in-vitro	ACEAMM
N#Cc1c[nH]c(=S)[n-]c1=O	12395137	169128255	/nfs/dbraw/zinc/12/82/55/169128255.db2.gz	XIRKMYIHJOEYDQ-UHFFFAOYSA-N	-1	1	153.166	0.343	50	30	in-vitro	ACEAMM
N#Cc1cnc[n-]c1=O	2382604	169130206	/nfs/dbraw/zinc/13/02/06/169130206.db2.gz	SVOQOFSQLVVHKQ-UHFFFAOYSA-N	-1	1	121.099	0.054	50	30	in-vitro	ACEAMM
N#Cc1cncc([O-])c1	34537671	169130251	/nfs/dbraw/zinc/13/02/51/169130251.db2.gz	KAXIYYPIORYZLB-UHFFFAOYSA-N	-1	1	120.111	0.659	50	30	in-vitro	ACEAMM
N/C(=N\[O-])c1nccnc1Cl	16123480	169132942	/nfs/dbraw/zinc/13/29/42/169132942.db2.gz	IRYAXNYRTXTVBK-UHFFFAOYSA-N	-1	1	172.575	0.225	50	30		ACEAMM
NC(=N\O)/C(=N/[O-])c1ccccc1	98072720	169145814	/nfs/dbraw/zinc/14/58/14/169145814.db2.gz	CEKSRLRNZDOOPX-JXMROGBWSA-N	-1	1	179.179	0.611	50	30		ACEAMM
[O-]/N=C/c1cccnn1	59201676	169314369	/nfs/dbraw/zinc/31/43/69/169314369.db2.gz	WIMYFNDMUOCIMO-QPJJXVBHSA-N	-1	1	123.115	0.285	50	30		ACEAMM
[O-]/N=C/c1ccc(O)cc1O	100018580	169314405	/nfs/dbraw/zinc/31/44/05/169314405.db2.gz	YIAZXUFZAYNWTP-XBXARRHUSA-N	-1	1	153.137	0.906	50	30		ACEAMM
[O-]/N=C/c1ccncn1	5369331	169314454	/nfs/dbraw/zinc/31/44/54/169314454.db2.gz	PUVYLIOTFMFXOB-FPYGCLRLSA-N	-1	1	123.115	0.285	50	30		ACEAMM
O=C(/C=N/[O-])NCc1ccccn1	15974392	169315980	/nfs/dbraw/zinc/31/59/80/169315980.db2.gz	ADNIFHUWOXIBSN-IZZDOVSWSA-N	-1	1	179.179	0.158	50	30		ACEAMM
O=C(/C=N/[O-])NCc1cccnc1	7999409	169316076	/nfs/dbraw/zinc/31/60/76/169316076.db2.gz	HTIOSPKZUJJTTG-IZZDOVSWSA-N	-1	1	179.179	0.158	50	30		ACEAMM
O=C(/C=N/[O-])NCc1ccncc1	15974394	169316571	/nfs/dbraw/zinc/31/65/71/169316571.db2.gz	BJACAAKUZOAJSE-IZZDOVSWSA-N	-1	1	179.179	0.158	50	30		ACEAMM
O=C1/C(=N\[O-])CCc2nonc21	368820	169366033	/nfs/dbraw/zinc/36/60/33/169366033.db2.gz	LYMYJDYQZAIXRM-DAXSKMNVSA-N	-1	1	167.124	0.029	50	30		ACEAMM
O=c1cc([O-])cco1	100289169	169367365	/nfs/dbraw/zinc/36/73/65/169367365.db2.gz	MERGMNQXULKBCH-UHFFFAOYSA-N	-1	1	112.084	0.016	50	30		ACEAMM
O=C1c2ccccc2C(=O)N1[O-]	98179	169393892	/nfs/dbraw/zinc/39/38/92/169393892.db2.gz	CFMZSMGAMPBRBE-UHFFFAOYSA-N	-1	1	163.132	0.672	50	30		ACEAMM
N#Cc1ccc2[nH]nnc2c1	2524667	171006158	/nfs/dbraw/zinc/00/61/58/171006158.db2.gz	OEBMOZBCDOBXAN-UHFFFAOYSA-N	-1	1	144.137	0.830	50	30		ACEAMM
CCN1C(=O)/C(=N/[O-])SC1=S	4705029	171013990	/nfs/dbraw/zinc/01/39/90/171013990.db2.gz	MLNDPCHUENMKTN-UTCJRWHESA-N	-1	1	190.249	0.654	50	30		ACEAMM
C#CC[N@@H+]1CCC[C@@H]1C(=O)[O-]	35303911	171018900	/nfs/dbraw/zinc/01/89/00/171018900.db2.gz	YOBBRBOMLUMFMP-SSDOTTSWSA-N	-1	1	153.181	0.169	50	30	in-vitro	ACEAMM
Cc1ccc(C#N)c(=O)[n-]1	8612407	171021365	/nfs/dbraw/zinc/02/13/65/171021365.db2.gz	FIMGYEKEYXUTGD-UHFFFAOYSA-N	-1	1	134.138	0.555	50	30		ACEAMM
N#Cc1ccc[n-]c1=O	12471465	171025691	/nfs/dbraw/zinc/02/56/91/171025691.db2.gz	DYUMBFTYRJMAFK-UHFFFAOYSA-N	-1	1	120.111	0.247	50	30	in-vitro	ACEAMM
N#Cc1ncccc1[O-]	13282563	171026368	/nfs/dbraw/zinc/02/63/68/171026368.db2.gz	XTVFTOVNAKNVQK-UHFFFAOYSA-N	-1	1	120.111	0.659	50	30	in-vitro	ACEAMM
C#CCN1CCCC[C@@H]1C(=O)[O-]	20284596	171038473	/nfs/dbraw/zinc/03/84/73/171038473.db2.gz	CHWCHFSOHNZGKJ-MRVPVSSYSA-N	-1	1	167.208	0.559	50	30	in-vitro	ACEAMM
N#CCCN1CCC[C@H](C(=O)[O-])C1	31945984	171049744	/nfs/dbraw/zinc/04/97/44/171049744.db2.gz	JOUYDRHYQGADPO-QMMMGPOBSA-N	-1	1	182.223	0.697	50	30		ACEAMM
N#CCCN1CCC[C@@H](C(=O)[O-])C1	31945983	171049773	/nfs/dbraw/zinc/04/97/73/171049773.db2.gz	JOUYDRHYQGADPO-MRVPVSSYSA-N	-1	1	182.223	0.697	50	30		ACEAMM
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	34294797	171055169	/nfs/dbraw/zinc/05/51/69/171055169.db2.gz	KBOJOGQFRVVWBH-ZETCQYMHSA-N	-1	1	197.194	0.382	50	30	endogenous,in-man	ACEAMM
N#Cc1ccc[n-]c1=O	39280629	171078109	/nfs/dbraw/zinc/07/81/09/171078109.db2.gz	HELYUXSLDDBUOQ-YFKPBYRVSA-N	-1	1	120.111	0.293	50	30		ACEAMM
O=[N+]([O-])c1cc(/C=N/[O-])cc(O)c1O	78496489	171120587	/nfs/dbraw/zinc/12/05/87/171120587.db2.gz	HJFJEIWJTUESEW-FPYGCLRLSA-N	-1	1	198.134	0.814	50	30		ACEAMM
N#Cc1[n-]cnc1[N+](=O)[O-]	79642922	171121201	/nfs/dbraw/zinc/12/12/01/171121201.db2.gz	UNHKJVQFVZYKRW-UHFFFAOYSA-N	-1	1	138.086	0.190	50	30	in-vitro	ACEAMM
C#CCN1CCCC[C@H]1C(=O)[O-]	20284593	171211254	/nfs/dbraw/zinc/21/12/54/171211254.db2.gz	CHWCHFSOHNZGKJ-QMMMGPOBSA-N	-1	1	167.208	0.559	50	30	in-vitro	ACEAMM
N/C(=N/[O-])c1ccc([N+](=O)[O-])s1	13143989	171222771	/nfs/dbraw/zinc/22/27/71/171222771.db2.gz	WGEAJJKKCFXAOP-UHFFFAOYSA-N	-1	1	187.180	0.751	50	30		ACEAMM
COC1=CC([O-])=C(OC)C(=O)C1=O	100250232	190611544	/nfs/dbraw/zinc/61/15/44/190611544.db2.gz	DMMLLDCSPYTCAG-UHFFFAOYSA-N	-1	1	184.147	0.085	50	30		ACEAMM
N#Cc1c([O-])ccc(O)c1C#N	39641	342924489	/nfs/dbraw/zinc/92/44/89/342924489.db2.gz	MPAIWVOBMLSHQA-UHFFFAOYSA-N	-1	1	160.132	0.841	50	30	in-vitro	ACEAMM
Cc1csc(/C(=N/O)C(=O)[O-])n1	1462850	342945673	/nfs/dbraw/zinc/94/56/73/342945673.db2.gz	YILPWUVCUSKSOW-YWEYNIOJSA-N	-1	1	186.192	0.714	50	30		ACEAMM
Cc1csc(/C(=N/[O-])C(=O)O)n1	1462850	342945674	/nfs/dbraw/zinc/94/56/74/342945674.db2.gz	YILPWUVCUSKSOW-YWEYNIOJSA-N	-1	1	186.192	0.714	50	30		ACEAMM
Cc1cc(C#N)c(=O)[n-]c1C	5646404	343005749	/nfs/dbraw/zinc/00/57/49/343005749.db2.gz	BUGNNHLZTBPABI-UHFFFAOYSA-N	-1	1	148.165	0.863	50	30	in-vitro	ACEAMM
Cc1cc(N(C)C)c(C#N)c(=O)[n-]1	8606811	343018937	/nfs/dbraw/zinc/01/89/37/343018937.db2.gz	BMQKSNHUDFPJNN-UHFFFAOYSA-N	-1	1	177.207	0.621	50	30		ACEAMM
CN(C)c1cc[n-]c(=O)c1C#N	8580292	343019068	/nfs/dbraw/zinc/01/90/68/343019068.db2.gz	HLCZCBPPRBHVIE-UHFFFAOYSA-N	-1	1	163.180	0.313	50	30		ACEAMM
Cc1cc(=O)[n-]c(S)c1C#N	13638462	343037000	/nfs/dbraw/zinc/03/70/00/343037000.db2.gz	QNEWVOYCROIYKG-UHFFFAOYSA-N	-1	1	166.205	0.844	50	30		ACEAMM
C[C@H](C#N)CN1CCC[C@@H](C(=O)[O-])C1	31945836	343094659	/nfs/dbraw/zinc/09/46/59/343094659.db2.gz	GUBUXOUCINMUHV-RKDXNWHRSA-N	-1	1	196.250	0.943	50	30		ACEAMM
Cc1[n-]c(=O)ccc1C#N	34518816	343120634	/nfs/dbraw/zinc/12/06/34/343120634.db2.gz	BZFYYPFFELGRLN-UHFFFAOYSA-N	-1	1	134.138	0.555	50	30	in-vitro	ACEAMM
Cc1cc(O)c(C#N)c(=O)[n-]1	36455747	343145874	/nfs/dbraw/zinc/14/58/74/343145874.db2.gz	WMPRWVSFHGPPNE-UHFFFAOYSA-N	-1	1	150.137	0.261	50	30	in-vitro	ACEAMM
Cc1c[n-]c(=O)c(C#N)c1	43224388	343251000	/nfs/dbraw/zinc/25/10/00/343251000.db2.gz	GKYJTSJLGDBJKC-UHFFFAOYSA-N	-1	1	134.138	0.555	50	30	in-vitro	ACEAMM
CC[C@H](C)[C@H]1NC(=O)C(=C(C)[O-])C1=O	95060662	343678554	/nfs/dbraw/zinc/67/85/54/343678554.db2.gz	CEIZFXOZIQNICU-YLWLKBPMSA-N	-1	1	197.234	0.932	50	30	endogenous,in-man	ACEAMM
CC1(C)CC(=O)C(C=O)=C([O-])C1	100033159	343709304	/nfs/dbraw/zinc/70/93/04/343709304.db2.gz	ZCSAKPRSAHJALM-UHFFFAOYSA-N	-1	1	168.192	0.760	50	30		ACEAMM
Cc1cc([O-])cc(=O)o1	100085294	343710841	/nfs/dbraw/zinc/71/08/41/343710841.db2.gz	GYHBVAHWGBJKHA-UHFFFAOYSA-N	-1	1	126.111	0.406	50	30		ACEAMM
COc1cc(C)[n-]c(=O)c1C#N	146960412	344042544	/nfs/dbraw/zinc/04/25/44/344042544.db2.gz	YVBWYWSUDXCQDS-UHFFFAOYSA-N	-1	1	164.164	0.976	50	30	in-vitro	ACEAMM
Cc1cc(C#N)ncc1[O-]	238485005	344809138	/nfs/dbraw/zinc/80/91/38/344809138.db2.gz	XGFLGLPWVNDWNZ-UHFFFAOYSA-N	-1	1	134.138	0.967	50	30		ACEAMM
Cc1nccnc1/C=N\[O-]	238730503	344822284	/nfs/dbraw/zinc/82/22/84/344822284.db2.gz	AFUYXGMBQUBKLA-WTKPLQERSA-N	-1	1	137.142	0.593	50	30		ACEAMM
O=C(NCCCO)c1ncccc1[O-]	37760359	351474198	/nfs/dbraw/zinc/47/41/98/351474198.db2.gz	UMCFCKZIJFKOQX-UHFFFAOYSA-N	-1	1	196.206	0.474	50	30		ACEAMM
CC[C@@H](C)[C@H]1NC(=O)C(=C(C)[O-])C1=O	100061146	351689151	/nfs/dbraw/zinc/68/91/51/351689151.db2.gz	CEIZFXOZIQNICU-SVGQVSJJSA-N	-1	1	197.234	0.932	50	30	endogenous,in-man	ACEAMM
CC[C@@H](C)[C@@H]1NC(=O)C(=C(C)[O-])C1=O	100061150	351689166	/nfs/dbraw/zinc/68/91/66/351689166.db2.gz	CEIZFXOZIQNICU-XRGYYRRGSA-N	-1	1	197.234	0.932	50	30	endogenous,in-man	ACEAMM
[O-]N=Cc1ccncn1	242620145	351828191	/nfs/dbraw/zinc/82/81/91/351828191.db2.gz	PUVYLIOTFMFXOB-UHFFFAOYSA-N	-1	1	123.115	0.285	50	30		ACEAMM
CC(C=N[O-])=NO	254873195	371737583	/nfs/dbraw/zinc/73/75/83/371737583.db2.gz	KFTHGQZJWAXFGG-UHFFFAOYSA-N	-1	1	102.093	0.297	50	30		ACEAMM
C=C(C)COCc1nn[n-]n1	585122843	757242652	/nfs/dbraw/zinc/24/26/52/757242652.db2.gz	BIKAUMFQXNVNHB-UHFFFAOYSA-N	-1	1	154.173	0.292	50	30		ACEAMM
O=C1C=C(Nc2nnn[n-]2)CCC1	4401406	1423218117	/nfs/dbraw/zinc/21/81/17/1423218117.db2.gz	REZXFQGPXQJVJG-UHFFFAOYSA-N	-1	1	179.183	0.249	50	30	in-vivo	ACEAMM
O=C1C=C(Nc2nn[n-]n2)CCC1	4401406	1423218120	/nfs/dbraw/zinc/21/81/20/1423218120.db2.gz	REZXFQGPXQJVJG-UHFFFAOYSA-N	-1	1	179.183	0.249	50	30	in-vivo	ACEAMM
C1CCC(N=Nc2nnn[n-]2)CC1	13584391	1423847801	/nfs/dbraw/zinc/84/78/01/1423847801.db2.gz	QVHUNNIESBZKTO-UHFFFAOYSA-N	-1	1	180.215	0.932	50	30		ACEAMM
N#Cc1cccc(-c2nnn[n-]2)c1	90567797	1424205495	/nfs/dbraw/zinc/20/54/95/1424205495.db2.gz	RFUUHOIIHXKYOQ-UHFFFAOYSA-N	-1	1	171.163	0.738	50	30		ACEAMM
c1ccc(CN=Nc2nnn[n-]2)cc1	3897270	1424322689	/nfs/dbraw/zinc/32/26/89/1424322689.db2.gz	JMOPXACZQKGJNN-RMKNXTFCSA-N	-1	1	188.194	0.646	50	30		ACEAMM
C(=Nc1nn[n-]n1)c1ccco1	33280124	1424711260	/nfs/dbraw/zinc/71/12/60/1424711260.db2.gz	KMUMJSRKQYSMDU-QPJJXVBHSA-N	-1	1	163.140	0.543	50	30		ACEAMM
c1coc(CN=Nc2nnn[n-]2)c1	4065885	1424733479	/nfs/dbraw/zinc/73/34/79/1424733479.db2.gz	LMBUAGUZILWLFJ-QPJJXVBHSA-N	-1	1	178.155	0.239	50	30		ACEAMM