smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cn(Cc2cccs2)c(=O)[n-]c1=O	ZINC000088304285	322999998	/nfs/dbraw/zinc/99/99/98/322999998.db2.gz	BPGCFORZWNKXLW-UHFFFAOYSA-N	-1	0	233.252	0.930	40	30		BCEBRM
N#Cc1cn(C2CCCC2)c(=O)[n-]c1=O	ZINC000088304283	323000001	/nfs/dbraw/zinc/00/00/01/323000001.db2.gz	BHCMEKSCAJRTAW-UHFFFAOYSA-N	-1	0	205.217	0.936	40	30		BCEBRM
O=C([O-])[C@H]1C=CC[C@H]2C(=O)C=CC(=O)[C@@H]21	ZINC000025626551	136278200	/nfs/dbraw/zinc/27/82/00/136278200.db2.gz	HMHYLJXNGHJBJD-BYULHYEWSA-N	-1	0	206.197	0.588	40	30		BCEBRM
N#CCn1nc(-c2cnccn2)cc1C(=O)[O-]	ZINC000409443485	343867199	/nfs/dbraw/zinc/86/71/99/343867199.db2.gz	NUCDCZRXHRMZQB-UHFFFAOYSA-N	-1	0	229.199	0.562	40	30		BCEBRM
Cc1ccc2c(c1)C(=O)/C(=N\[O-])C(=O)N2	ZINC000006382684	178942978	/nfs/dbraw/zinc/94/29/78/178942978.db2.gz	OSVDZADHTINBOK-XYOKQWHBSA-N	-1	0	204.185	0.960	40	30		BCEBRM
O=c1[nH]c2ncccc2c([O-])c1C=NCCO	ZINC000006622595	363098106	/nfs/dbraw/zinc/09/81/06/363098106.db2.gz	WLBWXPPFMOBELG-WUXMJOGZSA-N	-1	0	233.227	0.040	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@@H]1c1ccco1	ZINC000017124975	187934056	/nfs/dbraw/zinc/93/40/56/187934056.db2.gz	GSWPIGZIDIXRMA-FSPLSTOPSA-N	-1	0	221.241	0.465	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@H]1c1ccccc1	ZINC000006618393	181068001	/nfs/dbraw/zinc/06/80/01/181068001.db2.gz	OQZXKNZMZLJHFL-BDAKNGLRSA-N	-1	0	231.280	0.872	40	30		BCEBRM
N#Cc1cccn2cc(CC(=O)[O-])nc12	ZINC000090568168	181150765	/nfs/dbraw/zinc/15/07/65/181150765.db2.gz	KGZDYIUAJWVLIQ-UHFFFAOYSA-N	-1	0	201.185	0.833	40	30		BCEBRM
C=C(C)[C@@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	ZINC000001481864	355906178	/nfs/dbraw/zinc/90/61/78/355906178.db2.gz	VLSMHEGGTFMBBZ-BKPPORCPSA-N	-1	0	213.233	0.326	40	30	biogenic,world	BCEBRM
NC(=S)N/N=C/c1ccc(O)c(C(=O)[O-])c1	ZINC000001698574	181317870	/nfs/dbraw/zinc/31/78/70/181317870.db2.gz	RRSMRGHGLHLYFX-NYYWCZLTSA-N	-1	0	239.256	0.258	40	30		BCEBRM
COc1cc(C#N)cc(CC(=O)[O-])c1O	ZINC000225723651	259541566	/nfs/dbraw/zinc/54/15/66/259541566.db2.gz	JVKSBBLBUIYYFB-UHFFFAOYSA-N	-1	0	207.185	0.900	40	30		BCEBRM
O=C([O-])[C@@H]1CC(=O)NC2=C1C(=O)CCC2	ZINC000015423863	182773748	/nfs/dbraw/zinc/77/37/48/182773748.db2.gz	JXBWMDMLPCPTCF-RXMQYKEDSA-N	-1	0	209.201	0.214	40	30		BCEBRM
COC(=O)/C(CC(=O)C(C)(C)C)=N\[O-]	ZINC000010493671	384276026	/nfs/dbraw/zinc/27/60/26/384276026.db2.gz	NSRQEMBZCOKTIW-POHAHGRESA-N	-1	0	201.222	0.995	40	30		BCEBRM
O=CC(=C[O-])N=Nc1ccccc1[N+](=O)[O-]	ZINC000016450472	384456619	/nfs/dbraw/zinc/45/66/19/384456619.db2.gz	FMCYSCMCGKCQKV-UHFFFAOYSA-N	-1	0	221.172	0.761	40	30		BCEBRM
O=C([O-])/C=C\C(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000100446331	384641151	/nfs/dbraw/zinc/64/11/51/384641151.db2.gz	PKUSHMFPTILMCD-RQOWECAXSA-N	-1	0	247.206	0.841	40	30		BCEBRM
O=C1C(=O)S(=O)(=O)[N-]C1c1ccccc1	ZINC000096517480	385256130	/nfs/dbraw/zinc/25/61/30/385256130.db2.gz	NSLLEYXJXYMQHG-UHFFFAOYSA-N	-1	0	225.225	0.373	40	30		BCEBRM
C#CCOc1cc(=O)n(C)cc1C(=O)[O-]	ZINC000215687643	135525968	/nfs/dbraw/zinc/52/59/68/135525968.db2.gz	NIKMLCUIBOSWLZ-UHFFFAOYSA-N	-1	0	207.185	0.096	40	30		BCEBRM
CN(C)C=CC(=O)c1c([O-])nc2ncccn21	ZINC000040175432	172349411	/nfs/dbraw/zinc/34/94/11/172349411.db2.gz	RONNWPCWQCMXMB-QPJJXVBHSA-N	-1	0	232.243	0.693	40	30		BCEBRM
COc1ccc(/C(CS(C)(=O)=O)=N\[O-])cc1	ZINC000096524449	175046403	/nfs/dbraw/zinc/04/64/03/175046403.db2.gz	XVOIQPWRMQXROS-KHPPLWFESA-N	-1	0	243.284	0.918	40	30		BCEBRM
C/C(=N/N)c1c([O-])c2ccccc2n(C)c1=O	ZINC000104815837	518449843	/nfs/dbraw/zinc/44/98/43/518449843.db2.gz	QWHQMWSWCLGICH-AUWJEWJLSA-N	-1	0	231.255	0.927	40	30		BCEBRM
O=C([O-])C#Cc1ccn(CC(F)(F)F)n1	ZINC000072339535	527550209	/nfs/dbraw/zinc/55/02/09/527550209.db2.gz	YHPBJNMCPQTIGS-UHFFFAOYSA-N	-1	0	218.134	0.882	40	30		BCEBRM
N#CCCn1[n-]c(=O)c(Cl)c(Cl)c1=O	ZINC000001623195	342706165	/nfs/dbraw/zinc/70/61/65/342706165.db2.gz	KBEXTWHQQFQCHL-UHFFFAOYSA-N	-1	0	234.042	0.757	40	30		BCEBRM
C[C@H]1CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)[O-]	ZINC000020134427	342970970	/nfs/dbraw/zinc/97/09/70/342970970.db2.gz	YXNVWWAFQBJWRC-RITPCOANSA-N	-1	0	223.228	0.460	40	30		BCEBRM
CC(=O)NC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000031688668	343222923	/nfs/dbraw/zinc/22/29/23/343222923.db2.gz	KLTZIPIPFWTXMO-UHFFFAOYSA-N	-1	0	231.207	0.971	40	30		BCEBRM
N#CCn1[n-]c(-c2cnccn2)cc1=O	ZINC000409441219	343855685	/nfs/dbraw/zinc/85/56/85/343855685.db2.gz	XLHZEBULBMWHPG-UHFFFAOYSA-N	-1	0	201.189	0.569	40	30		BCEBRM
COC(=O)C#Cc1ncccc1C(=O)[O-]	ZINC000585143680	343878701	/nfs/dbraw/zinc/87/87/01/343878701.db2.gz	GHLYQKAFEIQHIZ-UHFFFAOYSA-N	-1	0	205.169	0.304	40	30		BCEBRM
N#Cc1c[n-]c(=O)n(Cc2ccccc2)c1=O	ZINC000409438636	344462788	/nfs/dbraw/zinc/46/27/88/344462788.db2.gz	DIPVSXBBCHWNQT-UHFFFAOYSA-N	-1	0	227.223	0.457	40	30		BCEBRM
N#Cc1cn(C2CCSCC2)c(=O)[n-]c1=O	ZINC000135598415	344785072	/nfs/dbraw/zinc/78/50/72/344785072.db2.gz	YKYXYKISAMQPED-UHFFFAOYSA-N	-1	0	237.284	0.476	40	30		BCEBRM
CC(C)=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1	ZINC000005480789	187361870	/nfs/dbraw/zinc/36/18/70/187361870.db2.gz	GABOZTDUCYEUJD-RXMQYKEDSA-N	-1	0	229.261	0.445	40	30		BCEBRM
C=CCN1CCN(C(=O)CCC(=O)[O-])CC1	ZINC000002456729	166355142	/nfs/dbraw/zinc/35/51/42/166355142.db2.gz	FDHUUSVEHAADBB-UHFFFAOYSA-N	-1	0	226.276	0.181	40	30		BCEBRM
N#CC(=NNc1ccccc1C(=O)[O-])C(N)=O	ZINC000100135174	181062455	/nfs/dbraw/zinc/06/24/55/181062455.db2.gz	UNDKEVCLMKXDGZ-AIEXRURNSA-N	-1	0	232.199	0.846	40	30	in-vitro	BCEBRM
N#Cc1ccc(-c2[nH]c(=O)[nH]c2C(=O)[O-])cc1	ZINC000021986640	181093963	/nfs/dbraw/zinc/09/39/63/181093963.db2.gz	MPIIUCHLUJLNFK-UHFFFAOYSA-N	-1	0	229.195	0.940	40	30		BCEBRM
C=CCNC(=S)Nc1n[nH]c(SC)n1	ZINC000016248689	166397394	/nfs/dbraw/zinc/39/73/94/166397394.db2.gz	VFVWXHRGXHGCLH-UHFFFAOYSA-N	-1	0	229.334	0.999	40	30		BCEBRM
Cc1oc(NC(=O)C(=O)[O-])c(C#N)c1C	ZINC000001565382	356954745	/nfs/dbraw/zinc/95/47/45/356954745.db2.gz	BPFHWGRVXBPDKN-UHFFFAOYSA-N	-1	0	208.173	0.791	40	30		BCEBRM
NC(=S)N/N=C1\C[C@H]2CC[C@@H]1[C@@H]2C(=O)[O-]	ZINC000217898559	181318353	/nfs/dbraw/zinc/31/83/53/181318353.db2.gz	DTAKHULUYVXTBT-BLDPLWGYSA-N	-1	0	227.289	0.306	40	30		BCEBRM
N#Cc1cn(CC(=O)[O-])nc1-c1ccccn1	ZINC000409440908	369976592	/nfs/dbraw/zinc/97/65/92/369976592.db2.gz	VOIQAFCOIILBAQ-UHFFFAOYSA-N	-1	0	228.211	0.901	40	30		BCEBRM
O=C(C/C(=N/[O-])C(=O)NO)c1ccc(O)cc1	ZINC000104238324	182279813	/nfs/dbraw/zinc/27/98/13/182279813.db2.gz	ZUJMYWJYNAEQIG-FLIBITNWSA-N	-1	0	238.199	0.301	40	30		BCEBRM
S=C([S-])NCCN1CCNC1=S	ZINC000005847317	183315620	/nfs/dbraw/zinc/31/56/20/183315620.db2.gz	ALEPOHKRNMPCBB-UHFFFAOYSA-N	-1	0	221.376	0.803	40	30		BCEBRM
O=C(Nc1nnn[n-]1)c1ncccc1Cl	ZINC000028262127	384944249	/nfs/dbraw/zinc/94/42/49/384944249.db2.gz	BJOZYQHAQSLKLL-UHFFFAOYSA-N	-1	0	224.611	0.884	40	30		BCEBRM
C=CCSc1nn2c([n-]1)nc(=O)cc2N	ZINC000049474276	386611986	/nfs/dbraw/zinc/61/19/86/386611986.db2.gz	UMLVHJQNHVWUFI-UHFFFAOYSA-N	-1	0	223.261	0.278	40	30		BCEBRM
CC(C)(C)OC(=O)Nc1c[nH]nc1C(=O)[O-]	ZINC000329023073	386888906	/nfs/dbraw/zinc/88/89/06/386888906.db2.gz	OSCAJIMZYIKIJC-YFKPBYRVSA-N	-1	0	227.220	0.609	40	30		BCEBRM
CNS(=O)(=O)c1ccc(C#CC(=O)[O-])cc1	ZINC000085396944	388087681	/nfs/dbraw/zinc/08/76/81/388087681.db2.gz	SCUKBXIHPNKHEB-UHFFFAOYSA-N	-1	0	239.252	0.031	40	30		BCEBRM
C=C1C[C@H](S(=O)(=O)CC)C[C@H]1C(=O)[O-]	ZINC000096532571	256646101	/nfs/dbraw/zinc/64/61/01/256646101.db2.gz	UJVOPAZONUQUMA-JGVFFNPUSA-N	-1	0	218.274	0.841	40	30		BCEBRM
CCS(=O)(=O)[C@@H]1CC[C@](C#N)(C(=O)[O-])C1	ZINC000217944480	388384075	/nfs/dbraw/zinc/38/40/75/388384075.db2.gz	FONFITSLJBFGND-APPZFPTMSA-N	-1	0	231.273	0.568	40	30		BCEBRM
NNC(=S)NN=Cc1ccccc1O	ZINC000254744043	388859802	/nfs/dbraw/zinc/85/98/02/388859802.db2.gz	LRSQWVZCUZSCNC-UHFFFAOYSA-N	-1	0	210.262	0.064	40	30		BCEBRM
CCOC(=O)/C(=N/[O-])C(=O)c1ccncc1	ZINC000104369702	170179835	/nfs/dbraw/zinc/17/98/35/170179835.db2.gz	WDGFHWSHYIIWQR-XYOKQWHBSA-N	-1	0	222.200	0.658	40	30		BCEBRM
CCS(=O)(=O)[C@@H]1CC[C@@](C#N)(C(=O)[O-])C1	ZINC000217944314	170622343	/nfs/dbraw/zinc/62/23/43/170622343.db2.gz	FONFITSLJBFGND-VXNVDRBHSA-N	-1	0	231.273	0.568	40	30		BCEBRM
COc1cc([N+](=O)[O-])cc(/C=N/N)c1[O-]	ZINC000016194944	175017658	/nfs/dbraw/zinc/01/76/58/175017658.db2.gz	OUFPYKDBKWFVJB-ONNFQVAWSA-N	-1	0	211.177	0.602	40	30		BCEBRM
C[C@@H]1C[C@@](C)(C(=O)[O-])C/C1=N\NC(N)=S	ZINC000217892958	176408516	/nfs/dbraw/zinc/40/85/16/176408516.db2.gz	DFTBNHNPRXBYBL-OLUALSKQSA-N	-1	0	229.305	0.696	40	30		BCEBRM
C[C@]12CCC(=O)C(C(=O)[O-])=C1CC[C@@H]2O	ZINC000095092859	177482727	/nfs/dbraw/zinc/48/27/27/177482727.db2.gz	USCALRFWGZWWMZ-KWQFWETISA-N	-1	0	210.229	0.892	40	30		BCEBRM
N#CC(=N[O-])S(=O)(=O)c1ccccn1	ZINC000254481545	526428970	/nfs/dbraw/zinc/42/89/70/526428970.db2.gz	YGMWCSZEJYENBM-UHFFFAOYSA-N	-1	0	211.202	0.167	40	30		BCEBRM
C[P@@](=O)(NN=CC(=O)[O-])c1ccccc1	ZINC000301054503	525360315	/nfs/dbraw/zinc/36/03/15/525360315.db2.gz	WVZGIZIOVGJHLH-HNNXBMFYSA-N	-1	0	226.172	0.880	40	30		BCEBRM
Cc1cc([O-])c(C#N)c2c(C#N)c(N)nn21	ZINC000016969738	178193130	/nfs/dbraw/zinc/19/31/30/178193130.db2.gz	WDLRVALBZBWETA-UHFFFAOYSA-N	-1	0	213.200	0.674	40	30		BCEBRM
O=C([O-])/C(=N\O)c1cnnn1-c1ccccc1	ZINC000001710269	342710386	/nfs/dbraw/zinc/71/03/86/342710386.db2.gz	SUTQOELSMLKSLH-XFXZXTDPSA-N	-1	0	232.199	0.530	40	30		BCEBRM
CCC[C@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000017284504	342922865	/nfs/dbraw/zinc/92/28/65/342922865.db2.gz	VOPANECWRSPKBK-YXSUAUNDSA-N	-1	0	243.292	0.024	40	30		BCEBRM
CC(N=Nc1ccc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000005831236	187249122	/nfs/dbraw/zinc/24/91/22/187249122.db2.gz	AOGROXABCXDWBJ-YHYXMXQVSA-N	-1	0	224.176	0.862	40	30		BCEBRM
C=CCCc1cc(=O)n(CC(=O)[O-])cn1	ZINC000409433246	343832023	/nfs/dbraw/zinc/83/20/23/343832023.db2.gz	ZAXUICDNUQEIJT-UHFFFAOYSA-N	-1	0	208.217	0.447	40	30		BCEBRM
N#Cc1cn(CC(=O)[O-])nc1C(F)(F)F	ZINC000409438068	343849850	/nfs/dbraw/zinc/84/98/50/343849850.db2.gz	JWCYRNBNTDDUJG-UHFFFAOYSA-N	-1	0	219.122	0.858	40	30		BCEBRM
COC(=O)C#Cc1cccc(C(=O)[O-])c1	ZINC000585143555	343877988	/nfs/dbraw/zinc/87/79/88/343877988.db2.gz	BZMOFCGKKRTCAP-UHFFFAOYSA-N	-1	0	204.181	0.909	40	30		BCEBRM
CC(C)(C)OC(=O)C#CC[NH2+]CC(=O)[O-]	ZINC000040448665	187304132	/nfs/dbraw/zinc/30/41/32/187304132.db2.gz	UVVFJKGHPHHPBR-UHFFFAOYSA-N	-1	0	213.233	0.006	40	30		BCEBRM
C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O	ZINC000005651105	187363897	/nfs/dbraw/zinc/36/38/97/187363897.db2.gz	BJVVMKUXKQHWJK-SSDOTTSWSA-N	-1	0	224.260	0.961	40	30	world	BCEBRM
O=C([O-])CCSC1=CC(=O)C=CC1=O	ZINC000001702829	346469953	/nfs/dbraw/zinc/46/99/53/346469953.db2.gz	BUCLNUKZGZOYPU-UHFFFAOYSA-N	-1	0	212.226	0.786	40	30		BCEBRM
Cc1nn2c([n-]1)nc(C)c(CCC#N)c2=O	ZINC000010157058	346767589	/nfs/dbraw/zinc/76/75/89/346767589.db2.gz	DNSAHGFXWVNTHL-UHFFFAOYSA-N	-1	0	217.232	0.491	40	30		BCEBRM
O=S(=O)([O-])CCOC[C@H](S)CS	ZINC000005113730	348581990	/nfs/dbraw/zinc/58/19/90/348581990.db2.gz	OQBLBYUMZWIQFU-YFKPBYRVSA-N	-1	0	232.348	0.119	40	30		BCEBRM
Cc1ccc2oc(=O)c([N+](=O)[O-])c([O-])c2c1	ZINC000604219973	350090970	/nfs/dbraw/zinc/09/09/70/350090970.db2.gz	DBSZFTJMHPUNTG-MRVPVSSYSA-N	-1	0	221.168	0.742	40	30		BCEBRM
Cc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1	ZINC000604220388	350091019	/nfs/dbraw/zinc/09/10/19/350091019.db2.gz	CHTJCCJCTKLMSY-QMMMGPOBSA-N	-1	0	221.168	0.742	40	30		BCEBRM
Cc1ccc2oc(=O)c([N+](=O)[O-])c([O-])c2c1	ZINC000604219974	350091201	/nfs/dbraw/zinc/09/12/01/350091201.db2.gz	DBSZFTJMHPUNTG-QMMMGPOBSA-N	-1	0	221.168	0.742	40	30		BCEBRM
O=C([O-])c1n[nH]c(N=Cc2ccco2)n1	ZINC000005580777	187990616	/nfs/dbraw/zinc/99/06/16/187990616.db2.gz	NDTVTDCPWSNZJY-RUDMXATFSA-N	-1	0	206.161	0.847	40	30		BCEBRM
CC(C)(S)[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-]	ZINC000005497081	188277692	/nfs/dbraw/zinc/27/76/92/188277692.db2.gz	OPHPNLXFQZTAQY-GSVOUGTGSA-N	-1	0	245.222	0.827	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@@H]1c1ccco1	ZINC000017124981	181067723	/nfs/dbraw/zinc/06/77/23/181067723.db2.gz	GSWPIGZIDIXRMA-VDTYLAMSSA-N	-1	0	221.241	0.465	40	30		BCEBRM
N#Cc1ccc(-c2cc[n+]([O-])cc2)[n-]c1=O	ZINC000005530628	181094798	/nfs/dbraw/zinc/09/47/98/181094798.db2.gz	IKJBLVYLPBYBJM-UHFFFAOYSA-N	-1	0	213.196	0.547	40	30		BCEBRM
NC(=S)N=S(=O)([O-])c1ccc(N)cc1	ZINC000003873929	181184222	/nfs/dbraw/zinc/18/42/22/181184222.db2.gz	UEMLYRZWLVXWRU-UHFFFAOYSA-N	-1	0	231.302	0.202	40	30	in-man	BCEBRM
Cc1[nH]c(NC(=O)C(=O)[O-])c(C#N)c1C	ZINC000001565381	356954318	/nfs/dbraw/zinc/95/43/18/356954318.db2.gz	HBYLQPFRWBQKQI-UHFFFAOYSA-N	-1	0	207.189	0.526	40	30		BCEBRM
N#Cc1c(N)[n-]n2c1nnc(C1CCCC1)c2=O	ZINC000103632576	358104935	/nfs/dbraw/zinc/10/49/35/358104935.db2.gz	QAURVQGOIHANLF-UHFFFAOYSA-N	-1	0	244.258	0.529	40	30		BCEBRM
O=c1[n-]c(C(F)(F)F)ccc1[N+](=O)[O-]	ZINC000213772527	368415347	/nfs/dbraw/zinc/41/53/47/368415347.db2.gz	SKWZMWCFTZXGMK-VKHMYHEASA-N	-1	0	208.095	0.731	40	30		BCEBRM
C=CCOc1c(CC(=O)[O-])c(C)nn1C	ZINC000225792566	259542223	/nfs/dbraw/zinc/54/22/23/259542223.db2.gz	ILFBZPHISIDJEG-UHFFFAOYSA-N	-1	0	210.233	0.920	40	30		BCEBRM
N#Cc1c(=O)[nH]c2c(c1C(=O)[O-])CCC2	ZINC000082380776	384675284	/nfs/dbraw/zinc/67/52/84/384675284.db2.gz	KTYPFYXOYAYTGX-UHFFFAOYSA-N	-1	0	204.185	0.846	40	30		BCEBRM
O=CC(=C[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000102247340	384702175	/nfs/dbraw/zinc/70/21/75/384702175.db2.gz	DFQRFRHMAHLVJO-UHFFFAOYSA-N	-1	0	238.155	0.984	40	30		BCEBRM
CS(=O)(=O)C/C(=N/[O-])c1cccc(N)c1	ZINC000096524441	385274772	/nfs/dbraw/zinc/27/47/72/385274772.db2.gz	LYEQBCXYAACOCZ-LUAWRHEFSA-N	-1	0	228.273	0.492	40	30		BCEBRM
CS(=O)(=O)[C@H]1CC[C@@](C#N)(C(=O)[O-])C1	ZINC000217933964	388383867	/nfs/dbraw/zinc/38/38/67/388383867.db2.gz	VGWBIQMRZKFMRB-POYBYMJQSA-N	-1	0	217.246	0.178	40	30		BCEBRM
C=CCOC(=O)NCCOCCOCC(=O)[O-]	ZINC000090750712	388509067	/nfs/dbraw/zinc/50/90/67/388509067.db2.gz	GZUMQFWPHYKWCZ-UHFFFAOYSA-N	-1	0	247.247	0.016	40	30		BCEBRM
N#CC(=N[O-])S(=O)(=O)c1ccccc1	ZINC000254410608	526429540	/nfs/dbraw/zinc/42/95/40/526429540.db2.gz	WUECNENOORYKIB-UHFFFAOYSA-N	-1	0	210.214	0.772	40	30		BCEBRM
[NH3+][C@@H](CCCCNC(=S)[S-])C(=O)[O-]	ZINC000005828599	342770716	/nfs/dbraw/zinc/77/07/16/342770716.db2.gz	KLEINTIVDKDJEM-YFKPBYRVSA-N	-1	0	222.335	0.784	40	30		BCEBRM
CC(=NNc1ccncc1[N+](=O)[O-])C(=O)[O-]	ZINC000016137215	342907033	/nfs/dbraw/zinc/90/70/33/342907033.db2.gz	NCXXUBDUEYYWDC-BJMVGYQFSA-N	-1	0	224.176	0.862	40	30		BCEBRM
C[C@H]1CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)[O-]	ZINC000020134432	342971066	/nfs/dbraw/zinc/97/10/66/342971066.db2.gz	YXNVWWAFQBJWRC-PHDIDXHHSA-N	-1	0	223.228	0.460	40	30		BCEBRM
CC(C)(O)C#Cc1cc(C(=O)[O-])ccn1	ZINC000585144984	343880465	/nfs/dbraw/zinc/88/04/65/343880465.db2.gz	QXQOAHOUXUJEDB-UHFFFAOYSA-N	-1	0	205.213	0.902	40	30		BCEBRM
O=S(=O)([O-])[C@@H](O)C#Cc1ccccc1	ZINC000003160913	344531391	/nfs/dbraw/zinc/53/13/91/344531391.db2.gz	CSQPEWVVPKLFSS-SECBINFHSA-N	-1	0	212.226	0.244	40	30		BCEBRM
C=C1C[C@@H](S(C)(=O)=O)C[C@@H]1C(=O)[O-]	ZINC000096532557	187361629	/nfs/dbraw/zinc/36/16/29/187361629.db2.gz	NWAKWTWWBVHCQH-RQJHMYQMSA-N	-1	0	204.247	0.450	40	30		BCEBRM
C=C(C)C1(CC(C)C)C(=O)NC(=O)NC1=O	ZINC000001710374	187364621	/nfs/dbraw/zinc/36/46/21/187364621.db2.gz	MTNRLILTBTZHQJ-UHFFFAOYSA-N	-1	0	224.260	0.961	40	30		BCEBRM
O=[N+]([O-])c1ccc(CC=CN=Nc2nnn[n-]2)o1	ZINC000006472954	346649442	/nfs/dbraw/zinc/64/94/42/346649442.db2.gz	XUJMZFFOJVUBGL-RPFQBYKKSA-N	-1	0	249.190	0.812	40	30		BCEBRM
C=C1C[C@H](S(C)(=O)=O)C[C@H]1C(=O)[O-]	ZINC000096532559	188051292	/nfs/dbraw/zinc/05/12/92/188051292.db2.gz	NWAKWTWWBVHCQH-NKWVEPMBSA-N	-1	0	204.247	0.450	40	30		BCEBRM
N#C[C@]1(N2CCOCC2)[C@H]2CCC[C@]21C(=O)[O-]	ZINC000096509081	188321485	/nfs/dbraw/zinc/32/14/85/188321485.db2.gz	CGKGHZATYFADGY-WCQGTBRESA-N	-1	0	236.271	0.466	40	30		BCEBRM
N#Cc1ccc(NC(=O)CC(=O)[O-])cc1	ZINC000020205202	181117690	/nfs/dbraw/zinc/11/76/90/181117690.db2.gz	BDYGJCQFQTZIRE-UHFFFAOYSA-N	-1	0	204.185	0.971	40	30		BCEBRM
O=C([O-])[C@H]1CCCN1C(=O)CCS	ZINC000005395387	355356386	/nfs/dbraw/zinc/35/63/86/355356386.db2.gz	HYIXVZHJZDSDBA-ZCFIWIBFSA-N	-1	0	203.263	0.382	40	30		BCEBRM
N#Cc1cn([C@@H]2CCCC[C@@H]2O)c(=O)[n-]c1=O	ZINC000094343013	356831621	/nfs/dbraw/zinc/83/16/21/356831621.db2.gz	FOPMPJKNCBKXJZ-BDAKNGLRSA-N	-1	0	235.243	0.297	40	30		BCEBRM
NC(=S)N/N=C\c1ccc(C(=O)[O-])cc1	ZINC000005453815	181318739	/nfs/dbraw/zinc/31/87/39/181318739.db2.gz	SZNRQLCFVYZPMI-WZUFQYTHSA-N	-1	0	223.257	0.552	40	30		BCEBRM
O=C(C/C(=N\[O-])C(=O)NO)c1cccc(O)c1	ZINC000017142029	182279652	/nfs/dbraw/zinc/27/96/52/182279652.db2.gz	OGUGNADMKXXUKV-DHZHZOJOSA-N	-1	0	238.199	0.301	40	30		BCEBRM
O=C([O-])/C(=N/O)c1cnnn1-c1ccccc1	ZINC000104100993	182407937	/nfs/dbraw/zinc/40/79/37/182407937.db2.gz	SUTQOELSMLKSLH-FMIVXFBMSA-N	-1	0	232.199	0.530	40	30		BCEBRM
O=C([O-])CC[C@@]12CCC(=O)C=C1NC(=O)CC2	ZINC000002042130	383945979	/nfs/dbraw/zinc/94/59/79/383945979.db2.gz	BCFMCRQXZCVPJB-LBPRGKRZSA-N	-1	0	237.255	0.994	40	30		BCEBRM
O=Cc1ccc(CN=Nc2nnn[n-]2)cc1	ZINC000004087526	384040369	/nfs/dbraw/zinc/04/03/69/384040369.db2.gz	UYHBMZCASXEYQL-BJMVGYQFSA-N	-1	0	216.204	0.458	40	30		BCEBRM
N#CC(=NNc1ccccc1C(=O)[O-])C(N)=O	ZINC000008034702	384192019	/nfs/dbraw/zinc/19/20/19/384192019.db2.gz	UNDKEVCLMKXDGZ-NFFZSNBGSA-N	-1	0	232.199	0.846	40	30	in-vitro	BCEBRM
Cc1nn2c([n-]1)nc(C)c(CC#N)c2=O	ZINC000100069651	384285566	/nfs/dbraw/zinc/28/55/66/384285566.db2.gz	RSZJJMKWVUVECN-UHFFFAOYSA-N	-1	0	203.205	0.101	40	30		BCEBRM
O=C1[N-]OC[C@H]1/N=C/c1cc(Cl)ccc1O	ZINC000104372127	384825159	/nfs/dbraw/zinc/82/51/59/384825159.db2.gz	YVMIWVMSVCDFEX-UJFRQYFJSA-N	-1	0	240.646	0.895	40	30		BCEBRM
CO/N=C(\C(=O)[O-])c1cnc(N)s1	ZINC000026892130	384882627	/nfs/dbraw/zinc/88/26/27/384882627.db2.gz	WHTJHCZEXHCCGR-WTKPLQERSA-N	-1	0	201.207	0.160	40	30		BCEBRM
Cc1n[n-]c(=S)n(N=Cc2ccncc2)c1=O	ZINC000006685095	385133970	/nfs/dbraw/zinc/13/39/70/385133970.db2.gz	BPIALWGAZHKQJG-WUXMJOGZSA-N	-1	0	247.283	0.887	40	30		BCEBRM
CC(C)(C)/C(=N\[O-])[C@H](CO)S(C)(=O)=O	ZINC000096524664	385274640	/nfs/dbraw/zinc/27/46/40/385274640.db2.gz	BCTWKIRYJTYNNJ-XFIBDXMASA-N	-1	0	223.294	0.268	40	30		BCEBRM
CCS(=O)(=O)[C@@H](CO)/C(=N\[O-])C(C)(C)C	ZINC000096524703	385274901	/nfs/dbraw/zinc/27/49/01/385274901.db2.gz	UPAYLKYSSNPEBL-IVJKGPJYSA-N	-1	0	237.321	0.658	40	30		BCEBRM
CCS(=O)(=O)[C@H](CO)/C(=N/[O-])C1CC1	ZINC000096524708	385275547	/nfs/dbraw/zinc/27/55/47/385275547.db2.gz	LGCODGDQHGMGGB-BDGYDECCSA-N	-1	0	221.278	0.022	40	30		BCEBRM
C=C1C[C@H](S(C)(=O)=O)C[C@@H]1C(=O)[O-]	ZINC000096532556	385284611	/nfs/dbraw/zinc/28/46/11/385284611.db2.gz	NWAKWTWWBVHCQH-BQBZGAKWSA-N	-1	0	204.247	0.450	40	30		BCEBRM
N#CCOc1ccccc1/C=C1/NC(=O)[N-]C1=O	ZINC000409059676	385465902	/nfs/dbraw/zinc/46/59/02/385465902.db2.gz	WQMORQSACAPIBH-VQHVLOKHSA-N	-1	0	243.222	0.769	40	30		BCEBRM
C#C[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000034268229	387119656	/nfs/dbraw/zinc/11/96/56/387119656.db2.gz	SYWWVGBCSHMZNN-JTQLQIEISA-N	-1	0	213.233	0.988	40	30		BCEBRM
O=C([O-])C=NN=c1[nH]c2ccccc2[nH]1	ZINC000005646891	387516240	/nfs/dbraw/zinc/51/62/40/387516240.db2.gz	YIDCVQZEQVYQOL-YHYXMXQVSA-N	-1	0	204.189	0.467	40	30		BCEBRM
Cc1ccc2oc(=O)c(C=O)c([O-])c2c1	ZINC000575623577	387813294	/nfs/dbraw/zinc/81/32/94/387813294.db2.gz	LNFCTMOYYANVEO-MRVPVSSYSA-N	-1	0	204.181	0.912	40	30		BCEBRM
CCOC(=O)/C(Cc1cc[n+]([O-])cc1)=N\[O-]	ZINC000104256985	170182602	/nfs/dbraw/zinc/18/26/02/170182602.db2.gz	QLLKTGFWCJQIHM-LUAWRHEFSA-N	-1	0	224.216	0.256	40	30		BCEBRM
CCOC(=O)/C(Cc1cnccn1)=N/[O-]	ZINC000104060485	170182747	/nfs/dbraw/zinc/18/27/47/170182747.db2.gz	UTEGWYBRUCAODM-XYOKQWHBSA-N	-1	0	209.205	0.412	40	30		BCEBRM
CO/N=C(/C(=O)[O-])c1csc(NC=O)n1	ZINC000002166999	173491671	/nfs/dbraw/zinc/49/16/71/173491671.db2.gz	NRRJNSWNWIDHOX-BJMVGYQFSA-N	-1	0	229.217	0.147	40	30		BCEBRM
COc1ccc(/C=N/S(=O)(=O)[O-])cc1	ZINC000018031267	175049167	/nfs/dbraw/zinc/04/91/67/175049167.db2.gz	XCSPYCIUMGLABK-RMKNXTFCSA-N	-1	0	215.230	0.917	40	30		BCEBRM
COc1ccc(/C=N\S(=O)(=O)[O-])cc1OC	ZINC000104342027	175049608	/nfs/dbraw/zinc/04/96/08/175049608.db2.gz	PLBPGKUOTBWPTA-POHAHGRESA-N	-1	0	245.256	0.926	40	30		BCEBRM
O=C1CN[C@H](c2cc([N+](=O)[O-])ccc2[O-])N1O	ZINC000004809328	342752335	/nfs/dbraw/zinc/75/23/35/342752335.db2.gz	BDQSQYOQVPSDRE-VIFPVBQESA-N	-1	0	239.187	0.120	40	30		BCEBRM
CC(C)(O)C#Cc1ccc(C(=O)[O-])cn1	ZINC000585143923	398283481	/nfs/dbraw/zinc/28/34/81/398283481.db2.gz	UCIRAXWAUOBXMM-UHFFFAOYSA-N	-1	0	205.213	0.902	40	30		BCEBRM
CCOC(=O)/C=C/C(=N/[O-])C(=O)OCC	ZINC000002028757	187245116	/nfs/dbraw/zinc/24/51/16/187245116.db2.gz	GLBWGBBRYJWTFT-LXGGSRJLSA-N	-1	0	215.205	0.499	40	30		BCEBRM
CC(=O)/C(=N\[O-])C(=O)NCc1ccccc1	ZINC000016957384	187252197	/nfs/dbraw/zinc/25/21/97/187252197.db2.gz	BJWSFOYDUYUSMM-JLHYYAGUSA-N	-1	0	220.228	0.722	40	30		BCEBRM
COC(=O)[C@@H](CS)[N-]C(=O)C(F)(F)F	ZINC000039566057	343390358	/nfs/dbraw/zinc/39/03/58/343390358.db2.gz	VWGSQMAKRLENER-GSVOUGTGSA-N	-1	0	231.195	0.136	40	30		BCEBRM
Cc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1	ZINC000604220387	350091164	/nfs/dbraw/zinc/09/11/64/350091164.db2.gz	CHTJCCJCTKLMSY-MRVPVSSYSA-N	-1	0	221.168	0.742	40	30		BCEBRM
CC(=O)N[C@H](Cc1ccc(C#N)cc1)C(=O)[O-]	ZINC000015445983	352970339	/nfs/dbraw/zinc/97/03/39/352970339.db2.gz	RHWBMXJTGJAWTL-LLVKDONJSA-N	-1	0	232.239	0.690	40	30		BCEBRM
C=C1C[C@@H](S(=O)(=O)CC)C[C@H]1C(=O)[O-]	ZINC000096532574	188050915	/nfs/dbraw/zinc/05/09/15/188050915.db2.gz	UJVOPAZONUQUMA-HTQZYQBOSA-N	-1	0	218.274	0.841	40	30		BCEBRM
N#Cc1cc(Br)c(=O)[n-]c1N	ZINC000096515801	181082107	/nfs/dbraw/zinc/08/21/07/181082107.db2.gz	XUBGGUQVXHJGAU-UHFFFAOYSA-N	-1	0	214.022	0.591	40	30		BCEBRM
N#Cc1cn([C@@H]2CCCC[C@H]2O)c(=O)[n-]c1=O	ZINC000094343015	356853805	/nfs/dbraw/zinc/85/38/05/356853805.db2.gz	FOPMPJKNCBKXJZ-RKDXNWHRSA-N	-1	0	235.243	0.297	40	30		BCEBRM
CC(=O)C(C(N)=O)=C1SC(C(=O)[O-])S1	ZINC000062716052	259522057	/nfs/dbraw/zinc/52/20/57/259522057.db2.gz	OZKBRTCNNQZHKI-UHFFFAOYSA-N	-1	0	233.270	0.163	40	30		BCEBRM
Nn1cnnc1N=NCc1ccccc1C(=O)[O-]	ZINC000107959188	181822511	/nfs/dbraw/zinc/82/25/11/181822511.db2.gz	MJZNJVCIUZZBNS-XGICHPGQSA-N	-1	0	246.230	0.136	40	30		BCEBRM
Cc1ccc(S(=O)(=O)[N-]NC(N)=S)cc1	ZINC000016310387	384630703	/nfs/dbraw/zinc/63/07/03/384630703.db2.gz	XHOWJDGPCKLLIP-UHFFFAOYSA-N	-1	0	245.329	0.433	40	30		BCEBRM
Cn1cc(C#Cc2cn(C)nc2C(=O)[O-])cn1	ZINC000096525701	256645083	/nfs/dbraw/zinc/64/50/83/256645083.db2.gz	OZDOGRYBXBJEBD-UHFFFAOYSA-N	-1	0	230.227	0.252	40	30		BCEBRM
CN1c2ccccc2[C@@H]2O[C@@]23C(=O)NC(=O)N=C13	ZINC000005486879	132317593	/nfs/dbraw/zinc/31/75/93/132317593.db2.gz	QCOGKNRWYKTGHU-UFBFGSQYSA-N	-1	0	243.222	0.595	40	30		BCEBRM
CCOC(=O)C(Cl)=NN=c1[n-]nc[nH]1	ZINC000100501376	170182287	/nfs/dbraw/zinc/18/22/87/170182287.db2.gz	LAHGXYMCIIGPCS-WMZJFQQLSA-N	-1	0	217.616	0.332	40	30		BCEBRM
COCCNc1nonc1/C(Cl)=N/[O-]	ZINC000098181684	174342925	/nfs/dbraw/zinc/34/29/25/174342925.db2.gz	CJKQNSAIXIFSOF-UITAMQMPSA-N	-1	0	220.616	0.503	40	30		BCEBRM
CCOC(=O)C#Cc1cncc(C(=O)[O-])c1	ZINC000585144001	491126417	/nfs/dbraw/zinc/12/64/17/491126417.db2.gz	YHVPXCVBTAZLNU-UHFFFAOYSA-N	-1	0	219.196	0.694	40	30		BCEBRM
O=C(/C=C/c1ccccc1)C/C(=N\[O-])C(=O)NO	ZINC000104238316	491128157	/nfs/dbraw/zinc/12/81/57/491128157.db2.gz	CPDQYBLQNONGSD-NLPDUVJUSA-N	-1	0	248.238	0.995	40	30		BCEBRM
CCOC(=O)/C(=N\[O-])C(=O)CC(C)C	ZINC000017289686	520398354	/nfs/dbraw/zinc/39/83/54/520398354.db2.gz	RNVAQBSCXFZDHO-NTMALXAHSA-N	-1	0	201.222	0.995	40	30		BCEBRM
Cc1ccc(CN=Nc2nnn[n-]2)cc1[N+](=O)[O-]	ZINC000005417490	178358743	/nfs/dbraw/zinc/35/87/43/178358743.db2.gz	AZOOTVXYYWFTCR-BJMVGYQFSA-N	-1	0	247.218	0.862	40	30		BCEBRM
C#CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000002274451	166194519	/nfs/dbraw/zinc/19/45/19/166194519.db2.gz	MVLXYYBXGPWHBX-QCLAVDOMSA-N	-1	0	220.224	0.686	40	30		BCEBRM
N#CC1CCN(c2ccc(C(=O)[O-])nn2)CC1	ZINC000409431306	343821846	/nfs/dbraw/zinc/82/18/46/343821846.db2.gz	NBSZVJWESNLMPG-UHFFFAOYSA-N	-1	0	232.243	0.915	40	30		BCEBRM
O=C([O-])c1cccnc1C#CCCCO	ZINC000585144919	343879878	/nfs/dbraw/zinc/87/98/78/343879878.db2.gz	NKDACUCRUDAXTK-UHFFFAOYSA-N	-1	0	205.213	0.904	40	30		BCEBRM
O=C([O-])c1cncc(C#CCCCO)c1	ZINC000585144824	343880137	/nfs/dbraw/zinc/88/01/37/343880137.db2.gz	IDZIDBCHNMJNPM-UHFFFAOYSA-N	-1	0	205.213	0.904	40	30		BCEBRM
O=C([O-])c1ccc(C#CCN2CCCC2=O)nc1	ZINC000585145329	344180461	/nfs/dbraw/zinc/18/04/61/344180461.db2.gz	NTFSGJNCDKSRIA-UHFFFAOYSA-N	-1	0	244.250	0.754	40	30		BCEBRM
C=CCC1(C(=C)C)C(=O)NC(=O)NC1=O	ZINC000001714745	187364500	/nfs/dbraw/zinc/36/45/00/187364500.db2.gz	URUUDFPSEYORGM-UHFFFAOYSA-N	-1	0	208.217	0.491	40	30		BCEBRM
CSCC[C@H]([NH2+]CCC#N)C(=O)[O-]	ZINC000001733667	346471112	/nfs/dbraw/zinc/47/11/12/346471112.db2.gz	LHCHRAHJOLPBDV-ZETCQYMHSA-N	-1	0	202.279	0.696	40	30		BCEBRM
N#CCCN(CCC#N)C(=O)CCC(=O)[O-]	ZINC000005368904	346614784	/nfs/dbraw/zinc/61/47/84/346614784.db2.gz	OIHYPYZJCWBBKX-UHFFFAOYSA-N	-1	0	223.232	0.507	40	30		BCEBRM
C[C@@H]1CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)[O-]	ZINC000020134425	190981392	/nfs/dbraw/zinc/98/13/92/190981392.db2.gz	YXNVWWAFQBJWRC-WDSKDSINSA-N	-1	0	223.228	0.460	40	30		BCEBRM
Cc1nc2c(C#N)c[n-]n2c(=O)c1CCO	ZINC000018021636	180062120	/nfs/dbraw/zinc/06/21/20/180062120.db2.gz	UTLBXAYQGYEHKJ-UHFFFAOYSA-N	-1	0	218.216	0.150	40	30		BCEBRM
C#CCn1nc2c(c1C(=O)[O-])COCC2	ZINC000409436764	350137669	/nfs/dbraw/zinc/13/76/69/350137669.db2.gz	AHGGOXCVJGONKH-UHFFFAOYSA-N	-1	0	206.201	0.287	40	30		BCEBRM
C=CCOc1cc(=O)n(C)cc1C(=O)[O-]	ZINC000215687710	353488314	/nfs/dbraw/zinc/48/83/14/353488314.db2.gz	UCUDNVPYTGUSNH-UHFFFAOYSA-N	-1	0	209.201	0.648	40	30		BCEBRM
N#C[C@]12C(=O)[N-]C(=O)[C@]1(C#N)[C@@H]1C=C[C@H]2CC1	ZINC000017248998	181071521	/nfs/dbraw/zinc/07/15/21/181071521.db2.gz	FAGSLJFCHIOLDZ-VVJJBPBLSA-N	-1	0	227.223	0.259	40	30		BCEBRM
N#Cc1cnn(CC(=O)[O-])c1Br	ZINC000218307079	181164904	/nfs/dbraw/zinc/16/49/04/181164904.db2.gz	QJQRMDMBCUMSSS-UHFFFAOYSA-N	-1	0	230.021	0.602	40	30		BCEBRM
N#Cc1c(N)[n-]n2c1nnc(-c1ccco1)c2=O	ZINC000103632590	358104772	/nfs/dbraw/zinc/10/47/72/358104772.db2.gz	ZVCGQTUELUEGOQ-UHFFFAOYSA-N	-1	0	242.198	0.131	40	30		BCEBRM
NC(=S)N/N=C\c1ccc(O)c(C(=O)[O-])c1	ZINC000044459804	181318505	/nfs/dbraw/zinc/31/85/05/181318505.db2.gz	RRSMRGHGLHLYFX-WCIBSUBMSA-N	-1	0	239.256	0.258	40	30		BCEBRM
O=C(C/C(=N\[O-])C(=O)NO)c1ccccc1O	ZINC000017142028	182280181	/nfs/dbraw/zinc/28/01/81/182280181.db2.gz	RGBIMROYOCKPCU-YRNVUSSQSA-N	-1	0	238.199	0.301	40	30		BCEBRM
O=C([O-])/C=N/NS(=O)(=O)c1ccccc1	ZINC000001765965	182415480	/nfs/dbraw/zinc/41/54/80/182415480.db2.gz	RCQAMFWVAJUBGD-RMKNXTFCSA-N	-1	0	228.229	0.035	40	30		BCEBRM
COc1ccc(/C=N/S(=O)(=O)[O-])cc1OC	ZINC000017287387	384484478	/nfs/dbraw/zinc/48/44/78/384484478.db2.gz	PLBPGKUOTBWPTA-UXBLZVDNSA-N	-1	0	245.256	0.926	40	30		BCEBRM
C#CCn1nnc2ccc(C(=O)[O-])cc21	ZINC000218255347	385882745	/nfs/dbraw/zinc/88/27/45/385882745.db2.gz	KIRQTRUFJFCZMA-UHFFFAOYSA-N	-1	0	201.185	0.763	40	30		BCEBRM
COCCn1c([O-])cc(C)c(C#N)c1=O	ZINC000011765555	388708923	/nfs/dbraw/zinc/70/89/23/388708923.db2.gz	WJWHGLNUYRGFQF-UHFFFAOYSA-N	-1	0	208.217	0.380	40	30		BCEBRM
C#CCOC(=O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	ZINC000004843830	166194772	/nfs/dbraw/zinc/19/47/72/166194772.db2.gz	MVLXYYBXGPWHBX-JLIMGVALSA-N	-1	0	220.224	0.686	40	30		BCEBRM
CCOC(=O)/C(=N/[O-])C(=O)CC(C)C	ZINC000104347362	170180420	/nfs/dbraw/zinc/18/04/20/170180420.db2.gz	RNVAQBSCXFZDHO-CSKARUKUSA-N	-1	0	201.222	0.995	40	30		BCEBRM
CCOC(=O)/C(=N\[O-])C(=O)c1ccncc1	ZINC000017311025	170181115	/nfs/dbraw/zinc/18/11/15/170181115.db2.gz	WDGFHWSHYIIWQR-WQLSENKSSA-N	-1	0	222.200	0.658	40	30		BCEBRM
CN1c2ccc([N+](=O)[O-])cc2/C(=N\[O-])C1=O	ZINC000016189226	172957972	/nfs/dbraw/zinc/95/79/72/172957972.db2.gz	IWWUOZUREHIHNR-CSKARUKUSA-N	-1	0	221.172	0.750	40	30		BCEBRM
COc1ccc(-n2c(N)c(C#N)[n-]c2=O)cc1	ZINC000001638899	175044349	/nfs/dbraw/zinc/04/43/49/175044349.db2.gz	WGEVTRVKZCXMIO-UHFFFAOYSA-N	-1	0	230.227	0.628	40	30		BCEBRM
CS(=O)(=O)[C@H]1CC[C@](C#N)(C(=O)[O-])C1	ZINC000217934140	175436278	/nfs/dbraw/zinc/43/62/78/175436278.db2.gz	VGWBIQMRZKFMRB-XPUUQOCRSA-N	-1	0	217.246	0.178	40	30		BCEBRM
Cc1[n-][nH]c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1	ZINC000012575447	136208200	/nfs/dbraw/zinc/20/82/00/136208200.db2.gz	NFHJLZOUUMIJLL-UHFFFAOYSA-N	-1	0	247.214	0.868	40	30		BCEBRM
COC(=O)C#Cc1ccc(C(=O)[O-])cn1	ZINC000585143948	398283446	/nfs/dbraw/zinc/28/34/46/398283446.db2.gz	VILSRBXTPXSPLS-UHFFFAOYSA-N	-1	0	205.169	0.304	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@H]1c1ccco1	ZINC000017124972	342921168	/nfs/dbraw/zinc/92/11/68/342921168.db2.gz	GSWPIGZIDIXRMA-CAHLUQPWSA-N	-1	0	221.241	0.465	40	30		BCEBRM
O=C([O-])c1ccc(/C=N/N2CC(=O)NC2=O)cc1	ZINC000023042738	344018929	/nfs/dbraw/zinc/01/89/29/344018929.db2.gz	SLIGTDFDPAQYIL-LFYBBSHMSA-N	-1	0	247.210	0.271	40	30		BCEBRM
CC(=O)/C(=N\[O-])C(=O)NCCc1ccccc1	ZINC000016957386	187252238	/nfs/dbraw/zinc/25/22/38/187252238.db2.gz	BRVWAGGLVUOFGZ-SDNWHVSQSA-N	-1	0	234.255	0.765	40	30		BCEBRM
CCOC(=O)C(C#N)=C([O-])C(F)(F)F	ZINC000255188962	259363484	/nfs/dbraw/zinc/36/34/84/259363484.db2.gz	MVAYRKHXLZZOTL-UHFFFAOYSA-N	-1	0	208.115	0.779	40	30		BCEBRM
N#Cc1ccc(C(=O)N2CC(C(=O)[O-])C2)cc1	ZINC000071172873	343624207	/nfs/dbraw/zinc/62/42/07/343624207.db2.gz	DIELMFYMSWYBKG-UHFFFAOYSA-N	-1	0	230.223	0.715	40	30		BCEBRM
N#CC1CCN(C(=O)/C=C/C(=O)[O-])CC1	ZINC000409426114	343821541	/nfs/dbraw/zinc/82/15/41/343821541.db2.gz	CZUNEHREOYKZBY-OWOJBTEDSA-N	-1	0	208.217	0.389	40	30		BCEBRM
C#CCn1ccn2nc(C)c(C(=O)[O-])c12	ZINC000409438442	343844367	/nfs/dbraw/zinc/84/43/67/343844367.db2.gz	MVYCAMULFSLFGU-UHFFFAOYSA-N	-1	0	203.201	0.776	40	30		BCEBRM
COC(=O)C#Cc1ccc(C(=O)[O-])s1	ZINC000585143528	343878105	/nfs/dbraw/zinc/87/81/05/343878105.db2.gz	BJNGNIBXKANKOS-UHFFFAOYSA-N	-1	0	210.210	0.971	40	30		BCEBRM
C=CCC1(C/C=C/C)C(=O)NC(=O)NC1=O	ZINC000001714767	187364438	/nfs/dbraw/zinc/36/44/38/187364438.db2.gz	JDPPIXRBPVYZLS-HWKANZROSA-N	-1	0	222.244	0.881	40	30		BCEBRM
O=c1oc2ccc(F)cc2c([O-])c1[N+](=O)[O-]	ZINC000604221766	350091486	/nfs/dbraw/zinc/09/14/86/350091486.db2.gz	PPHRLNJREFWLFE-ZETCQYMHSA-N	-1	0	225.131	0.573	40	30		BCEBRM
C#CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000035963037	188234057	/nfs/dbraw/zinc/23/40/57/188234057.db2.gz	NFJGVLNEGPVSTA-QMMMGPOBSA-N	-1	0	243.259	0.614	40	30		BCEBRM
N#Cc1[n-]c(=O)n(-c2ccccc2)c1N	ZINC000001638897	181071537	/nfs/dbraw/zinc/07/15/37/181071537.db2.gz	CXDMRPFOYQEPAN-UHFFFAOYSA-N	-1	0	200.201	0.619	40	30		BCEBRM
N#Cc1cccc(N2C[C@@H](C(=O)[O-])CC2=O)c1	ZINC000022221592	181139698	/nfs/dbraw/zinc/13/96/98/181139698.db2.gz	QWHRSJVKOXPCDV-VIFPVBQESA-N	-1	0	230.223	0.996	40	30		BCEBRM
C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000005500513	355357338	/nfs/dbraw/zinc/35/73/38/355357338.db2.gz	ADESRODTHOCWKB-QMMMGPOBSA-N	-1	0	223.232	0.098	40	30		BCEBRM
N#Cc1cn(C2CCC(O)CC2)c(=O)[n-]c1=O	ZINC000094342869	356823714	/nfs/dbraw/zinc/82/37/14/356823714.db2.gz	XQXYUESPCBYDPD-UHFFFAOYSA-N	-1	0	235.243	0.297	40	30		BCEBRM
N#Cc1c(=O)[nH]c(C2CC2)cc1C(=O)[O-]	ZINC000168909410	357998052	/nfs/dbraw/zinc/99/80/52/357998052.db2.gz	CGDPHDZZAHUVNF-UHFFFAOYSA-N	-1	0	204.185	0.822	40	30		BCEBRM
NC(=S)N/N=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000015991118	181318693	/nfs/dbraw/zinc/31/86/93/181318693.db2.gz	WDXLUCSGDMODBN-WMZJFQQLSA-N	-1	0	240.244	0.468	40	30		BCEBRM
O=C(/C(=N\[O-])c1c[n+]([O-])on1)c1ccccc1	ZINC000104375435	384825413	/nfs/dbraw/zinc/82/54/13/384825413.db2.gz	YPUSGNPKSIAPMX-LUAWRHEFSA-N	-1	0	233.183	0.369	40	30		BCEBRM
CCS(=O)(=O)C/C(=N/[O-])c1ccc(N)cc1	ZINC000096524456	385275531	/nfs/dbraw/zinc/27/55/31/385275531.db2.gz	DYRUYKDNIVBNAZ-BENRWUELSA-N	-1	0	242.300	0.882	40	30		BCEBRM
CCn1cc(C#Cc2cn(C)nc2C(=O)[O-])cn1	ZINC000096525703	385277108	/nfs/dbraw/zinc/27/71/08/385277108.db2.gz	IAFWKUDBXJSMIM-UHFFFAOYSA-N	-1	0	244.254	0.735	40	30		BCEBRM
O=C(/C=N/[O-])Nc1ccccc1[N+](=O)[O-]	ZINC000101045497	387470363	/nfs/dbraw/zinc/47/03/63/387470363.db2.gz	WDQNNIVHSKMKSH-WEVVVXLNSA-N	-1	0	209.161	0.993	40	30		BCEBRM
CCC(=O)N[C@H](C(=O)[O-])C(C)(C)S	ZINC000005497121	168239166	/nfs/dbraw/zinc/23/91/66/168239166.db2.gz	TWKJITOBPBTHJR-ZCFIWIBFSA-N	-1	0	205.279	0.674	40	30		BCEBRM
C#CCOC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000005217570	166195169	/nfs/dbraw/zinc/19/51/69/166195169.db2.gz	QCSSUIBWACADBM-KZVJFYERSA-N	-1	0	224.212	0.041	40	30		BCEBRM
C=CCNC(=O)c1nn(C)cc1C(=O)[O-]	ZINC000012357961	166395587	/nfs/dbraw/zinc/39/55/87/166395587.db2.gz	LQEOSCFZPLZXRK-UHFFFAOYSA-N	-1	0	209.205	0.034	40	30		BCEBRM
CCOC(=O)[C@@H]1c2ccncc2N(O)C1=O	ZINC000002032495	170279231	/nfs/dbraw/zinc/27/92/31/170279231.db2.gz	GFSDETNVNNQEAA-MRVPVSSYSA-N	-1	0	222.200	0.464	40	30		BCEBRM
Cc1[n-][nH]c(=O)c1N=Nc1cccc([N+](=O)[O-])c1	ZINC000012575481	136208202	/nfs/dbraw/zinc/20/82/02/136208202.db2.gz	MHHGNWCPGKWLJB-UHFFFAOYSA-N	-1	0	247.214	0.868	40	30		BCEBRM
Cc1ccc(C(=O)Nc2nnn[n-]2)nc1	ZINC000028259980	178352045	/nfs/dbraw/zinc/35/20/45/178352045.db2.gz	GDGUAKQIYLPKSU-UHFFFAOYSA-N	-1	0	204.193	0.539	40	30		BCEBRM
O=C1c2ccccc2S(=O)(=O)/C1=N/[O-]	ZINC000006576023	342779658	/nfs/dbraw/zinc/77/96/58/342779658.db2.gz	PMUIOXSTYQCLRU-CMDGGOBGSA-N	-1	0	211.198	0.444	40	30		BCEBRM
O=S(=O)([O-])[C@H](O)C#Cc1ccccc1	ZINC000003160912	346869300	/nfs/dbraw/zinc/86/93/00/346869300.db2.gz	CSQPEWVVPKLFSS-VIFPVBQESA-N	-1	0	212.226	0.244	40	30		BCEBRM
O=C([O-])[C@H]1CC(=O)NC2=C1C(=O)CCC2	ZINC000015423865	342896122	/nfs/dbraw/zinc/89/61/22/342896122.db2.gz	JXBWMDMLPCPTCF-YFKPBYRVSA-N	-1	0	209.201	0.214	40	30		BCEBRM
N#Cc1cccc(C(=O)N2CC(C(=O)[O-])C2)c1	ZINC000071172644	343237173	/nfs/dbraw/zinc/23/71/73/343237173.db2.gz	ZEPXMYQERNAWCC-UHFFFAOYSA-N	-1	0	230.223	0.715	40	30		BCEBRM
CC(=O)O/N=C(\C(=O)[O-])c1csc(N)n1	ZINC000022116716	187254275	/nfs/dbraw/zinc/25/42/75/187254275.db2.gz	OBRMMFBYPFFKFA-YHYXMXQVSA-N	-1	0	229.217	0.077	40	30		BCEBRM
N#Cc1cn(CC2CCOCC2)c(=O)[n-]c1=O	ZINC000094343021	343784878	/nfs/dbraw/zinc/78/48/78/343784878.db2.gz	CEKBZWZMKVNWDM-UHFFFAOYSA-N	-1	0	235.243	0.247	40	30		BCEBRM
N#CCn1cc(C(=O)[O-])c(-c2cnccn2)n1	ZINC000409440856	343856026	/nfs/dbraw/zinc/85/60/26/343856026.db2.gz	VFJVCOLNEDOHLO-UHFFFAOYSA-N	-1	0	229.199	0.562	40	30		BCEBRM
CC(C)(O)C#Cc1ncccc1C(=O)[O-]	ZINC000585145113	344179922	/nfs/dbraw/zinc/17/99/22/344179922.db2.gz	YDIFODXIKFHQKA-UHFFFAOYSA-N	-1	0	205.213	0.902	40	30		BCEBRM
C#C[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000242728133	345162560	/nfs/dbraw/zinc/16/25/60/345162560.db2.gz	YUUGMKJVMRILGT-HQJQHLMTSA-N	-1	0	225.244	0.988	40	30		BCEBRM
C=C1C[C@@H](S(=O)(=O)CC)C[C@@H]1C(=O)[O-]	ZINC000096532570	187362121	/nfs/dbraw/zinc/36/21/21/187362121.db2.gz	UJVOPAZONUQUMA-SFYZADRCSA-N	-1	0	218.274	0.841	40	30		BCEBRM
CC(=O)OC#CCCCS(=O)(=O)[O-]	ZINC000005378687	187363788	/nfs/dbraw/zinc/36/37/88/187363788.db2.gz	FEAMNXCSVLPYHY-UHFFFAOYSA-N	-1	0	206.219	0.178	40	30		BCEBRM
Cc1nc(NCc2cccnc2)c(C#N)c(=O)[n-]1	ZINC000008144603	180020839	/nfs/dbraw/zinc/02/08/39/180020839.db2.gz	NZXHFDXOCVIYLO-UHFFFAOYSA-N	-1	0	241.254	0.957	40	30	in-man	BCEBRM
N#C[C@@]1(N2CCOCC2)[C@H]2CCC[C@]21C(=O)[O-]	ZINC000096509082	188321363	/nfs/dbraw/zinc/32/13/63/188321363.db2.gz	CGKGHZATYFADGY-MVWJERBFSA-N	-1	0	236.271	0.466	40	30		BCEBRM
N#CCn1nnc2cc(C(=O)[O-])ccc21	ZINC000077019757	181052602	/nfs/dbraw/zinc/05/26/02/181052602.db2.gz	HKZPBQOQZROAEH-UHFFFAOYSA-N	-1	0	202.173	0.653	40	30		BCEBRM
N#Cc1cccc(N2C[C@H](C(=O)[O-])OC2=O)c1	ZINC000084514397	181140256	/nfs/dbraw/zinc/14/02/56/181140256.db2.gz	ZBGYZIUFACADKW-SECBINFHSA-N	-1	0	232.195	0.968	40	30		BCEBRM
N#Cc1cccc(N2C[C@H](C(=O)[O-])CC2=O)c1	ZINC000022221593	181140444	/nfs/dbraw/zinc/14/04/44/181140444.db2.gz	QWHRSJVKOXPCDV-SECBINFHSA-N	-1	0	230.223	0.996	40	30		BCEBRM
N#Cc1cn(C2CCOCC2)c(=O)[n-]c1=O	ZINC000088304280	356660632	/nfs/dbraw/zinc/66/06/32/356660632.db2.gz	JKYBIYPMBKRXRG-UHFFFAOYSA-N	-1	0	221.216	0.172	40	30		BCEBRM
O=c1[n-]c(C(F)(F)F)ccc1[N+](=O)[O-]	ZINC000213772472	368415879	/nfs/dbraw/zinc/41/58/79/368415879.db2.gz	SKWZMWCFTZXGMK-GSVOUGTGSA-N	-1	0	208.095	0.731	40	30		BCEBRM
COC(=O)c1ccc(CN=Nc2nnn[n-]2)cc1	ZINC000006228872	384147620	/nfs/dbraw/zinc/14/76/20/384147620.db2.gz	RQZNUDAEENDGHJ-IZZDOVSWSA-N	-1	0	246.230	0.432	40	30		BCEBRM
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)[O-]	ZINC000015423866	384432315	/nfs/dbraw/zinc/43/23/15/384432315.db2.gz	AETMODNNPAXQNX-LURJTMIESA-N	-1	0	237.255	0.850	40	30		BCEBRM
O=C1[N-]OC[C@@H]1/N=C\c1cc(Cl)ccc1O	ZINC000017312087	384485377	/nfs/dbraw/zinc/48/53/77/384485377.db2.gz	YVMIWVMSVCDFEX-IXFJSXITSA-N	-1	0	240.646	0.895	40	30		BCEBRM
COC(=O)c1cc(C#N)cc(CC(=O)[O-])c1	ZINC000095764709	385075913	/nfs/dbraw/zinc/07/59/13/385075913.db2.gz	JJBOEQKJPJJOAV-UHFFFAOYSA-N	-1	0	219.196	0.972	40	30		BCEBRM
CCOC(=O)/C(Cc1ccnnc1)=N\[O-]	ZINC000102909957	170182732	/nfs/dbraw/zinc/18/27/32/170182732.db2.gz	XRWKXCQPDREKFI-WQLSENKSSA-N	-1	0	209.205	0.412	40	30		BCEBRM
CS(=O)(=O)O[C@@H]1CC[C@H]2CC[C@]1(C(=O)[O-])C2	ZINC000005080670	175433714	/nfs/dbraw/zinc/43/37/14/175433714.db2.gz	UNYVDBIVNAVQOX-XKSSXDPKSA-N	-1	0	248.300	0.996	40	30		BCEBRM
C=CCn1[n-]c(Br)nc1=O	ZINC000665887171	487956226	/nfs/dbraw/zinc/95/62/26/487956226.db2.gz	OISPDSITPPJNTH-UHFFFAOYSA-N	-1	0	204.027	0.520	40	30		BCEBRM
O=C1CN[C@@H](c2cc([N+](=O)[O-])ccc2[O-])N1O	ZINC000001707093	342710362	/nfs/dbraw/zinc/71/03/62/342710362.db2.gz	BDQSQYOQVPSDRE-SECBINFHSA-N	-1	0	239.187	0.120	40	30		BCEBRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)C(=O)NO	ZINC000004362771	342747121	/nfs/dbraw/zinc/74/71/21/342747121.db2.gz	FQZCOJKPKPETLX-SECBINFHSA-N	-1	0	248.238	0.917	40	30	in-vitro	BCEBRM
O=C([O-])[C@H]1C=CC[C@H]2[C@H](O)C=CC(=O)[C@@H]21	ZINC000004722329	342751232	/nfs/dbraw/zinc/75/12/32/342751232.db2.gz	IZTKKSDDRFMLJJ-OORONAJNSA-N	-1	0	208.213	0.379	40	30		BCEBRM
C#CCOC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000002491421	166194767	/nfs/dbraw/zinc/19/47/67/166194767.db2.gz	MVLXYYBXGPWHBX-JXUBOQSCSA-N	-1	0	220.224	0.686	40	30		BCEBRM
O=C([O-])c1ccnc(C#CCN2CCCC2=O)c1	ZINC000585145463	343881260	/nfs/dbraw/zinc/88/12/60/343881260.db2.gz	WFQWFZGXZWQXDM-UHFFFAOYSA-N	-1	0	244.250	0.754	40	30		BCEBRM
COc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1	ZINC000604219975	350090630	/nfs/dbraw/zinc/09/06/30/350090630.db2.gz	RNRMWAYSVHETOX-MRVPVSSYSA-N	-1	0	237.167	0.442	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@H]1c1ccccc1	ZINC000006618391	188103171	/nfs/dbraw/zinc/10/31/71/188103171.db2.gz	OQZXKNZMZLJHFL-IUCAKERBSA-N	-1	0	231.280	0.872	40	30		BCEBRM
O=C1C([O-])=C(Cl)C(=O)C2=C1CCCN2	ZINC000104075811	188150651	/nfs/dbraw/zinc/15/06/51/188150651.db2.gz	FGDSPZWMHNIZHI-UHFFFAOYSA-N	-1	0	213.620	0.784	40	30		BCEBRM
C#CCOc1ccc(/C=C2\NC(=O)[N-]C2=O)cc1	ZINC000004591993	353529679	/nfs/dbraw/zinc/52/96/79/353529679.db2.gz	QRXPKHHRHINWSQ-FLIBITNWSA-N	-1	0	242.234	0.879	40	30		BCEBRM
N#Cc1c2[nH]c3ccccc3n2c(=O)[n-]c1=O	ZINC000001608295	181073089	/nfs/dbraw/zinc/07/30/89/181073089.db2.gz	RPPGESABQUJNCO-UHFFFAOYSA-N	-1	0	226.195	0.341	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@@H]1c1ccccc1	ZINC000006618326	181068139	/nfs/dbraw/zinc/06/81/39/181068139.db2.gz	OQZXKNZMZLJHFL-RKDXNWHRSA-N	-1	0	231.280	0.872	40	30		BCEBRM
COC(=O)C#Cc1ccccc1C(=O)[O-]	ZINC000585143877	538796663	/nfs/dbraw/zinc/79/66/63/538796663.db2.gz	RCEOLEQJLHFAGR-UHFFFAOYSA-N	-1	0	204.181	0.909	40	30		BCEBRM
O=C1[N-]OC[C@H]1/N=C\c1cc(Cl)ccc1O	ZINC000017312085	384483925	/nfs/dbraw/zinc/48/39/25/384483925.db2.gz	YVMIWVMSVCDFEX-JVSLFAAXSA-N	-1	0	240.646	0.895	40	30		BCEBRM
CS(=O)(=O)C/C(=N/[O-])c1ccc(N)cc1	ZINC000096524438	385274472	/nfs/dbraw/zinc/27/44/72/385274472.db2.gz	OPLHMXLSRISUFS-LUAWRHEFSA-N	-1	0	228.273	0.492	40	30		BCEBRM
C[C@H](/C(=N/[O-])c1ccc(N)cc1)S(C)(=O)=O	ZINC000096524482	385275332	/nfs/dbraw/zinc/27/53/32/385275332.db2.gz	PLKSNHLWPOXYNO-NNWJWWOGSA-N	-1	0	242.300	0.880	40	30		BCEBRM
C=C(C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000001570742	386641102	/nfs/dbraw/zinc/64/11/02/386641102.db2.gz	ADESRODTHOCWKB-MRVPVSSYSA-N	-1	0	223.232	0.098	40	30		BCEBRM
C=C(C)C(=O)O[C@](CC)(C(C)=O)C(=O)[O-]	ZINC000087491367	387129079	/nfs/dbraw/zinc/12/90/79/387129079.db2.gz	DRSGERPSZLWPHE-SNVBAGLBSA-N	-1	0	214.217	0.928	40	30		BCEBRM
N#Cc1c(=O)[n-]c(=O)[nH]c1C(F)(F)F	ZINC000026460826	387377395	/nfs/dbraw/zinc/37/73/95/387377395.db2.gz	JGKCGLHDGVXTAA-UHFFFAOYSA-N	-1	0	205.095	0.366	40	30		BCEBRM
O=C([O-])C1=CC(=C2C=CC(=O)C=C2)ON1	ZINC000013126097	388449206	/nfs/dbraw/zinc/44/92/06/388449206.db2.gz	VIUKRMZJZBDNFF-UHFFFAOYSA-N	-1	0	205.169	0.439	40	30		BCEBRM
C#CCn1nc2ccc(C(=O)[O-])cc2n1	ZINC000107838394	388607517	/nfs/dbraw/zinc/60/75/17/388607517.db2.gz	NAQHXZQLPIRZHM-UHFFFAOYSA-N	-1	0	201.185	0.763	40	30		BCEBRM
CCOC(=O)/C(Cc1ccncn1)=N/[O-]	ZINC000104060476	170182551	/nfs/dbraw/zinc/18/25/51/170182551.db2.gz	DTOCWZKRROVNGQ-XYOKQWHBSA-N	-1	0	209.205	0.412	40	30		BCEBRM
COc1cc([C@@H](C#N)S(=O)(=O)[O-])ccc1O	ZINC000003594300	175013174	/nfs/dbraw/zinc/01/31/74/175013174.db2.gz	FUWIRTHEKLEREX-SECBINFHSA-N	-1	0	243.240	0.853	40	30		BCEBRM
C[C@@H](/C(=N/[O-])c1ccc(N)cc1)S(C)(=O)=O	ZINC000096524481	175593789	/nfs/dbraw/zinc/59/37/89/175593789.db2.gz	PLKSNHLWPOXYNO-PCWSUNNMSA-N	-1	0	242.300	0.880	40	30		BCEBRM
CCOC(=O)C(=N[O-])C(=O)C(F)(F)F	ZINC000255004345	520403353	/nfs/dbraw/zinc/40/33/53/520403353.db2.gz	ZQBIGESTMJGOAX-UHFFFAOYSA-N	-1	0	213.111	0.511	40	30		BCEBRM
O=C(C=N[O-])Nc1ccc([N+](=O)[O-])cc1	ZINC000254593198	526318758	/nfs/dbraw/zinc/31/87/58/526318758.db2.gz	LULLDSAESQNSDI-UHFFFAOYSA-N	-1	0	209.161	0.993	40	30		BCEBRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO	ZINC000003953804	342739910	/nfs/dbraw/zinc/73/99/10/342739910.db2.gz	FQZCOJKPKPETLX-VIFPVBQESA-N	-1	0	248.238	0.917	40	30	in-vitro	BCEBRM
N#CCCN(CCC#N)C(=O)CCCC(=O)[O-]	ZINC000005368807	342762483	/nfs/dbraw/zinc/76/24/83/342762483.db2.gz	YMLMUHUFTWSFBS-UHFFFAOYSA-N	-1	0	237.259	0.897	40	30		BCEBRM
O=C([O-])/C=C/C(=O)ONCc1ccccc1	ZINC000005519217	342765229	/nfs/dbraw/zinc/76/52/29/342765229.db2.gz	VYGAUVVJSFPVBO-VOTSOKGWSA-N	-1	0	221.212	0.875	40	30		BCEBRM
O=C(Nc1nnn[n-]1)c1cc([N+](=O)[O-])ccn1	ZINC000028259985	343128166	/nfs/dbraw/zinc/12/81/66/343128166.db2.gz	QFEQWXIDZAGXHS-UHFFFAOYSA-N	-1	0	235.163	0.139	40	30		BCEBRM
N#CC1CCN(C(=O)CCC(=O)[O-])CC1	ZINC000409430761	343809128	/nfs/dbraw/zinc/80/91/28/343809128.db2.gz	WQIOYSNPMITUHE-UHFFFAOYSA-N	-1	0	210.233	0.613	40	30		BCEBRM
COC(=O)C#Cc1cncc(C(=O)[O-])c1	ZINC000585143725	344178255	/nfs/dbraw/zinc/17/82/55/344178255.db2.gz	IUWFNJQSMNMHLZ-UHFFFAOYSA-N	-1	0	205.169	0.304	40	30		BCEBRM
N#Cc1cccc(Cn2cc(C(=O)[O-])nn2)c1	ZINC000409424218	344450940	/nfs/dbraw/zinc/45/09/40/344450940.db2.gz	SYJGOATWMZOACW-UHFFFAOYSA-N	-1	0	228.211	0.896	40	30		BCEBRM
C#C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000242728132	345162644	/nfs/dbraw/zinc/16/26/44/345162644.db2.gz	YUUGMKJVMRILGT-CPCISQLKSA-N	-1	0	225.244	0.988	40	30		BCEBRM
O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1[O-]	ZINC000001498276	190971528	/nfs/dbraw/zinc/97/15/28/190971528.db2.gz	QQIXUFBIUARJJI-UUILKARUSA-N	-1	0	233.187	0.774	40	30		BCEBRM
O=c1oc2ccc(F)cc2c([O-])c1[N+](=O)[O-]	ZINC000604221765	350091862	/nfs/dbraw/zinc/09/18/62/350091862.db2.gz	PPHRLNJREFWLFE-SSDOTTSWSA-N	-1	0	225.131	0.573	40	30		BCEBRM
CCN(O)C(=O)c1ccccc1C(N)=O	ZINC000026893564	350289863	/nfs/dbraw/zinc/28/98/63/350289863.db2.gz	ASNRHVVRDOBFAH-UHFFFAOYSA-N	-1	0	208.217	0.637	40	30		BCEBRM
C=C(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	ZINC000003872989	187537123	/nfs/dbraw/zinc/53/71/23/187537123.db2.gz	VLSMHEGGTFMBBZ-ZXFLCMHBSA-N	-1	0	213.233	0.326	40	30	biogenic,world	BCEBRM
O=S(=O)([O-])CCOC[C@@H](S)CS	ZINC000005113732	353556570	/nfs/dbraw/zinc/55/65/70/353556570.db2.gz	OQBLBYUMZWIQFU-RXMQYKEDSA-N	-1	0	232.348	0.119	40	30		BCEBRM
N#CC(=NNc1ccccc1C(=O)[O-])C(N)=O	ZINC000012671353	181062713	/nfs/dbraw/zinc/06/27/13/181062713.db2.gz	UNDKEVCLMKXDGZ-XTOMJFGFSA-N	-1	0	232.199	0.846	40	30	in-vitro	BCEBRM
N#Cc1cn([C@@H]2C[NH+]3CCC2CC3)c(=O)[n-]c1=O	ZINC000094342864	356838484	/nfs/dbraw/zinc/83/84/84/356838484.db2.gz	WBXOXEAOMKIZRA-SNVBAGLBSA-N	-1	0	246.270	0.087	40	30		BCEBRM
N#Cc1cn([C@H]2CCCC[C@H]2O)c(=O)[n-]c1=O	ZINC000094343016	356846627	/nfs/dbraw/zinc/84/66/27/356846627.db2.gz	FOPMPJKNCBKXJZ-DTWKUNHWSA-N	-1	0	235.243	0.297	40	30		BCEBRM
O=C(C/C(=N/[O-])C(=O)NO)c1cccc(O)c1	ZINC000104238304	182279754	/nfs/dbraw/zinc/27/97/54/182279754.db2.gz	OGUGNADMKXXUKV-FLIBITNWSA-N	-1	0	238.199	0.301	40	30		BCEBRM
O=C(C/C(=N\[O-])C(=O)NO)c1ccc(O)cc1	ZINC000017142032	182280112	/nfs/dbraw/zinc/28/01/12/182280112.db2.gz	ZUJMYWJYNAEQIG-DHZHZOJOSA-N	-1	0	238.199	0.301	40	30		BCEBRM
O=C([O-])CC[C@]12CCC(=O)C=C1NC(=O)CC2	ZINC000001758618	383935276	/nfs/dbraw/zinc/93/52/76/383935276.db2.gz	BCFMCRQXZCVPJB-GFCCVEGCSA-N	-1	0	237.255	0.994	40	30		BCEBRM
CCS(=O)(=O)C/C(=N/[O-])c1cccc(N)c1	ZINC000096524459	385275663	/nfs/dbraw/zinc/27/56/63/385275663.db2.gz	GLWPBDUVXJOHRU-BENRWUELSA-N	-1	0	242.300	0.882	40	30		BCEBRM
C=CCOC(=O)N[C@@H](CCC(=O)OC)C(=O)[O-]	ZINC000002042166	386659071	/nfs/dbraw/zinc/65/90/71/386659071.db2.gz	AZMSKPBAOSDWSO-ZETCQYMHSA-N	-1	0	245.231	0.305	40	30		BCEBRM
C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	ZINC000002008786	387875006	/nfs/dbraw/zinc/87/50/06/387875006.db2.gz	VLSMHEGGTFMBBZ-FJXKBIBVSA-N	-1	0	213.233	0.326	40	30	biogenic,world	BCEBRM
C[C@@H]1C[C@](C)(C(=O)[O-])C/C1=N\NC(N)=S	ZINC000217892818	388382926	/nfs/dbraw/zinc/38/29/26/388382926.db2.gz	DFTBNHNPRXBYBL-SSUHIOFSSA-N	-1	0	229.305	0.696	40	30		BCEBRM
O=C1C=Cc2c(cccc2S(=O)(=O)[O-])C1=O	ZINC000002509137	388838423	/nfs/dbraw/zinc/83/84/23/388838423.db2.gz	RMGJAHMVKWUCCJ-UHFFFAOYSA-N	-1	0	238.220	0.712	40	30		BCEBRM
CN1c2ccccc2[C@H]2O[C@]23C(=O)NC(=O)N=C13	ZINC000005486880	132317744	/nfs/dbraw/zinc/31/77/44/132317744.db2.gz	QCOGKNRWYKTGHU-PRHODGIISA-N	-1	0	243.222	0.595	40	30		BCEBRM
C=CCNC(=S)N1CCC(C(=O)[O-])CC1	ZINC000216930409	166395166	/nfs/dbraw/zinc/39/51/66/166395166.db2.gz	XJRBIYUGWPDKQL-UHFFFAOYSA-N	-1	0	228.317	0.844	40	30		BCEBRM
CCC(=O)N[C@@H](C(=O)[O-])C(C)(C)S	ZINC000005497119	168235090	/nfs/dbraw/zinc/23/50/90/168235090.db2.gz	TWKJITOBPBTHJR-LURJTMIESA-N	-1	0	205.279	0.674	40	30		BCEBRM
Cc1[n-][nH]c(=O)c1N=Nc1ccccc1[N+](=O)[O-]	ZINC000012575451	136208217	/nfs/dbraw/zinc/20/82/17/136208217.db2.gz	AOOYRKYMBJGRQC-UHFFFAOYSA-N	-1	0	247.214	0.868	40	30		BCEBRM
O=C([O-])[C@H]1C=CC[C@@H]2[C@H]1C(=O)C=C[C@H]2O	ZINC000004722331	342751248	/nfs/dbraw/zinc/75/12/48/342751248.db2.gz	IZTKKSDDRFMLJJ-QHOPCYEYSA-N	-1	0	208.213	0.379	40	30		BCEBRM
COc1cc(C/C(=N/O)C(=O)[O-])ccc1O	ZINC000016968828	342918062	/nfs/dbraw/zinc/91/80/62/342918062.db2.gz	ORLNMIHKAMNRSW-XFFZJAGNSA-N	-1	0	225.200	0.858	40	30		BCEBRM
O=C([O-])c1cccnc1C#CCN1CCCC1=O	ZINC000585145244	344179943	/nfs/dbraw/zinc/17/99/43/344179943.db2.gz	JBNICYIOOHKBLW-UHFFFAOYSA-N	-1	0	244.250	0.754	40	30		BCEBRM
CC(=O)/C(=N/[O-])C(=O)NCc1ccccc1	ZINC000104286913	188151393	/nfs/dbraw/zinc/15/13/93/188151393.db2.gz	BJWSFOYDUYUSMM-RAXLEYEMSA-N	-1	0	220.228	0.722	40	30		BCEBRM
C=CCC1([C@@H](C)CC)C(=O)NC(=O)NC1=O	ZINC000005651434	188225087	/nfs/dbraw/zinc/22/50/87/188225087.db2.gz	BJVVMKUXKQHWJK-ZETCQYMHSA-N	-1	0	224.260	0.961	40	30	world	BCEBRM
N#Cc1c(N)[n-]n2c1nnc(C1CCC1)c2=O	ZINC000103632580	358104799	/nfs/dbraw/zinc/10/47/99/358104799.db2.gz	NBZLANMPRFCOQU-UHFFFAOYSA-N	-1	0	230.231	0.139	40	30		BCEBRM
C[C@@H]1CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)[O-]	ZINC000020134429	384582692	/nfs/dbraw/zinc/58/26/92/384582692.db2.gz	YXNVWWAFQBJWRC-NTSWFWBYSA-N	-1	0	223.228	0.460	40	30		BCEBRM
CC1(C)CC(=O)C([N+](=O)[O-])=C(NCC(=O)[O-])C1	ZINC000101462959	384672768	/nfs/dbraw/zinc/67/27/68/384672768.db2.gz	GDZFQKXUZUANSR-UHFFFAOYSA-N	-1	0	242.231	0.538	40	30		BCEBRM
O=C(Nc1nnn[n-]1)c1cc(Cl)ccn1	ZINC000028258562	384943420	/nfs/dbraw/zinc/94/34/20/384943420.db2.gz	PSUHESAEMPFMFS-UHFFFAOYSA-N	-1	0	224.611	0.884	40	30		BCEBRM
C=C(C)C(=O)O[C@@](CC)(C(C)=O)C(=O)[O-]	ZINC000087491368	387128978	/nfs/dbraw/zinc/12/89/78/387128978.db2.gz	DRSGERPSZLWPHE-JTQLQIEISA-N	-1	0	214.217	0.928	40	30		BCEBRM
N#Cc1cnc(SCC(=O)[O-])nc1N	ZINC000001700392	387472437	/nfs/dbraw/zinc/47/24/37/387472437.db2.gz	QVEMAQPGGKXWGZ-UHFFFAOYSA-N	-1	0	210.218	0.107	40	30		BCEBRM
CSc1nc2c(C#N)c[n-]n2c(=O)n1	ZINC000095627125	388780806	/nfs/dbraw/zinc/78/08/06/388780806.db2.gz	RYIIAUBHJQEDEB-UHFFFAOYSA-N	-1	0	207.218	0.423	40	30		BCEBRM
NC(=S)N(CC(=O)[O-])/N=C/c1ccccc1	ZINC000408734953	397936548	/nfs/dbraw/zinc/93/65/48/397936548.db2.gz	HQJNJWKBKQKHFJ-WUXMJOGZSA-N	-1	0	237.284	0.651	40	30		BCEBRM
C#CCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000005217569	166194673	/nfs/dbraw/zinc/19/46/73/166194673.db2.gz	QCSSUIBWACADBM-UYXSQOIJSA-N	-1	0	224.212	0.041	40	30		BCEBRM
CCOC(=O)/C(Cc1cc[n+]([O-])cc1)=N/[O-]	ZINC000016951662	170182325	/nfs/dbraw/zinc/18/23/25/170182325.db2.gz	QLLKTGFWCJQIHM-PKNBQFBNSA-N	-1	0	224.216	0.256	40	30		BCEBRM
CS(=O)(=O)[C@@H]1CC[C@@](C#N)(C(=O)[O-])C1	ZINC000217933907	175434438	/nfs/dbraw/zinc/43/44/38/175434438.db2.gz	VGWBIQMRZKFMRB-HTRCEHHLSA-N	-1	0	217.246	0.178	40	30		BCEBRM
C#CCn1cc(C(=O)[O-])c(OC)cc1=O	ZINC000231565243	343794314	/nfs/dbraw/zinc/79/43/14/343794314.db2.gz	VYOSYBWSQJIVAB-UHFFFAOYSA-N	-1	0	207.185	0.188	40	30		BCEBRM
N#CCC(=O)N1CCC(CC(=O)[O-])CC1	ZINC000409422349	343813363	/nfs/dbraw/zinc/81/33/63/343813363.db2.gz	CTQMYSHSUJKWCN-UHFFFAOYSA-N	-1	0	210.233	0.613	40	30		BCEBRM
O=C([O-])c1ccnc(C#CCCCO)c1	ZINC000585145006	343880402	/nfs/dbraw/zinc/88/04/02/343880402.db2.gz	RVFJAJDNDGRYAY-UHFFFAOYSA-N	-1	0	205.213	0.904	40	30		BCEBRM
C#CCn1[n-]c(-c2cnccn2)cc1=O	ZINC000409441499	343859459	/nfs/dbraw/zinc/85/94/59/343859459.db2.gz	YTIAQRAPWAIVMB-UHFFFAOYSA-N	-1	0	200.201	0.679	40	30		BCEBRM
COC(=O)C#Cc1csc(C(=O)[O-])c1	ZINC000585143569	344177260	/nfs/dbraw/zinc/17/72/60/344177260.db2.gz	CDHADCVDCZZXIP-UHFFFAOYSA-N	-1	0	210.210	0.971	40	30		BCEBRM
N#Cc1cn(Cc2cccnc2)c(=O)[n-]c1=O	ZINC000071783654	344424844	/nfs/dbraw/zinc/42/48/44/344424844.db2.gz	IXYWLYYEGBXNIW-UHFFFAOYSA-N	-1	0	228.211	0.264	40	30		BCEBRM
CC(C)=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1	ZINC000005480788	346239315	/nfs/dbraw/zinc/23/93/15/346239315.db2.gz	GABOZTDUCYEUJD-YFKPBYRVSA-N	-1	0	229.261	0.445	40	30		BCEBRM
O=C([O-])[C@H]1C=CC[C@H]2C(=O)C=CC(=O)[C@H]21	ZINC000004722340	346607668	/nfs/dbraw/zinc/60/76/68/346607668.db2.gz	HMHYLJXNGHJBJD-MHYGZLNHSA-N	-1	0	206.197	0.588	40	30		BCEBRM
C#CCn1nnc2cc(C(=O)[O-])ccc21	ZINC000077019776	187534655	/nfs/dbraw/zinc/53/46/55/187534655.db2.gz	SIERIFFDSVLADT-UHFFFAOYSA-N	-1	0	201.185	0.763	40	30		BCEBRM
C=CCn1c(C)nnc1SCC(=O)[O-]	ZINC000004294298	187537100	/nfs/dbraw/zinc/53/71/00/187537100.db2.gz	JFZZJMHRPVJQPH-UHFFFAOYSA-N	-1	0	213.262	0.949	40	30		BCEBRM
NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1[O-]	ZINC000006862844	181317051	/nfs/dbraw/zinc/31/70/51/181317051.db2.gz	OUSCMGSIMMBDLD-ONNFQVAWSA-N	-1	0	240.244	0.468	40	30		BCEBRM
CC(C)(S)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000003871785	384031545	/nfs/dbraw/zinc/03/15/45/384031545.db2.gz	VUAFHZCUKUDDBC-SCSAIBSYSA-N	-1	0	223.319	0.194	40	30	in-man	BCEBRM
Nn1cnnc1N=NCc1ccccc1C(=O)[O-]	ZINC000016449067	384455848	/nfs/dbraw/zinc/45/58/48/384455848.db2.gz	MJZNJVCIUZZBNS-LFYBBSHMSA-N	-1	0	246.230	0.136	40	30		BCEBRM
O=C(/C=C/c1ccccc1)C/C(=N/[O-])C(=O)NO	ZINC000016941494	384472332	/nfs/dbraw/zinc/47/23/32/384472332.db2.gz	CPDQYBLQNONGSD-UJSHDLROSA-N	-1	0	248.238	0.995	40	30		BCEBRM
O=C([O-])/C(Cc1n[nH]nc1-c1ccccc1)=N/O	ZINC000016921367	384473132	/nfs/dbraw/zinc/47/31/32/384473132.db2.gz	FDTSMSLETVPFQT-NTEUORMPSA-N	-1	0	246.226	0.929	40	30		BCEBRM
O=c1[n-]cc(Br)cc1[N+](=O)[O-]	ZINC000170621758	385433188	/nfs/dbraw/zinc/43/31/88/385433188.db2.gz	PYNQLEYNLJNLMB-SCSAIBSYSA-N	-1	0	218.994	0.522	40	30		BCEBRM
CCOC(=O)/C(Cc1cnccn1)=N\[O-]	ZINC000017355312	170182270	/nfs/dbraw/zinc/18/22/70/170182270.db2.gz	UTEGWYBRUCAODM-WQLSENKSSA-N	-1	0	209.205	0.412	40	30		BCEBRM
COc1cc([C@H](C#N)S(=O)(=O)[O-])ccc1O	ZINC000001722334	175015511	/nfs/dbraw/zinc/01/55/11/175015511.db2.gz	FUWIRTHEKLEREX-VIFPVBQESA-N	-1	0	243.240	0.853	40	30		BCEBRM
O=C([O-])CCNC1=CC(=O)C(=O)c2ccccc21	ZINC000104826389	527592811	/nfs/dbraw/zinc/59/28/11/527592811.db2.gz	XDYLDOKHXVNXSF-UHFFFAOYSA-N	-1	0	245.234	0.857	40	30		BCEBRM
C=CC(=O)N(C(=O)C=C)[C@@H](CS)C(=O)[O-]	ZINC000006022201	342772679	/nfs/dbraw/zinc/77/26/79/342772679.db2.gz	FWPUEBCDYXMXHW-LURJTMIESA-N	-1	0	229.257	0.097	40	30		BCEBRM
O=c1[nH]c2ncccc2c([O-])c1/C=N\O	ZINC000006188232	342774775	/nfs/dbraw/zinc/77/47/75/342774775.db2.gz	KJECJXGPQKZWJO-WCIBSUBMSA-N	-1	0	205.173	0.437	40	30		BCEBRM
N#Cc1cn(-c2ccncc2)c(=O)[n-]c1=O	ZINC000259945123	259326712	/nfs/dbraw/zinc/32/67/12/259326712.db2.gz	GFYSOXOPPMQYDL-UHFFFAOYSA-N	-1	0	214.184	0.205	40	30		BCEBRM
CCOc1cc(CN=Nc2nnn[n-]2)ccc1O	ZINC000013633653	346962990	/nfs/dbraw/zinc/96/29/90/346962990.db2.gz	FWHYAJNAJBIXSB-IZZDOVSWSA-N	-1	0	248.246	0.750	40	30		BCEBRM
C#CCn1cc(C(=O)[O-])c(-c2cnccn2)n1	ZINC000409437087	343842258	/nfs/dbraw/zinc/84/22/58/343842258.db2.gz	DJAWMDIZZYJCCU-UHFFFAOYSA-N	-1	0	228.211	0.672	40	30		BCEBRM
C#CCn1nc2c(c1CC(=O)[O-])COCC2	ZINC000409437516	343843794	/nfs/dbraw/zinc/84/37/94/343843794.db2.gz	HLURDDOCYKGFBT-UHFFFAOYSA-N	-1	0	220.228	0.216	40	30		BCEBRM
CCOC(=O)C#Cc1cc(C(=O)[O-])ccn1	ZINC000585144016	343878698	/nfs/dbraw/zinc/87/86/98/343878698.db2.gz	ZMXBNBAECPJUFG-UHFFFAOYSA-N	-1	0	219.196	0.694	40	30		BCEBRM
C#CCn1nc(-c2cnccn2)cc1C(=O)[O-]	ZINC000409444031	343863749	/nfs/dbraw/zinc/86/37/49/343863749.db2.gz	ZAWWTMFNQIHCNF-UHFFFAOYSA-N	-1	0	228.211	0.672	40	30		BCEBRM
CS(=O)(=O)[N-]C(=O)Cc1ccc(N)cc1	ZINC000034620569	344081064	/nfs/dbraw/zinc/08/10/64/344081064.db2.gz	LHUFLXGLSKTRPX-UHFFFAOYSA-N	-1	0	228.273	0.727	40	30		BCEBRM
N#Cc1cn(CC(=O)[O-])nc1-c1ccncc1	ZINC000409439148	344463330	/nfs/dbraw/zinc/46/33/30/344463330.db2.gz	NWAFZADDLMKFLQ-UHFFFAOYSA-N	-1	0	228.211	0.901	40	30		BCEBRM
C#C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000242728134	345162435	/nfs/dbraw/zinc/16/24/35/345162435.db2.gz	YUUGMKJVMRILGT-RDDDGLTNSA-N	-1	0	225.244	0.988	40	30		BCEBRM
Cc1ccc2oc(=O)c(C=O)c([O-])c2c1	ZINC000034300884	350263389	/nfs/dbraw/zinc/26/33/89/350263389.db2.gz	LNFCTMOYYANVEO-QMMMGPOBSA-N	-1	0	204.181	0.912	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@@H]1c1ccccc1	ZINC000018209815	188106714	/nfs/dbraw/zinc/10/67/14/188106714.db2.gz	OQZXKNZMZLJHFL-DTWKUNHWSA-N	-1	0	231.280	0.872	40	30		BCEBRM
NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]	ZINC000004465078	181318668	/nfs/dbraw/zinc/31/86/68/181318668.db2.gz	MJMFGGYKUSTJSO-WMZJFQQLSA-N	-1	0	240.244	0.468	40	30		BCEBRM
N#Cc1cn(CC(=O)[O-])nc1-c1cnccn1	ZINC000409441750	369978514	/nfs/dbraw/zinc/97/85/14/369978514.db2.gz	ZWSYBJUCNWNQDJ-UHFFFAOYSA-N	-1	0	229.199	0.296	40	30		BCEBRM
N#Cc1cn(CC(=O)[O-])nc1-c1cccnc1	ZINC000409439511	369977016	/nfs/dbraw/zinc/97/70/16/369977016.db2.gz	PMKSEEDQSLHVOX-UHFFFAOYSA-N	-1	0	228.211	0.901	40	30		BCEBRM
CS(=O)(=O)O[C@H]1CC[C@H]2CC[C@]1(C(=O)[O-])C2	ZINC000005080671	384097401	/nfs/dbraw/zinc/09/74/01/384097401.db2.gz	UNYVDBIVNAVQOX-NRPADANISA-N	-1	0	248.300	0.996	40	30		BCEBRM
Cc1ccc(S(=O)(=O)N/N=C\C(=O)[O-])cc1	ZINC000005084911	384098146	/nfs/dbraw/zinc/09/81/46/384098146.db2.gz	TUYHVIQNWSSXND-POHAHGRESA-N	-1	0	242.256	0.344	40	30		BCEBRM
N#CC(=NNc1ccccc1C(=O)[O-])C(N)=O	ZINC000012671360	384332334	/nfs/dbraw/zinc/33/23/34/384332334.db2.gz	UNDKEVCLMKXDGZ-RFHJULCJSA-N	-1	0	232.199	0.846	40	30	in-vitro	BCEBRM
O=C(/C(=N/[O-])c1c[n+]([O-])on1)c1ccccc1	ZINC000104375437	384823575	/nfs/dbraw/zinc/82/35/75/384823575.db2.gz	YPUSGNPKSIAPMX-PKNBQFBNSA-N	-1	0	233.183	0.369	40	30		BCEBRM
CC(=O)OCCn1c([O-])cc(C)c(C#N)c1=O	ZINC000005488504	385128440	/nfs/dbraw/zinc/12/84/40/385128440.db2.gz	CCQGDCXUHPWDPG-UHFFFAOYSA-N	-1	0	236.227	0.297	40	30		BCEBRM
[O-]/N=C1/CCn2c1nnc2C(F)(F)F	ZINC000096509904	385247257	/nfs/dbraw/zinc/24/72/57/385247257.db2.gz	BMUVVQCETVSQLS-BASWHVEKSA-N	-1	0	206.127	0.879	40	30		BCEBRM
CC(C)(C)/C(=N\[O-])[C@@H](CO)S(C)(=O)=O	ZINC000096524663	385274509	/nfs/dbraw/zinc/27/45/09/385274509.db2.gz	BCTWKIRYJTYNNJ-JKUJOVPDSA-N	-1	0	223.294	0.268	40	30		BCEBRM
C=C1C[C@@H](S(C)(=O)=O)C[C@H]1C(=O)[O-]	ZINC000096532561	385284819	/nfs/dbraw/zinc/28/48/19/385284819.db2.gz	NWAKWTWWBVHCQH-RNFRBKRXSA-N	-1	0	204.247	0.450	40	30		BCEBRM
O=c1[n-]cc(Br)cc1[N+](=O)[O-]	ZINC000170621757	385433027	/nfs/dbraw/zinc/43/30/27/385433027.db2.gz	PYNQLEYNLJNLMB-BYPYZUCNSA-N	-1	0	218.994	0.522	40	30		BCEBRM
C=CCOC(=O)N[C@H](CCC(=O)OC)C(=O)[O-]	ZINC000001747800	386648424	/nfs/dbraw/zinc/64/84/24/386648424.db2.gz	AZMSKPBAOSDWSO-SSDOTTSWSA-N	-1	0	245.231	0.305	40	30		BCEBRM
CC(C)(C)OC(=O)Nc1c[nH]nc1C(=O)[O-]	ZINC000329023072	386888307	/nfs/dbraw/zinc/88/83/07/386888307.db2.gz	OSCAJIMZYIKIJC-RXMQYKEDSA-N	-1	0	227.220	0.609	40	30		BCEBRM
CS(=O)(=O)[C@@H]1CC[C@](C#N)(C(=O)[O-])C1	ZINC000217934046	388383641	/nfs/dbraw/zinc/38/36/41/388383641.db2.gz	VGWBIQMRZKFMRB-SVRRBLITSA-N	-1	0	217.246	0.178	40	30		BCEBRM
CCS(=O)(=O)[C@H]1CC[C@](C#N)(C(=O)[O-])C1	ZINC000217944566	388384303	/nfs/dbraw/zinc/38/43/03/388384303.db2.gz	FONFITSLJBFGND-CBAPKCEASA-N	-1	0	231.273	0.568	40	30		BCEBRM
CC(=O)ON=C(C(=O)[O-])c1csc(N)n1	ZINC000255991598	135098907	/nfs/dbraw/zinc/09/89/07/135098907.db2.gz	OBRMMFBYPFFKFA-UHFFFAOYSA-N	-1	0	229.217	0.077	40	30		BCEBRM
Cc1ccc(N2[N-]C(=O)/C(=N/O)C2=O)cc1C	ZINC000005730609	397870077	/nfs/dbraw/zinc/87/00/77/397870077.db2.gz	XBGSGOXLJPNEND-LCYFTJDESA-N	-1	0	233.227	0.511	40	30		BCEBRM
C[C@H]1C[C@](C)(C(=O)[O-])C/C1=N\NC(N)=S	ZINC000217892883	177386761	/nfs/dbraw/zinc/38/67/61/177386761.db2.gz	DFTBNHNPRXBYBL-WMUTWEKKSA-N	-1	0	229.305	0.696	40	30		BCEBRM
CON=C(C(=O)[O-])c1csc(NC=O)n1	ZINC000254398362	523304061	/nfs/dbraw/zinc/30/40/61/523304061.db2.gz	NRRJNSWNWIDHOX-UHFFFAOYSA-N	-1	0	229.217	0.147	40	30		BCEBRM
COc1cc(/C=N/O)ccc1OCC(=O)[O-]	ZINC000013747053	342871191	/nfs/dbraw/zinc/87/11/91/342871191.db2.gz	GUGOLAZVXAGPNR-VZUCSPMQSA-N	-1	0	225.200	0.967	40	30		BCEBRM
CCOC(=O)C#Cc1ccc(C(=O)[O-])cn1	ZINC000585143556	343878053	/nfs/dbraw/zinc/87/80/53/343878053.db2.gz	BZRPEZAZRHEQBW-UHFFFAOYSA-N	-1	0	219.196	0.694	40	30		BCEBRM
O=C([O-])/C(Cc1n[nH]nc1-c1ccccc1)=N\O	ZINC000004879765	187411541	/nfs/dbraw/zinc/41/15/41/187411541.db2.gz	FDTSMSLETVPFQT-ZROIWOOFSA-N	-1	0	246.226	0.929	40	30		BCEBRM
COc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1	ZINC000604219976	350090921	/nfs/dbraw/zinc/09/09/21/350090921.db2.gz	RNRMWAYSVHETOX-QMMMGPOBSA-N	-1	0	237.167	0.442	40	30		BCEBRM
NC1=C(C(=O)[O-])C(=O)C2(CCCCC2)N1	ZINC000040546711	350375790	/nfs/dbraw/zinc/37/57/90/350375790.db2.gz	MPMVVAKRWSPBQE-UHFFFAOYSA-N	-1	0	210.233	0.117	40	30		BCEBRM
C#CCn1nc2c(c1CC(=O)[O-])CCC2	ZINC000409437254	350480444	/nfs/dbraw/zinc/48/04/44/350480444.db2.gz	FHVCGIHNQGDWTI-UHFFFAOYSA-N	-1	0	204.229	0.632	40	30		BCEBRM
O=C1c2c(O)ccc(O)c2C(=O)C(O)=C1[O-]	ZINC000005816898	187759267	/nfs/dbraw/zinc/75/92/67/187759267.db2.gz	MECWRBUQZSSVHC-UHFFFAOYSA-N	-1	0	222.152	0.804	40	30	in-vitro	BCEBRM
N#CCn1nc2ccc(C(=O)[O-])cc2n1	ZINC000107838354	181052184	/nfs/dbraw/zinc/05/21/84/181052184.db2.gz	FJXBPHIGWRVGBP-UHFFFAOYSA-N	-1	0	202.173	0.653	40	30		BCEBRM
N#CC1=C([O-])NC(=S)N[C@H]1c1ccco1	ZINC000017124978	181067741	/nfs/dbraw/zinc/06/77/41/181067741.db2.gz	GSWPIGZIDIXRMA-IYSWYEEDSA-N	-1	0	221.241	0.465	40	30		BCEBRM
N#Cc1cn(CC(=O)[O-])nc1Br	ZINC000218307292	181161865	/nfs/dbraw/zinc/16/18/65/181161865.db2.gz	GDJGXZZYODNALN-UHFFFAOYSA-N	-1	0	230.021	0.602	40	30		BCEBRM
NC(=S)N/N=C(\C(=O)[O-])c1ccccc1	ZINC000011991069	181317664	/nfs/dbraw/zinc/31/76/64/181317664.db2.gz	VSHYBJSEEHYYNF-XFFZJAGNSA-N	-1	0	223.257	0.309	40	30		BCEBRM
NC(=S)N/N=C1\C[C@@H]2CC[C@H]1[C@@H]2C(=O)[O-]	ZINC000217898664	181318683	/nfs/dbraw/zinc/31/86/83/181318683.db2.gz	DTAKHULUYVXTBT-KGWJEPTMSA-N	-1	0	227.289	0.306	40	30		BCEBRM
O=C([O-])/C=N\NS(=O)(=O)c1ccccc1	ZINC000017059511	182414641	/nfs/dbraw/zinc/41/46/41/182414641.db2.gz	RCQAMFWVAJUBGD-TWGQIWQCSA-N	-1	0	228.229	0.035	40	30		BCEBRM
Cc1cccc(N=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000001682469	383923711	/nfs/dbraw/zinc/92/37/11/383923711.db2.gz	LWVKASFDHKKJJA-UHFFFAOYSA-N	-1	0	231.211	0.434	40	30		BCEBRM
O=C(/C=C\c1ccccc1)C/C(=N\[O-])C(=O)NO	ZINC000017142031	384482292	/nfs/dbraw/zinc/48/22/92/384482292.db2.gz	CPDQYBLQNONGSD-JOQAGRFJSA-N	-1	0	248.238	0.995	40	30		BCEBRM
C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	ZINC000003872987	384509144	/nfs/dbraw/zinc/50/91/44/384509144.db2.gz	VLSMHEGGTFMBBZ-BHNWBGBOSA-N	-1	0	213.233	0.326	40	30	biogenic,world	BCEBRM
Cn1cc(Br)c(/C=N\[O-])n1	ZINC000098211610	384605415	/nfs/dbraw/zinc/60/54/15/384605415.db2.gz	FDFKQLHHHNRNCN-UQCOIBPSSA-N	-1	0	204.027	0.991	40	30		BCEBRM
O=C(/C=N\[O-])Nc1ccc([N+](=O)[O-])cc1	ZINC000100469343	384642802	/nfs/dbraw/zinc/64/28/02/384642802.db2.gz	LULLDSAESQNSDI-UITAMQMPSA-N	-1	0	209.161	0.993	40	30		BCEBRM
CC(=O)/C(=N/[O-])C(=O)NCCc1ccccc1	ZINC000104286930	384818719	/nfs/dbraw/zinc/81/87/19/384818719.db2.gz	BRVWAGGLVUOFGZ-KAMYIIQDSA-N	-1	0	234.255	0.765	40	30		BCEBRM
O=C1[N-]OC[C@@H]1/N=C/c1cc(Cl)ccc1O	ZINC000104372132	384825004	/nfs/dbraw/zinc/82/50/04/384825004.db2.gz	YVMIWVMSVCDFEX-RBSUDNFPSA-N	-1	0	240.646	0.895	40	30		BCEBRM
CC(=N/O)/C(=N\O)C(=N\[O-])/C(C)=N\O	ZINC000103768494	384785463	/nfs/dbraw/zinc/78/54/63/384785463.db2.gz	OXXDUKPWJDYWIP-SAWQFKBRSA-N	-1	0	202.170	0.347	40	30		BCEBRM
CCS(=O)(=O)[C@H](CO)/C(=N\[O-])C(C)(C)C	ZINC000096524704	385275193	/nfs/dbraw/zinc/27/51/93/385275193.db2.gz	UPAYLKYSSNPEBL-PLVWVKTPSA-N	-1	0	237.321	0.658	40	30		BCEBRM
C#CCOC(=O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	ZINC000002274450	166194943	/nfs/dbraw/zinc/19/49/43/166194943.db2.gz	MVLXYYBXGPWHBX-SGIHWFKDSA-N	-1	0	220.224	0.686	40	30		BCEBRM
CCOC(=O)/C(Cc1ccncn1)=N\[O-]	ZINC000017355310	170182339	/nfs/dbraw/zinc/18/23/39/170182339.db2.gz	DTOCWZKRROVNGQ-WQLSENKSSA-N	-1	0	209.205	0.412	40	30		BCEBRM
O=c1[n-]c(=O)c(NN=Cc2ccc(F)cc2)n[nH]1	ZINC000006423809	411685609	/nfs/dbraw/zinc/68/56/09/411685609.db2.gz	UHPYFMANGCEENB-LFYBBSHMSA-N	-1	0	249.205	0.456	40	30		BCEBRM
COC(=O)C#Cc1cc(C(=O)[O-])ccn1	ZINC000585143988	491126425	/nfs/dbraw/zinc/12/64/25/491126425.db2.gz	XFIGPHXUONTRGA-UHFFFAOYSA-N	-1	0	205.169	0.304	40	30		BCEBRM
N#CC1CCN(c2cc(C(=O)[O-])ncn2)CC1	ZINC000207808912	398144448	/nfs/dbraw/zinc/14/44/48/398144448.db2.gz	WHOINNMIHOQDPL-UHFFFAOYSA-N	-1	0	232.243	0.915	40	30		BCEBRM
Cc1ccc(-n2nc(C#N)c(=O)[n-]c2=O)cc1	ZINC000005530140	178347129	/nfs/dbraw/zinc/34/71/29/178347129.db2.gz	JYNKITHGBVTUKX-UHFFFAOYSA-N	-1	0	228.211	0.101	40	30		BCEBRM
O=C([O-])[C@@H]1C=CC[C@@H]2[C@H]1C(=O)C=C[C@H]2O	ZINC000001684552	342709022	/nfs/dbraw/zinc/70/90/22/342709022.db2.gz	IZTKKSDDRFMLJJ-OKJYPTKPSA-N	-1	0	208.213	0.379	40	30		BCEBRM
O=C([O-])[C@@H]1C=CC[C@H]2[C@H](O)C=CC(=O)[C@H]12	ZINC000004722330	342751287	/nfs/dbraw/zinc/75/12/87/342751287.db2.gz	IZTKKSDDRFMLJJ-WHQQTDPMSA-N	-1	0	208.213	0.379	40	30		BCEBRM
CCOC(=O)C#Cc1ncccc1C(=O)[O-]	ZINC000585143943	398283456	/nfs/dbraw/zinc/28/34/56/398283456.db2.gz	VBPWIAFEUSKCGT-UHFFFAOYSA-N	-1	0	219.196	0.694	40	30		BCEBRM
N/C(=N/[O-])C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000012375640	342850449	/nfs/dbraw/zinc/85/04/49/342850449.db2.gz	GLLGBOJMGNRKMS-UHFFFAOYSA-N	-1	0	224.176	0.280	40	30		BCEBRM
O=C([O-])c1ccc(C#CCCCO)nc1	ZINC000585144913	343880120	/nfs/dbraw/zinc/88/01/20/343880120.db2.gz	NESZFWOIJXJFJA-UHFFFAOYSA-N	-1	0	205.213	0.904	40	30		BCEBRM
O=C([O-])c1cncc(C#CCN2CCCC2=O)c1	ZINC000585145372	343880481	/nfs/dbraw/zinc/88/04/81/343880481.db2.gz	PMEQPTHNTSZRGD-UHFFFAOYSA-N	-1	0	244.250	0.754	40	30		BCEBRM
CSCCn1cc(C#N)c(=O)[n-]c1=O	ZINC000086887588	344224457	/nfs/dbraw/zinc/22/44/57/344224457.db2.gz	LGSKBYIYFNJMCY-UHFFFAOYSA-N	-1	0	211.246	0.184	40	30		BCEBRM
N#CCn1nnc2ccc(C(=O)[O-])cc21	ZINC000218255250	181052641	/nfs/dbraw/zinc/05/26/41/181052641.db2.gz	KMAAZYXULDODIH-UHFFFAOYSA-N	-1	0	202.173	0.653	40	30		BCEBRM
N#Cc1[n-]c(=O)n(-c2ccc([N+](=O)[O-])cc2)c1N	ZINC000001638898	181072094	/nfs/dbraw/zinc/07/20/94/181072094.db2.gz	YSYCGKUUVXCBME-UHFFFAOYSA-N	-1	0	245.198	0.528	40	30		BCEBRM
N#Cc1cccc(N2C[C@@H](C(=O)[O-])OC2=O)c1	ZINC000084514401	181138699	/nfs/dbraw/zinc/13/86/99/181138699.db2.gz	ZBGYZIUFACADKW-VIFPVBQESA-N	-1	0	232.195	0.968	40	30		BCEBRM
COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)[O-]	ZINC000005103528	358420070	/nfs/dbraw/zinc/42/00/70/358420070.db2.gz	MQFAJBBHEYTHKF-BIIVOSGPSA-N	-1	0	242.227	0.368	40	30	endogenous,in-man	BCEBRM
NC(=S)N/N=C/C(=O)c1ccccc1[O-]	ZINC000006513775	181317957	/nfs/dbraw/zinc/31/79/57/181317957.db2.gz	FFNNNWCLKJACJF-VZUCSPMQSA-N	-1	0	223.257	0.394	40	30		BCEBRM
NC(=S)N/N=C\C(=O)c1ccccc1[O-]	ZINC000104192964	181318347	/nfs/dbraw/zinc/31/83/47/181318347.db2.gz	FFNNNWCLKJACJF-WZUFQYTHSA-N	-1	0	223.257	0.394	40	30		BCEBRM
O=C(/C=C\c1ccccc1)C/C(=N/[O-])C(=O)NO	ZINC000005485949	181849458	/nfs/dbraw/zinc/84/94/58/181849458.db2.gz	CPDQYBLQNONGSD-FICPNTFISA-N	-1	0	248.238	0.995	40	30		BCEBRM
C#C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000242728135	372283857	/nfs/dbraw/zinc/28/38/57/372283857.db2.gz	YUUGMKJVMRILGT-WRWORJQWSA-N	-1	0	225.244	0.988	40	30		BCEBRM
O=C([O-])[C@@H]1CCCN1C(=O)CCS	ZINC000003814167	182511526	/nfs/dbraw/zinc/51/15/26/182511526.db2.gz	HYIXVZHJZDSDBA-LURJTMIESA-N	-1	0	203.263	0.382	40	30		BCEBRM
O=C1c2ccccc2S(=O)(=O)/C1=N\[O-]	ZINC000104281481	384818667	/nfs/dbraw/zinc/81/86/67/384818667.db2.gz	PMUIOXSTYQCLRU-HJWRWDBZSA-N	-1	0	211.198	0.444	40	30		BCEBRM
CCn1cc(C#Cc2cnn(C)c2)c(C(=O)[O-])n1	ZINC000096525710	385276738	/nfs/dbraw/zinc/27/67/38/385276738.db2.gz	GZOBMNSKOUDRJK-UHFFFAOYSA-N	-1	0	244.254	0.735	40	30		BCEBRM
C=C1C[C@H](S(=O)(=O)CC)C[C@@H]1C(=O)[O-]	ZINC000096532568	385284474	/nfs/dbraw/zinc/28/44/74/385284474.db2.gz	UJVOPAZONUQUMA-YUMQZZPRSA-N	-1	0	218.274	0.841	40	30		BCEBRM
c1ccc(CCN=Nc2nnn[n-]2)cc1	ZINC000006884978	385858822	/nfs/dbraw/zinc/85/88/22/385858822.db2.gz	XOCIFSIIHSNIHA-JXMROGBWSA-N	-1	0	202.221	0.840	40	30		BCEBRM
Cn1ncc(Br)c1C#CC(=O)[O-]	ZINC000072209913	387123487	/nfs/dbraw/zinc/12/34/87/387123487.db2.gz	WVHOOQOSPZVFFI-UHFFFAOYSA-N	-1	0	229.033	0.619	40	30		BCEBRM
O=C([O-])C=NN=c1[nH]c2ccccc2[nH]1	ZINC000001647476	388432489	/nfs/dbraw/zinc/43/24/89/388432489.db2.gz	YIDCVQZEQVYQOL-BJMVGYQFSA-N	-1	0	204.189	0.467	40	30		BCEBRM
Cc1c(C#N)c(=O)[n-]c(=O)n1-c1ccccc1	ZINC000095635109	388782270	/nfs/dbraw/zinc/78/22/70/388782270.db2.gz	IPISLRSVCCELHW-UHFFFAOYSA-N	-1	0	227.223	0.706	40	30		BCEBRM
COc1c(N)cc(C#N)cc1CC(=O)[O-]	ZINC000225723819	388842762	/nfs/dbraw/zinc/84/27/62/388842762.db2.gz	OFTUVUNGNLYHIZ-UHFFFAOYSA-N	-1	0	206.201	0.776	40	30		BCEBRM
Cn1c(=O)c(C=O)c([O-])c2ccccc21	ZINC000038167388	132346144	/nfs/dbraw/zinc/34/61/44/132346144.db2.gz	VRNAULAJSXAUEP-MRVPVSSYSA-N	-1	0	203.197	0.661	40	30		BCEBRM
C=CCNC(=O)c1cncc(C(=O)[O-])c1	ZINC000001700395	166395526	/nfs/dbraw/zinc/39/55/26/166395526.db2.gz	ILDMEEXTNXGABW-UHFFFAOYSA-N	-1	0	206.201	0.696	40	30		BCEBRM
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)[O-]	ZINC000015423868	167882197	/nfs/dbraw/zinc/88/21/97/167882197.db2.gz	AETMODNNPAXQNX-ZCFIWIBFSA-N	-1	0	237.255	0.850	40	30		BCEBRM
CCOC(=O)/C(Cc1ccnnc1)=N/[O-]	ZINC000017355311	170182757	/nfs/dbraw/zinc/18/27/57/170182757.db2.gz	XRWKXCQPDREKFI-XYOKQWHBSA-N	-1	0	209.205	0.412	40	30		BCEBRM
CCS(=O)(=O)[C@H]1CC[C@@](C#N)(C(=O)[O-])C1	ZINC000217944399	170623042	/nfs/dbraw/zinc/62/30/42/170623042.db2.gz	FONFITSLJBFGND-IONNQARKSA-N	-1	0	231.273	0.568	40	30		BCEBRM
C[C@H]1C[C@@](C)(C(=O)[O-])C/C1=N\NC(N)=S	ZINC000217893024	177352700	/nfs/dbraw/zinc/35/27/00/177352700.db2.gz	DFTBNHNPRXBYBL-RXTFOOAKSA-N	-1	0	229.305	0.696	40	30		BCEBRM
CC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)[O-]	ZINC000002567660	526843107	/nfs/dbraw/zinc/84/31/07/526843107.db2.gz	RHWBMXJTGJAWTL-NSHDSACASA-N	-1	0	232.239	0.690	40	30		BCEBRM
O=C([O-])CCOCCOCCOCCS	ZINC000096503505	527592732	/nfs/dbraw/zinc/59/27/32/527592732.db2.gz	HWTXXNAQBWZFHL-UHFFFAOYSA-N	-1	0	238.305	0.441	40	30		BCEBRM
Cn1c([O-])c(C#N)c(-c2ccccc2)nc1=O	ZINC000000038063	398145781	/nfs/dbraw/zinc/14/57/81/398145781.db2.gz	DIQUBHNQAPNQSW-UHFFFAOYSA-N	-1	0	227.223	0.612	40	30		BCEBRM
COc1ccccc1NC(=O)/C(C#N)=N/[O-]	ZINC000001410212	342700423	/nfs/dbraw/zinc/70/04/23/342700423.db2.gz	RVMXVJZUPFZFMM-MDWZMJQESA-N	-1	0	219.200	0.987	40	30		BCEBRM
CC(N=Nc1ccc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000017302374	342923238	/nfs/dbraw/zinc/92/32/38/342923238.db2.gz	AOGROXABCXDWBJ-BJMVGYQFSA-N	-1	0	224.176	0.862	40	30		BCEBRM
C#CCn1nc2c(c1CC(=O)[O-])CSCC2	ZINC000409440507	343852287	/nfs/dbraw/zinc/85/22/87/343852287.db2.gz	UEMNPDVIWLJCGE-UHFFFAOYSA-N	-1	0	236.296	0.933	40	30		BCEBRM
O=C(/C=C1/NC(=O)[N-]C1=O)c1ccccc1	ZINC000100476475	188158602	/nfs/dbraw/zinc/15/86/02/188158602.db2.gz	IMXWGAFZMLWZSH-SOFGYWHQSA-N	-1	0	216.196	0.593	40	30		BCEBRM
CC(=O)OCC#CCCCS(=O)(=O)[O-]	ZINC000005378696	188224932	/nfs/dbraw/zinc/22/49/32/188224932.db2.gz	GAOQBYVYHVPMLI-UHFFFAOYSA-N	-1	0	220.246	0.221	40	30		BCEBRM
N#Cc1cn([C@H]2CCCC[C@@H]2O)c(=O)[n-]c1=O	ZINC000094343014	371209579	/nfs/dbraw/zinc/20/95/79/371209579.db2.gz	FOPMPJKNCBKXJZ-IUCAKERBSA-N	-1	0	235.243	0.297	40	30		BCEBRM
C=CC(=O)N(C(=O)C=C)[C@H](CS)C(=O)[O-]	ZINC000004522276	384064712	/nfs/dbraw/zinc/06/47/12/384064712.db2.gz	FWPUEBCDYXMXHW-ZCFIWIBFSA-N	-1	0	229.257	0.097	40	30		BCEBRM
Cn1c(=O)c(C=O)c([O-])c2ccccc21	ZINC000100931184	384659414	/nfs/dbraw/zinc/65/94/14/384659414.db2.gz	VRNAULAJSXAUEP-QMMMGPOBSA-N	-1	0	203.197	0.661	40	30		BCEBRM
CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])C1CC1	ZINC000096524707	385274289	/nfs/dbraw/zinc/27/42/89/385274289.db2.gz	LGCODGDQHGMGGB-MXMZYCHESA-N	-1	0	221.278	0.022	40	30		BCEBRM
CC(=O)[N-]S(=O)(=O)c1ccsc1CO	ZINC000030822997	398000330	/nfs/dbraw/zinc/00/03/30/398000330.db2.gz	YVKFPLFKOGMORN-UHFFFAOYSA-N	-1	0	235.286	0.906	40	30		BCEBRM
C#CCOC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-]	ZINC000035366103	166194842	/nfs/dbraw/zinc/19/48/42/166194842.db2.gz	MVLXYYBXGPWHBX-KATARQTJSA-N	-1	0	220.224	0.686	40	30		BCEBRM
COc1cccc(CN=Nc2nnn[n-]2)c1O	ZINC000005361685	175241398	/nfs/dbraw/zinc/24/13/98/175241398.db2.gz	CPUMUPXXOVLWTJ-BJMVGYQFSA-N	-1	0	234.219	0.360	40	30		BCEBRM
CSc1c(C#N)c(N)[n-]c(=O)c1C#N	ZINC000006411725	175571634	/nfs/dbraw/zinc/57/16/34/175571634.db2.gz	KNLGXJJYOUMIQO-UHFFFAOYSA-N	-1	0	206.230	0.422	40	30		BCEBRM
C[P@](=O)(NN=CC(=O)[O-])c1ccccc1	ZINC000301054504	525359671	/nfs/dbraw/zinc/35/96/71/525359671.db2.gz	WVZGIZIOVGJHLH-OAHLLOKOSA-N	-1	0	226.172	0.880	40	30		BCEBRM