smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccc(F)c(F)c1	ZINC000189871072	432098317	/nfs/dbraw/zinc/09/83/17/432098317.db2.gz	WMJOAKFVXJJLMJ-SECBINFHSA-N	-1	1	302.280	3.033	10	30		DGEEMM
C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1cccc(Cl)c1	ZINC000189860021	432099127	/nfs/dbraw/zinc/09/91/27/432099127.db2.gz	SAVNKPBKGNNGIA-SNVBAGLBSA-N	-1	1	300.745	3.408	10	30		DGEEMM
C=CCCCCC[N-]S(=O)(=O)c1ccc(Br)o1	ZINC000580962621	400349737	/nfs/dbraw/zinc/34/97/37/400349737.db2.gz	HOYSEHCPYKSTHI-UHFFFAOYSA-N	-1	1	322.224	3.067	10	30		DGEEMM
C=CCCSCC[N-]S(=O)(=O)c1c(F)cccc1Cl	ZINC000594815138	401172370	/nfs/dbraw/zinc/17/23/70/401172370.db2.gz	LMRZICBPTGMAHL-UHFFFAOYSA-N	-1	1	323.842	3.067	10	30		DGEEMM
C[C@@H](CO)C1=C([O-])c2ccc3c(c2C(=O)C1=O)CCCC3(C)C	ZINC000018083780	431614639	/nfs/dbraw/zinc/61/46/39/431614639.db2.gz	PKEGICXVZMKJPR-JTQLQIEISA-N	-1	1	314.381	3.120	10	30	biogenic	DGEEMM
Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc2cc[nH]c2c1	ZINC000193483572	432475215	/nfs/dbraw/zinc/47/52/15/432475215.db2.gz	GXZXUDKFPCFUFK-UHFFFAOYSA-N	-1	1	311.366	3.149	10	30		DGEEMM
CC(F)(F)c1cccc([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000188556353	432731911	/nfs/dbraw/zinc/73/19/11/432731911.db2.gz	YMVCYQTXGKYJJF-UHFFFAOYSA-N	-1	1	322.336	3.471	10	30		DGEEMM
C[C@@H](CNC(=O)c1ccc(C#N)c([O-])c1)c1ccc(F)cc1F	ZINC000188596361	432733554	/nfs/dbraw/zinc/73/35/54/432733554.db2.gz	VFHYFXXWIIMBAS-JTQLQIEISA-N	-1	1	316.307	3.076	10	30		DGEEMM
C=C(C)C[C@@H](C)C(=O)Nc1n[nH]c(-c2ccc([O-])c(Cl)c2)n1	ZINC000450696292	434348075	/nfs/dbraw/zinc/34/80/75/434348075.db2.gz	KWSMUIZGWDYJOD-SECBINFHSA-N	-1	1	320.780	3.372	10	30		DGEEMM
C=C(C)C[C@@H](C)C(=O)Nc1nc(-c2ccc([O-])c(Cl)c2)n[nH]1	ZINC000450696292	434348085	/nfs/dbraw/zinc/34/80/85/434348085.db2.gz	KWSMUIZGWDYJOD-SECBINFHSA-N	-1	1	320.780	3.372	10	30		DGEEMM
CCc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2F)s1	ZINC000135364372	312691921	/nfs/dbraw/zinc/69/19/21/312691921.db2.gz	ZRXCCOVEQOGDCW-UHFFFAOYSA-N	-1	1	310.375	3.122	10	30		DGEEMM
CC1(C)C[C@H](NC(=O)c2ccc(C#N)c([O-])c2)c2ccccc2O1	ZINC000188757781	527739744	/nfs/dbraw/zinc/73/97/44/527739744.db2.gz	PFRDEVQGDXCBRS-HNNXBMFYSA-N	-1	1	322.364	3.296	10	30		DGEEMM
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)c(OC)c1OC	ZINC000005998812	560204206	/nfs/dbraw/zinc/20/42/06/560204206.db2.gz	PSHNFUINYKNYTK-MDZDMXLPSA-N	-1	1	314.337	3.314	10	30	biogenic,in-vitro	DGEEMM
COc1ccc(/C=C/C(=O)c2c([O-])c(C)c(O)cc2OC)cc1	ZINC000106886788	432024764	/nfs/dbraw/zinc/02/47/64/432024764.db2.gz	OVJIHSNZSOFRQU-RMKNXTFCSA-N	-1	1	314.337	3.320	10	30	biogenic	DGEEMM
C=CCCC1(CNC(=O)C(=O)c2ccc([O-])cc2)CCCC1	ZINC000617418189	400385632	/nfs/dbraw/zinc/38/56/32/400385632.db2.gz	VSJIYOUIEVSHPN-UHFFFAOYSA-N	-1	1	301.386	3.218	10	30		DGEEMM
C[C@H]1CCN(C(=O)c2cc([O-])cc(C#N)c2)[C@H](c2ccco2)C1	ZINC000614300268	400873457	/nfs/dbraw/zinc/87/34/57/400873457.db2.gz	CBJBAGWBLNKECR-LRDDRELGSA-N	-1	1	310.353	3.470	10	30		DGEEMM
C=CC(C)(C)CCNC(=O)c1c(C)nc(C(C)(C)C)[n-]c1=O	ZINC000628315444	401574916	/nfs/dbraw/zinc/57/49/16/401574916.db2.gz	LQLBTTIDXJLKPA-UHFFFAOYSA-N	-1	1	305.422	3.120	10	30		DGEEMM
N#Cc1ccc(C(=O)N[C@H](c2ccco2)c2ccccc2)cc1[O-]	ZINC000190507847	432166989	/nfs/dbraw/zinc/16/69/89/432166989.db2.gz	KZFBZKGKNQTTMK-SFHVURJKSA-N	-1	1	318.332	3.376	10	30		DGEEMM
N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl	ZINC000048652336	431929371	/nfs/dbraw/zinc/92/93/71/431929371.db2.gz	UJWZBXAYICZBFF-UHFFFAOYSA-N	-1	1	310.737	3.152	10	30		DGEEMM
Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(C#N)c2)c(C)s1	ZINC000102862291	431999343	/nfs/dbraw/zinc/99/93/43/431999343.db2.gz	PGCOICPIKYVZOR-UHFFFAOYSA-N	-1	1	310.375	3.177	10	30		DGEEMM
N#Cc1ccc(CSc2nc(C3CC3)cc(=O)[n-]2)c(F)c1	ZINC000188129680	432705471	/nfs/dbraw/zinc/70/54/71/432705471.db2.gz	CENSTNQBENREDH-UHFFFAOYSA-N	-1	1	301.346	3.363	10	30		DGEEMM
N#Cc1ccc(F)c(CSc2nc(C3CC3)cc(=O)[n-]2)c1	ZINC000188129649	432705628	/nfs/dbraw/zinc/70/56/28/432705628.db2.gz	RICCKWNYMRMUEI-UHFFFAOYSA-N	-1	1	301.346	3.363	10	30		DGEEMM
N#Cc1cc(CSc2nc(C3CC3)cc(=O)[n-]2)ccc1F	ZINC000191505405	323447982	/nfs/dbraw/zinc/44/79/82/323447982.db2.gz	PHIPGUYRGBLDQT-UHFFFAOYSA-N	-1	1	301.346	3.363	10	30		DGEEMM
CCCCCCCCCC1=C([O-])C(=O)C2=C(OCCO2)C1=O	ZINC000584615502	337372782	/nfs/dbraw/zinc/37/27/82/337372782.db2.gz	YIPZYCCWBVAHDU-UHFFFAOYSA-N	-1	1	308.374	3.349	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1c(F)cccc1OC(F)(F)F	ZINC000417610902	527425202	/nfs/dbraw/zinc/42/52/02/527425202.db2.gz	OEKWDBFUYCIMCJ-VIFPVBQESA-N	-1	1	321.270	3.233	10	30		DGEEMM
CCCCCCCS(=O)(=O)[N-]c1cc(-c2ccncc2)[nH]n1	ZINC000194798289	656204933	/nfs/dbraw/zinc/20/49/33/656204933.db2.gz	UTMIDCPXMFAKBS-UHFFFAOYSA-N	-1	1	322.434	3.184	10	30		DGEEMM
COc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)c1	ZINC000055546915	400876687	/nfs/dbraw/zinc/87/66/87/400876687.db2.gz	RRPWFTMSTHWQLE-UHFFFAOYSA-N	-1	1	322.773	3.021	10	30		DGEEMM
N#CC=C([O-])c1cc(Br)sc1Br	ZINC000232484736	400972054	/nfs/dbraw/zinc/97/20/54/400972054.db2.gz	GMLZVJZDWWXGEU-UHFFFAOYSA-N	-1	1	308.982	3.369	10	30		DGEEMM
Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@@H](C)C2	ZINC000189197495	432770626	/nfs/dbraw/zinc/77/06/26/432770626.db2.gz	NPOYBUFSZQRNEX-SGTLLEGYSA-N	-1	1	306.365	3.236	10	30		DGEEMM
Cc1ccc(C[C@H](C)N(C)C(=O)c2ccc(C#N)c([O-])c2)cc1	ZINC000188472520	432727535	/nfs/dbraw/zinc/72/75/35/432727535.db2.gz	YPYXTXYOWHBEMV-AWEZNQCLSA-N	-1	1	308.381	3.276	10	30		DGEEMM
N#Cc1ccc(CSc2nc(C3CC3)cc(=O)[n-]2)cc1F	ZINC000195084453	323485992	/nfs/dbraw/zinc/48/59/92/323485992.db2.gz	YYXHBHLQULKAFM-UHFFFAOYSA-N	-1	1	301.346	3.363	10	30		DGEEMM
CCOc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1C#N	ZINC000005872177	181291962	/nfs/dbraw/zinc/29/19/62/181291962.db2.gz	XHQDXCGURHPKDG-UHFFFAOYSA-N	-1	1	316.382	3.066	10	30		DGEEMM
C=CCNc1ncnc([N-]c2cc(F)ccc2F)c1[N+](=O)[O-]	ZINC000040598987	183108203	/nfs/dbraw/zinc/10/82/03/183108203.db2.gz	OKIBLHKQCKJONY-UHFFFAOYSA-N	-1	1	307.260	3.005	10	30		DGEEMM
CCN(Cc1c[nH]c2ccccc12)C(=O)c1cc([O-])cc(C#N)c1	ZINC000615490153	401090938	/nfs/dbraw/zinc/09/09/38/401090938.db2.gz	GTCDFWUTHTUXPJ-UHFFFAOYSA-N	-1	1	319.364	3.407	10	30		DGEEMM
C=CCCC(C)(C)C[N-]S(=O)(=O)c1ccc(C(F)F)o1	ZINC000632640902	401617706	/nfs/dbraw/zinc/61/77/06/401617706.db2.gz	IVMQVXMPEYVNOH-UHFFFAOYSA-N	-1	1	307.362	3.488	10	30		DGEEMM
CC(C)C(=O)N1CC/C(=N\[O-])c2cc(Br)ccc21	ZINC000034098460	275868650	/nfs/dbraw/zinc/86/86/50/275868650.db2.gz	NQKGMBOMDGBMRP-RVDMUPIBSA-N	-1	1	311.179	3.020	10	30		DGEEMM
C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc([O-])c(Cl)c1	ZINC000111667062	431231342	/nfs/dbraw/zinc/23/13/42/431231342.db2.gz	IHEXLJHDQLJLBV-SNVBAGLBSA-N	-1	1	316.744	3.323	10	30		DGEEMM
O=C(/C=C/c1c(Cl)nc2sccn12)c1cc(O)ccc1[O-]	ZINC000156647613	658931953	/nfs/dbraw/zinc/93/19/53/658931953.db2.gz	NSIUFXMMTDQHDN-DUXPYHPUSA-N	-1	1	320.757	3.357	10	30		DGEEMM
O=C1c2ccc([O-])cc2O/C1=C/c1c(Cl)nc2sccn12	ZINC000193791724	662149342	/nfs/dbraw/zinc/14/93/42/662149342.db2.gz	XLQWASPMPHXIMZ-IZZDOVSWSA-N	-1	1	318.741	3.371	10	30		DGEEMM
C=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc([O-])cc1F	ZINC000162745340	1203486890	/nfs/dbraw/zinc/48/68/90/1203486890.db2.gz	ZRTZVYNZUPLSJR-UHFFFAOYSA-N	-1	1	310.328	3.231	10	30		DGEEMM
Cc1ccc(CSc2nnc(NN=Cc3ccco3)[n-]2)cc1	ZINC000006275223	181324825	/nfs/dbraw/zinc/32/48/25/181324825.db2.gz	XDEPRPNASZABIK-CXUHLZMHSA-N	-1	1	313.386	3.444	10	30		DGEEMM
Fc1ccc(CSc2nnc(NN=Cc3ccco3)[n-]2)cc1	ZINC000006334061	181331285	/nfs/dbraw/zinc/33/12/85/181331285.db2.gz	PIEDFWGFSDEYLX-LZYBPNLTSA-N	-1	1	317.349	3.275	10	30		DGEEMM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1c(C)nc(C(C)(C)C)[n-]c1=O	ZINC000620308897	401051881	/nfs/dbraw/zinc/05/18/81/401051881.db2.gz	GLQHTFRTWUYDNL-BETUJISGSA-N	-1	1	315.417	3.111	10	30		DGEEMM
C=C(C)C[C@@H](C)C(=O)NCc1cccc(Br)c1[O-]	ZINC000277389697	432844371	/nfs/dbraw/zinc/84/43/71/432844371.db2.gz	AKSQPZKQHFSHBA-SNVBAGLBSA-N	-1	1	312.207	3.373	10	30		DGEEMM
CO[C@@H](C)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000171013631	312709051	/nfs/dbraw/zinc/70/90/51/312709051.db2.gz	ONKJGEWZLIDQJF-LBPRGKRZSA-N	-1	1	316.382	3.066	10	30		DGEEMM
C=C(CNC(=O)c1cc(Cl)c([O-])c(OC)c1)c1ccccc1	ZINC000488905992	534435802	/nfs/dbraw/zinc/43/58/02/534435802.db2.gz	XNEAHJSUYOWSAU-UHFFFAOYSA-N	-1	1	317.772	3.497	10	30		DGEEMM
CC(=NNC(=S)Nc1ccc(F)cc1)c1ccc(F)cc1[O-]	ZINC000727777353	576145063	/nfs/dbraw/zinc/14/50/63/576145063.db2.gz	QFBSBHDCISMENE-UHFFFAOYSA-N	-1	1	321.352	3.381	10	30		DGEEMM
O=C(C=Cc1c[nH]c(-c2ccccc2)n1)c1cc(O)ccc1[O-]	ZINC000176955262	655884383	/nfs/dbraw/zinc/88/43/83/655884383.db2.gz	BHSIFZGAIAJBRZ-SOFGYWHQSA-N	-1	1	306.321	3.384	10	30		DGEEMM
C/C(=N\[O-])c1cccc(NC(=O)c2ccc(Br)o2)c1	ZINC000019471946	182124724	/nfs/dbraw/zinc/12/47/24/182124724.db2.gz	YVPALCUDMQUVLN-LZYBPNLTSA-N	-1	1	323.146	3.493	10	30		DGEEMM
CC(C)(C)OC(=O)N1CCC(c2nc(/C=N/[O-])cs2)CC1	ZINC000112973287	400377465	/nfs/dbraw/zinc/37/74/65/400377465.db2.gz	KXINOLIASIHRLH-OVCLIPMQSA-N	-1	1	311.407	3.066	10	30		DGEEMM
C=CC(C)(C)CCNC(=O)c1ccc(Br)c([O-])c1	ZINC000628314675	401574537	/nfs/dbraw/zinc/57/45/37/401574537.db2.gz	IRSKIZKGOVFQGA-UHFFFAOYSA-N	-1	1	312.207	3.487	10	30		DGEEMM
COc1ccc(C(C)N=Nc2ccc(C(=O)[O-])cc2)cc1OC	ZINC000015973711	182027155	/nfs/dbraw/zinc/02/71/55/182027155.db2.gz	UUPPTPTUXFBZEN-WQRHYEAKSA-N	-1	1	314.341	3.238	10	30		DGEEMM
C=C1CC(C)(C(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)C1	ZINC000631798149	401555940	/nfs/dbraw/zinc/55/59/40/401555940.db2.gz	NSVFAXLSHDUZMJ-UHFFFAOYSA-N	-1	1	313.397	3.170	10	30		DGEEMM
C=CC[C@@H]1CCN(C(=O)c2cc(Br)ccc2[O-])C1	ZINC000628485101	401606346	/nfs/dbraw/zinc/60/63/46/401606346.db2.gz	CFBLDIYUCWACLM-SNVBAGLBSA-N	-1	1	310.191	3.193	10	30		DGEEMM
C=CCCCN(C)Cc1nc2cc(C(=O)[O-])ccc2n1CC	ZINC000565720066	435280948	/nfs/dbraw/zinc/28/09/48/435280948.db2.gz	DJCVOFUYNUXYNE-UHFFFAOYSA-N	-1	1	301.390	3.152	10	30		DGEEMM
CCCCCCCS(=O)(=O)[N-]c1c[nH]nc1-c1ccccn1	ZINC000194797624	662173915	/nfs/dbraw/zinc/17/39/15/662173915.db2.gz	DXCJBMZCIPLHGW-UHFFFAOYSA-N	-1	1	322.434	3.184	10	30		DGEEMM
N#Cc1cc([N+](=O)[O-])ccc1NCc1cccc(Cl)c1[O-]	ZINC000165009766	1203726347	/nfs/dbraw/zinc/72/63/47/1203726347.db2.gz	UDODTLUASCFJNB-UHFFFAOYSA-N	-1	1	303.705	3.438	10	30		DGEEMM
C=CCC(C)(C)CNC(=O)c1ccc(Br)cc1[O-]	ZINC000380955527	1108081692	/nfs/dbraw/zinc/08/16/92/1108081692.db2.gz	RGQIFDCQULIVQQ-UHFFFAOYSA-N	-1	1	312.207	3.487	10	30		DGEEMM
Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)cc1	ZINC000048652409	400658611	/nfs/dbraw/zinc/65/86/11/400658611.db2.gz	YZAUTWRFJBSJRR-UHFFFAOYSA-N	-1	1	306.774	3.321	10	30		DGEEMM
Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc2cc[nH]c2c1	ZINC000193478284	432476499	/nfs/dbraw/zinc/47/64/99/432476499.db2.gz	ASEODXUOUBRNEU-UHFFFAOYSA-N	-1	1	311.366	3.149	10	30		DGEEMM
COc1cc(C(=O)N2CCCC(C)(C)[C@@H]2C#N)cc(Cl)c1[O-]	ZINC000408399289	434572302	/nfs/dbraw/zinc/57/23/02/434572302.db2.gz	GKPHBAIGWPVPOV-ZDUSSCGKSA-N	-1	1	322.792	3.209	10	30		DGEEMM
C=CCC(C)(C)C[N-]S(=O)(=O)c1c(F)cccc1Cl	ZINC000432260004	527018396	/nfs/dbraw/zinc/01/83/96/527018396.db2.gz	RVDGJFKYDUUAGC-UHFFFAOYSA-N	-1	1	305.802	3.360	10	30		DGEEMM
C=CCN(CC(F)(F)F)C(=O)c1cc(Cl)c([O-])c(OC)c1	ZINC000358595555	527587986	/nfs/dbraw/zinc/58/79/86/527587986.db2.gz	CWIQXBDFOITLKU-UHFFFAOYSA-N	-1	1	323.698	3.245	10	30		DGEEMM
N#Cc1ccc(C(=O)N[C@@H]2CCCc3cc(F)ccc32)cc1[O-]	ZINC000189085539	283129303	/nfs/dbraw/zinc/12/93/03/283129303.db2.gz	QARZGOTXJPRRKY-MRXNPFEDSA-N	-1	1	310.328	3.210	10	30		DGEEMM
C/C(=N\O)c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000019997385	182175483	/nfs/dbraw/zinc/17/54/83/182175483.db2.gz	NVEVKRSKMCIRIE-MHWRWJLKSA-N	-1	1	324.789	3.339	10	30		DGEEMM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(Br)ccc1[O-]	ZINC000620314591	401054462	/nfs/dbraw/zinc/05/44/62/401054462.db2.gz	MPSQMBZFAASQBH-TXEJJXNPSA-N	-1	1	322.202	3.478	10	30		DGEEMM
N#Cc1ccc(C(=O)N[C@@H](c2ccco2)c2ccccc2)cc1[O-]	ZINC000190507868	432165960	/nfs/dbraw/zinc/16/59/60/432165960.db2.gz	KZFBZKGKNQTTMK-GOSISDBHSA-N	-1	1	318.332	3.376	10	30		DGEEMM
C=CCCCCCN(C)C(=O)c1c[n-]c2[nH+]c(C)ccc2c1=O	ZINC000156076796	432588265	/nfs/dbraw/zinc/58/82/65/432588265.db2.gz	OANSRCTVHGLFOD-UHFFFAOYSA-N	-1	1	313.401	3.462	10	30		DGEEMM
C=CCCCCCN(C)C(=O)c1c[n-]c2nc(C)ccc2c1=O	ZINC000156076796	432588271	/nfs/dbraw/zinc/58/82/71/432588271.db2.gz	OANSRCTVHGLFOD-UHFFFAOYSA-N	-1	1	313.401	3.462	10	30		DGEEMM
COc1ccc(C#N)cc1CSc1nc(C2CC2)cc(=O)[n-]1	ZINC000189439995	432787091	/nfs/dbraw/zinc/78/70/91/432787091.db2.gz	OUWVQSCTNHKXQA-UHFFFAOYSA-N	-1	1	313.382	3.232	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1cccc(F)c1Br	ZINC000417605879	434463133	/nfs/dbraw/zinc/46/31/33/434463133.db2.gz	CPRFXPJCYWPGQY-JTQLQIEISA-N	-1	1	316.170	3.097	10	30		DGEEMM
N#Cc1ccc(F)cc1CSc1nc(C2CC2)cc(=O)[n-]1	ZINC000188134838	323422468	/nfs/dbraw/zinc/42/24/68/323422468.db2.gz	SMKPZRXXFNMLEI-UHFFFAOYSA-N	-1	1	301.346	3.363	10	30		DGEEMM
Cc1cnc(C(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)c([O-])c1	ZINC000547978286	341241768	/nfs/dbraw/zinc/24/17/68/341241768.db2.gz	YHERBKOOERRCTL-HZPDHXFCSA-N	-1	1	321.380	3.008	10	30		DGEEMM
O=C1c2ccc([O-])cc2O/C1=C\c1c(Cl)nc2sccn12	ZINC000073116313	660242494	/nfs/dbraw/zinc/24/24/94/660242494.db2.gz	XLQWASPMPHXIMZ-WDZFZDKYSA-N	-1	1	318.741	3.371	10	30		DGEEMM
O=C1c2ccc([O-])cc2OC1=Cc1c[nH]c(-c2ccccc2)n1	ZINC000255312833	655697735	/nfs/dbraw/zinc/69/77/35/655697735.db2.gz	CJGJCMKFFSOJNA-PXNMLYILSA-N	-1	1	304.305	3.399	10	30		DGEEMM
C#CCN(C(=O)c1ccc(C(F)(F)F)cc1[O-])C1CCCC1	ZINC000180706610	657366858	/nfs/dbraw/zinc/36/68/58/657366858.db2.gz	YSBISIBNEXBWBY-UHFFFAOYSA-N	-1	1	311.303	3.429	10	30		DGEEMM
CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(-n2ccnc2)cc1	ZINC000004863949	181165279	/nfs/dbraw/zinc/16/52/79/181165279.db2.gz	WEMUNNMUGUQEJO-DEDYPNTBSA-N	-1	1	320.352	3.407	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1ccsc1Br	ZINC000630459478	401271514	/nfs/dbraw/zinc/27/15/14/401271514.db2.gz	RSZLAPCKGYCCSL-SECBINFHSA-N	-1	1	304.209	3.020	10	30		DGEEMM
N#Cc1ccc(C(=O)N[C@@H]2CCc3cc(Cl)ccc32)cc1[O-]	ZINC000190992030	432209452	/nfs/dbraw/zinc/20/94/52/432209452.db2.gz	RPMRACWGGOMHHY-OAHLLOKOSA-N	-1	1	312.756	3.335	10	30		DGEEMM
Cc1c(F)cccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000174058317	432318649	/nfs/dbraw/zinc/31/86/49/432318649.db2.gz	OOTWDZLROLQUHR-UHFFFAOYSA-N	-1	1	324.764	3.460	10	30		DGEEMM
CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(C#N)c([O-])c1	ZINC000188314253	432718599	/nfs/dbraw/zinc/71/85/99/432718599.db2.gz	HDYMHQJXOSHRPW-UHFFFAOYSA-N	-1	1	318.735	3.329	10	30		DGEEMM
Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@H](C)C2	ZINC000189197452	432770010	/nfs/dbraw/zinc/77/00/10/432770010.db2.gz	NPOYBUFSZQRNEX-XIKOKIGWSA-N	-1	1	306.365	3.236	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1c(F)cccc1Br	ZINC000417605173	434463088	/nfs/dbraw/zinc/46/30/88/434463088.db2.gz	ASELQBFPBULCDG-SECBINFHSA-N	-1	1	316.170	3.097	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1cc(F)ccc1Br	ZINC000417632815	434481452	/nfs/dbraw/zinc/48/14/52/434481452.db2.gz	XHVCZBDCBUNDMX-LLVKDONJSA-N	-1	1	316.170	3.097	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1csc(-c2ccc(F)cc2)n1	ZINC000417603701	434457778	/nfs/dbraw/zinc/45/77/78/434457778.db2.gz	AADHGXPOLYVCOF-ZDUSSCGKSA-N	-1	1	320.389	3.458	10	30		DGEEMM
Cc1ccc2c([O-])c(C(=O)NCC3CCSCC3)cnc2n1	ZINC000329366737	546485725	/nfs/dbraw/zinc/48/57/25/546485725.db2.gz	HALCOZLHYIWNKP-UHFFFAOYSA-N	-1	1	317.414	3.092	10	30		DGEEMM
Cc1ccc2c(n1)[n-]cc(C(=O)NCC1CCSCC1)c2=O	ZINC000329366737	546485729	/nfs/dbraw/zinc/48/57/29/546485729.db2.gz	HALCOZLHYIWNKP-UHFFFAOYSA-N	-1	1	317.414	3.092	10	30		DGEEMM
O=C(/C=C\c1c(Cl)nc2sccn12)c1cc(O)ccc1[O-]	ZINC000255192810	655635463	/nfs/dbraw/zinc/63/54/63/655635463.db2.gz	NSIUFXMMTDQHDN-RQOWECAXSA-N	-1	1	320.757	3.357	10	30		DGEEMM
C=CCC(C)(C)CNC(=O)c1cc(Br)ccc1[O-]	ZINC000311042455	1199734499	/nfs/dbraw/zinc/73/44/99/1199734499.db2.gz	GTMZVXPJCGPQOB-UHFFFAOYSA-N	-1	1	312.207	3.487	10	30		DGEEMM
C#CCCCCC(=O)Nc1[nH]c(CCCC)nc1C(=O)OCC	ZINC000191963807	1203287679	/nfs/dbraw/zinc/28/76/79/1203287679.db2.gz	PFDJUQRAKGIPER-UHFFFAOYSA-N	-1	1	319.405	3.061	10	30		DGEEMM
COc1cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c([O-])c1C	ZINC000040934101	183148955	/nfs/dbraw/zinc/14/89/55/183148955.db2.gz	SEWZLIZAUPQMMM-RMKNXTFCSA-N	-1	1	314.337	3.320	10	30	biogenic	DGEEMM
C=CC[C@H]1CC[N@H+](Cc2nc3c4ccccc4oc3c(=O)[nH]2)C1	ZINC000625702365	401186303	/nfs/dbraw/zinc/18/63/03/401186303.db2.gz	DRISUABNLKOZJJ-LBPRGKRZSA-N	-1	1	309.369	3.480	10	30		DGEEMM
N#Cc1ccc(C(=O)N[C@H]2CCc3cc(Cl)ccc32)cc1[O-]	ZINC000190992045	432209248	/nfs/dbraw/zinc/20/92/48/432209248.db2.gz	RPMRACWGGOMHHY-HNNXBMFYSA-N	-1	1	312.756	3.335	10	30		DGEEMM
O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1	ZINC000003156518	431283154	/nfs/dbraw/zinc/28/31/54/431283154.db2.gz	CJTSQZMYMSRARW-UHFFFAOYSA-N	-1	1	310.762	3.055	10	30		DGEEMM
O=S(=O)(N=C([O-])Nc1ccc(Cl)cc1)c1ccccc1	ZINC000003156518	431283161	/nfs/dbraw/zinc/28/31/61/431283161.db2.gz	CJTSQZMYMSRARW-UHFFFAOYSA-N	-1	1	310.762	3.055	10	30		DGEEMM
N#CC(=C([O-])c1scnc1C1CC1)c1nc2ccccc2[nH]1	ZINC000089964421	431887160	/nfs/dbraw/zinc/88/71/60/431887160.db2.gz	CVIPIVABQKICGJ-JTQLQIEISA-N	-1	1	308.366	3.387	10	30		DGEEMM
CCOc1cc(C(=O)NC2(C#N)CCCC2)cc(Cl)c1[O-]	ZINC000186784079	432629573	/nfs/dbraw/zinc/62/95/73/432629573.db2.gz	OJPDURAHDHHBRR-UHFFFAOYSA-N	-1	1	308.765	3.010	10	30		DGEEMM
COc1c(C)cc(CN(C)C(=O)c2ccc(C#N)c([O-])c2)cc1C	ZINC000187927448	432693472	/nfs/dbraw/zinc/69/34/72/432693472.db2.gz	FBBITEKEBONKCB-UHFFFAOYSA-N	-1	1	324.380	3.162	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1ccc(F)cc1Br	ZINC000417634935	434479897	/nfs/dbraw/zinc/47/98/97/434479897.db2.gz	ZJHSEUSFJURCIW-LLVKDONJSA-N	-1	1	316.170	3.097	10	30		DGEEMM
CCCCCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1	ZINC000038201000	520251420	/nfs/dbraw/zinc/25/14/20/520251420.db2.gz	PTYKVDAFYJLISA-PDGQHHTCSA-N	-1	1	314.389	3.093	10	30		DGEEMM
C=CCCCN(C)C(=O)Cn1c(-c2cccs2)n[n-]c1=S	ZINC000135656931	527181357	/nfs/dbraw/zinc/18/13/57/527181357.db2.gz	RPMIIDOMRONYOL-UHFFFAOYSA-N	-1	1	322.459	3.094	10	30		DGEEMM
C#CCOc1ccc([N-]S(=O)(=O)c2cc(C)sc2C)cc1	ZINC000730996624	574541081	/nfs/dbraw/zinc/54/10/81/574541081.db2.gz	VZGITVXLROMEEC-UHFFFAOYSA-N	-1	1	321.423	3.178	10	30		DGEEMM
Cc1cnc(C(=O)NC2CCC3(CCOCC3)CC2)c([O-])c1	ZINC000330210998	1177114155	/nfs/dbraw/zinc/11/41/55/1177114155.db2.gz	CSALXXVEVGGGFX-UHFFFAOYSA-N	-1	1	304.390	3.140	10	30		DGEEMM
N#Cc1ccc(CNC(=O)c2cc3ccccc3cc2[O-])c(F)c1	ZINC000609230046	400152955	/nfs/dbraw/zinc/15/29/55/400152955.db2.gz	OBCAOAYLCZCSJV-UHFFFAOYSA-N	-1	1	320.323	3.486	10	30		DGEEMM
CC(C)(C)N(CC#Cc1ccccc1)Cc1ncccc1C(=O)[O-]	ZINC000065434696	278338631	/nfs/dbraw/zinc/33/86/31/278338631.db2.gz	FHNKMNJLKQKUNV-UHFFFAOYSA-N	-1	1	322.408	3.432	10	30		DGEEMM
N#Cc1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1Cl	ZINC000048652491	431929326	/nfs/dbraw/zinc/92/93/26/431929326.db2.gz	BUHDODFXBKDBTQ-UHFFFAOYSA-N	-1	1	310.737	3.152	10	30		DGEEMM
C=CCOc1ccc(CN[C@H](C(=O)[O-])c2ccccc2F)cc1	ZINC000426804909	433606851	/nfs/dbraw/zinc/60/68/51/433606851.db2.gz	XEDVOSIOYZJNMV-KRWDZBQOSA-N	-1	1	315.344	3.306	10	30		DGEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cccc(C)c2C)cc1	ZINC000005929697	181297267	/nfs/dbraw/zinc/29/72/67/181297267.db2.gz	HAMNNAHDHFVHTM-UHFFFAOYSA-N	-1	1	318.398	3.327	10	30		DGEEMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2cccc(C)c2C)cc1	ZINC000005929697	181297269	/nfs/dbraw/zinc/29/72/69/181297269.db2.gz	HAMNNAHDHFVHTM-UHFFFAOYSA-N	-1	1	318.398	3.327	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1c(F)cccc1OC(F)(F)F	ZINC000417610901	434460311	/nfs/dbraw/zinc/46/03/11/434460311.db2.gz	OEKWDBFUYCIMCJ-SECBINFHSA-N	-1	1	321.270	3.233	10	30		DGEEMM
Cc1cc([O-])c(C(=O)C=Cc2ccc(C(C)(C)C)s2)c(=O)o1	ZINC000178985463	528094948	/nfs/dbraw/zinc/09/49/48/528094948.db2.gz	JKDYNELBFPJWKC-KEDPEKRHSA-N	-1	1	318.394	3.274	10	30		DGEEMM
CC(CCC1CCCC1)=NN=C1[N-]S(=O)(=O)c2ccccc21	ZINC000740760975	574941244	/nfs/dbraw/zinc/94/12/44/574941244.db2.gz	SJHLYFXCZLIJMT-UHFFFAOYSA-N	-1	1	319.430	3.071	10	30		DGEEMM
COc1cccc2c1OC/C(=C\c1ccc([O-])c(F)c1)C2=O	ZINC000121088495	622128781	/nfs/dbraw/zinc/12/87/81/622128781.db2.gz	GOEFTYMDXKBBRF-YRNVUSSQSA-N	-1	1	300.285	3.199	10	30		DGEEMM
N#CC1(c2ccc(C(=O)Nc3nc(Cl)ccc3[O-])cc2)CC1	ZINC000194584974	656202375	/nfs/dbraw/zinc/20/23/75/656202375.db2.gz	HLOBRHPWRXPGLA-UHFFFAOYSA-N	-1	1	313.744	3.248	10	30		DGEEMM
C#CCN(C(=O)c1ccc(Br)cc1[O-])C1CCCC1	ZINC000092598477	662332939	/nfs/dbraw/zinc/33/29/39/662332939.db2.gz	QTTPTIFUNDAWNK-UHFFFAOYSA-N	-1	1	322.202	3.173	10	30		DGEEMM
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(C#N)c([O-])c1	ZINC000189839988	432095955	/nfs/dbraw/zinc/09/59/55/432095955.db2.gz	ZBTLWBRDXUBTSN-UHFFFAOYSA-N	-1	1	300.745	3.189	10	30		DGEEMM
COc1ccc2[nH]cc(/C=C3/Oc4cc([O-])ccc4C3=O)c2c1	ZINC000165825416	400752619	/nfs/dbraw/zinc/75/26/19/400752619.db2.gz	OEKKLBIHYARCAA-UBKPWBPPSA-N	-1	1	307.305	3.498	10	30		DGEEMM
C[C@H]1CCN(C(=O)c2cc([O-])cc(C#N)c2)[C@@H](c2ccco2)C1	ZINC000614300266	400873349	/nfs/dbraw/zinc/87/33/49/400873349.db2.gz	CBJBAGWBLNKECR-BLLLJJGKSA-N	-1	1	310.353	3.470	10	30		DGEEMM
COc1ccc(CSc2nc(C3CC3)cc(=O)[n-]2)cc1C#N	ZINC000195079296	400923091	/nfs/dbraw/zinc/92/30/91/400923091.db2.gz	WKXULTRODZDZJM-UHFFFAOYSA-N	-1	1	313.382	3.232	10	30		DGEEMM
COCc1ccsc1C([O-])=C(C#N)c1nc2ccccc2[nH]1	ZINC000181392193	228361542	/nfs/dbraw/zinc/36/15/42/228361542.db2.gz	BDKMHJINLLBPQY-LLVKDONJSA-N	-1	1	311.366	3.261	10	30		DGEEMM
Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@H](C)C2	ZINC000189197427	281114302	/nfs/dbraw/zinc/11/43/02/281114302.db2.gz	NPOYBUFSZQRNEX-KZULUSFZSA-N	-1	1	306.365	3.236	10	30		DGEEMM
N#Cc1ccc([O-])c(C=C(Br)Br)c1	ZINC000224385467	432681598	/nfs/dbraw/zinc/68/15/98/432681598.db2.gz	IICIKTMMFRSFGD-UHFFFAOYSA-N	-1	1	302.953	3.352	10	30		DGEEMM
N#CC1CCC(C[N-]S(=O)(=O)c2sccc2Cl)CC1	ZINC000451496939	241145394	/nfs/dbraw/zinc/14/53/94/241145394.db2.gz	CEQFOXLORYEIMA-UHFFFAOYSA-N	-1	1	318.851	3.010	10	30		DGEEMM
COc1cc(C(=O)N2CCCC(C)(C)[C@H]2C#N)cc(Cl)c1[O-]	ZINC000408399288	533516244	/nfs/dbraw/zinc/51/62/44/533516244.db2.gz	GKPHBAIGWPVPOV-CYBMUJFWSA-N	-1	1	322.792	3.209	10	30		DGEEMM
CCc1cc(C#N)ccc1NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000113738479	400381205	/nfs/dbraw/zinc/38/12/05/400381205.db2.gz	FRSUPSVPOJCUFM-UHFFFAOYSA-N	-1	1	317.348	3.214	10	30		DGEEMM
C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc([O-])c(Cl)c1	ZINC000111667060	431232504	/nfs/dbraw/zinc/23/25/04/431232504.db2.gz	IHEXLJHDQLJLBV-JTQLQIEISA-N	-1	1	316.744	3.323	10	30		DGEEMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000048652232	431929148	/nfs/dbraw/zinc/92/91/48/431929148.db2.gz	MQSXKSWVWSLAJF-UHFFFAOYSA-N	-1	1	306.774	3.321	10	30		DGEEMM
C[C@H](CO)C1=C([O-])c2ccc3c(c2C(=O)C1=O)CCCC3(C)C	ZINC000101084015	431983519	/nfs/dbraw/zinc/98/35/19/431983519.db2.gz	PKEGICXVZMKJPR-SNVBAGLBSA-N	-1	1	314.381	3.120	10	30	biogenic,in-vitro	DGEEMM
C#Cc1cccc(N(C)C(=O)c2cc(Cl)c([O-])c(OC)c2)c1	ZINC000135065723	626904266	/nfs/dbraw/zinc/90/42/66/626904266.db2.gz	ZANNZGGRHRWGHL-UHFFFAOYSA-N	-1	1	315.756	3.312	10	30		DGEEMM
N#Cc1ccc(C(=O)N2CCC[C@H]2Cc2cccc(F)c2)cc1[O-]	ZINC000190736599	228513712	/nfs/dbraw/zinc/51/37/12/228513712.db2.gz	CCGMICUTGDCWPY-KRWDZBQOSA-N	-1	1	324.355	3.250	10	30		DGEEMM
CCc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1F	ZINC000151460566	432248643	/nfs/dbraw/zinc/24/86/43/432248643.db2.gz	SUQGUKGIWPERKK-UHFFFAOYSA-N	-1	1	304.346	3.061	10	30		DGEEMM
N#Cc1cc(F)ccc1CSc1nc(C2CC2)cc(=O)[n-]1	ZINC000188133968	432708383	/nfs/dbraw/zinc/70/83/83/432708383.db2.gz	CYWXEKBXPXBGSX-UHFFFAOYSA-N	-1	1	301.346	3.363	10	30		DGEEMM
CCOC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2C)c([O-])c1	ZINC000161700517	432793605	/nfs/dbraw/zinc/79/36/05/432793605.db2.gz	UXPDXUVPPPCQHE-UHFFFAOYSA-N	-1	1	324.336	3.001	10	30		DGEEMM
C=C(C)C[C@@H](C)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1	ZINC000372095378	434796653	/nfs/dbraw/zinc/79/66/53/434796653.db2.gz	OAJUUFKHADYDJK-CQSZACIVSA-N	-1	1	315.413	3.416	10	30		DGEEMM
Cn1c(=O)sc2cc(/C=C/C(=O)c3ccc([O-])cc3)ccc21	ZINC000191490672	662069088	/nfs/dbraw/zinc/06/90/88/662069088.db2.gz	DBRYZYVEXUYOQE-YCRREMRBSA-N	-1	1	311.362	3.202	10	30		DGEEMM
C=CCN(C(=O)c1ccc(C(F)(F)F)c([O-])c1)[C@H](C)COC	ZINC000617582806	400419210	/nfs/dbraw/zinc/41/92/10/400419210.db2.gz	VOSDCINJLYLQGG-SNVBAGLBSA-N	-1	1	317.307	3.074	10	30		DGEEMM
CO[C@H](C)c1cccc([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000171013837	400781566	/nfs/dbraw/zinc/78/15/66/400781566.db2.gz	RILFYBSTDNWXKJ-GFCCVEGCSA-N	-1	1	316.382	3.066	10	30		DGEEMM
C[C@@H]1CCN(C(=O)c2cc([O-])cc(C#N)c2)[C@@H](c2ccco2)C1	ZINC000614300269	400873333	/nfs/dbraw/zinc/87/33/33/400873333.db2.gz	CBJBAGWBLNKECR-MLGOLLRUSA-N	-1	1	310.353	3.470	10	30		DGEEMM
N#Cc1ccc(C(=O)N2CCC[C@@H]2Cc2cccc(F)c2)cc1[O-]	ZINC000190736618	432184612	/nfs/dbraw/zinc/18/46/12/432184612.db2.gz	CCGMICUTGDCWPY-QGZVFWFLSA-N	-1	1	324.355	3.250	10	30		DGEEMM
CC(C)c1nc2cc([O-])ccc2c(=O)n1-c1ccc(C#N)cc1	ZINC000066054809	278076435	/nfs/dbraw/zinc/07/64/35/278076435.db2.gz	JFPXRFIBKKSHGY-UHFFFAOYSA-N	-1	1	305.337	3.086	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1cc(F)ccc1Br	ZINC000417632816	434480856	/nfs/dbraw/zinc/48/08/56/434480856.db2.gz	XHVCZBDCBUNDMX-NSHDSACASA-N	-1	1	316.170	3.097	10	30		DGEEMM
C=CCCc1ccccc1[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000443413498	527510826	/nfs/dbraw/zinc/51/08/26/527510826.db2.gz	AGPZLQMVAAICGF-UHFFFAOYSA-N	-1	1	312.394	3.478	10	30		DGEEMM
C#C[C@](C)(CC)[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl	ZINC000395271557	1176787635	/nfs/dbraw/zinc/78/76/35/1176787635.db2.gz	SEZDHSPLVQTTNG-GFCCVEGCSA-N	-1	1	324.204	3.213	10	30		DGEEMM
O=C([O-])CCC(=NNc1ccccc1[N+](=O)[O-])c1cccs1	ZINC000004979329	181183569	/nfs/dbraw/zinc/18/35/69/181183569.db2.gz	TZHMCCRLYFCKON-LFIBNONCSA-N	-1	1	319.342	3.337	10	30		DGEEMM
C=CCN(C(=O)c1ccc(C(F)(F)F)c([O-])c1)[C@@H](C)COC	ZINC000617582805	400419338	/nfs/dbraw/zinc/41/93/38/400419338.db2.gz	VOSDCINJLYLQGG-JTQLQIEISA-N	-1	1	317.307	3.074	10	30		DGEEMM
C=CC[C@@H]1CCCN(C(=O)c2cc(Cl)c([O-])c(OC)c2)C1	ZINC000617787720	400455549	/nfs/dbraw/zinc/45/55/49/400455549.db2.gz	VOMZWOYCFGWDCR-LLVKDONJSA-N	-1	1	309.793	3.483	10	30		DGEEMM
C/C(=N\[O-])c1sc(Cn2cnc(Cl)c2Cl)nc1C	ZINC000000161108	431136812	/nfs/dbraw/zinc/13/68/12/431136812.db2.gz	VOPOMBVUSCQNMU-GIDUJCDVSA-N	-1	1	305.190	3.201	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1cscc1Br	ZINC000417605741	546801348	/nfs/dbraw/zinc/80/13/48/546801348.db2.gz	CEUFIQFVCAIJPO-SECBINFHSA-N	-1	1	304.209	3.020	10	30		DGEEMM
Cn1c(=O)sc2cc(/C=C3\Cc4cc([O-])ccc4C3=O)ccc21	ZINC000588599044	1082839049	/nfs/dbraw/zinc/83/90/49/1082839049.db2.gz	NNNYHBXVBSRMNQ-WUXMJOGZSA-N	-1	1	323.373	3.128	10	30		DGEEMM
N#Cc1cc([O-])cc(C(=O)NCCc2cccc3ccccc32)c1	ZINC000614298399	400872106	/nfs/dbraw/zinc/87/21/06/400872106.db2.gz	LRYZIPVQKNZQQQ-UHFFFAOYSA-N	-1	1	316.360	3.390	10	30		DGEEMM
N#Cc1ccc(C(=O)NCc2ccccc2OC2CCC2)cc1[O-]	ZINC000188436937	432725468	/nfs/dbraw/zinc/72/54/68/432725468.db2.gz	VDGXIVDIIMIGLH-UHFFFAOYSA-N	-1	1	322.364	3.125	10	30		DGEEMM
C=C(C)C[C@H](C)C(=O)Nc1n[nH]c(-c2ccc([O-])c(Cl)c2)n1	ZINC000450696294	434349166	/nfs/dbraw/zinc/34/91/66/434349166.db2.gz	KWSMUIZGWDYJOD-VIFPVBQESA-N	-1	1	320.780	3.372	10	30		DGEEMM
C=C(C)C[C@H](C)C(=O)Nc1nc(-c2ccc([O-])c(Cl)c2)n[nH]1	ZINC000450696294	434349169	/nfs/dbraw/zinc/34/91/69/434349169.db2.gz	KWSMUIZGWDYJOD-VIFPVBQESA-N	-1	1	320.780	3.372	10	30		DGEEMM
C=CCC1(c2nc(-c3ccc([O-])c(F)c3)no2)CCOCC1	ZINC000424360763	434712365	/nfs/dbraw/zinc/71/23/65/434712365.db2.gz	SZSQZJOVDOXZIO-UHFFFAOYSA-N	-1	1	304.321	3.206	10	30		DGEEMM
Cc1cnc(C(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)c([O-])c1	ZINC000547978287	341241750	/nfs/dbraw/zinc/24/17/50/341241750.db2.gz	YHERBKOOERRCTL-JKSUJKDBSA-N	-1	1	321.380	3.008	10	30		DGEEMM
CO[C@H](C)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000171013635	432094406	/nfs/dbraw/zinc/09/44/06/432094406.db2.gz	ONKJGEWZLIDQJF-GFCCVEGCSA-N	-1	1	316.382	3.066	10	30		DGEEMM
C=CCOc1ccc(C(=O)Nc2c([O-])cccc2F)cc1OC	ZINC000605439466	400862456	/nfs/dbraw/zinc/86/24/56/400862456.db2.gz	WYFKWPFPVRTPPO-UHFFFAOYSA-N	-1	1	317.316	3.357	10	30		DGEEMM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Br)c([O-])c1	ZINC000620305220	401051042	/nfs/dbraw/zinc/05/10/42/401051042.db2.gz	ATZUKPORGWHQDU-TXEJJXNPSA-N	-1	1	322.202	3.478	10	30		DGEEMM
Cc1ccc(C[C@@H](C)N(C)C(=O)c2ccc(C#N)c([O-])c2)cc1	ZINC000188472492	432726766	/nfs/dbraw/zinc/72/67/66/432726766.db2.gz	YPYXTXYOWHBEMV-CQSZACIVSA-N	-1	1	308.381	3.276	10	30		DGEEMM
C#CCC(CC#C)C(=O)Nc1cc(C)cc(Br)c1[O-]	ZINC000288744460	432896241	/nfs/dbraw/zinc/89/62/41/432896241.db2.gz	WMNUTQAVJRQROQ-UHFFFAOYSA-N	-1	1	320.186	3.064	10	30		DGEEMM
N#CC1(CCCSc2nc(C3CC3)cc(=O)[n-]2)CCOCC1	ZINC000281006261	433251220	/nfs/dbraw/zinc/25/12/20/433251220.db2.gz	OBWPIZHRJNFJOB-UHFFFAOYSA-N	-1	1	319.430	3.252	10	30		DGEEMM
C=CCCC[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl	ZINC000447868170	433309172	/nfs/dbraw/zinc/30/91/72/433309172.db2.gz	ICGBNYZAUXJZRO-UHFFFAOYSA-N	-1	1	312.193	3.377	10	30		DGEEMM
N#Cc1ccc(C(=O)N[C@H]2CCCc3cc(F)ccc32)cc1[O-]	ZINC000189085558	501030536	/nfs/dbraw/zinc/03/05/36/501030536.db2.gz	QARZGOTXJPRRKY-INIZCTEOSA-N	-1	1	310.328	3.210	10	30		DGEEMM
C#C[C@@H](CCC)[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl	ZINC000229959922	1202596991	/nfs/dbraw/zinc/59/69/91/1202596991.db2.gz	CYKCKAXKHZHKAO-QMMMGPOBSA-N	-1	1	324.204	3.213	10	30		DGEEMM
Cc1csc(C(C#N)=C([O-])c2ccc(C3(C#N)CC3)cc2)n1	ZINC000179829352	400880668	/nfs/dbraw/zinc/88/06/68/400880668.db2.gz	SYKIHNLYONFFTQ-AWEZNQCLSA-N	-1	1	307.378	3.497	10	30		DGEEMM
C=CC[C@@H]1CC[N@H+](Cc2nc3c4ccccc4oc3c(=O)[nH]2)C1	ZINC000625702362	401185914	/nfs/dbraw/zinc/18/59/14/401185914.db2.gz	DRISUABNLKOZJJ-GFCCVEGCSA-N	-1	1	309.369	3.480	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1cccc(F)c1Br	ZINC000417605880	434460559	/nfs/dbraw/zinc/46/05/59/434460559.db2.gz	CPRFXPJCYWPGQY-SNVBAGLBSA-N	-1	1	316.170	3.097	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1ccc(F)cc1Br	ZINC000417634936	434480436	/nfs/dbraw/zinc/48/04/36/434480436.db2.gz	ZJHSEUSFJURCIW-NSHDSACASA-N	-1	1	316.170	3.097	10	30		DGEEMM
N#Cc1ccsc1[N-]C(=O)c1ncsc1Br	ZINC000360923089	434731189	/nfs/dbraw/zinc/73/11/89/434731189.db2.gz	CZNZXXSAARMSFC-UHFFFAOYSA-N	-1	1	314.189	3.091	10	30		DGEEMM
Cc1cnc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)c([O-])c1	ZINC000547978284	341241705	/nfs/dbraw/zinc/24/17/05/341241705.db2.gz	YHERBKOOERRCTL-CVEARBPZSA-N	-1	1	321.380	3.008	10	30		DGEEMM
Cc1cnc(C(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)c([O-])c1	ZINC000547978285	341241712	/nfs/dbraw/zinc/24/17/12/341241712.db2.gz	YHERBKOOERRCTL-HOTGVXAUSA-N	-1	1	321.380	3.008	10	30		DGEEMM
O=C(C=Cc1c[nH]c(-c2ccccc2)n1)c1cc(O)ccc1[O-]	ZINC000255442610	655752965	/nfs/dbraw/zinc/75/29/65/655752965.db2.gz	BHSIFZGAIAJBRZ-VURMDHGXSA-N	-1	1	306.321	3.384	10	30		DGEEMM
COc1ccc(C(=O)/C=C\c2ccc(F)cc2)c([O-])c1OC	ZINC000229794249	659281355	/nfs/dbraw/zinc/28/13/55/659281355.db2.gz	AKUXVYORGUNVQE-UITAMQMPSA-N	-1	1	302.301	3.445	10	30		DGEEMM
N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc([O-])c(Cl)c1	ZINC000043479763	1194219822	/nfs/dbraw/zinc/21/98/22/1194219822.db2.gz	HBVGUJQCZSMBDW-UHFFFAOYSA-N	-1	1	303.705	3.438	10	30		DGEEMM
C=CCOc1ccccc1CNC(=O)c1ccc([O-])cc1F	ZINC000163455472	1203568278	/nfs/dbraw/zinc/56/82/78/1203568278.db2.gz	NIQKVXRNIOJNTJ-UHFFFAOYSA-N	-1	1	301.317	3.026	10	30		DGEEMM
N#Cc1ccc(NCc2cccc(Cl)c2[O-])c([N+](=O)[O-])c1	ZINC000165042286	1092018370	/nfs/dbraw/zinc/01/83/70/1092018370.db2.gz	VSBIBSCHDXJFCF-UHFFFAOYSA-N	-1	1	303.705	3.438	10	30		DGEEMM
COc1ccc(C(C)N=Nc2ccc(C(=O)[O-])cc2)cc1OC	ZINC000005560451	181257502	/nfs/dbraw/zinc/25/75/02/181257502.db2.gz	UUPPTPTUXFBZEN-WOJGMQOQSA-N	-1	1	314.341	3.238	10	30		DGEEMM
C[C@@H]1CCN(C(=O)c2cc([O-])cc(C#N)c2)[C@H](c2ccco2)C1	ZINC000614300270	400873409	/nfs/dbraw/zinc/87/34/09/400873409.db2.gz	CBJBAGWBLNKECR-WBMJQRKESA-N	-1	1	310.353	3.470	10	30		DGEEMM
C=CCN(CC(F)(F)F)C(=O)Cc1ccc([O-])c(Cl)c1	ZINC000630851553	401341932	/nfs/dbraw/zinc/34/19/32/401341932.db2.gz	FQYTYWJJMZKHSI-UHFFFAOYSA-N	-1	1	307.699	3.165	10	30		DGEEMM
CCc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1F	ZINC000151474179	432249033	/nfs/dbraw/zinc/24/90/33/432249033.db2.gz	JBIONZYTEUAUNC-UHFFFAOYSA-N	-1	1	304.346	3.061	10	30		DGEEMM
CC1(C)C[C@@H](NC(=O)c2ccc(C#N)c([O-])c2)c2ccccc2O1	ZINC000188757806	275858893	/nfs/dbraw/zinc/85/88/93/275858893.db2.gz	PFRDEVQGDXCBRS-OAHLLOKOSA-N	-1	1	322.364	3.296	10	30		DGEEMM
O=C1C=CC(=Nc2ccc([O-])c3ncccc23)c2cccnc21	ZINC000255964683	432415164	/nfs/dbraw/zinc/41/51/64/432415164.db2.gz	BKMFKTWEULWQIS-UHFFFAOYSA-N	-1	1	301.305	3.209	10	30		DGEEMM
Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000055564370	400877799	/nfs/dbraw/zinc/87/77/99/400877799.db2.gz	ATSTXCZZTDWATJ-UHFFFAOYSA-N	-1	1	324.764	3.460	10	30		DGEEMM
C=CC[C@H]1CCCN(C(=O)c2cnc3nc(C)ccc3c2[O-])C1	ZINC000622144392	401352361	/nfs/dbraw/zinc/35/23/61/401352361.db2.gz	CMPGNQQLLPZRIF-ZDUSSCGKSA-N	-1	1	311.385	3.072	10	30		DGEEMM
C=CC[C@H]1CCCN(C(=O)c2c[n-]c3nc(C)ccc3c2=O)C1	ZINC000622144392	401352362	/nfs/dbraw/zinc/35/23/62/401352362.db2.gz	CMPGNQQLLPZRIF-ZDUSSCGKSA-N	-1	1	311.385	3.072	10	30		DGEEMM
C=CC[C@@H]1CCN(C(=O)c2ccc(Br)cc2[O-])C1	ZINC000628489802	401607270	/nfs/dbraw/zinc/60/72/70/401607270.db2.gz	HNSZCVXYZXWSTI-SNVBAGLBSA-N	-1	1	310.191	3.193	10	30		DGEEMM
N#Cc1ccc(C(=O)N(Cc2ccco2)C2CCCC2)cc1[O-]	ZINC000190951202	432204829	/nfs/dbraw/zinc/20/48/29/432204829.db2.gz	FLRVKOOSAMNMRA-UHFFFAOYSA-N	-1	1	310.353	3.442	10	30		DGEEMM
CC(F)(F)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000188562760	432731764	/nfs/dbraw/zinc/73/17/64/432731764.db2.gz	MTLMEUNOXQCSJZ-UHFFFAOYSA-N	-1	1	322.336	3.471	10	30		DGEEMM
Cc1ccc(NN=Cc2ccc([O-])c(Br)c2)nc1	ZINC000727259666	576116235	/nfs/dbraw/zinc/11/62/35/576116235.db2.gz	KDACPZCPKNTSBY-UHFFFAOYSA-N	-1	1	306.163	3.304	10	30		DGEEMM
N#Cc1ccc(NCc2ccc([O-])c(Cl)c2)c([N+](=O)[O-])c1	ZINC000096600953	1198980323	/nfs/dbraw/zinc/98/03/23/1198980323.db2.gz	OMENOXMOSGAELI-UHFFFAOYSA-N	-1	1	303.705	3.438	10	30		DGEEMM
Cc1c(CNC(=O)c2cc([O-])cc(C#N)c2)oc2ccccc12	ZINC000614369995	400887367	/nfs/dbraw/zinc/88/73/67/400887367.db2.gz	NBTJDOZDEFDAHQ-UHFFFAOYSA-N	-1	1	306.321	3.249	10	30		DGEEMM
N#Cc1ccccc1OCCSc1nc(C2CC2)cc(=O)[n-]1	ZINC000191505135	400912726	/nfs/dbraw/zinc/91/27/26/400912726.db2.gz	SVEABGYYKIXYFM-UHFFFAOYSA-N	-1	1	313.382	3.102	10	30		DGEEMM
C=CC[C@H]1CCN(C(=O)c2cc(Cl)c([O-])c(OCC)c2)C1	ZINC000628483796	401606470	/nfs/dbraw/zinc/60/64/70/401606470.db2.gz	WSJKCVTVTBTVLT-NSHDSACASA-N	-1	1	309.793	3.483	10	30		DGEEMM
O=C([O-])CCC(=NNc1ccccc1[N+](=O)[O-])c1cccs1	ZINC000013143321	431550315	/nfs/dbraw/zinc/55/03/15/431550315.db2.gz	TZHMCCRLYFCKON-WJDWOHSUSA-N	-1	1	319.342	3.337	10	30		DGEEMM
C/C(=N/[O-])c1sc(Cn2cnc(Cl)c2Cl)nc1C	ZINC000100016223	431980732	/nfs/dbraw/zinc/98/07/32/431980732.db2.gz	VOPOMBVUSCQNMU-UUASQNMZSA-N	-1	1	305.190	3.201	10	30		DGEEMM
C=CCC1(c2nc(-c3ccc([O-])cc3F)no2)CCOCC1	ZINC000424360189	434710779	/nfs/dbraw/zinc/71/07/79/434710779.db2.gz	RLXVIRWQTATFHC-UHFFFAOYSA-N	-1	1	304.321	3.206	10	30		DGEEMM
C=C(C)C[C@H](C)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1	ZINC000372095377	434796664	/nfs/dbraw/zinc/79/66/64/434796664.db2.gz	OAJUUFKHADYDJK-AWEZNQCLSA-N	-1	1	315.413	3.416	10	30		DGEEMM
C=CC1CCN(Cc2nc3cc(C(=O)[O-])ccc3n2CC)CC1	ZINC000572532943	341410842	/nfs/dbraw/zinc/41/08/42/341410842.db2.gz	KUVUHERJRMOYNM-UHFFFAOYSA-N	-1	1	313.401	3.152	10	30		DGEEMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc(F)c([N+](=O)[O-])c1	ZINC000178944231	534848867	/nfs/dbraw/zinc/84/88/67/534848867.db2.gz	GWODGSAXPWSNFP-NSIKDUERSA-N	-1	1	301.229	3.056	10	30		DGEEMM
COc1cccc2c1OC/C(=C/c1ccc([O-])c(F)c1)C2=O	ZINC000255768218	655896974	/nfs/dbraw/zinc/89/69/74/655896974.db2.gz	GOEFTYMDXKBBRF-XFFZJAGNSA-N	-1	1	300.285	3.199	10	30		DGEEMM
CC#CCCCC(=O)Nc1[nH]c(CCCC)nc1C(=O)OCC	ZINC000191962969	1203287612	/nfs/dbraw/zinc/28/76/12/1203287612.db2.gz	UKEZLNDNMJTIKV-UHFFFAOYSA-N	-1	1	319.405	3.061	10	30		DGEEMM
CO[C@@H](C)c1cccc([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000171013833	400781379	/nfs/dbraw/zinc/78/13/79/400781379.db2.gz	RILFYBSTDNWXKJ-LBPRGKRZSA-N	-1	1	316.382	3.066	10	30		DGEEMM
Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)c1	ZINC000048652196	431929479	/nfs/dbraw/zinc/92/94/79/431929479.db2.gz	DIMZQDLNVWSQSQ-UHFFFAOYSA-N	-1	1	306.774	3.321	10	30		DGEEMM
N#Cc1cccc(OCCSc2nc(C3CC3)cc(=O)[n-]2)c1	ZINC000188141785	432708089	/nfs/dbraw/zinc/70/80/89/432708089.db2.gz	MJAUWUWVEZREEY-UHFFFAOYSA-N	-1	1	313.382	3.102	10	30		DGEEMM
N#Cc1ccc(OCCSc2nc(C3CC3)cc(=O)[n-]2)cc1	ZINC000188142318	323421998	/nfs/dbraw/zinc/42/19/98/323421998.db2.gz	MPRFAXRHMOLJTD-UHFFFAOYSA-N	-1	1	313.382	3.102	10	30		DGEEMM
C=CCCc1ccccc1[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000443415351	527512519	/nfs/dbraw/zinc/51/25/19/527512519.db2.gz	FWHKGXITUFPXGG-UHFFFAOYSA-N	-1	1	312.394	3.478	10	30		DGEEMM
O=C1c2ccc([O-])cc2OC1=Cc1c[nH]c(-c2ccccc2)n1	ZINC000172678384	659348555	/nfs/dbraw/zinc/34/85/55/659348555.db2.gz	CJGJCMKFFSOJNA-LZYBPNLTSA-N	-1	1	304.305	3.399	10	30		DGEEMM
C#C[C@H](CCC)[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl	ZINC000229959928	1202596993	/nfs/dbraw/zinc/59/69/93/1202596993.db2.gz	CYKCKAXKHZHKAO-MRVPVSSYSA-N	-1	1	324.204	3.213	10	30		DGEEMM
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)cc1	ZINC000055547895	400876736	/nfs/dbraw/zinc/87/67/36/400876736.db2.gz	JHVYDXJPFRSREL-UHFFFAOYSA-N	-1	1	322.773	3.021	10	30		DGEEMM
Cc1csc(C(C#N)=C([O-])c2ccc(C3(C#N)CC3)cc2)n1	ZINC000179829365	400881028	/nfs/dbraw/zinc/88/10/28/400881028.db2.gz	SYKIHNLYONFFTQ-CQSZACIVSA-N	-1	1	307.378	3.497	10	30		DGEEMM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(Br)cc1[O-]	ZINC000620305893	401052334	/nfs/dbraw/zinc/05/23/34/401052334.db2.gz	VHMUXTSTCORASI-TXEJJXNPSA-N	-1	1	322.202	3.478	10	30		DGEEMM
C=CC[C@@H]1CCCN(C(=O)c2cnc3nc(C)ccc3c2[O-])C1	ZINC000622144391	401352392	/nfs/dbraw/zinc/35/23/92/401352392.db2.gz	CMPGNQQLLPZRIF-CYBMUJFWSA-N	-1	1	311.385	3.072	10	30		DGEEMM
C=CC[C@@H]1CCCN(C(=O)c2c[n-]c3nc(C)ccc3c2=O)C1	ZINC000622144391	401352393	/nfs/dbraw/zinc/35/23/93/401352393.db2.gz	CMPGNQQLLPZRIF-CYBMUJFWSA-N	-1	1	311.385	3.072	10	30		DGEEMM
C=CC[C@H]1CCN(C(=O)c2ccc(Br)cc2[O-])C1	ZINC000628489801	401607331	/nfs/dbraw/zinc/60/73/31/401607331.db2.gz	HNSZCVXYZXWSTI-JTQLQIEISA-N	-1	1	310.191	3.193	10	30		DGEEMM
C=CCOc1ccccc1CNCc1ccccc1CC(=O)[O-]	ZINC000426712522	433568187	/nfs/dbraw/zinc/56/81/87/433568187.db2.gz	XNXBNAVFDHBZKM-UHFFFAOYSA-N	-1	1	311.381	3.168	10	30		DGEEMM
COc1cc(C#N)ccc1CSc1nc(C2CC2)cc(=O)[n-]1	ZINC000195078562	323486079	/nfs/dbraw/zinc/48/60/79/323486079.db2.gz	PMIWAPUCOXVAPE-UHFFFAOYSA-N	-1	1	313.382	3.232	10	30		DGEEMM
C=CCCCCCNC(=O)CCc1c(C)nc(SC)[n-]c1=O	ZINC000574288412	341754313	/nfs/dbraw/zinc/75/43/13/341754313.db2.gz	NADAKIQZTRRPNX-UHFFFAOYSA-N	-1	1	323.462	3.008	10	30		DGEEMM
COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c([O-])c1O	ZINC000013660070	560220018	/nfs/dbraw/zinc/22/00/18/560220018.db2.gz	IAYOHSHBLLHXFB-CMDGGOBGSA-N	-1	1	300.310	3.011	10	30	biogenic,in-vitro	DGEEMM
Cn1c(=O)sc2cc(/C=C\C(=O)c3ccc([O-])cc3)ccc21	ZINC000588590161	1082824390	/nfs/dbraw/zinc/82/43/90/1082824390.db2.gz	DBRYZYVEXUYOQE-OQFOIZHKSA-N	-1	1	311.362	3.202	10	30		DGEEMM
C[C@H](NC(=O)c1ccc(C#N)c([O-])c1)c1cccc(Cl)c1	ZINC000189860005	432097922	/nfs/dbraw/zinc/09/79/22/432097922.db2.gz	SAVNKPBKGNNGIA-JTQLQIEISA-N	-1	1	300.745	3.408	10	30		DGEEMM
N#CC1CCC(C[N-]S(=O)(=O)c2cc3ccccc3o2)CC1	ZINC000581289329	400352231	/nfs/dbraw/zinc/35/22/31/400352231.db2.gz	QROUSJSTCXVOEQ-UHFFFAOYSA-N	-1	1	318.398	3.041	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1ccsc1Br	ZINC000630459479	401271699	/nfs/dbraw/zinc/27/16/99/401271699.db2.gz	RSZLAPCKGYCCSL-VIFPVBQESA-N	-1	1	304.209	3.020	10	30		DGEEMM
COc1cc(/C=C\C(=O)c2ccc([O-])cc2)cc2c1OCCO2	ZINC000096462908	431951954	/nfs/dbraw/zinc/95/19/54/431951954.db2.gz	QHJYTICXCHYYEW-UQCOIBPSSA-N	-1	1	312.321	3.068	10	30		DGEEMM
Cc1ccc(F)cc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000055555661	431983890	/nfs/dbraw/zinc/98/38/90/431983890.db2.gz	SEQRGUPDJFXRGT-UHFFFAOYSA-N	-1	1	324.764	3.460	10	30		DGEEMM
Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@@H](C)C2	ZINC000189197475	281113840	/nfs/dbraw/zinc/11/38/40/281113840.db2.gz	NPOYBUFSZQRNEX-KPZWWZAWSA-N	-1	1	306.365	3.236	10	30		DGEEMM
Cc1cccc2[nH]cc(CCNC(=O)c3ccc(C#N)c([O-])c3)c21	ZINC000188255665	432714401	/nfs/dbraw/zinc/71/44/01/432714401.db2.gz	SKMVCPMGHUJIBW-UHFFFAOYSA-N	-1	1	319.364	3.026	10	30		DGEEMM
N#Cc1ccc(C(=O)NCc2ccc(C(F)F)cc2)cc1[O-]	ZINC000188805446	432747591	/nfs/dbraw/zinc/74/75/91/432747591.db2.gz	WIZAWBAVNWFAHF-UHFFFAOYSA-N	-1	1	302.280	3.131	10	30		DGEEMM
C=CCCC[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Cl	ZINC000435434677	527233536	/nfs/dbraw/zinc/23/35/36/527233536.db2.gz	ZJWVBYJXEXXNMG-UHFFFAOYSA-N	-1	1	312.193	3.377	10	30		DGEEMM
Cc1cc([O-])c(C(=O)C=Cc2ccc(C(C)(C)C)s2)c(=O)o1	ZINC000178985452	528095579	/nfs/dbraw/zinc/09/55/79/528095579.db2.gz	JKDYNELBFPJWKC-ZKKXHLJNSA-N	-1	1	318.394	3.274	10	30		DGEEMM
Cc1ccc(NN=Cc2cccc(Br)c2[O-])nc1	ZINC000727260517	576116748	/nfs/dbraw/zinc/11/67/48/576116748.db2.gz	YZKNFDYCSKDFCU-UHFFFAOYSA-N	-1	1	306.163	3.304	10	30		DGEEMM
C=C(Br)CSc1nc(C(F)(F)F)cc(=O)[n-]1	ZINC000109714346	632290660	/nfs/dbraw/zinc/29/06/60/632290660.db2.gz	SVMITJHBKYTTRV-UHFFFAOYSA-N	-1	1	315.114	3.202	10	30		DGEEMM
CCCCCCCCOCC(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000161460393	1202682422	/nfs/dbraw/zinc/68/24/22/1202682422.db2.gz	ZRLXZYGQALINDD-UHFFFAOYSA-N	-1	1	322.331	3.139	10	30		DGEEMM
CCc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000005911876	181295595	/nfs/dbraw/zinc/29/55/95/181295595.db2.gz	MQODJVXKQBGBNX-UHFFFAOYSA-N	-1	1	318.398	3.272	10	30		DGEEMM
CCc1ccccc1NC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000005911876	181295596	/nfs/dbraw/zinc/29/55/96/181295596.db2.gz	MQODJVXKQBGBNX-UHFFFAOYSA-N	-1	1	318.398	3.272	10	30		DGEEMM
COCc1ccsc1C([O-])=C(C#N)c1nc2ccccc2[nH]1	ZINC000181392209	228361402	/nfs/dbraw/zinc/36/14/02/228361402.db2.gz	BDKMHJINLLBPQY-NSHDSACASA-N	-1	1	311.366	3.261	10	30		DGEEMM
C=CCOc1ccc(CN[C@@H](C(=O)[O-])c2ccccc2F)cc1	ZINC000426804910	433605695	/nfs/dbraw/zinc/60/56/95/433605695.db2.gz	XEDVOSIOYZJNMV-QGZVFWFLSA-N	-1	1	315.344	3.306	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1c(F)cccc1Br	ZINC000417605174	434461107	/nfs/dbraw/zinc/46/11/07/434461107.db2.gz	ASELQBFPBULCDG-VIFPVBQESA-N	-1	1	316.170	3.097	10	30		DGEEMM
C=C[C@H](CCC(=O)[O-])NCc1csc(-c2ccc(F)cc2)n1	ZINC000417603698	434456947	/nfs/dbraw/zinc/45/69/47/434456947.db2.gz	AADHGXPOLYVCOF-CYBMUJFWSA-N	-1	1	320.389	3.458	10	30		DGEEMM
C=C(C)C[C@H](C)C(=O)NCc1cccc(Br)c1[O-]	ZINC000277389694	337666236	/nfs/dbraw/zinc/66/62/36/337666236.db2.gz	AKSQPZKQHFSHBA-JTQLQIEISA-N	-1	1	312.207	3.373	10	30		DGEEMM
Cn1c(=O)sc2cc(/C=C3/Cc4cc([O-])ccc4C3=O)ccc21	ZINC000193150535	662124209	/nfs/dbraw/zinc/12/42/09/662124209.db2.gz	NNNYHBXVBSRMNQ-SDQBBNPISA-N	-1	1	323.373	3.128	10	30		DGEEMM
C=CC[C@H]1CCN(C(=O)c2cc(Br)ccc2[O-])C1	ZINC000628485100	401606156	/nfs/dbraw/zinc/60/61/56/401606156.db2.gz	CFBLDIYUCWACLM-JTQLQIEISA-N	-1	1	310.191	3.193	10	30		DGEEMM
C=CC[C@@H]1CCN(C(=O)c2cc(Cl)c([O-])c(OCC)c2)C1	ZINC000628483795	401606217	/nfs/dbraw/zinc/60/62/17/401606217.db2.gz	WSJKCVTVTBTVLT-LLVKDONJSA-N	-1	1	309.793	3.483	10	30		DGEEMM
O=C([O-])c1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1	ZINC000033322754	526395706	/nfs/dbraw/zinc/39/57/06/526395706.db2.gz	IHTCRKMFCXCVRX-YVLHZVERSA-N	-1	1	324.365	3.188	10	30		DGEEMM
C#C[C@@](C)(CC)[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl	ZINC000395271559	1176759792	/nfs/dbraw/zinc/75/97/92/1176759792.db2.gz	SEZDHSPLVQTTNG-LBPRGKRZSA-N	-1	1	324.204	3.213	10	30		DGEEMM
N#Cc1ccccc1NC(=O)c1cnc2cc(Cl)ccc2c1[O-]	ZINC000041056005	183160092	/nfs/dbraw/zinc/16/00/92/183160092.db2.gz	OCMCZJNJXROSDM-UHFFFAOYSA-N	-1	1	323.739	3.305	10	30		DGEEMM
Cc1c(C#N)cccc1[N-]S(=O)(=O)c1cccc2ncccc21	ZINC000179025253	267289598	/nfs/dbraw/zinc/28/95/98/267289598.db2.gz	OPLKHXCDVHZNTG-UHFFFAOYSA-N	-1	1	323.377	3.216	10	30		DGEEMM
C=CCCCCCNC(=O)c1c(C)nc(C(C)(C)C)[n-]c1=O	ZINC000515309558	435475177	/nfs/dbraw/zinc/47/51/77/435475177.db2.gz	GUSCJRTUKRHSDD-UHFFFAOYSA-N	-1	1	305.422	3.264	10	30		DGEEMM
COc1c(Br)cc(Br)cc1C=N[O-]	ZINC000252369997	657565126	/nfs/dbraw/zinc/56/51/26/657565126.db2.gz	MVSJGXIBRQAPML-UHFFFAOYSA-N	-1	1	308.957	3.028	10	30		DGEEMM
CCCCCCCS(=O)(=O)[N-]c1cc(C2CC2)nc(C)n1	ZINC000194810520	662173932	/nfs/dbraw/zinc/17/39/32/662173932.db2.gz	BBENFNNXXIBSBQ-UHFFFAOYSA-N	-1	1	311.451	3.375	10	30		DGEEMM
N#Cc1ccsc1[N-]C(=O)c1nscc1Br	ZINC000404792364	1094269156	/nfs/dbraw/zinc/26/91/56/1094269156.db2.gz	FTKUJKGSLRWOJH-UHFFFAOYSA-N	-1	1	314.189	3.091	10	30		DGEEMM
C=CC[C@H]1CCCN(C(=O)c2cc(Cl)c([O-])c(OC)c2)C1	ZINC000617787721	400455091	/nfs/dbraw/zinc/45/50/91/400455091.db2.gz	VOMZWOYCFGWDCR-NSHDSACASA-N	-1	1	309.793	3.483	10	30		DGEEMM
C=CCN(Cc1ccccc1)C(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000078553936	431683708	/nfs/dbraw/zinc/68/37/08/431683708.db2.gz	NDVFHRPTDGELIX-UHFFFAOYSA-N	-1	1	319.364	3.164	10	30		DGEEMM
C[C@H](CNC(=O)c1ccc(C#N)c([O-])c1)c1ccc(F)cc1F	ZINC000188596383	432733669	/nfs/dbraw/zinc/73/36/69/432733669.db2.gz	VFHYFXXWIIMBAS-SNVBAGLBSA-N	-1	1	316.307	3.076	10	30		DGEEMM
C=C[C@@H](CCC(=O)[O-])NCc1cscc1Br	ZINC000417605742	546801362	/nfs/dbraw/zinc/80/13/62/546801362.db2.gz	CEUFIQFVCAIJPO-VIFPVBQESA-N	-1	1	304.209	3.020	10	30		DGEEMM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(Cl)c([O-])c(OC)c1	ZINC000620314541	401055190	/nfs/dbraw/zinc/05/51/90/401055190.db2.gz	KLPIOPOLLQHBBJ-TXEJJXNPSA-N	-1	1	307.777	3.377	10	30		DGEEMM
Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccc2ncccc21	ZINC000170664054	228267969	/nfs/dbraw/zinc/26/79/69/228267969.db2.gz	GHJVOSMRJADJMG-UHFFFAOYSA-N	-1	1	323.377	3.216	10	30		DGEEMM
N#CC(=C([O-])c1scnc1C1CC1)c1nc2ccccc2[nH]1	ZINC000089964422	431887549	/nfs/dbraw/zinc/88/75/49/431887549.db2.gz	CVIPIVABQKICGJ-SNVBAGLBSA-N	-1	1	308.366	3.387	10	30		DGEEMM
C=CCN(Cc1ccccc1F)C(=O)c1ncc(C)cc1[O-]	ZINC000358626393	526365380	/nfs/dbraw/zinc/36/53/80/526365380.db2.gz	IAUAOXRLMREDJT-UHFFFAOYSA-N	-1	1	300.333	3.063	10	30		DGEEMM