smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(C(C)=NNc2nnc(SCC#N)[n-]2)c(OC)c1	ZINC000020608316	523363290	/nfs/dbraw/zinc/36/32/90/523363290.db2.gz	IDJUFFVJVXWFCY-RQZCQDPDSA-N	-1	1	332.389	2.274	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908693	277873481	/nfs/dbraw/zinc/87/34/81/277873481.db2.gz	KKHJGBIRUSYQPY-JCKWVBRZSA-N	-1	1	346.358	2.039	40	30		EEEBMM
COc1ccccc1[N-]/N=C(\C(C)=O)S(=O)(=O)c1ccccc1	ZINC000016138741	462970790	/nfs/dbraw/zinc/97/07/90/462970790.db2.gz	GNZHSTMGAMORJF-FBMGVBCBSA-N	-1	1	332.381	2.484	40	30		EEEBMM
COc1ccccc1N=NC(=C(C)[O-])S(=O)(=O)c1ccccc1	ZINC000016138741	462970796	/nfs/dbraw/zinc/97/07/96/462970796.db2.gz	GNZHSTMGAMORJF-FBMGVBCBSA-N	-1	1	332.381	2.484	40	30		EEEBMM
C=CCOC(=O)[C@@H]1[C@H](c2cccc(F)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000245232028	464468985	/nfs/dbraw/zinc/46/89/85/464468985.db2.gz	NWUXBZWNOPUFOF-XUWXXGDYSA-N	-1	1	346.358	2.039	40	30		EEEBMM
C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nc4ncccn4n3)sc2C1	ZINC000000924006	278617720	/nfs/dbraw/zinc/61/77/20/278617720.db2.gz	HWTLQDHPLIFPBU-SECBINFHSA-N	-1	1	338.396	2.435	40	30		EEEBMM
COCc1cc(C)nc(NN=Cc2ccc([O-])c([N+](=O)[O-])c2)c1C#N	ZINC000035183083	522917849	/nfs/dbraw/zinc/91/78/49/522917849.db2.gz	ORTLGENQKQWPEG-LSCVHKIXSA-N	-1	1	341.327	2.468	40	30		EEEBMM
C=CCN1C(=O)/C(=C\c2cn(CC)c3ccccc23)C(=O)[N-]C1=S	ZINC000013546650	258017127	/nfs/dbraw/zinc/01/71/27/258017127.db2.gz	KMNSTRMEICBSPJ-UVTDQMKNSA-N	-1	1	339.420	2.474	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=O)C(=C(C)[O-])C(=O)C[C@H]1O2	ZINC000100069110	278241741	/nfs/dbraw/zinc/24/17/41/278241741.db2.gz	UCEDYRRYYRYVBN-MGNBDDOMSA-N	-1	1	346.335	2.001	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=O)C(C(C)=O)=C([O-])C[C@H]1O2	ZINC000100069110	278241742	/nfs/dbraw/zinc/24/17/42/278241742.db2.gz	UCEDYRRYYRYVBN-MGNBDDOMSA-N	-1	1	346.335	2.001	40	30		EEEBMM
COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc([N+](=O)[O-])c1[O-]	ZINC000408748933	466683041	/nfs/dbraw/zinc/68/30/41/466683041.db2.gz	CTWGIOBGEMCLLG-UUASQNMZSA-N	-1	1	333.260	2.058	40	30		EEEBMM
C=CCN1C(=O)/C(=C/C=C/c2ccc(OC)cc2)C(=O)[N-]C1=S	ZINC000408965750	466684743	/nfs/dbraw/zinc/68/47/43/466684743.db2.gz	LTTBOAUZHRLCEM-GQLYJEGOSA-N	-1	1	328.393	2.064	40	30		EEEBMM
CC(=O)C(=Cn1ccc(=O)[n-]c1=S)C(=O)Nc1ccccc1C	ZINC000001636495	462585150	/nfs/dbraw/zinc/58/51/50/462585150.db2.gz	AIPBUQXGTQFABG-XFXZXTDPSA-N	-1	1	329.381	2.283	40	30		EEEBMM
Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc2oc(=O)n(C)c2c1	ZINC000096419228	218782733	/nfs/dbraw/zinc/78/27/33/218782733.db2.gz	SEQXEAICGLQWRO-UHFFFAOYSA-N	-1	1	343.364	2.112	40	30		EEEBMM
C=CCN1C(=O)/C(=C/c2c(C)n(C)c3ccccc23)C(=O)[N-]C1=S	ZINC000225815453	464182020	/nfs/dbraw/zinc/18/20/20/464182020.db2.gz	ZQLSUHFDLGPGDY-GXDHUFHOSA-N	-1	1	339.420	2.299	40	30		EEEBMM
C=C(C)CN(Cc1ccccc1)C(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000390833270	467414504	/nfs/dbraw/zinc/41/45/04/467414504.db2.gz	FLAILVAQWLFNDU-UHFFFAOYSA-N	-1	1	348.424	2.406	40	30		EEEBMM
CC(=NN=C1NC(=O)C(CC(=O)[O-])S1)c1ccc([N+](=O)[O-])cc1	ZINC000006562211	462691090	/nfs/dbraw/zinc/69/10/90/462691090.db2.gz	GAQIQUXIXFUGAG-VNCYPQDWSA-N	-1	1	336.329	2.221	40	30		EEEBMM
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)[O-])cs3)n2)C1	ZINC000585291918	469010676	/nfs/dbraw/zinc/01/06/76/469010676.db2.gz	HCCHICJUBPENBS-JTQLQIEISA-N	-1	1	344.400	2.078	40	30		EEEBMM
COc1cc(CN=Nc2nn[n-]n2)ccc1OCc1ccc(F)cc1	ZINC000016214645	521995564	/nfs/dbraw/zinc/99/55/64/521995564.db2.gz	GILKSRADBGPUMF-GIJQJNRQSA-N	-1	1	342.334	2.372	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908703	277873689	/nfs/dbraw/zinc/87/36/89/277873689.db2.gz	KKHJGBIRUSYQPY-DDUZABMNSA-N	-1	1	346.358	2.039	40	30		EEEBMM
Fc1ccccc1Cn1cc(CN=Nc2nn[n-]n2)c2ccccc21	ZINC000408977208	466684811	/nfs/dbraw/zinc/68/48/11/466684811.db2.gz	VXKAWOZRLFBPAQ-DJKKODMXSA-N	-1	1	335.346	2.788	40	30		EEEBMM
C[C@@H]1Oc2ccc(S(=O)(=O)[N-]c3cccc(C#N)c3)cc2NC1=O	ZINC000071538705	463417146	/nfs/dbraw/zinc/41/71/46/463417146.db2.gz	IAJXRCBQIRZOHM-JTQLQIEISA-N	-1	1	343.364	2.078	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@H](c2ccc(F)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908698	210319339	/nfs/dbraw/zinc/31/93/39/210319339.db2.gz	KKHJGBIRUSYQPY-SIIHOXLZSA-N	-1	1	346.358	2.039	40	30		EEEBMM
C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nc4ncccn4n3)sc2C1	ZINC000000924004	279765261	/nfs/dbraw/zinc/76/52/61/279765261.db2.gz	HWTLQDHPLIFPBU-VIFPVBQESA-N	-1	1	338.396	2.435	40	30		EEEBMM
C=CCC1([C@H](CC(=O)CCC)c2ccccc2)C(=O)[N-]C(=O)NC1=O	ZINC000003022493	277826223	/nfs/dbraw/zinc/82/62/23/277826223.db2.gz	MAMHNWXQNRQJGV-OAHLLOKOSA-N	-1	1	342.395	2.458	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908688	277873374	/nfs/dbraw/zinc/87/33/74/277873374.db2.gz	KKHJGBIRUSYQPY-JOQOYGCGSA-N	-1	1	346.358	2.039	40	30		EEEBMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000239331271	277873485	/nfs/dbraw/zinc/87/34/85/277873485.db2.gz	KKHJGBIRUSYQPY-XUWXXGDYSA-N	-1	1	346.358	2.039	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@@H](c2cccc(F)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908713	462640989	/nfs/dbraw/zinc/64/09/89/462640989.db2.gz	NWUXBZWNOPUFOF-JCKWVBRZSA-N	-1	1	346.358	2.039	40	30		EEEBMM
C#CCn1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)c2ccccc21	ZINC000408901859	466683330	/nfs/dbraw/zinc/68/33/30/466683330.db2.gz	HZJMNLLCOBAQHY-RVDMUPIBSA-N	-1	1	349.415	2.087	40	30		EEEBMM
C=CCn1c([C@@H](CO)NC(=O)c2ccccc2Cl)n[n-]c1=S	ZINC000085400169	201369320	/nfs/dbraw/zinc/36/93/20/201369320.db2.gz	CYJKOTIOBADHCF-LLVKDONJSA-N	-1	1	338.820	2.243	40	30		EEEBMM
CC(C)(C)c1ccc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000013547920	462895997	/nfs/dbraw/zinc/89/59/97/462895997.db2.gz	JFDDJSKMDIURAZ-CHROMADKSA-N	-1	1	333.413	2.380	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@@H](c2cccc(F)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908709	210319293	/nfs/dbraw/zinc/31/92/93/210319293.db2.gz	NWUXBZWNOPUFOF-JOQOYGCGSA-N	-1	1	346.358	2.039	40	30		EEEBMM
CS[C@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716460	462623477	/nfs/dbraw/zinc/62/34/77/462623477.db2.gz	MSPSQTCTVRCFMQ-LBPRGKRZSA-N	-1	1	339.335	2.076	40	30		EEEBMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000239331272	464442121	/nfs/dbraw/zinc/44/21/21/464442121.db2.gz	KKHJGBIRUSYQPY-YEWWUXTCSA-N	-1	1	346.358	2.039	40	30		EEEBMM
Cc1nccn1-c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cn1	ZINC000078556740	217077359	/nfs/dbraw/zinc/07/73/59/217077359.db2.gz	VKVLQAOEMFEXLO-UHFFFAOYSA-N	-1	1	339.380	2.248	40	30		EEEBMM
Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccccn1	ZINC000032616718	463382635	/nfs/dbraw/zinc/38/26/35/463382635.db2.gz	JJLSIKCKQVLHJY-AWQFTUOYSA-N	-1	1	335.392	2.237	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=O)C(=C(C)[O-])C(=O)C[C@@H]1O2	ZINC000001563322	278241769	/nfs/dbraw/zinc/24/17/69/278241769.db2.gz	UCEDYRRYYRYVBN-XTZNXHDOSA-N	-1	1	346.335	2.001	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=O)C(C(C)=O)=C([O-])C[C@@H]1O2	ZINC000001563322	278241772	/nfs/dbraw/zinc/24/17/72/278241772.db2.gz	UCEDYRRYYRYVBN-XTZNXHDOSA-N	-1	1	346.335	2.001	40	30		EEEBMM
C=CCC1(CC=C)CCN1C(=O)Cc1c(C)nc(SC)[n-]c1=O	ZINC000012325737	211348462	/nfs/dbraw/zinc/34/84/62/211348462.db2.gz	WKRGVDQUZGMRGL-UHFFFAOYSA-N	-1	1	333.457	2.466	40	30		EEEBMM
COc1ccc2nc(Nc3nc(C)c(CC#N)c(=O)[n-]3)nc(C)c2c1	ZINC000020673275	212161763	/nfs/dbraw/zinc/16/17/63/212161763.db2.gz	YNZRYAAOWXPGGD-UHFFFAOYSA-N	-1	1	336.355	2.148	40	30		EEEBMM
C[C@H]1Oc2ccc(S(=O)(=O)[N-]c3cccc(C#N)c3)cc2NC1=O	ZINC000071538704	463418163	/nfs/dbraw/zinc/41/81/63/463418163.db2.gz	IAJXRCBQIRZOHM-SNVBAGLBSA-N	-1	1	343.364	2.078	40	30		EEEBMM
C=CCOC(=O)[C@@H]1[C@@H](c2cccc(F)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000245232030	464468967	/nfs/dbraw/zinc/46/89/67/464468967.db2.gz	NWUXBZWNOPUFOF-YEWWUXTCSA-N	-1	1	346.358	2.039	40	30		EEEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(F)cc1)CC(=O)N2	ZINC000004944202	210334724	/nfs/dbraw/zinc/33/47/24/210334724.db2.gz	WSOCOXKNJJHWPM-LLVKDONJSA-N	-1	1	329.356	2.108	40	30		EEEBMM
Cc1cc([O-])c(C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)c(=O)o1	ZINC000047748890	462820244	/nfs/dbraw/zinc/82/02/44/462820244.db2.gz	UCAXITYQETVWCM-FAAWYNLUSA-N	-1	1	348.738	2.339	40	30		EEEBMM
CCC1N=NC(=S)N1N=Cc1ccc([O-])c(Br)c1	ZINC000408871577	466683369	/nfs/dbraw/zinc/68/33/69/466683369.db2.gz	ZAXSESMTYSTJJG-AWNIVKPZSA-N	-1	1	327.207	2.480	40	30		EEEBMM
C=CCOc1ccc2ccccc2c1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408875182	257887095	/nfs/dbraw/zinc/88/70/95/257887095.db2.gz	GTZCLCHWLWDULJ-UHFFFAOYSA-N	-1	1	338.388	2.319	40	30		EEEBMM
N#C[C@]12C(=C([O-])c3ccc(Br)cc3)[C@@]1(C#N)C(=N)NC2=O	ZINC000207739429	464100373	/nfs/dbraw/zinc/10/03/73/464100373.db2.gz	OADMINUTWYYZFK-DDTOSNHZSA-N	-1	1	343.140	2.229	40	30		EEEBMM
CS[C@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716438	462623952	/nfs/dbraw/zinc/62/39/52/462623952.db2.gz	ULRGIGGHOYJRPN-INIZCTEOSA-N	-1	1	337.397	2.421	40	30		EEEBMM
Cn1ccc2ccc([N-]S(=O)(=O)c3cccc(C#N)c3)cc2c1=O	ZINC000330032908	258002279	/nfs/dbraw/zinc/00/22/79/258002279.db2.gz	UJNBTJFMGQPYJN-UHFFFAOYSA-N	-1	1	339.376	2.211	40	30		EEEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OC(C)C)C(=O)[N-]C1=S	ZINC000223250424	464138927	/nfs/dbraw/zinc/13/89/27/464138927.db2.gz	VMZWAVYFTAMBPX-JLHYYAGUSA-N	-1	1	330.409	2.287	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@H](c2cccc(F)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908724	462641042	/nfs/dbraw/zinc/64/10/42/462641042.db2.gz	NWUXBZWNOPUFOF-DDUZABMNSA-N	-1	1	346.358	2.039	40	30		EEEBMM
CC(=O)C(=Cc1c([O-])[nH]c2ncccc2c1=O)C(=O)c1ccccc1	ZINC000033744042	463424211	/nfs/dbraw/zinc/42/42/11/463424211.db2.gz	HRPYMBMCLCHICW-GXDHUFHOSA-N	-1	1	334.331	2.484	40	30		EEEBMM
C=CCNC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)cc2)c1	ZINC000224036343	464148029	/nfs/dbraw/zinc/14/80/29/464148029.db2.gz	SGQVTMGOXXORMC-UHFFFAOYSA-N	-1	1	346.408	2.412	40	30		EEEBMM
CN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000100436041	277217086	/nfs/dbraw/zinc/21/70/86/277217086.db2.gz	OWJHNCCIYIXONQ-SAPNQHFASA-N	-1	1	341.283	2.296	40	30		EEEBMM
CC(=NN=C1NC(=O)C(CC(=O)[O-])S1)c1ccc([N+](=O)[O-])cc1	ZINC000006562215	462691040	/nfs/dbraw/zinc/69/10/40/462691040.db2.gz	GAQIQUXIXFUGAG-CBQSTYFFSA-N	-1	1	336.329	2.221	40	30		EEEBMM
CCOC(=O)N=C([N-]C(=O)OCC)c1ccc(N2CCOCC2)cc1	ZINC000005585689	462664241	/nfs/dbraw/zinc/66/42/41/462664241.db2.gz	AYELJCFFPVFWII-UHFFFAOYSA-N	-1	1	349.387	2.172	40	30		EEEBMM
C=CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000009235071	211055843	/nfs/dbraw/zinc/05/58/43/211055843.db2.gz	JFZVMBGEIFPVOK-FNORWQNLSA-N	-1	1	345.311	2.128	40	30		EEEBMM
O=C1CSC(=S)N1/N=C\c1ccc([O-])c(Br)c1	ZINC000409346573	466686367	/nfs/dbraw/zinc/68/63/67/466686367.db2.gz	NESFZJCMIWSGQS-QCDXTXTGSA-N	-1	1	331.216	2.349	40	30		EEEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000055664167	214337036	/nfs/dbraw/zinc/33/70/36/214337036.db2.gz	XPOIMOAAZOOWQE-UHFFFAOYSA-N	-1	1	346.408	2.412	40	30		EEEBMM
CS[C@@H]1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716437	462623869	/nfs/dbraw/zinc/62/38/69/462623869.db2.gz	ULRGIGGHOYJRPN-MRXNPFEDSA-N	-1	1	337.397	2.421	40	30		EEEBMM
CC#CC(=O)N(C)Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000330032855	258002463	/nfs/dbraw/zinc/00/24/63/258002463.db2.gz	SJCFTGCZOJNVRN-UHFFFAOYSA-N	-1	1	342.420	2.469	40	30		EEEBMM
C=CCC1([C@H](CC(=O)CC)c2ccccc2)C(=O)[N-]C(=O)NC1=O	ZINC000059369449	463643087	/nfs/dbraw/zinc/64/30/87/463643087.db2.gz	KVSVVRONVLHFSR-CQSZACIVSA-N	-1	1	328.368	2.068	40	30		EEEBMM
CS[C@H]1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716466	462623510	/nfs/dbraw/zinc/62/35/10/462623510.db2.gz	SLPNJVAYWKXVEG-KRWDZBQOSA-N	-1	1	348.424	2.223	40	30		EEEBMM
Cc1ccsc1C[N-]S(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-]	ZINC000096421225	463252683	/nfs/dbraw/zinc/25/26/83/463252683.db2.gz	SZALRTSYGQTWJN-UHFFFAOYSA-N	-1	1	337.382	2.315	40	30		EEEBMM
C=CCN1C(=O)/C(=C/c2ccc(OC(C)C)cc2)C(=O)[N-]C1=S	ZINC000225228937	464154155	/nfs/dbraw/zinc/15/41/55/464154155.db2.gz	HGKDSGZBXXJWMS-GXDHUFHOSA-N	-1	1	330.409	2.287	40	30		EEEBMM
C=CCn1c(=O)c(C(=O)Nc2ncccc2O)c([O-])c2ccccc21	ZINC000005817024	1351734565	/nfs/dbraw/zinc/73/45/65/1351734565.db2.gz	FWWXFRJDMGHDEZ-UHFFFAOYSA-N	-1	1	337.335	2.246	40	30		EEEBMM
CC(C)(C)c1ccc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000013547918	462895720	/nfs/dbraw/zinc/89/57/20/462895720.db2.gz	JFDDJSKMDIURAZ-AXIYWZQUSA-N	-1	1	333.413	2.380	40	30		EEEBMM
C=CCC1([C@@H](CC(=O)CCC)c2ccccc2)C(=O)[N-]C(=O)NC1=O	ZINC000005002807	210357682	/nfs/dbraw/zinc/35/76/82/210357682.db2.gz	MAMHNWXQNRQJGV-HNNXBMFYSA-N	-1	1	342.395	2.458	40	30		EEEBMM
CS[C@@H]1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716465	462623939	/nfs/dbraw/zinc/62/39/39/462623939.db2.gz	SLPNJVAYWKXVEG-QGZVFWFLSA-N	-1	1	348.424	2.223	40	30		EEEBMM
C=CCn1c([C@H](CO)NC(=O)c2ccccc2Cl)n[n-]c1=S	ZINC000085400171	462543751	/nfs/dbraw/zinc/54/37/51/462543751.db2.gz	CYJKOTIOBADHCF-NSHDSACASA-N	-1	1	338.820	2.243	40	30		EEEBMM
C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(Cl)cc1	ZINC000009189447	211050367	/nfs/dbraw/zinc/05/03/67/211050367.db2.gz	VYKAUZXSJNDTEF-QOZZSIDGSA-N	-1	1	325.777	2.126	40	30		EEEBMM
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)[O-])cs3)n2)C1	ZINC000585291922	469010642	/nfs/dbraw/zinc/01/06/42/469010642.db2.gz	HCCHICJUBPENBS-SNVBAGLBSA-N	-1	1	344.400	2.078	40	30		EEEBMM
C=CCC1([C@@H](CC(=O)CC)c2ccccc2)C(=O)[N-]C(=O)NC1=O	ZINC000059369447	463643432	/nfs/dbraw/zinc/64/34/32/463643432.db2.gz	KVSVVRONVLHFSR-AWEZNQCLSA-N	-1	1	328.368	2.068	40	30		EEEBMM
CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc([N+](=O)[O-])c1[O-]	ZINC000408911732	466682815	/nfs/dbraw/zinc/68/28/15/466682815.db2.gz	OHUNOKROIDBRJS-APSNUPSMSA-N	-1	1	347.287	2.448	40	30		EEEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1C)CC(=O)N2	ZINC000004944194	210335143	/nfs/dbraw/zinc/33/51/43/210335143.db2.gz	YUMDZXKWWHLIKD-LBPRGKRZSA-N	-1	1	325.393	2.278	40	30		EEEBMM
CS[C@@H]1C(C(=O)c2cccnc2)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716467	462624031	/nfs/dbraw/zinc/62/40/31/462624031.db2.gz	FSPNCHUHBULNRD-QGZVFWFLSA-N	-1	1	348.424	2.223	40	30		EEEBMM
C=CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)C(=O)[N-]C1=S	ZINC000408902586	466683401	/nfs/dbraw/zinc/68/34/01/466683401.db2.gz	KQFRWGVZTJBTPF-ACCUITESSA-N	-1	1	345.424	2.083	40	30		EEEBMM
COc1ccc(/C(CN2CCN(C(=O)OC(C)(C)C)CC2)=N/[O-])cc1	ZINC000022113550	212278383	/nfs/dbraw/zinc/27/83/83/212278383.db2.gz	WJIZHULBSSWCEO-KNTRCKAVSA-N	-1	1	349.431	2.426	40	30		EEEBMM
COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)c1	ZINC000029967302	463283352	/nfs/dbraw/zinc/28/33/52/463283352.db2.gz	JHTJTNGKXORRJA-UHFFFAOYSA-N	-1	1	330.365	2.340	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=O)C(=C(C)[O-])C(=O)C[C@H]1O2	ZINC000001563323	278241826	/nfs/dbraw/zinc/24/18/26/278241826.db2.gz	UCEDYRRYYRYVBN-MLCYQJTMSA-N	-1	1	346.335	2.001	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=O)C(C(C)=O)=C([O-])C[C@H]1O2	ZINC000001563323	278241828	/nfs/dbraw/zinc/24/18/28/278241828.db2.gz	UCEDYRRYYRYVBN-MLCYQJTMSA-N	-1	1	346.335	2.001	40	30		EEEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1C)CC(=O)N2	ZINC000004944195	210335138	/nfs/dbraw/zinc/33/51/38/210335138.db2.gz	YUMDZXKWWHLIKD-GFCCVEGCSA-N	-1	1	325.393	2.278	40	30		EEEBMM
C=CCOC(=O)[C@H]1[C@H](c2cccc(F)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908717	462641195	/nfs/dbraw/zinc/64/11/95/462641195.db2.gz	NWUXBZWNOPUFOF-SIIHOXLZSA-N	-1	1	346.358	2.039	40	30		EEEBMM
C=CCN1C(=O)/C(=C/c2cccn2-c2ccccc2)C(=O)[N-]C1=S	ZINC000408901035	466683384	/nfs/dbraw/zinc/68/33/84/466683384.db2.gz	BRNNSURRPGSMQQ-NTCAYCPXSA-N	-1	1	337.404	2.290	40	30		EEEBMM
C=CCn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21	ZINC000408914252	257886051	/nfs/dbraw/zinc/88/60/51/257886051.db2.gz	XNJTUSIRJYXQME-UKTHLTGXSA-N	-1	1	325.393	2.084	40	30		EEEBMM
N#Cc1ccc(CS(=O)(=O)[N-]c2cnn(-c3ccccn3)c2)cc1	ZINC000097231038	463350807	/nfs/dbraw/zinc/35/08/07/463350807.db2.gz	JCVYUVSDZMUXDX-UHFFFAOYSA-N	-1	1	339.380	2.081	40	30		EEEBMM
C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000409040727	466684044	/nfs/dbraw/zinc/68/40/44/466684044.db2.gz	HWTRIKZAUSUBSM-UHFFFAOYSA-N	-1	1	341.150	2.308	40	30		EEEBMM
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000409040727	466684049	/nfs/dbraw/zinc/68/40/49/466684049.db2.gz	HWTRIKZAUSUBSM-UHFFFAOYSA-N	-1	1	341.150	2.308	40	30		EEEBMM
CS[C@H]1C(C(=O)c2cccnc2)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716468	462624042	/nfs/dbraw/zinc/62/40/42/462624042.db2.gz	FSPNCHUHBULNRD-KRWDZBQOSA-N	-1	1	348.424	2.223	40	30		EEEBMM
CC(C)C1=C([O-])C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C	ZINC000034182974	463427076	/nfs/dbraw/zinc/42/70/76/463427076.db2.gz	QPJRFHRTQNTKHS-ZNWBIBPKSA-N	-1	1	348.439	2.471	40	30		EEEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(C(C)C)c2C)C(=O)[N-]C1=S	ZINC000408967812	466684010	/nfs/dbraw/zinc/68/40/10/466684010.db2.gz	XKJWCEBCOWZJBW-NTEUORMPSA-N	-1	1	331.441	2.499	40	30		EEEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(F)cc1)CC(=O)N2	ZINC000004944203	462641110	/nfs/dbraw/zinc/64/11/10/462641110.db2.gz	WSOCOXKNJJHWPM-NSHDSACASA-N	-1	1	329.356	2.108	40	30		EEEBMM
N#Cc1cccnc1NCC[N-]S(=O)(=O)c1cc2ccccc2o1	ZINC000096461078	237060804	/nfs/dbraw/zinc/06/08/04/237060804.db2.gz	FQNRMUHIVQMIIQ-UHFFFAOYSA-N	-1	1	342.380	2.090	40	30		EEEBMM
Cc1ccccc1N=Cc1c([O-])n(-c2ccc(F)cc2)c(=O)[nH]c1=O	ZINC000100967376	204000321	/nfs/dbraw/zinc/00/03/21/204000321.db2.gz	NYFHYUJWJNXSMH-JMIUGGIZSA-N	-1	1	339.326	2.430	40	30		EEEBMM
COc1ccc2ccccc2c1CN=Nc1nc2c([n-]1)nc[nH]c2=O	ZINC000006621686	462693345	/nfs/dbraw/zinc/69/33/45/462693345.db2.gz	XMEUQWSCNHFEJC-DNTJNYDQSA-N	-1	1	334.339	2.254	40	30		EEEBMM
COCc1cc(C)nc(NN=Cc2ccc([O-])c([N+](=O)[O-])c2)c1C#N	ZINC000059433707	463642949	/nfs/dbraw/zinc/64/29/49/463642949.db2.gz	ORTLGENQKQWPEG-QGMBQPNBSA-N	-1	1	341.327	2.468	40	30		EEEBMM
COc1ccc(C(C)=NNc2nnc(SCC#N)[n-]2)c(OC)c1	ZINC000006854973	523365290	/nfs/dbraw/zinc/36/52/90/523365290.db2.gz	IDJUFFVJVXWFCY-MFOYZWKCSA-N	-1	1	332.389	2.274	40	30		EEEBMM
Cc1cc([O-])c(C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)c(=O)o1	ZINC000047748893	204339048	/nfs/dbraw/zinc/33/90/48/204339048.db2.gz	UCAXITYQETVWCM-XYBNCVKDSA-N	-1	1	348.738	2.339	40	30		EEEBMM
NC(=Nc1nc2ccccc2o1)NC([O-])=Cc1ccc([N+](=O)[O-])cc1	ZINC000059428117	463642647	/nfs/dbraw/zinc/64/26/47/463642647.db2.gz	JZMHZNYWNSYUOV-UHFFFAOYSA-N	-1	1	339.311	2.232	40	30		EEEBMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1	ZINC000224219054	464149328	/nfs/dbraw/zinc/14/93/28/464149328.db2.gz	IXIADYBOJIHYPL-SDNWHVSQSA-N	-1	1	328.393	2.064	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=O)C(=C(C)[O-])C(=O)C[C@@H]1O2	ZINC000001563320	278241816	/nfs/dbraw/zinc/24/18/16/278241816.db2.gz	UCEDYRRYYRYVBN-YPMLDQLKSA-N	-1	1	346.335	2.001	40	30		EEEBMM
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=O)C(C(C)=O)=C([O-])C[C@@H]1O2	ZINC000001563320	278241817	/nfs/dbraw/zinc/24/18/17/278241817.db2.gz	UCEDYRRYYRYVBN-YPMLDQLKSA-N	-1	1	346.335	2.001	40	30		EEEBMM
N#Cc1cccnc1N1CCCN(C(=O)c2ccc([O-])cc2F)CC1	ZINC000195569656	464079205	/nfs/dbraw/zinc/07/92/05/464079205.db2.gz	ROEVLRRGISGYMV-UHFFFAOYSA-N	-1	1	340.358	2.150	40	30		EEEBMM
C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000409057759	466685915	/nfs/dbraw/zinc/68/59/15/466685915.db2.gz	QROCCHDOVFIZHM-UHFFFAOYSA-N	-1	1	341.150	2.308	40	30		EEEBMM
C=CCOc1c(Cl)cc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000409057759	466685917	/nfs/dbraw/zinc/68/59/17/466685917.db2.gz	QROCCHDOVFIZHM-UHFFFAOYSA-N	-1	1	341.150	2.308	40	30		EEEBMM
C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(Cl)cc1	ZINC000009189448	211050167	/nfs/dbraw/zinc/05/01/67/211050167.db2.gz	VYKAUZXSJNDTEF-SMUOPJFFSA-N	-1	1	325.777	2.126	40	30		EEEBMM
C/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1N=C1CCCC1	ZINC000006435171	462685208	/nfs/dbraw/zinc/68/52/08/462685208.db2.gz	MGRPQSIJHHNBNW-VLGSPTGOSA-N	-1	1	330.413	2.330	40	30		EEEBMM
CS[C@@H]1C(C(=O)C(F)(F)F)=C(CC(=O)[O-])C(=O)N1CC(C)C	ZINC000062716459	462624007	/nfs/dbraw/zinc/62/40/07/462624007.db2.gz	MSPSQTCTVRCFMQ-GFCCVEGCSA-N	-1	1	339.335	2.076	40	30		EEEBMM
C=CCN1C(=O)/C(=C/c2ccc(OC)c(Cl)c2)C(=O)[N-]C1=S	ZINC000223032239	464135803	/nfs/dbraw/zinc/13/58/03/464135803.db2.gz	FFCWVJVWUGIHJD-JXMROGBWSA-N	-1	1	336.800	2.161	40	30		EEEBMM
COc1cccc2c(C)nc(Nc3nc(C)c(CC#N)c(=O)[n-]3)nc12	ZINC000020673251	212162586	/nfs/dbraw/zinc/16/25/86/212162586.db2.gz	NAOLQQZYSCOINA-UHFFFAOYSA-N	-1	1	336.355	2.148	40	30		EEEBMM