smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCC#N	ZINC000012371659	401783700	/nfs/dbraw/zinc/78/37/00/401783700.db2.gz	UFRRMTWZHREDIA-YFHOEESVSA-N	-1	1	306.368	2.086	50	30		DEEAMM
C=CCN1C(=O)/C(=C\c2cccc(Cl)c2)C(=O)[N-]C1=S	ZINC000012343716	401784158	/nfs/dbraw/zinc/78/41/58/401784158.db2.gz	UBQKURQFJVUKLQ-FLIBITNWSA-N	-1	1	306.774	2.153	50	30		DEEAMM
CCc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000252632865	402659764	/nfs/dbraw/zinc/65/97/64/402659764.db2.gz	VXRHZRFQPWQDJW-LBPRGKRZSA-N	-1	1	319.386	2.035	50	30		DEEAMM
CCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000110516917	424851516	/nfs/dbraw/zinc/85/15/16/424851516.db2.gz	AZTGECICMILNBR-HWYHOQROSA-N	-1	1	300.310	2.314	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(Br)s2)n1	ZINC000008690901	278623437	/nfs/dbraw/zinc/62/34/37/278623437.db2.gz	FEGSLDKUUMSUKO-LFYBBSHMSA-N	-1	1	313.180	2.348	50	30		DEEAMM
Cc1ccc(C([O-])=C(C#N)c2nnnn2-c2ccccc2)cc1	ZINC000016291745	401818663	/nfs/dbraw/zinc/81/86/63/401818663.db2.gz	AQROZNLHZCPVIO-HNNXBMFYSA-N	-1	1	303.325	2.461	50	30		DEEAMM
CCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000105508289	402208305	/nfs/dbraw/zinc/20/83/05/402208305.db2.gz	AZTGECICMILNBR-YXMGTMDOSA-N	-1	1	300.310	2.314	50	30		DEEAMM
C[C@H](C(=O)[N-]S(C)(=O)=O)N1CCC(Cc2ccccc2)CC1	ZINC000097142066	185414846	/nfs/dbraw/zinc/41/48/46/185414846.db2.gz	NWMNIQRQJXXAAF-CYBMUJFWSA-N	-1	1	324.446	2.246	50	30		DEEAMM
Cc1cc(S(=O)(=O)[N-]C(=O)c2cccc3cn[nH]c32)c(C)o1	ZINC000097035230	402100802	/nfs/dbraw/zinc/10/08/02/402100802.db2.gz	XADGNIZEKRKYOU-UHFFFAOYSA-N	-1	1	319.342	2.466	50	30		DEEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	ZINC000000286935	401693508	/nfs/dbraw/zinc/69/35/08/401693508.db2.gz	TYCNEYCZTJHLJI-UHFFFAOYSA-N	-1	1	304.371	2.388	50	30		DEEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2ccccc2)cc1	ZINC000000286935	401693510	/nfs/dbraw/zinc/69/35/10/401693510.db2.gz	TYCNEYCZTJHLJI-UHFFFAOYSA-N	-1	1	304.371	2.388	50	30		DEEAMM
C=CCNC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1	ZINC000010313793	401769205	/nfs/dbraw/zinc/76/92/05/401769205.db2.gz	PCIZPHCBMULSRV-UHFFFAOYSA-N	-1	1	316.382	2.403	50	30		DEEAMM
CCOC(=O)C(Cl)=N[N-]c1ccc(OC)cc1[N+](=O)[O-]	ZINC000095696871	185383127	/nfs/dbraw/zinc/38/31/27/185383127.db2.gz	IGYCEGYJFMGCFG-GXDHUFHOSA-N	-1	1	301.686	2.131	50	30		DEEAMM
C#CCOc1c(C=C2SC(=S)[N-]C2=O)cccc1OC	ZINC000016267180	257262757	/nfs/dbraw/zinc/26/27/57/257262757.db2.gz	WMIGGTKZUXYDGQ-FLIBITNWSA-N	-1	1	305.380	2.196	50	30		DEEAMM
C=CCN1C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)[N-]C1=S	ZINC000000110541	401688192	/nfs/dbraw/zinc/68/81/92/401688192.db2.gz	WUKKBZDWYXZJSQ-JXMROGBWSA-N	-1	1	318.354	2.054	50	30		DEEAMM
C=CCN1C(=O)/C(=C/c2ccccc2Cl)C(=O)[N-]C1=S	ZINC000000295909	638581836	/nfs/dbraw/zinc/58/18/36/638581836.db2.gz	OYKZESVIFMDMSC-CSKARUKUSA-N	-1	1	306.774	2.153	50	30		DEEAMM
COc1cc(C=Nn2c(C)n[n-]c2=S)cc(OC)c1OC	ZINC000004698704	181138558	/nfs/dbraw/zinc/13/85/58/181138558.db2.gz	LPBWGSVZXCJEJD-AUWJEWJLSA-N	-1	1	308.363	2.157	50	30		DEEAMM
O=C([O-])c1ccccc1C=Nn1c(C(F)(F)F)n[nH]c1=S	ZINC000006132884	181315921	/nfs/dbraw/zinc/31/59/21/181315921.db2.gz	MIYIRGYGJVVREI-PJQLUOCWSA-N	-1	1	316.264	2.166	50	30		DEEAMM
C=CCn1nc(CNc2ccc(Br)cc2)[n-]c1=O	ZINC000061719678	184185275	/nfs/dbraw/zinc/18/52/75/184185275.db2.gz	ZXKPIOFZTPWIBX-UHFFFAOYSA-N	-1	1	309.167	2.132	50	30		DEEAMM
C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)C(=O)[N-]C1=S	ZINC000000296343	275426544	/nfs/dbraw/zinc/42/65/44/275426544.db2.gz	JDIFEOKOJPESSS-DHZHZOJOSA-N	-1	1	306.774	2.153	50	30		DEEAMM
C=CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000024573820	182384006	/nfs/dbraw/zinc/38/40/06/182384006.db2.gz	HGDPADAXSMUZLQ-IWAYRVGRSA-N	-1	1	312.321	2.480	50	30		DEEAMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1OC(C)C	ZINC000003947291	521996704	/nfs/dbraw/zinc/99/67/04/521996704.db2.gz	VIQNCBRTSTTZDH-RQZCQDPDSA-N	-1	1	316.361	2.320	50	30		DEEAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2)cc1	ZINC000000151679	401688510	/nfs/dbraw/zinc/68/85/10/401688510.db2.gz	DKBKARWSUVAFMQ-UHFFFAOYSA-N	-1	1	315.354	2.317	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cnn(-c3ccccc3)c2)c(=O)o1	ZINC000102500565	684057363	/nfs/dbraw/zinc/05/73/63/684057363.db2.gz	IJPNWUUEZXHXPJ-OZSKJFCKSA-N	-1	1	322.320	2.101	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(OC(F)(F)F)cc2)n1	ZINC000005988343	181303459	/nfs/dbraw/zinc/30/34/59/181303459.db2.gz	QWLPNSKKQKJWHX-REZTVBANSA-N	-1	1	312.251	2.423	50	30		DEEAMM
CCN(CC)c1ccc(C=NNc2nc(C)cc(=O)[n-]2)c(O)c1	ZINC000606346881	360997962	/nfs/dbraw/zinc/99/79/62/360997962.db2.gz	SIZRILDZWSFJEO-UHFFFAOYSA-N	-1	1	315.377	2.488	50	30		DEEAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC#N	ZINC000012419233	401785143	/nfs/dbraw/zinc/78/51/43/401785143.db2.gz	GXGAXJYPJQDROS-XFFZJAGNSA-N	-1	1	306.368	2.086	50	30		DEEAMM
CCOC(=O)[C@@H]1CCCN(/C=C2\Oc3cc([O-])ccc3C2=O)C1	ZINC000012442528	401785885	/nfs/dbraw/zinc/78/58/85/401785885.db2.gz	FNYNLGHFMMQRHL-MKVLZVNKSA-N	-1	1	317.341	2.084	50	30		DEEAMM
O=C([N-]S(=O)(=O)c1ccccc1Cl)NC1CCCC1	ZINC000000186100	683829918	/nfs/dbraw/zinc/82/99/18/683829918.db2.gz	JUHBFMAJILMEOE-UHFFFAOYSA-N	-1	1	302.783	2.475	50	30		DEEAMM
O=S(=O)(N=C([O-])NC1CCCC1)c1ccccc1Cl	ZINC000000186100	683829923	/nfs/dbraw/zinc/82/99/23/683829923.db2.gz	JUHBFMAJILMEOE-UHFFFAOYSA-N	-1	1	302.783	2.475	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cnn(-c3ccccc3)c2)c(=O)o1	ZINC000102500568	684057401	/nfs/dbraw/zinc/05/74/01/684057401.db2.gz	IJPNWUUEZXHXPJ-IWAYRVGRSA-N	-1	1	322.320	2.101	50	30		DEEAMM
CCCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)c(O)c1	ZINC000606346899	360997615	/nfs/dbraw/zinc/99/76/15/360997615.db2.gz	YOHMZCXEBKKAEQ-UHFFFAOYSA-N	-1	1	302.334	2.431	50	30		DEEAMM
O=c1cn[n-]c(=S)n1N=Cc1c(Cl)cccc1Cl	ZINC000005181938	401728819	/nfs/dbraw/zinc/72/88/19/401728819.db2.gz	HCWOIJAXNZIWFE-LNKIKWGQSA-N	-1	1	301.158	2.490	50	30		DEEAMM
N#Cc1ccccc1S(=O)(=O)Nc1ccccc1C(=O)[O-]	ZINC000000074779	401687766	/nfs/dbraw/zinc/68/77/66/401687766.db2.gz	FIUXWMJFUHPINA-UHFFFAOYSA-N	-1	1	302.311	2.057	50	30		DEEAMM
C[C@@H](C(=O)[N-]S(C)(=O)=O)N1CCC(Cc2ccccc2)CC1	ZINC000097142065	402110824	/nfs/dbraw/zinc/11/08/24/402110824.db2.gz	NWMNIQRQJXXAAF-ZDUSSCGKSA-N	-1	1	324.446	2.246	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(Br)cc2)n1	ZINC000008742071	280301139	/nfs/dbraw/zinc/30/11/39/280301139.db2.gz	JIQZFZJPOQASTQ-VGOFMYFVSA-N	-1	1	307.151	2.287	50	30		DEEAMM
CC(=O)C(=C([O-])c1ccccc1)[C@@]1(O)C(=O)Nc2ccccc21	ZINC000100066630	402139183	/nfs/dbraw/zinc/13/91/83/402139183.db2.gz	ZAMRFCVSTLPQHV-CRAIPNDOSA-N	-1	1	309.321	2.397	50	30		DEEAMM
C=CCn1c(=O)cc([O-])nc1SCC(=O)c1ccccc1	ZINC000012379112	636498574	/nfs/dbraw/zinc/49/85/74/636498574.db2.gz	FIBNQYGUXASJRJ-UHFFFAOYSA-N	-1	1	302.355	2.110	50	30		DEEAMM
Cc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2ccccc2C#N)n1	ZINC000004741982	401727694	/nfs/dbraw/zinc/72/76/94/401727694.db2.gz	FMEFNSGCQGYKDL-SNVBAGLBSA-N	-1	1	314.370	2.069	50	30		DEEAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2)cc1OC	ZINC000000172745	401689016	/nfs/dbraw/zinc/68/90/16/401689016.db2.gz	LRYYHKANLOFNQQ-UHFFFAOYSA-N	-1	1	318.354	2.376	50	30		DEEAMM
CCC[C@@H](C)CS(=O)(=O)[N-]C(=O)c1ccn2cncc2c1	ZINC000096493298	402096425	/nfs/dbraw/zinc/09/64/25/402096425.db2.gz	RLAICZPQDVEWIK-LLVKDONJSA-N	-1	1	309.391	2.405	50	30		DEEAMM
CCOc1ccccc1C=CC(=O)c1c([O-])cc(C)oc1=O	ZINC000105639421	402209058	/nfs/dbraw/zinc/20/90/58/402209058.db2.gz	KQCWJLMIWZLNTL-HLRDLLSLSA-N	-1	1	300.310	2.314	50	30		DEEAMM
N#Cc1cccc(OC2CCN(C(=O)c3cncc([O-])c3)CC2)c1	ZINC000095395262	185352556	/nfs/dbraw/zinc/35/25/56/185352556.db2.gz	ZGVUAQFDIGPORK-UHFFFAOYSA-N	-1	1	323.352	2.342	50	30		DEEAMM
CCOc1ccccc1C=CC(=O)c1c([O-])cc(C)oc1=O	ZINC000003543707	401724836	/nfs/dbraw/zinc/72/48/36/401724836.db2.gz	KQCWJLMIWZLNTL-ROJDOSBLSA-N	-1	1	300.310	2.314	50	30		DEEAMM
N#Cc1c(F)cccc1Oc1ccc(C(=O)Nc2nnn[n-]2)cc1	ZINC000071883650	401692389	/nfs/dbraw/zinc/69/23/89/401692389.db2.gz	UTZUMQFMCHDDQQ-UHFFFAOYSA-N	-1	1	324.275	2.255	50	30		DEEAMM
N#Cc1c(F)cccc1Oc1ccc(C(=O)Nc2nn[n-]n2)cc1	ZINC000071883650	401692390	/nfs/dbraw/zinc/69/23/90/401692390.db2.gz	UTZUMQFMCHDDQQ-UHFFFAOYSA-N	-1	1	324.275	2.255	50	30		DEEAMM
C=CCOc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000008737982	401756353	/nfs/dbraw/zinc/75/63/53/401756353.db2.gz	BWQSEDWWDUFANW-BQYQJAHWSA-N	-1	1	315.285	2.119	50	30		DEEAMM
CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000102786801	402172428	/nfs/dbraw/zinc/17/24/28/402172428.db2.gz	SCCKSQOVKDHMOW-WAVCKPEOSA-N	-1	1	300.310	2.314	50	30		DEEAMM
CCOC(=O)c1cnc(C(C)=Cc2cc(C#N)cs2)[n-]c1=O	ZINC000225708351	402322264	/nfs/dbraw/zinc/32/22/64/402322264.db2.gz	GMOGRSLBOKDLGD-WTKPLQERSA-N	-1	1	315.354	2.440	50	30		DEEAMM
C=CCc1ccccc1OCCSc1nc(N)cc(=O)[n-]1	ZINC000016527123	519145766	/nfs/dbraw/zinc/14/57/66/519145766.db2.gz	WZCFFFOHQDVJKM-UHFFFAOYSA-N	-1	1	303.387	2.252	50	30		DEEAMM
Cc1ccc(-c2ncc(C(=O)N3CCC[C@@H](C#N)C3)c(=O)[n-]2)cc1	ZINC000091808839	525829210	/nfs/dbraw/zinc/82/92/10/525829210.db2.gz	IXTZBHAWBKZSJN-ZDUSSCGKSA-N	-1	1	322.368	2.121	50	30		DEEAMM
C=CCn1c(=S)[n-]c(=O)c2c1NCN(Cc1ccco1)C2	ZINC000020567693	182233640	/nfs/dbraw/zinc/23/36/40/182233640.db2.gz	RNMFMNSDZWZTAS-UHFFFAOYSA-N	-1	1	304.375	2.070	50	30		DEEAMM
C=CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000105640377	194116892	/nfs/dbraw/zinc/11/68/92/194116892.db2.gz	HGDPADAXSMUZLQ-QWPQOLDESA-N	-1	1	312.321	2.480	50	30		DEEAMM
C=CCn1c(CNC(=O)c2cccc(OC)c2)n[n-]c1=S	ZINC000048512874	183662813	/nfs/dbraw/zinc/66/28/13/183662813.db2.gz	ZLOPUZWKVUINOY-UHFFFAOYSA-N	-1	1	304.375	2.065	50	30		DEEAMM
COc1cc2c(cc1OC)[C@H]([N-]C(=O)C(F)(F)F)C/C2=N\O	ZINC000095921804	286260486	/nfs/dbraw/zinc/26/04/86/286260486.db2.gz	NPXXPZOFKWAMQL-MBQKDTGSSA-N	-1	1	318.251	2.005	50	30		DEEAMM
C=CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000024573824	182383740	/nfs/dbraw/zinc/38/37/40/182383740.db2.gz	HGDPADAXSMUZLQ-OZSKJFCKSA-N	-1	1	312.321	2.480	50	30		DEEAMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)cc1	ZINC000000151688	401688513	/nfs/dbraw/zinc/68/85/13/401688513.db2.gz	QUSXSOSAJUWEGZ-UHFFFAOYSA-N	-1	1	300.339	2.294	50	30		DEEAMM
O=C([N-]S(=O)(=O)c1ccccc1)Nc1cccc2n[nH]cc21	ZINC000008855430	401756782	/nfs/dbraw/zinc/75/67/82/401756782.db2.gz	JPHHAHODLFPCDD-UHFFFAOYSA-N	-1	1	316.342	2.278	50	30		DEEAMM
O=S(=O)(N=C([O-])Nc1cccc2n[nH]cc21)c1ccccc1	ZINC000008855430	401756784	/nfs/dbraw/zinc/75/67/84/401756784.db2.gz	JPHHAHODLFPCDD-UHFFFAOYSA-N	-1	1	316.342	2.278	50	30		DEEAMM
O=C([O-])c1ccccc1CC(=O)Nc1nc(-c2cccnc2)n[nH]1	ZINC000071285124	402272168	/nfs/dbraw/zinc/27/21/68/402272168.db2.gz	NRNVPEKCBPYYNV-UHFFFAOYSA-N	-1	1	323.312	2.396	50	30		DEEAMM
COC(=O)N1CC(=O)N([O-])[C@H]1c1ccc(Cl)cc1Cl	ZINC000004147858	353992194	/nfs/dbraw/zinc/99/21/94/353992194.db2.gz	LTDKAMZUCMGRAL-JTQLQIEISA-N	-1	1	305.117	2.292	50	30		DEEAMM
C#CCOc1c(Cl)cc(/C=C2\NC(=O)[N-]C2=O)cc1Cl	ZINC000002938683	401720291	/nfs/dbraw/zinc/72/02/91/401720291.db2.gz	WTLXWJLEQFYNGM-POHAHGRESA-N	-1	1	311.124	2.186	50	30		DEEAMM
C=CC(=O)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1	ZINC000328597023	526914973	/nfs/dbraw/zinc/91/49/73/526914973.db2.gz	CMPZMVOLAYOHOD-PWSUYJOCSA-N	-1	1	320.311	2.087	50	30		DEEAMM
O=C(C=N[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccco1	ZINC000254591649	685197533	/nfs/dbraw/zinc/19/75/33/685197533.db2.gz	AOKYHEBGIBDDBS-UHFFFAOYSA-N	-1	1	304.218	2.377	50	30		DEEAMM
COc1ccc(OC)c(NC=CC(=O)C2=C([O-])CCCC2=O)c1	ZINC000100867228	402142905	/nfs/dbraw/zinc/14/29/05/402142905.db2.gz	MXHIOHOEIPUUHT-CMDGGOBGSA-N	-1	1	317.341	2.137	50	30		DEEAMM
COc1ccccc1C=NC(=S)Nc1nc(C)cc(=O)[n-]1	ZINC000002597830	418413255	/nfs/dbraw/zinc/41/32/55/418413255.db2.gz	ZJAXWOLVRRUWFZ-OVCLIPMQSA-N	-1	1	302.359	2.315	50	30		DEEAMM
CC1(C)CC(=O)C(N=Nc2cc([N+](=O)[O-])ccc2[O-])C(=O)C1	ZINC000035973926	520253864	/nfs/dbraw/zinc/25/38/64/520253864.db2.gz	LNFYUTXLEHCJFB-UHFFFAOYSA-N	-1	1	305.290	2.027	50	30		DEEAMM
CCC(CC)([N-]S(=O)(=O)c1ccc(C#N)nc1)C(F)(F)F	ZINC000584908922	789635361	/nfs/dbraw/zinc/63/53/61/789635361.db2.gz	YJCGDBGRVHRXAW-UHFFFAOYSA-N	-1	1	321.324	2.353	50	30		DEEAMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)c1	ZINC000006316541	181329226	/nfs/dbraw/zinc/32/92/26/181329226.db2.gz	DOYOKFRDBDTKGI-UHFFFAOYSA-N	-1	1	321.289	2.406	50	30		DEEAMM
CS(=O)(=O)[N-]c1ccc(Oc2ncc(C#N)cc2Cl)cn1	ZINC000225533440	256595907	/nfs/dbraw/zinc/59/59/07/256595907.db2.gz	DJMGXFOTVVDDLT-UHFFFAOYSA-N	-1	1	324.749	2.165	50	30		DEEAMM
C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2[nH]nc3ccccc32)C1	ZINC000091737235	193098831	/nfs/dbraw/zinc/09/88/31/193098831.db2.gz	IPHAGPMPUPUMNW-KRWDZBQOSA-N	-1	1	313.357	2.446	50	30		DEEAMM
COC(=O)c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000007053828	257218627	/nfs/dbraw/zinc/21/86/27/257218627.db2.gz	PPRMHSLTPXLVMZ-UHFFFAOYSA-N	-1	1	316.338	2.146	50	30		DEEAMM
O=c1cn[n-]c(=S)n1N=Cc1ccc(Cl)c(Cl)c1	ZINC000000936718	401703258	/nfs/dbraw/zinc/70/32/58/401703258.db2.gz	RHOXEGSDFOVUOK-LNKIKWGQSA-N	-1	1	301.158	2.490	50	30		DEEAMM
COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1COC(C)=O	ZINC000002792568	401718671	/nfs/dbraw/zinc/71/86/71/401718671.db2.gz	VPQSEXMDIQJAJZ-VIZOYTHASA-N	-1	1	320.374	2.203	50	30		DEEAMM
CCCCCC(=O)N([O-])[C@H]1CC(=O)N(c2ccccc2)C1=O	ZINC000100565361	402141696	/nfs/dbraw/zinc/14/16/96/402141696.db2.gz	HPSIGLZQAMAXHS-ZDUSSCGKSA-N	-1	1	304.346	2.117	50	30		DEEAMM
CCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000110516920	424851527	/nfs/dbraw/zinc/85/15/27/424851527.db2.gz	AZTGECICMILNBR-CXOKCQFOSA-N	-1	1	300.310	2.314	50	30		DEEAMM
O=C(COc1ccccc1)N([O-])[C@H](C[N+](=O)[O-])c1ccccc1	ZINC000003832513	353992088	/nfs/dbraw/zinc/99/20/88/353992088.db2.gz	NWUCDDFSTFQCFT-OAHLLOKOSA-N	-1	1	316.313	2.301	50	30		DEEAMM
O=C([O-])COc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1	ZINC000006210372	181319844	/nfs/dbraw/zinc/31/98/44/181319844.db2.gz	TUHJUZJVZIVRCS-RQZCQDPDSA-N	-1	1	310.313	2.472	50	30		DEEAMM
CCc1c(C)sc([N-]C(=O)c2n[nH]cc2[N+](=O)[O-])c1C#N	ZINC000006412686	181339302	/nfs/dbraw/zinc/33/93/02/181339302.db2.gz	BSMFMMYAHMHMDX-UHFFFAOYSA-N	-1	1	305.319	2.374	50	30		DEEAMM
COc1cc(-c2[nH]c(=S)[n-]c(=O)c2C#N)cc(OC)c1OC	ZINC000003017210	401720897	/nfs/dbraw/zinc/72/08/97/401720897.db2.gz	AOHKUUQSJVQOEE-UHFFFAOYSA-N	-1	1	319.342	2.409	50	30		DEEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1	ZINC000007052008	401735999	/nfs/dbraw/zinc/73/59/99/401735999.db2.gz	UTDYIYOYQKFIHU-UHFFFAOYSA-N	-1	1	302.311	2.088	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cc(C)c(O)c(C)c2)c(=O)o1	ZINC000105640152	402209277	/nfs/dbraw/zinc/20/92/77/402209277.db2.gz	SUYAEGIMQJUTEY-FOSCPCJNSA-N	-1	1	300.310	2.237	50	30		DEEAMM
CC(=O)Nc1nc(S(=O)(=O)Cc2ccc(Cl)cc2)n[n-]1	ZINC000021356933	256529634	/nfs/dbraw/zinc/52/96/34/256529634.db2.gz	RGHQPGUWERLJOS-UHFFFAOYSA-N	-1	1	314.754	2.040	50	30		DEEAMM
CC(=O)Nc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)[n-]1	ZINC000021356933	256529636	/nfs/dbraw/zinc/52/96/36/256529636.db2.gz	RGHQPGUWERLJOS-UHFFFAOYSA-N	-1	1	314.754	2.040	50	30		DEEAMM
COc1ccc(C(C[C@]2(O)C(=O)Nc3ccccc32)=N[O-])cc1	ZINC000252601448	402659130	/nfs/dbraw/zinc/65/91/30/402659130.db2.gz	FAWHICXLSKPQDK-QGZVFWFLSA-N	-1	1	312.325	2.104	50	30		DEEAMM
Cc1cccn2c(=O)c(C=N[O-])c(NCc3ccccc3)nc12	ZINC000254820942	402671708	/nfs/dbraw/zinc/67/17/08/402671708.db2.gz	MLUNXUOFFGWGKX-UHFFFAOYSA-N	-1	1	308.341	2.423	50	30		DEEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1N	ZINC000003831047	181047656	/nfs/dbraw/zinc/04/76/56/181047656.db2.gz	XXYTXQGCRQLRHA-UHFFFAOYSA-N	-1	1	311.407	2.102	50	30	in-man	DEEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NC2CCCCC2)cc1N	ZINC000003831047	181047658	/nfs/dbraw/zinc/04/76/58/181047658.db2.gz	XXYTXQGCRQLRHA-UHFFFAOYSA-N	-1	1	311.407	2.102	50	30	in-man	DEEAMM
Cc1ccc(-c2nc(S[C@H](C)C(=O)[O-])[nH]c(=O)c2C#N)cc1	ZINC000004226870	181085979	/nfs/dbraw/zinc/08/59/79/181085979.db2.gz	OCHFHDDANFLLGX-SECBINFHSA-N	-1	1	315.354	2.182	50	30		DEEAMM
CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000102786795	402172256	/nfs/dbraw/zinc/17/22/56/402172256.db2.gz	SCCKSQOVKDHMOW-KXPUMZMLSA-N	-1	1	300.310	2.314	50	30		DEEAMM
N#CCOc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000018895583	526474940	/nfs/dbraw/zinc/47/49/40/526474940.db2.gz	LQEIUUMKTOMLNS-UHFFFAOYSA-N	-1	1	313.338	2.261	50	30		DEEAMM
CC(C)c1n[n-]c(=S)n1CCNC(=O)C1(C#N)CCCC1	ZINC000080448104	192159142	/nfs/dbraw/zinc/15/91/42/192159142.db2.gz	XBEDKRDNOWFNDX-UHFFFAOYSA-N	-1	1	307.423	2.264	50	30		DEEAMM
N#Cc1ccc(Cc2nn3c([n-]2)c2ccccc2nc3=O)cc1	ZINC000008156625	401748979	/nfs/dbraw/zinc/74/89/79/401748979.db2.gz	SIRWWUOKCVCCDA-UHFFFAOYSA-N	-1	1	301.309	2.033	50	30		DEEAMM
N#Cc1ccccc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000000074784	401687802	/nfs/dbraw/zinc/68/78/02/401687802.db2.gz	LOQRHZCDNCCAFB-UHFFFAOYSA-N	-1	1	302.311	2.057	50	30		DEEAMM
N#Cc1c(=O)[nH]c(SCC(=O)[O-])nc1-c1ccc(Cl)cc1	ZINC000033325293	401890251	/nfs/dbraw/zinc/89/02/51/401890251.db2.gz	SDRMFLNGPQLLOV-UHFFFAOYSA-N	-1	1	321.745	2.139	50	30		DEEAMM
CC1=CC(=NN=C2NC(=O)C(CC(=O)[O-])S2)CC(C)(C)C1	ZINC000252609512	402659659	/nfs/dbraw/zinc/65/96/59/402659659.db2.gz	HTROGAJFRPSZMM-SNVBAGLBSA-N	-1	1	309.391	2.171	50	30		DEEAMM
COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1	ZINC000071769446	191030369	/nfs/dbraw/zinc/03/03/69/191030369.db2.gz	RYQCLXREICABOJ-UHFFFAOYSA-N	-1	1	306.343	2.410	50	30		DEEAMM
COc1ccc(NC([O-])=NS(=O)(=O)c2ccccc2)cc1	ZINC000071769446	191030374	/nfs/dbraw/zinc/03/03/74/191030374.db2.gz	RYQCLXREICABOJ-UHFFFAOYSA-N	-1	1	306.343	2.410	50	30		DEEAMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000006192505	181318547	/nfs/dbraw/zinc/31/85/47/181318547.db2.gz	CESGQQVUIMLKOH-UHFFFAOYSA-N	-1	1	316.382	2.403	50	30		DEEAMM
O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	ZINC000001703435	401709864	/nfs/dbraw/zinc/70/98/64/401709864.db2.gz	ATVMLALNRDJPQK-UHFFFAOYSA-N	-1	1	321.314	2.310	50	30		DEEAMM
O=[N+]([O-])c1ccc(S(=O)(=O)N=C([O-])Nc2ccccc2)cc1	ZINC000001703435	401709869	/nfs/dbraw/zinc/70/98/69/401709869.db2.gz	ATVMLALNRDJPQK-UHFFFAOYSA-N	-1	1	321.314	2.310	50	30		DEEAMM
N#CCCN(C(=O)CSc1nccc(=O)[n-]1)c1ccccc1	ZINC000016035286	526451984	/nfs/dbraw/zinc/45/19/84/526451984.db2.gz	ATXQWKONTKQYLI-UHFFFAOYSA-N	-1	1	314.370	2.221	50	30		DEEAMM
Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1	ZINC000004741981	181146185	/nfs/dbraw/zinc/14/61/85/181146185.db2.gz	FMEFNSGCQGYKDL-JTQLQIEISA-N	-1	1	314.370	2.069	50	30		DEEAMM
C=CCn1c(C)nnc1SCC(=O)c1ccc([O-])c(O)c1	ZINC000040456949	183069029	/nfs/dbraw/zinc/06/90/29/183069029.db2.gz	LQUDKWLGURQYOB-UHFFFAOYSA-N	-1	1	305.359	2.159	50	30		DEEAMM
CCOc1ccccc1C=CC(=O)c1c([O-])cc(C)oc1=O	ZINC000003543705	224485437	/nfs/dbraw/zinc/48/54/37/224485437.db2.gz	KQCWJLMIWZLNTL-FDMDGMSGSA-N	-1	1	300.310	2.314	50	30		DEEAMM
Cc1csc(C(C#N)=C([O-])c2ccc3c(c2)[nH]c(=O)n3C)n1	ZINC000075138364	401751683	/nfs/dbraw/zinc/75/16/83/401751683.db2.gz	ZLFRENIXWLLWRS-JTQLQIEISA-N	-1	1	312.354	2.122	50	30		DEEAMM
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nnn[n-]1	ZINC000118685729	401904254	/nfs/dbraw/zinc/90/42/54/401904254.db2.gz	NHOSKLWKAZKNRO-UHFFFAOYSA-N	-1	1	322.353	2.475	50	30		DEEAMM
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nn[n-]n1	ZINC000118685729	401904256	/nfs/dbraw/zinc/90/42/56/401904256.db2.gz	NHOSKLWKAZKNRO-UHFFFAOYSA-N	-1	1	322.353	2.475	50	30		DEEAMM
CC(=O)C(=C([O-])c1ccccc1)[C@]1(O)C(=O)Nc2ccccc21	ZINC000100066635	402139822	/nfs/dbraw/zinc/13/98/22/402139822.db2.gz	ZAMRFCVSTLPQHV-QAPCUYQASA-N	-1	1	309.321	2.397	50	30		DEEAMM
Cc1[n-]c(=O)c(C#N)cc1-c1nc(C(C)C)nn1-c1ccccn1	ZINC000067880427	402177329	/nfs/dbraw/zinc/17/73/29/402177329.db2.gz	GPYPDZNTIHZSJH-UHFFFAOYSA-N	-1	1	320.356	2.321	50	30		DEEAMM
O=C1Nc2ccccc2[C@@]1(O)[C@H]1CCc2ccccc2/C1=N\[O-]	ZINC000100353526	280304503	/nfs/dbraw/zinc/30/45/03/280304503.db2.gz	PERULPAGJLYZOA-LZXOOWFCSA-N	-1	1	308.337	2.267	50	30		DEEAMM
N#CCSc1nc(N)c(C#N)c(-c2ccc([O-])cc2)c1C#N	ZINC000022201575	182312563	/nfs/dbraw/zinc/31/25/63/182312563.db2.gz	RQFGRKQOCGPBIW-UHFFFAOYSA-N	-1	1	307.338	2.395	50	30		DEEAMM
C=CCN1C(=O)/C(=C/c2ccc(CC)cc2)C(=O)[N-]C1=S	ZINC000002904129	401720119	/nfs/dbraw/zinc/72/01/19/401720119.db2.gz	OMNYJRIXNIQMQW-JLHYYAGUSA-N	-1	1	300.383	2.062	50	30		DEEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1	ZINC000007052154	401736115	/nfs/dbraw/zinc/73/61/15/401736115.db2.gz	LDUURGULHGZJBA-UHFFFAOYSA-N	-1	1	316.338	2.130	50	30		DEEAMM
C=CCOc1ccc(OCCSc2nc(N)cc(=O)[n-]2)cc1	ZINC000016490134	519041110	/nfs/dbraw/zinc/04/11/10/519041110.db2.gz	PUOQGZJDXOWPMK-UHFFFAOYSA-N	-1	1	319.386	2.088	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cc(C)c(O)c(C)c2)c(=O)o1	ZINC000102500276	684057349	/nfs/dbraw/zinc/05/73/49/684057349.db2.gz	SUYAEGIMQJUTEY-RGDDUWESSA-N	-1	1	300.310	2.237	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2cc(Br)cs2)n1	ZINC000006382140	181335868	/nfs/dbraw/zinc/33/58/68/181335868.db2.gz	HVOONSQKMKGBPS-UUILKARUSA-N	-1	1	313.180	2.348	50	30		DEEAMM
C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2[nH]nc3ccccc32)C1	ZINC000091737236	193098822	/nfs/dbraw/zinc/09/88/22/193098822.db2.gz	IPHAGPMPUPUMNW-QGZVFWFLSA-N	-1	1	313.357	2.446	50	30		DEEAMM
CCCCCC(=O)N([O-])[C@@H]1CC(=O)N(c2ccccc2)C1=O	ZINC000018181322	182096960	/nfs/dbraw/zinc/09/69/60/182096960.db2.gz	HPSIGLZQAMAXHS-CYBMUJFWSA-N	-1	1	304.346	2.117	50	30		DEEAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC#N	ZINC000002912014	401720405	/nfs/dbraw/zinc/72/04/05/401720405.db2.gz	GXGAXJYPJQDROS-YRNVUSSQSA-N	-1	1	306.368	2.086	50	30		DEEAMM
CC1=C/C(=N/N=C2/NC(=O)C(CC(=O)[O-])S2)CC(C)(C)C1	ZINC000018093418	401821886	/nfs/dbraw/zinc/82/18/86/401821886.db2.gz	HTROGAJFRPSZMM-MQHRVFIMSA-N	-1	1	309.391	2.171	50	30		DEEAMM
C=CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000105640380	402209238	/nfs/dbraw/zinc/20/92/38/402209238.db2.gz	HGDPADAXSMUZLQ-ZPUOCTKUSA-N	-1	1	312.321	2.480	50	30		DEEAMM
N#Cc1ccccc1NC(=O)[C@H](CC(=O)[O-])NCc1ccccc1	ZINC000004688974	303206286	/nfs/dbraw/zinc/20/62/86/303206286.db2.gz	WHBNARTTXRIRMW-INIZCTEOSA-N	-1	1	323.352	2.130	50	30		DEEAMM
CC(=O)C1C(=O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(Cl)cc1	ZINC000000084672	401687875	/nfs/dbraw/zinc/68/78/75/401687875.db2.gz	VAKNZNUJAMJGJQ-ZDUSSCGKSA-N	-1	1	323.732	2.099	50	30		DEEAMM
CCCCCCCc1c(O)nc(SCC(=O)[O-])[nH]c1=O	ZINC000002334497	401713489	/nfs/dbraw/zinc/71/34/89/401713489.db2.gz	WQIDDWISUCSMER-UHFFFAOYSA-N	-1	1	300.380	2.165	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)n1	ZINC000013637588	401802424	/nfs/dbraw/zinc/80/24/24/401802424.db2.gz	JZCFUNASIUTFIP-MKMNVTDBSA-N	-1	1	307.697	2.086	50	30		DEEAMM
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000055546520	402083511	/nfs/dbraw/zinc/08/35/11/402083511.db2.gz	YXOZJOKCLVFUBY-UHFFFAOYSA-N	-1	1	316.382	2.403	50	30		DEEAMM
O=C([N-]S(=O)(=O)c1ccc(F)cc1)c1ccn2cncc2c1	ZINC000096493292	402096633	/nfs/dbraw/zinc/09/66/33/402096633.db2.gz	HHDVXJBXTXAYJW-UHFFFAOYSA-N	-1	1	319.317	2.167	50	30		DEEAMM
CC(=O)Nc1cccc([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000006623205	181362374	/nfs/dbraw/zinc/36/23/74/181362374.db2.gz	UNXRIBUUGCAEQP-UHFFFAOYSA-N	-1	1	315.354	2.317	50	30		DEEAMM
Cc1csc(C(C#N)=C([O-])c2ccc3c(c2)[nH]c(=O)n3C)n1	ZINC000075138366	401751744	/nfs/dbraw/zinc/75/17/44/401751744.db2.gz	ZLFRENIXWLLWRS-SNVBAGLBSA-N	-1	1	312.354	2.122	50	30		DEEAMM
C=CCOc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1	ZINC000069419066	402222472	/nfs/dbraw/zinc/22/24/72/402222472.db2.gz	QVELNJHWYSETEI-UHFFFAOYSA-N	-1	1	322.342	2.079	50	30		DEEAMM
COc1ccc(C(C[C@@]2(O)C(=O)Nc3ccccc32)=N[O-])cc1	ZINC000252601447	402658950	/nfs/dbraw/zinc/65/89/50/402658950.db2.gz	FAWHICXLSKPQDK-KRWDZBQOSA-N	-1	1	312.325	2.104	50	30		DEEAMM
CCCCN(C)S(=O)(=O)[N-]c1cc(N(C)C)ccc1C#N	ZINC000095417502	185359228	/nfs/dbraw/zinc/35/92/28/185359228.db2.gz	RVFBBFVWGZNFBT-UHFFFAOYSA-N	-1	1	310.423	2.013	50	30		DEEAMM
CC(=O)C(=C([O-])c1ccccc1)[C@]1(O)C(=O)Nc2ccccc21	ZINC000100066632	402139204	/nfs/dbraw/zinc/13/92/04/402139204.db2.gz	ZAMRFCVSTLPQHV-YJBOKZPZSA-N	-1	1	309.321	2.397	50	30		DEEAMM
CCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1OC	ZINC000254302054	685197668	/nfs/dbraw/zinc/19/76/68/685197668.db2.gz	SYYMBVVHAOCVSL-UHFFFAOYSA-N	-1	1	302.334	2.344	50	30		DEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccncc1)CC(=O)N2	ZINC000670416159	540931773	/nfs/dbraw/zinc/93/17/73/540931773.db2.gz	UGXBOBZBCMWUBM-JTQLQIEISA-N	-1	1	314.370	2.329	50	30		DEEAMM
COC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000016096376	182034187	/nfs/dbraw/zinc/03/41/87/182034187.db2.gz	MSMJMSFRCCSUPG-UHFFFAOYSA-N	-1	1	316.338	2.146	50	30		DEEAMM
CCCCOC([O-])=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003131566	401721909	/nfs/dbraw/zinc/72/19/09/401721909.db2.gz	BBNNVTGCIJAXJU-UHFFFAOYSA-N	-1	1	302.308	2.014	50	30		DEEAMM
CCCCOC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003131566	401721911	/nfs/dbraw/zinc/72/19/11/401721911.db2.gz	BBNNVTGCIJAXJU-UHFFFAOYSA-N	-1	1	302.308	2.014	50	30		DEEAMM
CC(=O)C1C(=O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccc(Cl)cc1	ZINC000000084683	401687829	/nfs/dbraw/zinc/68/78/29/401687829.db2.gz	VAKNZNUJAMJGJQ-CYBMUJFWSA-N	-1	1	323.732	2.099	50	30		DEEAMM
O=C(Nc1nnn[n-]1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000022608308	624499806	/nfs/dbraw/zinc/49/98/06/624499806.db2.gz	GWGIICKCLHLVKK-UHFFFAOYSA-N	-1	1	302.294	2.208	50	30		DEEAMM
O=C(Nc1nn[n-]n1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000022608308	624499807	/nfs/dbraw/zinc/49/98/07/624499807.db2.gz	GWGIICKCLHLVKK-UHFFFAOYSA-N	-1	1	302.294	2.208	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cnn(-c3ccccc3)c2)c(=O)o1	ZINC000105328948	684059819	/nfs/dbraw/zinc/05/98/19/684059819.db2.gz	IJPNWUUEZXHXPJ-QWPQOLDESA-N	-1	1	322.320	2.101	50	30		DEEAMM
CC(C)c1ccc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000001045277	180842875	/nfs/dbraw/zinc/84/28/75/180842875.db2.gz	DTEAZCJUKPARQD-WIJRQFRKSA-N	-1	1	319.386	2.206	50	30		DEEAMM
O=C(COc1ccccc1)N([O-])[C@@H](C[N+](=O)[O-])c1ccccc1	ZINC000003832515	353992219	/nfs/dbraw/zinc/99/22/19/353992219.db2.gz	NWUCDDFSTFQCFT-HNNXBMFYSA-N	-1	1	316.313	2.301	50	30		DEEAMM
C[C@@H](O)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000068741030	184497617	/nfs/dbraw/zinc/49/76/17/184497617.db2.gz	BPKYILOJTIALLR-LLVKDONJSA-N	-1	1	302.355	2.412	50	30		DEEAMM
COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cn1	ZINC000000157934	401688756	/nfs/dbraw/zinc/68/87/56/401688756.db2.gz	LUHPQZVSQHWZDR-UHFFFAOYSA-N	-1	1	321.358	2.113	50	30		DEEAMM
COc1ccc(NC([O-])=NS(=O)(=O)c2ccc(C)cc2)cn1	ZINC000000157934	401688758	/nfs/dbraw/zinc/68/87/58/401688758.db2.gz	LUHPQZVSQHWZDR-UHFFFAOYSA-N	-1	1	321.358	2.113	50	30		DEEAMM
CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000102786793	424848101	/nfs/dbraw/zinc/84/81/01/424848101.db2.gz	SCCKSQOVKDHMOW-XITLMJRVSA-N	-1	1	300.310	2.314	50	30		DEEAMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1	ZINC000003443054	181020042	/nfs/dbraw/zinc/02/00/42/181020042.db2.gz	VDRMNEWUKUJRKY-UHFFFAOYSA-N	-1	1	302.311	2.088	50	30		DEEAMM
N#CC(=C([O-])c1cccc(-n2cccn2)n1)c1ccc(F)cn1	ZINC000078984833	355289279	/nfs/dbraw/zinc/28/92/79/355289279.db2.gz	GNBPFWWTTGLQNR-GFCCVEGCSA-N	-1	1	307.288	2.291	50	30		DEEAMM
N#Cc1ccccc1NC(=O)[C@@H](CC(=O)[O-])NCc1ccccc1	ZINC000004688975	401727006	/nfs/dbraw/zinc/72/70/06/401727006.db2.gz	WHBNARTTXRIRMW-MRXNPFEDSA-N	-1	1	323.352	2.130	50	30		DEEAMM
COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000008131964	401748894	/nfs/dbraw/zinc/74/88/94/401748894.db2.gz	GNNCRHZGEZILHZ-UHFFFAOYSA-N	-1	1	316.338	2.146	50	30		DEEAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C#N)c2)cc1	ZINC000007057206	401736215	/nfs/dbraw/zinc/73/62/15/401736215.db2.gz	YQARIYPNZOKEGK-UHFFFAOYSA-N	-1	1	315.354	2.317	50	30		DEEAMM
C=CCN1C(=O)N/C(=C/c2ccc([O-])c(Br)c2)C1=O	ZINC000012468743	401786472	/nfs/dbraw/zinc/78/64/72/401786472.db2.gz	GJPAIAGESJRJHN-JXMROGBWSA-N	-1	1	323.146	2.233	50	30		DEEAMM
CC1(C)CC(=O)C(=C([O-])C=CNCCc2ccccc2)C(=O)C1	ZINC000100614715	402141725	/nfs/dbraw/zinc/14/17/25/402141725.db2.gz	RFMBAZVOLOQNBX-PKNBQFBNSA-N	-1	1	313.397	2.476	50	30		DEEAMM
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)n[n-]c1=S	ZINC000004520758	181119309	/nfs/dbraw/zinc/11/93/09/181119309.db2.gz	OPWFQVPKUSISNS-UHFFFAOYSA-N	-1	1	318.402	2.108	50	30		DEEAMM
Cc1ccc(C([O-])=C(C#N)c2nnnn2-c2ccccc2)cc1	ZINC000016291743	401818680	/nfs/dbraw/zinc/81/86/80/401818680.db2.gz	AQROZNLHZCPVIO-OAHLLOKOSA-N	-1	1	303.325	2.461	50	30		DEEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCO3)cc1	ZINC000026543728	401841465	/nfs/dbraw/zinc/84/14/65/401841465.db2.gz	ZJGWOZALSADHIH-UHFFFAOYSA-N	-1	1	300.339	2.294	50	30		DEEAMM
O=C1Nc2ccccc2[C@@]1(O)[C@@H]1CCc2ccccc2/C1=N\[O-]	ZINC000100353532	402140857	/nfs/dbraw/zinc/14/08/57/402140857.db2.gz	PERULPAGJLYZOA-PIRJUPAGSA-N	-1	1	308.337	2.267	50	30		DEEAMM
COc1ccc(/C=C2/[N-]S(=O)(=O)c3ccccc3C2=O)cc1	ZINC000004500000	277398891	/nfs/dbraw/zinc/39/88/91/277398891.db2.gz	FXVGWDOEJVAEDD-GXDHUFHOSA-N	-1	1	315.350	2.211	50	30		DEEAMM
C=CCn1c(=S)[n-]nc1CN1CCN(c2ccccc2)CC1	ZINC000020528697	182227308	/nfs/dbraw/zinc/22/73/08/182227308.db2.gz	ZWDLDMALOAAYMJ-UHFFFAOYSA-N	-1	1	315.446	2.449	50	30		DEEAMM
CCN(CC)C(=O)c1ccc2c3c1cccc3C(=O)N([O-])C2=O	ZINC000000407993	401696646	/nfs/dbraw/zinc/69/66/46/401696646.db2.gz	OOUURKVMDVDUBK-UHFFFAOYSA-N	-1	1	312.325	2.307	50	30		DEEAMM
CCOc1ccccc1C=CC(=O)c1c([O-])cc(C)oc1=O	ZINC000105639426	402209126	/nfs/dbraw/zinc/20/91/26/402209126.db2.gz	KQCWJLMIWZLNTL-QWGSZXSUSA-N	-1	1	300.310	2.314	50	30		DEEAMM
N#CCc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000005049959	181197000	/nfs/dbraw/zinc/19/70/00/181197000.db2.gz	WRZPUOWNUIKJAW-UHFFFAOYSA-N	-1	1	317.326	2.462	50	30		DEEAMM
COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCC#N	ZINC000002910320	401720446	/nfs/dbraw/zinc/72/04/46/401720446.db2.gz	UFRRMTWZHREDIA-JXMROGBWSA-N	-1	1	306.368	2.086	50	30		DEEAMM
N#Cc1c2c(sc1[N-]C(=O)c1n[nH]cc1[N+](=O)[O-])CCCC2	ZINC000013959788	401805627	/nfs/dbraw/zinc/80/56/27/401805627.db2.gz	ZVLGKBNSHHAZPE-UHFFFAOYSA-N	-1	1	317.330	2.382	50	30		DEEAMM
Cc1csc(-c2c([O-])cn(N=Cc3cccs3)c2N)n1	ZINC000013726785	401804090	/nfs/dbraw/zinc/80/40/90/401804090.db2.gz	FKLPGUOKWHNYFY-PJQLUOCWSA-N	-1	1	304.400	2.059	50	30		DEEAMM
CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCC#N	ZINC000013843852	401804624	/nfs/dbraw/zinc/80/46/24/401804624.db2.gz	AZJQPZIPFZGDEK-WQLSENKSSA-N	-1	1	304.327	2.312	50	30		DEEAMM
COc1ccccc1/C=C1\[N-]S(=O)(=O)c2ccccc2C1=O	ZINC000009421787	401762101	/nfs/dbraw/zinc/76/21/01/401762101.db2.gz	FKXULFVOGNPKBI-RAXLEYEMSA-N	-1	1	315.350	2.211	50	30		DEEAMM
COC(=O)N1CC(=O)N([O-])[C@@H]1c1ccc(Cl)cc1Cl	ZINC000004147856	353992132	/nfs/dbraw/zinc/99/21/32/353992132.db2.gz	LTDKAMZUCMGRAL-SNVBAGLBSA-N	-1	1	305.117	2.292	50	30		DEEAMM
Cc1ccc(CO)cc1[N-]S(=O)(=O)c1cc(C#N)ccc1C	ZINC000304294509	356396519	/nfs/dbraw/zinc/39/65/19/356396519.db2.gz	HEZZUDWOSVCDDV-UHFFFAOYSA-N	-1	1	316.382	2.468	50	30		DEEAMM
CCNC(=S)N/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21	ZINC000005868354	181291674	/nfs/dbraw/zinc/29/16/74/181291674.db2.gz	BDLVZKRCBXTNKX-LZYBPNLTSA-N	-1	1	318.358	2.272	50	30		DEEAMM
C=CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000000296060	401693266	/nfs/dbraw/zinc/69/32/66/401693266.db2.gz	OFLIIOTUAQVJGQ-DHZHZOJOSA-N	-1	1	317.326	2.248	50	30		DEEAMM
N#Cc1c[n-]c2sc(I)cc2c1=O	ZINC000096663758	279545505	/nfs/dbraw/zinc/54/55/05/279545505.db2.gz	NTGSYPSTMQWUQF-UHFFFAOYSA-N	-1	1	302.096	2.478	50	30		DEEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1C	ZINC000104820637	799472836	/nfs/dbraw/zinc/47/28/36/799472836.db2.gz	YIMPROZARJCBEF-LEXSJLIMSA-N	-1	1	300.310	2.232	50	30		DEEAMM
Cc1ccc(-c2nc(S[C@@H](C)C(=O)[O-])[nH]c(=O)c2C#N)cc1	ZINC000004226869	181086519	/nfs/dbraw/zinc/08/65/19/181086519.db2.gz	OCHFHDDANFLLGX-VIFPVBQESA-N	-1	1	315.354	2.182	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cc(C)c(O)c(C)c2)c(=O)o1	ZINC000105640157	194117342	/nfs/dbraw/zinc/11/73/42/194117342.db2.gz	SUYAEGIMQJUTEY-XVWMLYKFSA-N	-1	1	300.310	2.237	50	30		DEEAMM
CCC[C@H](C)CS(=O)(=O)[N-]C(=O)c1ccn2cncc2c1	ZINC000096493299	402096436	/nfs/dbraw/zinc/09/64/36/402096436.db2.gz	RLAICZPQDVEWIK-NSHDSACASA-N	-1	1	309.391	2.405	50	30		DEEAMM
N#Cc1ccc(N=c2oc3cc([O-])ccc3cc2C(N)=O)cc1	ZINC000252670992	402660805	/nfs/dbraw/zinc/66/08/05/402660805.db2.gz	MHGZLWVYVSBCNO-UHFFFAOYSA-N	-1	1	305.293	2.341	50	30		DEEAMM
C=CCSc1nnc([N-]C(=O)c2snnc2CC)s1	ZINC000004941924	519091152	/nfs/dbraw/zinc/09/11/52/519091152.db2.gz	WFUBPAJLPIZCBW-UHFFFAOYSA-N	-1	1	313.433	2.482	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)n1	ZINC000005588386	683833992	/nfs/dbraw/zinc/83/39/92/683833992.db2.gz	JZCFUNASIUTFIP-UHFFFAOYSA-N	-1	1	307.697	2.086	50	30		DEEAMM
C#CCNC(=O)CCn1c(-c2ccc(C)cc2)n[n-]c1=S	ZINC000022762328	182333516	/nfs/dbraw/zinc/33/35/16/182333516.db2.gz	GRFKULYNLQQNOY-UHFFFAOYSA-N	-1	1	300.387	2.056	50	30		DEEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1C	ZINC000102603506	684057486	/nfs/dbraw/zinc/05/74/86/684057486.db2.gz	YIMPROZARJCBEF-NBUZRDOWSA-N	-1	1	300.310	2.232	50	30		DEEAMM
CCOC(=O)c1cnc(C(C)=Cc2cc(C#N)n(C)c2)[n-]c1=O	ZINC000345096965	207382334	/nfs/dbraw/zinc/38/23/34/207382334.db2.gz	NGSOTFXVUFBQEH-YHYXMXQVSA-N	-1	1	312.329	2.130	50	30		DEEAMM
O=c1cn[n-]c(=S)n1N=Cc1ccc(Cl)c(Cl)c1	ZINC000334159323	356473837	/nfs/dbraw/zinc/47/38/37/356473837.db2.gz	RHOXEGSDFOVUOK-UHFFFAOYSA-N	-1	1	301.158	2.116	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2ccccc2Br)n1	ZINC000015587606	182008233	/nfs/dbraw/zinc/00/82/33/182008233.db2.gz	CWZVPKMOHISAJS-VGOFMYFVSA-N	-1	1	307.151	2.287	50	30		DEEAMM
CCOC(=O)[N-]c1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C	ZINC000001426329	401707306	/nfs/dbraw/zinc/70/73/06/401707306.db2.gz	NMSKDMCLDKAKPK-UHFFFAOYSA-N	-1	1	312.329	2.289	50	30		DEEAMM
N#Cc1ccc(OC2CN(C(=O)c3ccc([O-])cc3F)C2)cc1	ZINC000097141957	402111129	/nfs/dbraw/zinc/11/11/29/402111129.db2.gz	ATUSFEZHIDXYKL-UHFFFAOYSA-N	-1	1	312.300	2.306	50	30		DEEAMM
CC(C)(C)c1cc([N-]S(=O)(=O)c2ccc(C#N)cc2)[nH]n1	ZINC000096433491	402085752	/nfs/dbraw/zinc/08/57/52/402085752.db2.gz	TXJGXUMJTZHAEI-UHFFFAOYSA-N	-1	1	304.375	2.380	50	30		DEEAMM
Cc1cc(=O)[n-]c(NC(=S)N=Cc2ccccc2[N+](=O)[O-])n1	ZINC000006420603	418413244	/nfs/dbraw/zinc/41/32/44/418413244.db2.gz	OYBLHGYAOANGML-VGOFMYFVSA-N	-1	1	317.330	2.215	50	30		DEEAMM
Cc1csc(=O)n1CCC(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000026253052	526306580	/nfs/dbraw/zinc/30/65/80/526306580.db2.gz	YNRPPMAOWQQLNL-UHFFFAOYSA-N	-1	1	321.284	2.033	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cc(C)c(O)c(C)c2)c(=O)o1	ZINC000102500271	684057355	/nfs/dbraw/zinc/05/73/55/684057355.db2.gz	SUYAEGIMQJUTEY-MBVDDHJVSA-N	-1	1	300.310	2.237	50	30		DEEAMM
CCn1nc(C)c(S(=O)(=O)[N-]c2cc(C#N)ccc2F)c1C	ZINC000585141407	357338584	/nfs/dbraw/zinc/33/85/84/357338584.db2.gz	UIQMMNHQUCSTSA-UHFFFAOYSA-N	-1	1	322.365	2.331	50	30		DEEAMM
CC(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000006279466	181325731	/nfs/dbraw/zinc/32/57/31/181325731.db2.gz	WEPQWNOSOOIGSV-UHFFFAOYSA-N	-1	1	315.354	2.317	50	30		DEEAMM
O=C1Nc2ccccc2[C@]1(O)[C@@H]1CCc2ccccc2/C1=N\[O-]	ZINC000100353540	280304978	/nfs/dbraw/zinc/30/49/78/280304978.db2.gz	PERULPAGJLYZOA-YTSASOAYSA-N	-1	1	308.337	2.267	50	30		DEEAMM
C=CCn1c(CCNC(=O)c2ccccc2F)n[n-]c1=S	ZINC000004520749	519177977	/nfs/dbraw/zinc/17/79/77/519177977.db2.gz	YIENWWXZSPHRFD-UHFFFAOYSA-N	-1	1	306.366	2.238	50	30		DEEAMM
C=CC[C@@H]1CC=C[C@@H](C)N1CC(=O)NCc1ccc(C(=O)[O-])o1	ZINC001529134302	1070874294	/nfs/dbraw/zinc/87/42/94/1070874294.db2.gz	SMFQRZJXQMWYJP-CHWSQXEVSA-N	-1	1	318.373	2.189	50	30		DEEAMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c1	ZINC000006315581	181329170	/nfs/dbraw/zinc/32/91/70/181329170.db2.gz	VWOMDAUXTLAAJS-UHFFFAOYSA-N	-1	1	316.338	2.130	50	30		DEEAMM
Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2sc3c(c2C#N)CCC3)n1	ZINC000000546581	401700771	/nfs/dbraw/zinc/70/07/71/401700771.db2.gz	LZUWNWZHRCULMD-UHFFFAOYSA-N	-1	1	317.330	2.002	50	30		DEEAMM
CCc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004198938	181084784	/nfs/dbraw/zinc/08/47/84/181084784.db2.gz	VXRHZRFQPWQDJW-UDPFGDFPSA-N	-1	1	319.386	2.035	50	30		DEEAMM
COc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1OC	ZINC000007056297	401736229	/nfs/dbraw/zinc/73/62/29/401736229.db2.gz	MWWJHDJECSDMJT-UHFFFAOYSA-N	-1	1	318.354	2.376	50	30		DEEAMM
CCOC(=O)c1cnc(C(C)=Cc2cc(C#N)cs2)[n-]c1=O	ZINC000193265878	201017743	/nfs/dbraw/zinc/01/77/43/201017743.db2.gz	GMOGRSLBOKDLGD-RUDMXATFSA-N	-1	1	315.354	2.440	50	30		DEEAMM
C=CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000013482074	401800058	/nfs/dbraw/zinc/80/00/58/401800058.db2.gz	FYYASFDXWNDWPP-YVMONPNESA-N	-1	1	315.285	2.119	50	30		DEEAMM
C=CCN1C(=O)/C(=C\c2ccc(SC)cc2)C(=O)[N-]C1=S	ZINC000015012433	401815236	/nfs/dbraw/zinc/81/52/36/401815236.db2.gz	XVNQEDZPUDDVHY-XFXZXTDPSA-N	-1	1	318.423	2.221	50	30		DEEAMM
C=C(C)CN1CCN(Cc2cc(C(=O)[O-])ccc2OC)CC1	ZINC001529152754	1070885986	/nfs/dbraw/zinc/88/59/86/1070885986.db2.gz	WGFZZYLQIOLNFO-UHFFFAOYSA-N	-1	1	304.390	2.087	50	30		DEEAMM
C#CCOc1c(Cl)cc(/C=C2/NC(=O)[N-]C2=O)cc1Cl	ZINC000012342711	401783915	/nfs/dbraw/zinc/78/39/15/401783915.db2.gz	WTLXWJLEQFYNGM-UXBLZVDNSA-N	-1	1	311.124	2.186	50	30		DEEAMM
COc1ccc(OC)c(NC=CC(=O)C2=C([O-])CCCC2=O)c1	ZINC000100331455	402140966	/nfs/dbraw/zinc/14/09/66/402140966.db2.gz	MXHIOHOEIPUUHT-HJWRWDBZSA-N	-1	1	317.341	2.137	50	30		DEEAMM
C[C@H](O)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000068741028	402204999	/nfs/dbraw/zinc/20/49/99/402204999.db2.gz	BPKYILOJTIALLR-NSHDSACASA-N	-1	1	302.355	2.412	50	30		DEEAMM
CCc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000252632863	402659608	/nfs/dbraw/zinc/65/96/08/402659608.db2.gz	VXRHZRFQPWQDJW-GFCCVEGCSA-N	-1	1	319.386	2.035	50	30		DEEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2cccc(C)n2)cc1	ZINC000071769445	525484090	/nfs/dbraw/zinc/48/40/90/525484090.db2.gz	ULGXZCHBYZRVBA-UHFFFAOYSA-N	-1	1	319.386	2.091	50	30		DEEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2cccc(C)n2)cc1	ZINC000071769445	525484099	/nfs/dbraw/zinc/48/40/99/525484099.db2.gz	ULGXZCHBYZRVBA-UHFFFAOYSA-N	-1	1	319.386	2.091	50	30		DEEAMM
COc1cccc(NC(=O)[N-]S(=O)(=O)c2cccs2)c1	ZINC000071769444	526138866	/nfs/dbraw/zinc/13/88/66/526138866.db2.gz	XKSXNGLCVUMBFB-UHFFFAOYSA-N	-1	1	312.372	2.472	50	30		DEEAMM
COc1cccc(NC([O-])=NS(=O)(=O)c2cccs2)c1	ZINC000071769444	526138874	/nfs/dbraw/zinc/13/88/74/526138874.db2.gz	XKSXNGLCVUMBFB-UHFFFAOYSA-N	-1	1	312.372	2.472	50	30		DEEAMM
CC(=O)C(=C([O-])c1ccccc1)[C@@]1(O)C(=O)Nc2ccccc21	ZINC000100066627	526892671	/nfs/dbraw/zinc/89/26/71/526892671.db2.gz	ZAMRFCVSTLPQHV-MAUKXSAKSA-N	-1	1	309.321	2.397	50	30		DEEAMM
Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccco1	ZINC000606347815	360997439	/nfs/dbraw/zinc/99/74/39/360997439.db2.gz	UPCDHRZKPIATHP-UHFFFAOYSA-N	-1	1	324.365	2.435	50	30		DEEAMM
C=CCN1C(=O)/C(=C\c2ccc(CC)cc2)C(=O)[N-]C1=S	ZINC000015012422	401815050	/nfs/dbraw/zinc/81/50/50/401815050.db2.gz	OMNYJRIXNIQMQW-RAXLEYEMSA-N	-1	1	300.383	2.062	50	30		DEEAMM
COc1cc2c(cc1OC)[C@@H]([N-]C(=O)C(F)(F)F)C/C2=N\O	ZINC000095921803	286259741	/nfs/dbraw/zinc/25/97/41/286259741.db2.gz	NPXXPZOFKWAMQL-YQWWIIDMSA-N	-1	1	318.251	2.005	50	30		DEEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1C	ZINC000104820632	799472789	/nfs/dbraw/zinc/47/27/89/799472789.db2.gz	YIMPROZARJCBEF-DQOPKJQZSA-N	-1	1	300.310	2.232	50	30		DEEAMM
O=C(/C=C/c1cccc(S(=O)(=O)[N-]c2ccccc2)c1)NO	ZINC000003818726	181047291	/nfs/dbraw/zinc/04/72/91/181047291.db2.gz	NCNRHFGMJRPRSK-MDZDMXLPSA-N	-1	1	318.354	2.006	50	30	fda	DEEAMM
CC/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(C)cc1	ZINC000004844889	181162013	/nfs/dbraw/zinc/16/20/13/181162013.db2.gz	QTCDLRITKLUGQV-OOIIIRTPSA-N	-1	1	319.386	2.171	50	30		DEEAMM
C=CCn1c(CNC(=O)c2ccc(OC)cc2)n[n-]c1=S	ZINC000005910732	181295817	/nfs/dbraw/zinc/29/58/17/181295817.db2.gz	OBFQPESMKFOTCI-UHFFFAOYSA-N	-1	1	304.375	2.065	50	30		DEEAMM
CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000006510000	181348101	/nfs/dbraw/zinc/34/81/01/181348101.db2.gz	BWNFGLXEIXFDAF-UHFFFAOYSA-N	-1	1	315.354	2.317	50	30		DEEAMM
O=C1Nc2ccccc2[C@]1(O)[C@H]1CCc2ccccc2/C1=N\[O-]	ZINC000100353536	280304973	/nfs/dbraw/zinc/30/49/73/280304973.db2.gz	PERULPAGJLYZOA-NRNZTOQDSA-N	-1	1	308.337	2.267	50	30		DEEAMM
Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccco1	ZINC000009452637	401762878	/nfs/dbraw/zinc/76/28/78/401762878.db2.gz	UPCDHRZKPIATHP-QGMBQPNBSA-N	-1	1	324.365	2.435	50	30		DEEAMM
COc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1C	ZINC000102603502	684057492	/nfs/dbraw/zinc/05/74/92/684057492.db2.gz	YIMPROZARJCBEF-MQDFFIGUSA-N	-1	1	300.310	2.232	50	30		DEEAMM
C#Cc1cccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1	ZINC000000380687	401696355	/nfs/dbraw/zinc/69/63/55/401696355.db2.gz	JZHANBCMYOEZJY-UHFFFAOYSA-N	-1	1	314.366	2.427	50	30		DEEAMM
CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCC#N	ZINC000002169590	401712322	/nfs/dbraw/zinc/71/23/22/401712322.db2.gz	AZJQPZIPFZGDEK-XYOKQWHBSA-N	-1	1	304.327	2.312	50	30		DEEAMM
N#Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000005652386	181267835	/nfs/dbraw/zinc/26/78/35/181267835.db2.gz	XSTORONSJAQHMX-UHFFFAOYSA-N	-1	1	316.338	2.130	50	30		DEEAMM
C=CCOc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c1	ZINC000009234983	181609013	/nfs/dbraw/zinc/60/90/13/181609013.db2.gz	KVEDDWFVRLPKGP-VOTSOKGWSA-N	-1	1	315.285	2.119	50	30		DEEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cccc(C)n2)cc1	ZINC000000153935	401688585	/nfs/dbraw/zinc/68/85/85/401688585.db2.gz	RLDFROKFPAGJLI-UHFFFAOYSA-N	-1	1	305.359	2.413	50	30		DEEAMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2cccc(C)n2)cc1	ZINC000000153935	401688586	/nfs/dbraw/zinc/68/85/86/401688586.db2.gz	RLDFROKFPAGJLI-UHFFFAOYSA-N	-1	1	305.359	2.413	50	30		DEEAMM
COc1cc2c(cc1OC)C1=CC(=N[O-])C(=O)N1C(C)(C)C2	ZINC000252625563	402659775	/nfs/dbraw/zinc/65/97/75/402659775.db2.gz	QMSRZJONPMZOFQ-UHFFFAOYSA-N	-1	1	302.330	2.052	50	30		DEEAMM
C=CCN1C(=O)C(=C2SC(=S)[N-]C2=O)c2ccccc21	ZINC000001160363	401704728	/nfs/dbraw/zinc/70/47/28/401704728.db2.gz	YYAVJARNAUEXMK-KHPPLWFESA-N	-1	1	302.380	2.078	50	30		DEEAMM
CCOC(=O)[C@H]1CCCN(/C=C2\Oc3cc([O-])ccc3C2=O)C1	ZINC000012442530	401785629	/nfs/dbraw/zinc/78/56/29/401785629.db2.gz	FNYNLGHFMMQRHL-SAIXKJTDSA-N	-1	1	317.341	2.084	50	30		DEEAMM
C=C(C)COCCNC(=O)c1ccc(Br)c([O-])c1	ZINC000096486936	402094948	/nfs/dbraw/zinc/09/49/48/402094948.db2.gz	FNVWYSJQCMANHO-UHFFFAOYSA-N	-1	1	314.179	2.477	50	30		DEEAMM
COc1cc2c(cc1OC)C1=C/C(=N/[O-])C(=O)N1C(C)(C)C2	ZINC000100740574	286257736	/nfs/dbraw/zinc/25/77/36/286257736.db2.gz	QMSRZJONPMZOFQ-BOPFTXTBSA-N	-1	1	302.330	2.052	50	30	biogenic	DEEAMM
C=CCOc1ccccc1OCCSc1nc(N)cc(=O)[n-]1	ZINC000016527089	519072568	/nfs/dbraw/zinc/07/25/68/519072568.db2.gz	BQDJFVZYXIFZJR-UHFFFAOYSA-N	-1	1	319.386	2.088	50	30		DEEAMM
CC(C)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004184473	181082709	/nfs/dbraw/zinc/08/27/09/181082709.db2.gz	DTEAZCJUKPARQD-GGNJANJASA-N	-1	1	319.386	2.206	50	30		DEEAMM
C=CCNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000006623183	181361805	/nfs/dbraw/zinc/36/18/05/181361805.db2.gz	JNJYURBYPFYXKS-UHFFFAOYSA-N	-1	1	316.382	2.403	50	30		DEEAMM
Cc1ccc(C)n1-c1nc(C=C([O-])NC2=NCCS2)cs1	ZINC000042195056	183240375	/nfs/dbraw/zinc/24/03/75/183240375.db2.gz	ZITJIYUCZBJYBO-UHFFFAOYSA-N	-1	1	320.443	2.312	50	30		DEEAMM
CC(=O)N([O-])CC(=O)Nc1ccccc1C(=O)c1ccccc1	ZINC000000083443	401687859	/nfs/dbraw/zinc/68/78/59/401687859.db2.gz	KDMBLRQUPOVTHE-UHFFFAOYSA-N	-1	1	312.325	2.094	50	30		DEEAMM
N#Cc1cc2c([n-]c1=O)CCCC2=NNc1ccc([N+](=O)[O-])cc1	ZINC000004946865	181177605	/nfs/dbraw/zinc/17/76/05/181177605.db2.gz	TVTASQJNRAZWOW-HMMYKYKNSA-N	-1	1	323.312	2.307	50	30		DEEAMM
COC(=O)[N-]c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C	ZINC000001425322	277336974	/nfs/dbraw/zinc/33/69/74/277336974.db2.gz	ICJGEEGWUDUCCM-UHFFFAOYSA-N	-1	1	318.720	2.244	50	30		DEEAMM
N#CC(=C([O-])c1cccc(-n2cccn2)n1)c1ccc(F)cn1	ZINC000078984828	355289392	/nfs/dbraw/zinc/28/93/92/355289392.db2.gz	GNBPFWWTTGLQNR-LBPRGKRZSA-N	-1	1	307.288	2.291	50	30		DEEAMM
[O-]c1c(Cl)cc(Cl)cc1C=NNc1nc(O)cs1	ZINC000005648910	181268089	/nfs/dbraw/zinc/26/80/89/181268089.db2.gz	BBFZNAMYBDLSGK-QLKAYGNNSA-N	-1	1	304.158	2.252	50	30		DEEAMM
CCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1	ZINC000105508291	402208296	/nfs/dbraw/zinc/20/82/96/402208296.db2.gz	AZTGECICMILNBR-FSNWXROXSA-N	-1	1	300.310	2.314	50	30		DEEAMM
CC(=O)C1C(=O)C(=O)N(CCC(=O)[O-])[C@H]1c1ccc(Cl)cc1	ZINC000101152687	424846587	/nfs/dbraw/zinc/84/65/87/424846587.db2.gz	JFSJDWSAYYFUBI-FSBNRTBOSA-N	-1	1	323.732	2.099	50	30		DEEAMM
CCCCOC([O-])=NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000003131565	401721745	/nfs/dbraw/zinc/72/17/45/401721745.db2.gz	VAFOHECZRJGALZ-UHFFFAOYSA-N	-1	1	302.308	2.014	50	30		DEEAMM
CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000003131565	401721748	/nfs/dbraw/zinc/72/17/48/401721748.db2.gz	VAFOHECZRJGALZ-UHFFFAOYSA-N	-1	1	302.308	2.014	50	30		DEEAMM
C=CCN1C(=O)/C(=C/c2ccc(SC)cc2)C(=O)[N-]C1=S	ZINC000000447230	401698355	/nfs/dbraw/zinc/69/83/55/401698355.db2.gz	XVNQEDZPUDDVHY-FMIVXFBMSA-N	-1	1	318.423	2.221	50	30		DEEAMM
Cc1cccn2c(=O)c(/C=N/[O-])c(NCc3ccccc3)nc12	ZINC000100673966	402142211	/nfs/dbraw/zinc/14/22/11/402142211.db2.gz	MLUNXUOFFGWGKX-YBFXNURJSA-N	-1	1	308.341	2.423	50	30		DEEAMM
N#Cc1c(=O)n(Cc2ccccc2)c(=O)[n-]c1-c1ccccc1	ZINC000000038064	303173914	/nfs/dbraw/zinc/17/39/14/303173914.db2.gz	ZUWRFSDFPAPICG-UHFFFAOYSA-N	-1	1	303.321	2.124	50	30		DEEAMM
C=CCn1c(CC(=O)Nc2ccccc2OC)n[n-]c1=S	ZINC000004739114	181145036	/nfs/dbraw/zinc/14/50/36/181145036.db2.gz	YXNLWCKAENBJGX-UHFFFAOYSA-N	-1	1	304.375	2.316	50	30		DEEAMM
CC/C(=N\N=C1/NC(=O)C(CC(=O)[O-])S1)c1ccc(C)cc1	ZINC000004844890	181161953	/nfs/dbraw/zinc/16/19/53/181161953.db2.gz	QTCDLRITKLUGQV-PBSOMRJOSA-N	-1	1	319.386	2.171	50	30		DEEAMM
COc1cc(C=Nn2cn[n-]c2=S)ccc1OC(F)F	ZINC000036611079	401906113	/nfs/dbraw/zinc/90/61/13/401906113.db2.gz	OYTPILULGNVHSK-PJQLUOCWSA-N	-1	1	300.290	2.433	50	30		DEEAMM
CCc1n[nH]c(=S)n1N=Cc1cc(OC)cc([N+](=O)[O-])c1[O-]	ZINC000252640227	402659580	/nfs/dbraw/zinc/65/95/80/402659580.db2.gz	YRQYVFWFKBBXCV-UHFFFAOYSA-N	-1	1	323.334	2.008	50	30		DEEAMM
CC(=O)C1C(=O)C(=O)N(CCC(=O)[O-])[C@@H]1c1ccc(Cl)cc1	ZINC000101152689	424846675	/nfs/dbraw/zinc/84/66/75/424846675.db2.gz	JFSJDWSAYYFUBI-LLBKUYECSA-N	-1	1	323.732	2.099	50	30		DEEAMM
CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1	ZINC000018067894	518401340	/nfs/dbraw/zinc/40/13/40/518401340.db2.gz	VGZSUPCWNCWDAN-UHFFFAOYSA-N	-1	1	324.402	2.414	50	30	world	DEEAMM
CC(=O)c1ccc(S(=O)(=O)N=C([O-])NC2CCCCC2)cc1	ZINC000018067894	518401347	/nfs/dbraw/zinc/40/13/47/518401347.db2.gz	VGZSUPCWNCWDAN-UHFFFAOYSA-N	-1	1	324.402	2.414	50	30	world	DEEAMM
CC(C)(C)OC([O-])=NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000034619949	518774789	/nfs/dbraw/zinc/77/47/89/518774789.db2.gz	WAYBGHIVTXTUCZ-UHFFFAOYSA-N	-1	1	302.308	2.013	50	30		DEEAMM
CC(C)(C)OC(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000034619949	518774793	/nfs/dbraw/zinc/77/47/93/518774793.db2.gz	WAYBGHIVTXTUCZ-UHFFFAOYSA-N	-1	1	302.308	2.013	50	30		DEEAMM
C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)CNCc2ccccc2)C1	ZINC000091871565	519109735	/nfs/dbraw/zinc/10/97/35/519109735.db2.gz	BIBZGDCAEOEUFE-GOSISDBHSA-N	-1	1	316.401	2.046	50	30		DEEAMM
Cc1cccc(S(=O)(=O)[N-]C(=O)c2ccn3cncc3c2)c1	ZINC000095463412	185371199	/nfs/dbraw/zinc/37/11/99/185371199.db2.gz	KJDRZAYIKVLMDI-UHFFFAOYSA-N	-1	1	315.354	2.336	50	30		DEEAMM
O=C(c1ccc2c3c1cccc3C(=O)N([O-])C2=O)N1CCCCC1	ZINC000000507434	401699495	/nfs/dbraw/zinc/69/94/95/401699495.db2.gz	LXYZSZDTMDLBGW-UHFFFAOYSA-N	-1	1	324.336	2.451	50	30		DEEAMM
C#CCOc1ccc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc1	ZINC000009287490	401761039	/nfs/dbraw/zinc/76/10/39/401761039.db2.gz	SXVMKNANAYDSEH-LCYFTJDESA-N	-1	1	315.354	2.343	50	30		DEEAMM
C#CCOc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1	ZINC000009287490	401761042	/nfs/dbraw/zinc/76/10/42/401761042.db2.gz	SXVMKNANAYDSEH-LCYFTJDESA-N	-1	1	315.354	2.343	50	30		DEEAMM
CCOC(=O)C1CCN(/C=C2\Oc3cc([O-])ccc3C2=O)CC1	ZINC000012442595	401786158	/nfs/dbraw/zinc/78/61/58/401786158.db2.gz	YSATWALMDDHVLT-GDNBJRDFSA-N	-1	1	317.341	2.084	50	30		DEEAMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)CCO3)c1	ZINC000026543732	401841439	/nfs/dbraw/zinc/84/14/39/401841439.db2.gz	PJDUDRPCPDKERZ-UHFFFAOYSA-N	-1	1	300.339	2.294	50	30		DEEAMM
C=CC[C@]1(C(=O)[O-])CCCN(C(=O)CNCc2ccccc2)C1	ZINC000091871563	519120305	/nfs/dbraw/zinc/12/03/05/519120305.db2.gz	BIBZGDCAEOEUFE-SFHVURJKSA-N	-1	1	316.401	2.046	50	30		DEEAMM
CC(N=Nc1ccc(S(=O)(=O)[O-])cc1)c1ccc(O)cc1	ZINC000004955522	634770585	/nfs/dbraw/zinc/77/05/85/634770585.db2.gz	CNDZGGXMVNXVHT-XNTDXEJSSA-N	-1	1	306.343	2.475	50	30		DEEAMM
CCc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1	ZINC000004198937	181084847	/nfs/dbraw/zinc/08/48/47/181084847.db2.gz	VXRHZRFQPWQDJW-UWONZBIMSA-N	-1	1	319.386	2.035	50	30		DEEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccncc1)CC(=O)N2	ZINC000670416160	540931841	/nfs/dbraw/zinc/93/18/41/540931841.db2.gz	UGXBOBZBCMWUBM-SNVBAGLBSA-N	-1	1	314.370	2.329	50	30		DEEAMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000006316391	181329648	/nfs/dbraw/zinc/32/96/48/181329648.db2.gz	WQTLMRGOJOKIRH-UHFFFAOYSA-N	-1	1	316.338	2.130	50	30		DEEAMM
CCOc1cccc(C=CC(=O)c2c([O-])cc(C)oc2=O)c1	ZINC000102786798	424848137	/nfs/dbraw/zinc/84/81/37/424848137.db2.gz	SCCKSQOVKDHMOW-PTZVLDCSSA-N	-1	1	300.310	2.314	50	30		DEEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCc2ccccc2)cc1	ZINC000000205673	401690747	/nfs/dbraw/zinc/69/07/47/401690747.db2.gz	CZHCDTXIWCBSSU-UHFFFAOYSA-N	-1	1	318.398	2.430	50	30		DEEAMM
Cc1ccc(S(=O)(=O)N=C([O-])NCCc2ccccc2)cc1	ZINC000000205673	401690749	/nfs/dbraw/zinc/69/07/49/401690749.db2.gz	CZHCDTXIWCBSSU-UHFFFAOYSA-N	-1	1	318.398	2.430	50	30		DEEAMM
COC(=O)c1ccc(COc2ccc(/C=N/[O-])cc2OC)o1	ZINC000100639510	402142192	/nfs/dbraw/zinc/14/21/92/402142192.db2.gz	JRQXYLHJFNQJQN-LZYBPNLTSA-N	-1	1	305.286	2.462	50	30		DEEAMM
Cc1cc([O-])c(C(=O)C=Cc2cnn(-c3ccccc3)c2)c(=O)o1	ZINC000105328953	684059810	/nfs/dbraw/zinc/05/98/10/684059810.db2.gz	IJPNWUUEZXHXPJ-ZPUOCTKUSA-N	-1	1	322.320	2.101	50	30		DEEAMM
Cc1cc(=O)[n-]c(NN=Cc2cc(Br)ccc2O)n1	ZINC000254015297	685197049	/nfs/dbraw/zinc/19/70/49/685197049.db2.gz	FUEYAMPVHZVECP-UHFFFAOYSA-N	-1	1	323.150	2.405	50	30		DEEAMM