smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1	ZINC000408550975	557417813	/nfs/dbraw/zinc/41/78/13/557417813.db2.gz	GMAHBTDPPYXILF-UHFFFAOYSA-N	-1	3	414.405	3.187	40	30		HGEBHM
COc1cc(Br)c([O-])c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000408589885	557499553	/nfs/dbraw/zinc/49/95/53/557499553.db2.gz	NHPISANAPUQKIJ-FRKPEAEDSA-N	-1	3	411.168	3.426	40	30		HGEBHM
O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)N[O-]	ZINC000198485396	559032191	/nfs/dbraw/zinc/03/21/91/559032191.db2.gz	AFDPFLDWOXXHQM-NRFANRHFSA-N	-1	3	403.523	3.044	40	30		HGEBHM
O=C(Oc1ccc(C=NNc2nc([O-])cs2)cc1)c1cccc(Br)c1	ZINC000003073053	568853890	/nfs/dbraw/zinc/85/38/90/568853890.db2.gz	AJYFXOVTMAHYNR-DJKKODMXSA-N	-1	3	418.272	3.221	40	30		HGEBHM
CSc1ncc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)cn1	ZINC000585294062	571310361	/nfs/dbraw/zinc/31/03/61/571310361.db2.gz	NHBASBOWEYNXGU-INIZCTEOSA-N	-1	3	409.544	4.002	40	30		HGEBHM
C=CCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000408592461	557506339	/nfs/dbraw/zinc/50/63/39/557506339.db2.gz	KPMKJTCHVIRNSO-MRXNPFEDSA-N	-1	3	413.326	3.185	40	30		HGEBHM
CC(=O)Nc1cccc(NC(=O)CSc2nc(N=NC3CCCCC3)n[n-]2)c1	ZINC000020310215	558355111	/nfs/dbraw/zinc/35/51/11/558355111.db2.gz	WDXXECGERFWMSD-UHFFFAOYSA-N	-1	3	401.496	3.226	40	30		HGEBHM
CC(=O)Nc1cccc(NC(=O)CSc2nnc(N=NC3CCCCC3)[n-]2)c1	ZINC000020310215	558355113	/nfs/dbraw/zinc/35/51/13/558355113.db2.gz	WDXXECGERFWMSD-UHFFFAOYSA-N	-1	3	401.496	3.226	40	30		HGEBHM
CC(=O)Nc1cccc(NC(=O)CSc2n[n-]c(N=NC3CCCCC3)n2)c1	ZINC000020310215	558355115	/nfs/dbraw/zinc/35/51/15/558355115.db2.gz	WDXXECGERFWMSD-UHFFFAOYSA-N	-1	3	401.496	3.226	40	30		HGEBHM
COc1ccccc1N=C1NC(=O)/C(=C/c2ccc([O-])c(OC)c2[N+](=O)[O-])S1	ZINC000408721211	557769009	/nfs/dbraw/zinc/76/90/09/557769009.db2.gz	MLWGBUJTVZNGNO-ZROIWOOFSA-N	-1	3	401.400	3.209	40	30		HGEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000040389019	558948480	/nfs/dbraw/zinc/94/84/80/558948480.db2.gz	UBHMHEFUOIDRGN-PBHICJAKSA-N	-1	3	421.501	3.246	40	30		HGEBHM
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1[O-]	ZINC000409081657	560673876	/nfs/dbraw/zinc/67/38/76/560673876.db2.gz	HMDNMAUZQRBBGF-GHXNOFRVSA-N	-1	3	421.190	3.350	40	30		HGEBHM
COc1cccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(F)cc3)S2)c1	ZINC000013423974	560811240	/nfs/dbraw/zinc/81/12/40/560811240.db2.gz	CRFYJZGTKZXSDO-VJUVOTIISA-N	-1	3	414.462	3.175	40	30		HGEBHM
COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1[O-]	ZINC000013964990	560831337	/nfs/dbraw/zinc/83/13/37/560831337.db2.gz	CNCKEZWEHLIDRY-CAOOACKPSA-N	-1	3	419.684	3.129	40	30		HGEBHM
O=C(COc1ccc(/N=C\c2cc(Br)ccc2[O-])cc1)N1CCOCC1	ZINC000059520243	568709037	/nfs/dbraw/zinc/70/90/37/568709037.db2.gz	QUGNXJZFTKEKNL-MTJSOVHGSA-N	-1	3	419.275	3.143	40	30		HGEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000139088492	568752729	/nfs/dbraw/zinc/75/27/29/568752729.db2.gz	UBHMHEFUOIDRGN-RHSMWYFYSA-N	-1	3	421.501	3.246	40	30		HGEBHM
C=CCNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000408592460	557506258	/nfs/dbraw/zinc/50/62/58/557506258.db2.gz	KPMKJTCHVIRNSO-INIZCTEOSA-N	-1	3	413.326	3.185	40	30		HGEBHM
CN(C)c1ncc(CN2CCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)cn1	ZINC000585294492	568746499	/nfs/dbraw/zinc/74/64/99/568746499.db2.gz	GWFXUVNHWBNZLK-QGZVFWFLSA-N	-1	3	406.519	3.346	40	30		HGEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1[O-]	ZINC000409288079	560707061	/nfs/dbraw/zinc/70/70/61/560707061.db2.gz	CLCKJCPFOXJHTF-UHFFFAOYSA-N	-1	3	415.291	3.375	40	30		HGEBHM
C#CCOc1ccc(CN2CCC(c3cc(=O)[n-]c(N4CCCC4)n3)CC2)cc1OC	ZINC000019550151	569018095	/nfs/dbraw/zinc/01/80/95/569018095.db2.gz	GBKHNCNISAZTIH-UHFFFAOYSA-N	-1	3	422.529	3.183	40	30		HGEBHM
CSc1ncc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)cn1	ZINC000585294064	571310384	/nfs/dbraw/zinc/31/03/84/571310384.db2.gz	NHBASBOWEYNXGU-MRXNPFEDSA-N	-1	3	409.544	4.002	40	30		HGEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610096	518647550	/nfs/dbraw/zinc/64/75/50/518647550.db2.gz	SBLHGEMEBLAOSS-KRWDZBQOSA-N	-1	3	421.501	3.104	40	30		HGEBHM
CCCCCCCCCCS(=O)(=O)[N-]/N=C1/c2cc([N+](=O)[O-])ccc2NC1=O	ZINC000100945897	559142188	/nfs/dbraw/zinc/14/21/88/559142188.db2.gz	NYBNPIJONBCPPR-UHFFFAOYSA-N	-1	3	410.496	3.311	40	30		HGEBHM
COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1[O-]	ZINC000408908374	560652717	/nfs/dbraw/zinc/65/27/17/560652717.db2.gz	BYGBGOJSSZZRHJ-PXNMLYILSA-N	-1	3	413.171	3.360	40	30		HGEBHM
C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OCC)cc2)cc1Cl	ZINC000408617251	557543883	/nfs/dbraw/zinc/54/38/83/557543883.db2.gz	CHFOBZWFRXSPRX-UHFFFAOYSA-N	-1	3	424.906	3.221	40	30		HGEBHM
CCN(CC)c1nc(N=NCc2ccncc2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1	ZINC000014920291	558679261	/nfs/dbraw/zinc/67/92/61/558679261.db2.gz	NFRJHXWONKXUGU-FYJGNVAPSA-N	-1	3	407.438	3.211	40	30		HGEBHM
O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000005483614	560626714	/nfs/dbraw/zinc/62/67/14/560626714.db2.gz	KQFKJQDLVJZSNF-KRWDZBQOSA-N	-1	3	402.366	3.168	40	30		HGEBHM
O=C(C1=C([O-])C(=O)N(c2ncccn2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000005483614	560626715	/nfs/dbraw/zinc/62/67/15/560626715.db2.gz	KQFKJQDLVJZSNF-KRWDZBQOSA-N	-1	3	402.366	3.168	40	30		HGEBHM
CN(C)c1ncc(CN2CCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)cn1	ZINC000585294491	568747201	/nfs/dbraw/zinc/74/72/01/568747201.db2.gz	GWFXUVNHWBNZLK-KRWDZBQOSA-N	-1	3	406.519	3.346	40	30		HGEBHM
COc1ccc(NC(=O)COc2c(Br)cc(/C=N\[O-])cc2OC)cc1	ZINC000105956757	569362687	/nfs/dbraw/zinc/36/26/87/569362687.db2.gz	FBRPFLHUOAWDIP-OCKHKDLRSA-N	-1	3	409.236	3.292	40	30		HGEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000040389021	518647496	/nfs/dbraw/zinc/64/74/96/518647496.db2.gz	UBHMHEFUOIDRGN-YOEHRIQHSA-N	-1	3	421.501	3.246	40	30		HGEBHM
CCOc1c([O-])ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-]	ZINC000002773336	568932153	/nfs/dbraw/zinc/93/21/53/568932153.db2.gz	LERBMOSYKSDDMY-QGZVFWFLSA-N	-1	3	413.455	3.218	40	30		HGEBHM
N#Cc1ccc(-c2ccc(CN3CCc4c(=O)[n-]c(N5CCCCC5)nc4C3)o2)cc1	ZINC000013566340	558843600	/nfs/dbraw/zinc/84/36/00/558843600.db2.gz	GXOQELLSYBDQMX-UHFFFAOYSA-N	-1	3	415.497	3.450	40	30		HGEBHM
C=CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=S	ZINC000408962635	560658569	/nfs/dbraw/zinc/65/85/69/560658569.db2.gz	IRLAVVLYYPKGSO-XFFZJAGNSA-N	-1	3	403.266	3.384	40	30		HGEBHM
CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]1c1csc([N-]c2cc(C#N)ccn2)n1	ZINC000585295249	568746475	/nfs/dbraw/zinc/74/64/75/568746475.db2.gz	RSQHBFOAULXEEQ-MRXNPFEDSA-N	-1	3	423.502	3.390	40	30		HGEBHM
C#CCOc1cccc(CN2CCC[C@@H](c3nc(-c4ccncc4)cc(=O)[n-]3)C2)c1	ZINC000072397130	568920120	/nfs/dbraw/zinc/92/01/20/568920120.db2.gz	BOGSHXDRVUKYEV-HXUWFJFHSA-N	-1	3	400.482	3.224	40	30		HGEBHM
C#CCOc1ccccc1CN1CCC(c2cc(=O)[n-]c(-c3ccncc3)n2)CC1	ZINC000019014302	569017702	/nfs/dbraw/zinc/01/77/02/569017702.db2.gz	HRHDAUBRIBTMFT-UHFFFAOYSA-N	-1	3	400.482	3.224	40	30		HGEBHM
CCN(C)S(=O)(=O)c1csc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)c1	ZINC000006680328	569086907	/nfs/dbraw/zinc/08/69/07/569086907.db2.gz	PHNOMYIHEDQTGH-UHFFFAOYSA-N	-1	3	409.558	3.453	40	30		HGEBHM
COc1c([O-])cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1I	ZINC000008815975	569390411	/nfs/dbraw/zinc/39/04/11/569390411.db2.gz	OZEGHFCZJCZJOM-LZYBPNLTSA-N	-1	3	413.171	3.360	40	30		HGEBHM
C/C(=N\[O-])c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2	ZINC000005638764	568453308	/nfs/dbraw/zinc/45/33/08/568453308.db2.gz	QRGMUYMZZVWAHW-HAVVHWLPSA-N	-1	3	417.458	3.147	40	30		HGEBHM
COc1ccccc1NC(=O)COc1c(Br)cc(/C=N\[O-])cc1OC	ZINC000105883833	569362689	/nfs/dbraw/zinc/36/26/89/569362689.db2.gz	JSKGDPGENWZGRA-OCKHKDLRSA-N	-1	3	409.236	3.292	40	30		HGEBHM
CCOc1ccccc1/N=C1\SCCN1C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000009963317	569394721	/nfs/dbraw/zinc/39/47/21/569394721.db2.gz	HXXQFJQNKGGHKK-LVWGJNHUSA-N	-1	3	424.526	3.458	40	30		HGEBHM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1[O-]	ZINC000409279980	560706113	/nfs/dbraw/zinc/70/61/13/560706113.db2.gz	IYDLMYNCOKFKOZ-UHFFFAOYSA-N	-1	3	401.264	3.121	40	30		HGEBHM
COc1ccccc1CN/N=C/c1cc(I)c([O-])c(OC)c1	ZINC000020761431	568458193	/nfs/dbraw/zinc/45/81/93/568458193.db2.gz	LOOYGWJQLFIJHF-GIJQJNRQSA-N	-1	3	412.227	3.138	40	30		HGEBHM
O=C(CSc1nc(N=NC2CCCCC2)n[n-]1)Nc1ccc2c(c1)OCCO2	ZINC000020494087	558379467	/nfs/dbraw/zinc/37/94/67/558379467.db2.gz	YLTMYEUCCHWULI-UHFFFAOYSA-N	-1	3	402.480	3.039	40	30		HGEBHM
O=C(CSc1nnc(N=NC2CCCCC2)[n-]1)Nc1ccc2c(c1)OCCO2	ZINC000020494087	558379470	/nfs/dbraw/zinc/37/94/70/558379470.db2.gz	YLTMYEUCCHWULI-UHFFFAOYSA-N	-1	3	402.480	3.039	40	30		HGEBHM
O=C(CSc1n[n-]c(N=NC2CCCCC2)n1)Nc1ccc2c(c1)OCCO2	ZINC000020494087	558379473	/nfs/dbraw/zinc/37/94/73/558379473.db2.gz	YLTMYEUCCHWULI-UHFFFAOYSA-N	-1	3	402.480	3.039	40	30		HGEBHM
Cc1c(C=N[N-]c2nnc3c4cccc(C)c4[nH]c3n2)c(=O)n(-c2ccccc2)n1C	ZINC000015016230	558702048	/nfs/dbraw/zinc/70/20/48/558702048.db2.gz	XIKFLQKRQKSTOJ-FSJBWODESA-N	-1	3	412.457	3.058	40	30		HGEBHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3O)nc(N3CCCC3)n2)cc1	ZINC000014921305	558936795	/nfs/dbraw/zinc/93/67/95/558936795.db2.gz	CRKNHHCEHWAHGK-FYJGNVAPSA-N	-1	3	420.433	3.275	40	30		HGEBHM
CC/N=C1\S/C(=C\c2ccc([O-])c(I)c2)C(=O)N1CC	ZINC000408847505	560646679	/nfs/dbraw/zinc/64/66/79/560646679.db2.gz	NFUULVMYSODYAZ-ZAPVNNSISA-N	-1	3	402.257	3.309	40	30		HGEBHM
CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)n[n-]2)c(C#N)c1C	ZINC000409272155	569387102	/nfs/dbraw/zinc/38/71/02/569387102.db2.gz	LZBACPLVBYHMMV-UHFFFAOYSA-N	-1	3	417.472	3.214	40	30		HGEBHM
CCOC(=O)c1sc(NC(=O)CSc2n[n-]c(-c3ccco3)n2)c(C#N)c1C	ZINC000409272155	569387104	/nfs/dbraw/zinc/38/71/04/569387104.db2.gz	LZBACPLVBYHMMV-UHFFFAOYSA-N	-1	3	417.472	3.214	40	30		HGEBHM
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)[n-]2)c(C#N)c1C	ZINC000409272155	569387100	/nfs/dbraw/zinc/38/71/00/569387100.db2.gz	LZBACPLVBYHMMV-UHFFFAOYSA-N	-1	3	417.472	3.214	40	30		HGEBHM
O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1	ZINC000005483898	560626777	/nfs/dbraw/zinc/62/67/77/560626777.db2.gz	KQFKJQDLVJZSNF-QGZVFWFLSA-N	-1	3	402.366	3.168	40	30		HGEBHM
O=C(C1=C([O-])C(=O)N(c2ncccn2)C1c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000005483898	560626779	/nfs/dbraw/zinc/62/67/79/560626779.db2.gz	KQFKJQDLVJZSNF-QGZVFWFLSA-N	-1	3	402.366	3.168	40	30		HGEBHM
CN(C)C=C1C(=O)c2c[n-]c3nn(-c4ccccc4)c(=O)c-3c2C[C@@H]1c1ccco1	ZINC000013639738	560826231	/nfs/dbraw/zinc/82/62/31/560826231.db2.gz	CTKUSHLSDHCHRJ-LUJRCDHRSA-N	-1	3	400.438	3.275	40	30		HGEBHM
[O-]c1ccc(Br)cc1/C=N/c1ccc(N2CCN(CCO)CC2)cc1	ZINC000019287598	560872429	/nfs/dbraw/zinc/87/24/29/560872429.db2.gz	NHWIXMPRZLPWEA-KGENOOAVSA-N	-1	3	404.308	3.020	40	30		HGEBHM
CCOc1ccc2nc(NCC[N-]S(=O)(=O)c3ccccc3F)c(C#N)cc2c1	ZINC000035311187	569030748	/nfs/dbraw/zinc/03/07/48/569030748.db2.gz	DCFZCVMKQBFXGV-UHFFFAOYSA-N	-1	3	414.462	3.035	40	30		HGEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000139088630	557658770	/nfs/dbraw/zinc/65/87/70/557658770.db2.gz	UBHMHEFUOIDRGN-WMLDXEAASA-N	-1	3	421.501	3.246	40	30		HGEBHM
O=C(COc1ccc(/C=N\c2ccccc2[O-])cc1Br)N1CCOCC1	ZINC000409377044	560717924	/nfs/dbraw/zinc/71/79/24/560717924.db2.gz	FNUUOWQMHRVDFA-MTJSOVHGSA-N	-1	3	419.275	3.143	40	30		HGEBHM
O=C(CSc1nc(N=NC2CCCCCC2)n[n-]1)Nc1ccc2c(c1)OCO2	ZINC000020494090	558379493	/nfs/dbraw/zinc/37/94/93/558379493.db2.gz	CGWGBQUOQIROEA-UHFFFAOYSA-N	-1	3	402.480	3.386	40	30		HGEBHM
O=C(CSc1nnc(N=NC2CCCCCC2)[n-]1)Nc1ccc2c(c1)OCO2	ZINC000020494090	558379496	/nfs/dbraw/zinc/37/94/96/558379496.db2.gz	CGWGBQUOQIROEA-UHFFFAOYSA-N	-1	3	402.480	3.386	40	30		HGEBHM
O=C(CSc1n[n-]c(N=NC2CCCCCC2)n1)Nc1ccc2c(c1)OCO2	ZINC000020494090	558379498	/nfs/dbraw/zinc/37/94/98/558379498.db2.gz	CGWGBQUOQIROEA-UHFFFAOYSA-N	-1	3	402.480	3.386	40	30		HGEBHM
COc1cc(C=NNc2nc3ccccc3[nH]2)cc(I)c1[O-]	ZINC000004750490	560736371	/nfs/dbraw/zinc/73/63/71/560736371.db2.gz	FWEVXDLYOUGUKE-CAOOACKPSA-N	-1	3	408.199	3.328	40	30		HGEBHM
N#CC1=C([O-])NC(Nc2ccc(Cl)cc2)=NC12CCN(Cc1ccccc1)CC2	ZINC000020673373	526498735	/nfs/dbraw/zinc/49/87/35/526498735.db2.gz	XEBXIOUBMFXVSH-LJQANCHMSA-N	-1	3	407.905	3.412	40	30		HGEBHM
C#CCOc1cccc(CN2CCC[C@H](c3nc(-c4ccncc4)cc(=O)[n-]3)C2)c1	ZINC000072397129	568920391	/nfs/dbraw/zinc/92/03/91/568920391.db2.gz	BOGSHXDRVUKYEV-FQEVSTJZSA-N	-1	3	400.482	3.224	40	30		HGEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)c2ccc3c(c2)OCO3)[n-]1)c1ccc(F)cc1	ZINC000006854977	568936989	/nfs/dbraw/zinc/93/69/89/568936989.db2.gz	JKBUHEFQZHBNRE-JJFYIABZSA-N	-1	3	413.434	3.484	40	30		HGEBHM
CSc1nc(-c2ccc(Cl)cc2)nc(SCc2cc(=O)[n-]c(=O)[nH]2)c1C#N	ZINC000016248715	569030348	/nfs/dbraw/zinc/03/03/48/569030348.db2.gz	OSMSAYIXPIZKOC-UHFFFAOYSA-N	-1	3	417.903	3.059	40	30		HGEBHM
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(Br)c1[O-]	ZINC000009194265	569391864	/nfs/dbraw/zinc/39/18/64/569391864.db2.gz	UXMGCSHRUMMJGB-WVRZTESPSA-N	-1	3	419.275	3.085	40	30		HGEBHM
C=CCN1C(=O)/C(=C\c2cc(I)ccc2[O-])SC1=S	ZINC000033321329	518832646	/nfs/dbraw/zinc/83/26/46/518832646.db2.gz	CUNMPQGVXLRUBW-YRNVUSSQSA-N	-1	3	403.266	3.384	40	30		HGEBHM
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccccc1[O-]	ZINC000408599113	557509662	/nfs/dbraw/zinc/50/96/62/557509662.db2.gz	FAPNDQKBILMCDJ-UHFFFAOYSA-N	-1	3	424.482	3.354	40	30		HGEBHM
CCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccccc3)S2)cc1	ZINC000005006785	560620678	/nfs/dbraw/zinc/62/06/78/560620678.db2.gz	VKDPCIIZLKPHOW-SDCZFJSOSA-N	-1	3	410.499	3.426	40	30		HGEBHM
COc1cc(C=NNc2nc3ccccc3n2C)cc(I)c1[O-]	ZINC000408666558	557652152	/nfs/dbraw/zinc/65/21/52/557652152.db2.gz	VCZZLOWMASIGGY-GIJQJNRQSA-N	-1	3	422.226	3.338	40	30		HGEBHM
CCOC(=O)C(O)=CC(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc(OC)cc1	ZINC000100928992	559141858	/nfs/dbraw/zinc/14/18/58/559141858.db2.gz	KSPJIWSOJILAPO-MTGKDYNDSA-N	-1	3	423.421	3.169	40	30		HGEBHM
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000409315288	560709345	/nfs/dbraw/zinc/70/93/45/560709345.db2.gz	ISVHFZFKTQNYJI-UHFFFAOYSA-N	-1	3	402.248	3.405	40	30		HGEBHM
CCOc1c([O-])ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-]	ZINC000002773335	568932082	/nfs/dbraw/zinc/93/20/82/568932082.db2.gz	LERBMOSYKSDDMY-KRWDZBQOSA-N	-1	3	413.455	3.218	40	30		HGEBHM
CCOC(=O)c1n[nH]cc1CN1CCC[C@H]1c1csc([N-]c2cc(C#N)ccn2)n1	ZINC000585295248	568746398	/nfs/dbraw/zinc/74/63/98/568746398.db2.gz	RSQHBFOAULXEEQ-INIZCTEOSA-N	-1	3	423.502	3.390	40	30		HGEBHM
COCc1cc(C)nc(N=NCc2cc(Br)c([O-])c(OC)c2)c1C#N	ZINC000254592598	569318521	/nfs/dbraw/zinc/31/85/21/569318521.db2.gz	IBBAJZAMJVFNNY-UHFFFAOYSA-N	-1	3	405.252	3.331	40	30		HGEBHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1)Nc1ccc(Cl)cc1	ZINC000020457362	558370486	/nfs/dbraw/zinc/37/04/86/558370486.db2.gz	RFABASXYKMFTBM-DJKKODMXSA-N	-1	3	402.867	3.341	40	30		HGEBHM
O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1)Nc1ccc(Cl)cc1	ZINC000020457362	558370488	/nfs/dbraw/zinc/37/04/88/558370488.db2.gz	RFABASXYKMFTBM-DJKKODMXSA-N	-1	3	402.867	3.341	40	30		HGEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1	ZINC000007361416	569337256	/nfs/dbraw/zinc/33/72/56/569337256.db2.gz	WVMJHWHARBKCOP-UHFFFAOYSA-N	-1	3	416.499	3.297	40	30		HGEBHM
C=CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(F)cc3F)CC2)cc1	ZINC000225927986	559272474	/nfs/dbraw/zinc/27/24/74/559272474.db2.gz	VZYRXSSPXVEDGU-UHFFFAOYSA-N	-1	3	422.453	3.120	40	30		HGEBHM
CN(C)C=C1C(=O)c2c[n-]c3nn(-c4ccccc4)c(=O)c-3c2C[C@H]1c1ccco1	ZINC000013639740	560826220	/nfs/dbraw/zinc/82/62/20/560826220.db2.gz	CTKUSHLSDHCHRJ-QLENYVDCSA-N	-1	3	400.438	3.275	40	30		HGEBHM
CCOCOC[C@H](C[C@H](C)C(=O)N[O-])NC(=O)c1ccc(Oc2ccccc2)cc1	ZINC000003820402	568736717	/nfs/dbraw/zinc/73/67/17/568736717.db2.gz	HDWWQELUBWGQGA-WMZOPIPTSA-N	-1	3	416.474	3.120	40	30	investigational	HGEBHM
N#CC1=C([O-])NC(Nc2ccc(Cl)cc2)=NC12CCN(Cc1ccccc1)CC2	ZINC000020673376	526511226	/nfs/dbraw/zinc/51/12/26/526511226.db2.gz	XEBXIOUBMFXVSH-IBGZPJMESA-N	-1	3	407.905	3.412	40	30		HGEBHM
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cc(F)ccc2[O-])c([N+](=O)[O-])c1	ZINC000102957753	569042263	/nfs/dbraw/zinc/04/22/63/569042263.db2.gz	PFYWDLQDXAWFRZ-UDWIEESQSA-N	-1	3	424.454	3.306	40	30		HGEBHM
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(Br)c1[O-]	ZINC000009194262	569391823	/nfs/dbraw/zinc/39/18/23/569391823.db2.gz	UXMGCSHRUMMJGB-XBCPNKJWSA-N	-1	3	419.275	3.085	40	30		HGEBHM
C=CCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC	ZINC000032111765	519002221	/nfs/dbraw/zinc/00/22/21/519002221.db2.gz	NOIWJGLCZSNLON-MDWZMJQESA-N	-1	3	411.277	3.129	40	30		HGEBHM
CCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1[O-]	ZINC000036623626	520646835	/nfs/dbraw/zinc/64/68/35/520646835.db2.gz	BTSSDSGEPQSKEZ-ZDLGFXPLSA-N	-1	3	413.293	3.174	40	30		HGEBHM
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1cc(=O)[n-]c(=O)[nH]1	ZINC000006548688	569064698	/nfs/dbraw/zinc/06/46/98/569064698.db2.gz	VNQCPCQCUURIAR-UHFFFAOYSA-N	-1	3	404.373	3.308	40	30		HGEBHM
C=CCOc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2ccccc2F)cc1	ZINC000225922479	559272487	/nfs/dbraw/zinc/27/24/87/559272487.db2.gz	LSABFGPLIDAYHB-UHFFFAOYSA-N	-1	3	406.479	3.227	40	30		HGEBHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610091	518646986	/nfs/dbraw/zinc/64/69/86/518646986.db2.gz	SBLHGEMEBLAOSS-QGZVFWFLSA-N	-1	3	421.501	3.104	40	30		HGEBHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccncc3)nc(N3CCCCC3)n2)cc1	ZINC000034868426	527369724	/nfs/dbraw/zinc/36/97/24/527369724.db2.gz	JZFOBHOSYSVFRM-HMAPJEAMSA-N	-1	3	419.449	3.355	40	30		HGEBHM
C=CCSc1nnc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)s1	ZINC000223530437	559124315	/nfs/dbraw/zinc/12/43/15/559124315.db2.gz	FZNJIADSNHHJID-UHFFFAOYSA-N	-1	3	404.926	3.093	40	30		HGEBHM
CCOC(=O)C(O)=CC(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(OC)cc1	ZINC000100928994	559141917	/nfs/dbraw/zinc/14/19/17/559141917.db2.gz	KSPJIWSOJILAPO-LVSKKATPSA-N	-1	3	423.421	3.169	40	30		HGEBHM
O=C(COc1ccc(/C=N/c2ccc([O-])cc2)cc1Br)N1CCOCC1	ZINC000409378347	560718285	/nfs/dbraw/zinc/71/82/85/560718285.db2.gz	OKABHXVTGKZVMV-CIAFOILYSA-N	-1	3	419.275	3.143	40	30		HGEBHM
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c1	ZINC000222677061	568767690	/nfs/dbraw/zinc/76/76/90/568767690.db2.gz	DVQHVZUVILYKTH-UHFFFAOYSA-N	-1	3	407.451	3.377	40	30		HGEBHM
COC(=O)c1sc([N-]C(=S)NC(=O)c2cccc(C)c2OC)c(C#N)c1C	ZINC000408625586	569386156	/nfs/dbraw/zinc/38/61/56/569386156.db2.gz	YSOBLUTVFUXFPV-UHFFFAOYSA-N	-1	3	403.485	3.159	40	30		HGEBHM
CCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccccc3)S2)cc1	ZINC000006351326	560630286	/nfs/dbraw/zinc/63/02/86/560630286.db2.gz	VKDPCIIZLKPHOW-MAKCPWPFSA-N	-1	3	410.499	3.426	40	30		HGEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1	ZINC000013681073	569000375	/nfs/dbraw/zinc/00/03/75/569000375.db2.gz	HXWWGDJDQCEULZ-UHFFFAOYSA-N	-1	3	404.488	3.199	40	30		HGEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1	ZINC000020460354	569018917	/nfs/dbraw/zinc/01/89/17/569018917.db2.gz	FGTMAIJKLYQFLC-UHFFFAOYSA-N	-1	3	402.472	3.188	40	30		HGEBHM
Cc1ccc(SC=C([O-])NC(=NCCc2cnc[nH]2)Nc2nc(C)cc(C)n2)cc1	ZINC000014729878	558665031	/nfs/dbraw/zinc/66/50/31/558665031.db2.gz	GIDSJUASGFRILZ-UHFFFAOYSA-N	-1	3	423.546	3.044	40	30		HGEBHM
COc1cccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(F)cc3)S2)c1	ZINC000013423975	560811233	/nfs/dbraw/zinc/81/12/33/560811233.db2.gz	CRFYJZGTKZXSDO-SAMUYDCASA-N	-1	3	414.462	3.175	40	30		HGEBHM
C#CCn1cc(CN2CCc3nc(N4CCC(C)CC4)[n-]c(=O)c3C2)c2ccccc21	ZINC000072389569	568920082	/nfs/dbraw/zinc/92/00/82/568920082.db2.gz	RSMVMGVPVOMMMQ-UHFFFAOYSA-N	-1	3	415.541	3.152	40	30		HGEBHM
Cc1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)o1	ZINC000022002381	526047297	/nfs/dbraw/zinc/04/72/97/526047297.db2.gz	QUFBAEASJZUGKG-WIYYLYMNSA-N	-1	3	414.465	3.075	40	30		HGEBHM
CC/N=C1\S/C(=C\c2cc(I)c([O-])cc2O)C(=O)N1CC	ZINC000059104347	568700245	/nfs/dbraw/zinc/70/02/45/568700245.db2.gz	ZHYDJNDLPWNPFC-DINWQUHGSA-N	-1	3	418.256	3.015	40	30		HGEBHM
C=CCn1c(C)c(CN2CCc3c(nc(N4CCOCC4)[n-]c3=O)C2)c2ccccc21	ZINC000072335520	568920132	/nfs/dbraw/zinc/92/01/32/568920132.db2.gz	UIHYSTVPRZJPGT-UHFFFAOYSA-N	-1	3	419.529	3.026	40	30		HGEBHM