smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(S(=O)(=O)[N-]c2nc(-c3ccccc3)cs2)cc1OCC	ZINC000007927688	845448369	/nfs/dbraw/zinc/44/83/69/845448369.db2.gz	ZVYSKPDUYXNOJQ-UHFFFAOYSA-N	-1	0	404.513	4.408	20	10		HICDRM
O=C([O-])c1cccc(N2C(=O)/C(=C\c3cnn(Cc4ccccc4)c3)SC2=S)c1	ZINC000013026058	845903891	/nfs/dbraw/zinc/90/38/91/845903891.db2.gz	BUEMLYDYPLXGNK-GIJQJNRQSA-N	-1	0	421.503	4.035	20	10		HICDRM
O=C1CCCc2cc(S(=O)(=O)[N-]c3nc(-c4ccc(F)cc4)cs3)ccc2N1	ZINC000195533834	853670265	/nfs/dbraw/zinc/67/02/65/853670265.db2.gz	FEIYEAISCGOXGQ-UHFFFAOYSA-N	-1	0	417.487	4.025	20	10		HICDRM
O=C([O-])c1ccc2c(c1)nc1n(c2=O)CC/C1=C/c1ccc(N2CCCCC2)cc1	ZINC000208151987	853806741	/nfs/dbraw/zinc/80/67/41/853806741.db2.gz	IITCSQXDWILEGW-VKAVYKQESA-N	-1	0	401.466	4.029	20	10		HICDRM
Cc1cc(C(=O)N[C@H](C)c2nc(C)c(C(=O)[O-])s2)c(C)n1-c1ccc(F)cc1	ZINC000237325680	854006546	/nfs/dbraw/zinc/00/65/46/854006546.db2.gz	DTTOLJFZBNNRMJ-GFCCVEGCSA-N	-1	0	401.463	4.187	20	10		HICDRM
COc1ccc(-c2csc([N-]S(=O)(=O)c3ccc4c(c3)CCO4)n2)cc1Cl	ZINC000302791866	854634523	/nfs/dbraw/zinc/63/45/23/854634523.db2.gz	ITEFCGXXOQZKDV-UHFFFAOYSA-N	-1	0	422.915	4.208	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C\c2ccc(OC(F)(F)F)cc2)SC1=S	ZINC000013279018	845913214	/nfs/dbraw/zinc/91/32/14/845913214.db2.gz	IBTZUTFIKRAQPC-JLHYYAGUSA-N	-1	0	419.446	4.431	20	10		HICDRM
Cc1cc([N-]S(=O)(=O)c2cc(Br)ccc2Br)ccc1O	ZINC000148628699	853610646	/nfs/dbraw/zinc/61/06/46/853610646.db2.gz	LNXOAJVDZCMBFQ-UHFFFAOYSA-N	-1	0	421.110	4.026	20	10		HICDRM
O=S(=O)([N-]c1nc(-c2ccc(F)cc2)cs1)c1cnc(Cl)c(Cl)c1	ZINC000325493798	855404532	/nfs/dbraw/zinc/40/45/32/855404532.db2.gz	NBORNDXYIVEPOB-UHFFFAOYSA-N	-1	0	404.275	4.452	20	10		HICDRM
CCO[C@@H]1C[C@](NC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250324	939212848	/nfs/dbraw/zinc/21/28/48/939212848.db2.gz	DLFVASHUGCVWDR-GCJKJVERSA-N	-1	0	418.921	4.136	20	10		HICDRM
O=S(=O)([N-]c1ccc(SCc2cccnc2)cc1)c1cccc2nsnc21	ZINC000019100857	846353885	/nfs/dbraw/zinc/35/38/85/846353885.db2.gz	FUSOCZGNNHPWLE-UHFFFAOYSA-N	-1	0	414.537	4.179	20	10		HICDRM
COc1ccc(-c2csc([N-]S(=O)(=O)c3cccc(C#N)c3)n2)cc1Cl	ZINC000302794348	854635379	/nfs/dbraw/zinc/63/53/79/854635379.db2.gz	UACYAXDTTVTWQS-UHFFFAOYSA-N	-1	0	405.888	4.145	20	10		HICDRM
O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)cc3)SC2=S)c1	ZINC000096624581	852552665	/nfs/dbraw/zinc/55/26/65/852552665.db2.gz	NXMIMYCDHSDHCT-PDGQHHTCSA-N	-1	0	410.520	4.391	20	10		HICDRM
Cc1cc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)c(C)n1-c1ccccc1	ZINC000140798980	853452931	/nfs/dbraw/zinc/45/29/31/853452931.db2.gz	IGGMKGLPQMFFIL-SFQUDFHCSA-N	-1	0	400.525	4.160	20	10		HICDRM
COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OC(C)C	ZINC000212146922	853819041	/nfs/dbraw/zinc/81/90/41/853819041.db2.gz	MRTCCEQHLYEAGM-SFQUDFHCSA-N	-1	0	423.556	4.329	20	10		HICDRM
O=C(c1cc(S(=O)(=O)[N-]c2ccc(N=Nc3ccccc3)cc2)c[nH]1)N1CCCC1	ZINC000255849436	854217778	/nfs/dbraw/zinc/21/77/78/854217778.db2.gz	ZZBLGDZHKVVPJD-UHFFFAOYSA-N	-1	0	423.498	4.467	20	10		HICDRM
CN(c1ccccc1)c1ccc(/C=C2/CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cn1	ZINC000562436299	945076305	/nfs/dbraw/zinc/07/63/05/945076305.db2.gz	POTPMRAWTMCUSG-LGMDPLHJSA-N	-1	0	424.460	4.202	20	10		HICDRM
CN(c1ccc(CNC(=O)N[C@H](C(=O)[O-])c2cccs2)cc1)C1CCCCC1	ZINC000797714980	939175763	/nfs/dbraw/zinc/17/57/63/939175763.db2.gz	IBMINDAIRMZUAY-IBGZPJMESA-N	-1	0	401.532	4.142	20	10		HICDRM
O=C([O-])c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2O)C2CCCCC2)c1	ZINC000013251320	845911894	/nfs/dbraw/zinc/91/18/94/845911894.db2.gz	ZPEZGKJDBRSPPD-UHFFFAOYSA-N	-1	0	423.918	4.267	20	10		HICDRM
CCOc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(OCC)cc3)n2)cc1	ZINC000195537173	853672393	/nfs/dbraw/zinc/67/23/93/853672393.db2.gz	MPNNJTSBDUIATN-UHFFFAOYSA-N	-1	0	404.513	4.408	20	10		HICDRM
Cc1nc(Cl)ccc1S(=O)(=O)[N-]c1nc(-c2ccc(F)c(F)c2)cs1	ZINC000328020156	855422030	/nfs/dbraw/zinc/42/20/30/855422030.db2.gz	MVUKHHHDBODHLG-UHFFFAOYSA-N	-1	0	401.847	4.246	20	10		HICDRM
O=S(=O)([N-]c1nc(-c2cccs2)cs1)c1ccc(Br)cc1	ZINC000005925642	845153296	/nfs/dbraw/zinc/15/32/96/845153296.db2.gz	OYMJYIOQWYNHKU-UHFFFAOYSA-N	-1	0	401.332	4.435	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C\c2ccc(Br)s2)SC1=S	ZINC000021323365	846429477	/nfs/dbraw/zinc/42/94/77/846429477.db2.gz	OKGITBNXHOPIKC-CSKARUKUSA-N	-1	0	420.375	4.357	20	10		HICDRM
Cc1ccccc1-c1csc([N-]S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)n1	ZINC000195536712	853671232	/nfs/dbraw/zinc/67/12/32/853671232.db2.gz	XUAJFSYCQKPFLY-UHFFFAOYSA-N	-1	0	413.524	4.194	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C/c2csc(-c3ccc(F)cc3)n2)SC1=S	ZINC000207736407	853804817	/nfs/dbraw/zinc/80/48/17/853804817.db2.gz	JCDFBORUJWPMJP-JYRVWZFOSA-N	-1	0	408.501	4.015	20	10		HICDRM
C[C@H](Oc1cccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)c1)C(=O)[O-]	ZINC000210868024	853814933	/nfs/dbraw/zinc/81/49/33/853814933.db2.gz	JNKJHVIADIZJIR-OKHBPPCESA-N	-1	0	403.456	4.083	20	10		HICDRM
COCCn1c(C)c(C)c2cc(C(=O)N=c3nc(-c4ccccc4)[n-]s3)ccc21	ZINC000482783903	898392677	/nfs/dbraw/zinc/39/26/77/898392677.db2.gz	WDWZLWDHGVUCRV-UHFFFAOYSA-N	-1	0	406.511	4.097	20	10		HICDRM
COCCn1c(C)c(C)c2cc(C(=O)N=c3nc(-c4ccsc4)[n-]s3)ccc21	ZINC000520966375	928892937	/nfs/dbraw/zinc/89/29/37/928892937.db2.gz	HSQREVRBIKAIEK-UHFFFAOYSA-N	-1	0	412.540	4.159	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C\c2ccccc2OC(F)F)SC1=S	ZINC000007166224	845268295	/nfs/dbraw/zinc/26/82/95/845268295.db2.gz	BXKUVYPFOUYUNP-JLHYYAGUSA-N	-1	0	401.456	4.134	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C\c2cc(C(F)(F)F)ccc2Cl)SC1=S	ZINC000207431095	853803207	/nfs/dbraw/zinc/80/32/07/853803207.db2.gz	AUYRWYOVNSUIAG-YRNVUSSQSA-N	-1	0	409.838	4.425	20	10		HICDRM
CCO[C@H]1C[C@@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250787	939214787	/nfs/dbraw/zinc/21/47/87/939214787.db2.gz	UOPIYHDUZBAHAS-PGRDOPGGSA-N	-1	0	418.921	4.136	20	10		HICDRM
Cc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)n1-c1ccccc1	ZINC000007166616	845268756	/nfs/dbraw/zinc/26/87/56/845268756.db2.gz	IGGMKGLPQMFFIL-ATVHPVEESA-N	-1	0	400.525	4.160	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C\c2ccccc2OC(F)(F)F)SC1=S	ZINC000017699367	846263581	/nfs/dbraw/zinc/26/35/81/846263581.db2.gz	LRRFXIIWQPHTRZ-JLHYYAGUSA-N	-1	0	419.446	4.431	20	10		HICDRM
O=C([O-])c1cccc(N2C(=O)/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)SC2=S)c1	ZINC000013058479	845903496	/nfs/dbraw/zinc/90/34/96/845903496.db2.gz	UXMVJAUAVAGRRH-VGOFMYFVSA-N	-1	0	420.855	4.352	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S	ZINC000038704551	848179092	/nfs/dbraw/zinc/17/90/92/848179092.db2.gz	QVDIKPVLAVJHAD-SQFISAMPSA-N	-1	0	408.545	4.116	20	10		HICDRM
CC(C)(C)OC(=O)NC[C@@H](NCc1cc(Cl)cc(Cl)c1[O-])C(F)(F)F	ZINC000401765612	855480786	/nfs/dbraw/zinc/48/07/86/855480786.db2.gz	LHEWFCWLYMJIGS-LLVKDONJSA-N	-1	0	403.228	4.244	20	10		HICDRM
Cc1cc(O)ccc1[N-]S(=O)(=O)c1cc(Br)ccc1Br	ZINC000011635156	845819718	/nfs/dbraw/zinc/81/97/18/845819718.db2.gz	JBBMPSXGYNJDQZ-UHFFFAOYSA-N	-1	0	421.110	4.026	20	10		HICDRM
O=C([O-])CCOc1ccc(/C=C2/SC(=S)N(c3ccc(F)cc3)C2=O)cc1	ZINC000016907833	846219138	/nfs/dbraw/zinc/21/91/38/846219138.db2.gz	VHLVLTAODFUEIC-LFIBNONCSA-N	-1	0	403.456	4.085	20	10		HICDRM
Cc1cc(C(=O)N(CCC(=O)[O-])C2CCOCC2)c(C)n1-c1cccc(C(C)C)c1	ZINC000236868851	853930837	/nfs/dbraw/zinc/93/08/37/853930837.db2.gz	COGUTCLQAIGTQH-UHFFFAOYSA-N	-1	0	412.530	4.313	20	10		HICDRM
O=C([O-])c1ccc2c(c1)nc1n(c2=O)CC/C1=C\c1ccc(N2CCCCC2)cc1	ZINC000021191080	846415058	/nfs/dbraw/zinc/41/50/58/846415058.db2.gz	IITCSQXDWILEGW-SAPNQHFASA-N	-1	0	401.466	4.029	20	10		HICDRM
O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccc(OC(F)F)cc1	ZINC000028977692	847486788	/nfs/dbraw/zinc/48/67/88/847486788.db2.gz	TUULICXXWHZUMI-ZSOIEALJSA-N	-1	0	424.406	4.308	20	10		HICDRM
O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1c1ccc(F)c(Cl)c1	ZINC000028977676	847486796	/nfs/dbraw/zinc/48/67/96/847486796.db2.gz	QRYDLIIHGGUOML-NSIKDUERSA-N	-1	0	410.835	4.499	20	10		HICDRM
O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=S)N1CCSc1ccccc1	ZINC000028976918	847486884	/nfs/dbraw/zinc/48/68/84/847486884.db2.gz	WSICDNHANLMPAV-WJDWOHSUSA-N	-1	0	418.521	4.294	20	10		HICDRM
C[C@H](Oc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1)C(=O)[O-]	ZINC000210827837	853815024	/nfs/dbraw/zinc/81/50/24/853815024.db2.gz	MJVPVSVFPFQIMB-OKHBPPCESA-N	-1	0	403.456	4.083	20	10		HICDRM
CCOC(=O)c1c(NC(=O)C[C@](C)(C(=O)[O-])c2ccccc2)sc2c1CCCC2	ZINC000013255017	845911922	/nfs/dbraw/zinc/91/19/22/845911922.db2.gz	ZLFMLNNKPCORNI-QFIPXVFZSA-N	-1	0	415.511	4.175	20	10		HICDRM
CN(C)c1ccc(CNC(=O)CCCCCn2c(=O)c3ccccc3[n-]c2=S)cc1	ZINC000018215422	846310175	/nfs/dbraw/zinc/31/01/75/846310175.db2.gz	PSKNGRPBQHSKGT-UHFFFAOYSA-N	-1	0	424.570	4.002	20	10		HICDRM
O=C1N=C(Nc2cccc(C(F)(F)F)c2)SC1=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000021313416	846427307	/nfs/dbraw/zinc/42/73/07/846427307.db2.gz	WMHBPLDJPKSFAK-AUWJEWJLSA-N	-1	0	409.345	4.402	20	10		HICDRM
CCCOc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(OC)cc3)cs2)cc1	ZINC000138474292	853387419	/nfs/dbraw/zinc/38/74/19/853387419.db2.gz	RAMAHEZBXHPSHP-UHFFFAOYSA-N	-1	0	404.513	4.408	20	10		HICDRM
COCCn1c(C)c(C)c2cc(C(=O)N=c3nc(Cc4ccccc4)[n-]s3)ccc21	ZINC000410379101	855962343	/nfs/dbraw/zinc/96/23/43/855962343.db2.gz	CYPQPMWRVCZAQK-UHFFFAOYSA-N	-1	0	420.538	4.021	20	10		HICDRM
Cc1ccc(-c2ncc(/C=C3\CCn4c3nc3cc(C(=O)[O-])ccc3c4=O)s2)cc1	ZINC000524501067	929647667	/nfs/dbraw/zinc/64/76/67/929647667.db2.gz	MUVABQQKOLOIGZ-XNTDXEJSSA-N	-1	0	415.474	4.471	20	10		HICDRM
CCO[C@H]1C[C@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250785	939214928	/nfs/dbraw/zinc/21/49/28/939214928.db2.gz	UOPIYHDUZBAHAS-AVRDEDQJSA-N	-1	0	418.921	4.136	20	10		HICDRM
O=C1c2ccccc2N[C@@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])N1CC(F)(F)F	ZINC000007113267	845255986	/nfs/dbraw/zinc/25/59/86/845255986.db2.gz	KXOLDMVWBRIQTA-CQSZACIVSA-N	-1	0	401.728	4.083	20	10		HICDRM
Cc1cc(S(=O)(=O)[N-]c2nc(-c3cccnc3)cs2)ccc1Br	ZINC000096967714	852564565	/nfs/dbraw/zinc/56/45/65/852564565.db2.gz	QUDURRBBUQNTKL-UHFFFAOYSA-N	-1	0	410.318	4.077	20	10		HICDRM
COc1ccccc1-c1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1	ZINC000207425188	853803024	/nfs/dbraw/zinc/80/30/24/853803024.db2.gz	XJCSSDHTPIWUSO-QGOAFFKASA-N	-1	0	413.520	4.428	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C\c2ccc(Cl)c(C(F)(F)F)c2)SC1=S	ZINC000207410251	853803049	/nfs/dbraw/zinc/80/30/49/853803049.db2.gz	ILMJSPZWQILYNY-YRNVUSSQSA-N	-1	0	409.838	4.425	20	10		HICDRM
CCO[C@H]1C[C@](NC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250323	939212867	/nfs/dbraw/zinc/21/28/67/939212867.db2.gz	DLFVASHUGCVWDR-AVRDEDQJSA-N	-1	0	418.921	4.136	20	10		HICDRM
Cc1cc(C)c2c(n1)sc1c2N[C@@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])NC1=O	ZINC000015502426	846054513	/nfs/dbraw/zinc/05/45/13/846054513.db2.gz	GAXVTSHXMRNANG-OAHLLOKOSA-N	-1	0	404.835	4.034	20	10		HICDRM
O=C([O-])CN1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)o2)SC1=S	ZINC000063454125	851692989	/nfs/dbraw/zinc/69/29/89/851692989.db2.gz	VXEJNPZDRCOGFG-QPEQYQDCSA-N	-1	0	413.398	4.251	20	10		HICDRM
O=C1c2ccccc2N[C@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])N1Cc1cccnc1	ZINC000139541668	853413600	/nfs/dbraw/zinc/41/36/00/853413600.db2.gz	VRQSGEQZANYSBH-IBGZPJMESA-N	-1	0	410.817	4.116	20	10		HICDRM
Cc1ccc(-c2csc([N-]S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)n2)cc1	ZINC000195533826	853670104	/nfs/dbraw/zinc/67/01/04/853670104.db2.gz	KXQQITAOTWEAGT-UHFFFAOYSA-N	-1	0	413.524	4.194	20	10		HICDRM
O=C([O-])c1ccc2c(=O)n3c(nc2c1)/C(=C\c1cnc(-c2cccs2)s1)CC3	ZINC000531199011	930962741	/nfs/dbraw/zinc/96/27/41/930962741.db2.gz	BBYHEUFMBGFADN-FLIBITNWSA-N	-1	0	407.476	4.224	20	10		HICDRM
CCOc1cc2c(cc1OCC)CN(c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-])CC2	ZINC000013212706	845909717	/nfs/dbraw/zinc/90/97/17/845909717.db2.gz	HEIIVNHSPADUSW-SOFGYWHQSA-N	-1	0	412.442	4.053	20	10		HICDRM
CCOC(=O)c1c(NC(=O)C[C@@](C)(C(=O)[O-])c2ccccc2)sc2c1CCCC2	ZINC000013255015	845911908	/nfs/dbraw/zinc/91/19/08/845911908.db2.gz	ZLFMLNNKPCORNI-JOCHJYFZSA-N	-1	0	415.511	4.175	20	10		HICDRM
O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)SC2=S)c1	ZINC000040859350	848199467	/nfs/dbraw/zinc/19/94/67/848199467.db2.gz	UXMVJAUAVAGRRH-AUWJEWJLSA-N	-1	0	420.855	4.352	20	10		HICDRM
CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccccc1	ZINC000059194080	850986577	/nfs/dbraw/zinc/98/65/77/850986577.db2.gz	ASXLYIRBZIQAFE-RCCKNPSSSA-N	-1	0	414.461	4.126	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C/c2cccc(OC(F)F)c2)SC1=S	ZINC000060790199	851214174	/nfs/dbraw/zinc/21/41/74/851214174.db2.gz	CMKPEYPSCZQEPO-RAXLEYEMSA-N	-1	0	401.456	4.134	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C/c2ccccc2OC(F)(F)F)SC1=S	ZINC000207196075	853801400	/nfs/dbraw/zinc/80/14/00/853801400.db2.gz	LRRFXIIWQPHTRZ-RAXLEYEMSA-N	-1	0	419.446	4.431	20	10		HICDRM
COc1ccc(-n2c(C)cc(C(=O)N[C@@H](C)c3nc(C)c(C(=O)[O-])s3)c2C)cc1	ZINC000237506947	854047122	/nfs/dbraw/zinc/04/71/22/854047122.db2.gz	CEMGMGAEUWAXTJ-ZDUSSCGKSA-N	-1	0	413.499	4.057	20	10		HICDRM
CC(=O)Nc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(C)cc3)cs2)ccc1C	ZINC000303916135	855288356	/nfs/dbraw/zinc/28/83/56/855288356.db2.gz	VFPSGDWEVLGUGV-UHFFFAOYSA-N	-1	0	401.513	4.186	20	10		HICDRM
CC(C)(C)OC(=O)NC[C@H](NCc1cc(Cl)cc(Cl)c1[O-])C(F)(F)F	ZINC000401765613	855480506	/nfs/dbraw/zinc/48/05/06/855480506.db2.gz	LHEWFCWLYMJIGS-NSHDSACASA-N	-1	0	403.228	4.244	20	10		HICDRM
Cc1ccc(-c2ncc(/C=C3/CCn4c3nc3cc(C(=O)[O-])ccc3c4=O)s2)cc1	ZINC000524501066	929648279	/nfs/dbraw/zinc/64/82/79/929648279.db2.gz	MUVABQQKOLOIGZ-GDNBJRDFSA-N	-1	0	415.474	4.471	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S	ZINC000211640903	853817362	/nfs/dbraw/zinc/81/73/62/853817362.db2.gz	BXKUVYPFOUYUNP-RAXLEYEMSA-N	-1	0	401.456	4.134	20	10		HICDRM
COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000211909842	853818121	/nfs/dbraw/zinc/81/81/21/853818121.db2.gz	OFBOJPJOIMDFCF-OQLLNIDSSA-N	-1	0	402.453	4.023	20	10		HICDRM
CCN(Cc1ccc(N(C)C)cc1)C(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S	ZINC000302886971	854665941	/nfs/dbraw/zinc/66/59/41/854665941.db2.gz	DXHOGDXFUXMISD-UHFFFAOYSA-N	-1	0	423.586	4.421	20	10		HICDRM
O=S(=O)([N-]c1nc2c(s1)CCc1ccccc1-2)c1ccccc1Br	ZINC000057689325	850696761	/nfs/dbraw/zinc/69/67/61/850696761.db2.gz	UNGBFVSLGNNMMF-UHFFFAOYSA-N	-1	0	421.341	4.472	20	10		HICDRM
COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1SC	ZINC000060211048	851052046	/nfs/dbraw/zinc/05/20/46/851052046.db2.gz	UPUSMMHCWZICMN-PTNGSMBKSA-N	-1	0	411.570	4.263	20	10		HICDRM
O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1ccc(OC(F)F)c(Cl)c1	ZINC000097287270	852597711	/nfs/dbraw/zinc/59/77/11/852597711.db2.gz	YBRZHSCAISOGBT-UHFFFAOYSA-N	-1	0	417.846	4.261	20	10		HICDRM
CCOC(=O)c1sc([N-]S(=O)(=O)c2c(F)cccc2F)nc1-c1ccccc1	ZINC000107122475	852771265	/nfs/dbraw/zinc/77/12/65/852771265.db2.gz	LFYOTGRMUIVTKM-UHFFFAOYSA-N	-1	0	424.450	4.066	20	10		HICDRM
Cc1c([N-]S(=O)(=O)c2cccc3nsnc32)cccc1NC(=O)c1ccccc1	ZINC000517722355	926813477	/nfs/dbraw/zinc/81/34/77/926813477.db2.gz	OMSONUYXPDJFSF-UHFFFAOYSA-N	-1	0	424.507	4.053	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S	ZINC000005070273	845079822	/nfs/dbraw/zinc/07/98/22/845079822.db2.gz	ZDVWAXRIBZMERO-QGOAFFKASA-N	-1	0	413.520	4.332	20	10		HICDRM
COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1OC(C)C	ZINC000006210079	845182996	/nfs/dbraw/zinc/18/29/96/845182996.db2.gz	MRTCCEQHLYEAGM-ATVHPVEESA-N	-1	0	423.556	4.329	20	10		HICDRM
CCOc1ccc(S(=O)(=O)[N-]c2nc(-c3cccs3)cs2)cc1OCC	ZINC000007927860	845448573	/nfs/dbraw/zinc/44/85/73/845448573.db2.gz	ICOJTMBTBLKBRU-UHFFFAOYSA-N	-1	0	410.542	4.470	20	10		HICDRM
CCOC(=O)c1c(NC(=O)C[C@H](C(=O)[O-])c2ccccc2)sc2c1CCCC2	ZINC000013255024	845911637	/nfs/dbraw/zinc/91/16/37/845911637.db2.gz	QXHJFDDOKQIJHO-HNNXBMFYSA-N	-1	0	401.484	4.001	20	10		HICDRM
C[C@@H](Oc1cccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)c1)C(=O)[O-]	ZINC000210868060	853815193	/nfs/dbraw/zinc/81/51/93/853815193.db2.gz	JNKJHVIADIZJIR-FFCYNSPCSA-N	-1	0	403.456	4.083	20	10		HICDRM
O=C([O-])c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cnc(-c2ccsc2)s1)CC3	ZINC000530995151	930879316	/nfs/dbraw/zinc/87/93/16/930879316.db2.gz	XFGOJILHNAWHLE-YRNVUSSQSA-N	-1	0	407.476	4.224	20	10		HICDRM
CN(c1ccccc1)c1ccc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cn1	ZINC000562436295	945076824	/nfs/dbraw/zinc/07/68/24/945076824.db2.gz	POTPMRAWTMCUSG-GHRIWEEISA-N	-1	0	424.460	4.202	20	10		HICDRM
CN(c1ccc(CNC(=O)N[C@@H](C(=O)[O-])c2cccs2)cc1)C1CCCCC1	ZINC000797714982	939175602	/nfs/dbraw/zinc/17/56/02/939175602.db2.gz	IBMINDAIRMZUAY-LJQANCHMSA-N	-1	0	401.532	4.142	20	10		HICDRM
COc1cccc(/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c1OC(C)C	ZINC000013262435	845911967	/nfs/dbraw/zinc/91/19/67/845911967.db2.gz	IITNDPFFPPHPJZ-VBKFSLOCSA-N	-1	0	423.556	4.329	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C/c2ccccc2OCC2CC2)SC1=S	ZINC000063454079	851693034	/nfs/dbraw/zinc/69/30/34/851693034.db2.gz	QJNMKADFWVBPQU-ATVHPVEESA-N	-1	0	405.541	4.322	20	10		HICDRM
Cc1cc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)c(C)n1-c1ccc(C)cc1	ZINC000212149107	853818886	/nfs/dbraw/zinc/81/88/86/853818886.db2.gz	POZMZNYUQWMGCK-LDADJPATSA-N	-1	0	414.552	4.469	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C\c2csc(-c3ccc(F)cc3)n2)SC1=S	ZINC000013269119	845912009	/nfs/dbraw/zinc/91/20/09/845912009.db2.gz	JCDFBORUJWPMJP-MDWZMJQESA-N	-1	0	408.501	4.015	20	10		HICDRM
O=C([O-])c1cccc(N2C(=O)/C(=C/c3cccc(OC(F)F)c3)SC2=S)c1	ZINC000060790253	851214515	/nfs/dbraw/zinc/21/45/15/851214515.db2.gz	WJBYPSMMSZVDDS-ZSOIEALJSA-N	-1	0	407.419	4.392	20	10		HICDRM
COc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)s3)cs2)cc1F	ZINC000195568385	853687823	/nfs/dbraw/zinc/68/78/23/853687823.db2.gz	ARBCUUHFJATOQP-UHFFFAOYSA-N	-1	0	404.897	4.474	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc(OC(F)(F)F)cc2)SC1=S	ZINC000207736867	853804609	/nfs/dbraw/zinc/80/46/09/853804609.db2.gz	IBTZUTFIKRAQPC-RAXLEYEMSA-N	-1	0	419.446	4.431	20	10		HICDRM
O=C([O-])CCOc1cccc(/C=C2/SC(=S)N(c3ccc(F)cc3)C2=O)c1	ZINC000016908121	846220671	/nfs/dbraw/zinc/22/06/71/846220671.db2.gz	JIROSTSMSKDALQ-LFIBNONCSA-N	-1	0	403.456	4.085	20	10		HICDRM
O=C([O-])c1cccc(N2C(=O)/C(=C/C=C\c3ccccc3[N+](=O)[O-])SC2=S)c1	ZINC000207904064	853805586	/nfs/dbraw/zinc/80/55/86/853805586.db2.gz	PCKVIMPZDCWXRN-XGEWFRHPSA-N	-1	0	412.448	4.255	20	10		HICDRM
CCCN(CCC)c1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1	ZINC000208234562	853806193	/nfs/dbraw/zinc/80/61/93/853806193.db2.gz	JEYZPQDPHWDFJG-SAPNQHFASA-N	-1	0	406.573	4.379	20	10		HICDRM
Cc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)n1-c1ccc(C)cc1	ZINC000006210107	845182741	/nfs/dbraw/zinc/18/27/41/845182741.db2.gz	POZMZNYUQWMGCK-PDGQHHTCSA-N	-1	0	414.552	4.469	20	10		HICDRM
O=C([O-])c1cc(S(=O)(=O)N(Cc2ccccc2O)C2CCCCC2)ccc1Cl	ZINC000013251322	845911914	/nfs/dbraw/zinc/91/19/14/845911914.db2.gz	CDXVJCCVBHWSLL-UHFFFAOYSA-N	-1	0	423.918	4.267	20	10		HICDRM
Cc1cc(C(=O)N(CCC(=O)[O-])C2CCOCC2)c(C)n1-c1ccc(C(C)C)cc1	ZINC000236857745	853929908	/nfs/dbraw/zinc/92/99/08/853929908.db2.gz	XTABFCARNHSVGS-UHFFFAOYSA-N	-1	0	412.530	4.313	20	10		HICDRM
Cc1cc(C(=O)N[C@@H](C)c2nc(C)c(C(=O)[O-])s2)c(C)n1-c1ccc(F)cc1	ZINC000237467654	854039514	/nfs/dbraw/zinc/03/95/14/854039514.db2.gz	DTTOLJFZBNNRMJ-LBPRGKRZSA-N	-1	0	401.463	4.187	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C\c2ccc(SC(F)(F)F)cc2)SC1=S	ZINC000013269120	845911488	/nfs/dbraw/zinc/91/14/88/845911488.db2.gz	XFZUZOXTWXKJFS-DHZHZOJOSA-N	-1	0	407.460	4.365	20	10		HICDRM
Cc1cc(C)c2c(n1)sc1c2N[C@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])NC1=O	ZINC000015502428	846054849	/nfs/dbraw/zinc/05/48/49/846054849.db2.gz	GAXVTSHXMRNANG-HNNXBMFYSA-N	-1	0	404.835	4.034	20	10		HICDRM
COc1ccc(-n2c(C)cc(C(=O)N[C@H](C)c3nc(C)c(C(=O)[O-])s3)c2C)cc1	ZINC000237507395	854047402	/nfs/dbraw/zinc/04/74/02/854047402.db2.gz	CEMGMGAEUWAXTJ-CYBMUJFWSA-N	-1	0	413.499	4.057	20	10		HICDRM
CCOc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)ccc1OCC(C)C	ZINC000006210111	845183215	/nfs/dbraw/zinc/18/32/15/845183215.db2.gz	KINJGQVLKGVSAK-BOPFTXTBSA-N	-1	0	423.556	4.186	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C\c2c(-c3ccccc3)nc3ccccn32)SC1=S	ZINC000017473607	846254743	/nfs/dbraw/zinc/25/47/43/846254743.db2.gz	DQCHTLCYBZHLKX-DTQAZKPQSA-N	-1	0	423.519	4.067	20	10		HICDRM
CCOc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(OC)c(F)c3)n2)cc1	ZINC000195537161	853672258	/nfs/dbraw/zinc/67/22/58/853672258.db2.gz	OARZPJXSVWAPCJ-UHFFFAOYSA-N	-1	0	408.476	4.157	20	10		HICDRM
O=C([O-])c1ccc2c(=O)n3c(nc2c1)/C(=C\c1cnc(-c2ccsc2)s1)CC3	ZINC000530995150	930879159	/nfs/dbraw/zinc/87/91/59/930879159.db2.gz	XFGOJILHNAWHLE-XFFZJAGNSA-N	-1	0	407.476	4.224	20	10		HICDRM
CCO[C@@H]1C[C@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250786	939214861	/nfs/dbraw/zinc/21/48/61/939214861.db2.gz	UOPIYHDUZBAHAS-GCJKJVERSA-N	-1	0	418.921	4.136	20	10		HICDRM
Cc1sc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])nc1-c1cccc(Cl)c1	ZINC000040945710	848199156	/nfs/dbraw/zinc/19/91/56/848199156.db2.gz	XXUGKBLIZKXALL-UHFFFAOYSA-N	-1	0	409.876	4.481	20	10		HICDRM
C[C@@H](Oc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1)C(=O)[O-]	ZINC000210827864	853815130	/nfs/dbraw/zinc/81/51/30/853815130.db2.gz	MJVPVSVFPFQIMB-FFCYNSPCSA-N	-1	0	403.456	4.083	20	10		HICDRM
COc1ccc(-c2csc([N-]S(=O)(=O)c3ccccc3OC)n2)cc1Cl	ZINC000302792374	854634287	/nfs/dbraw/zinc/63/42/87/854634287.db2.gz	KLZUNTIKOJDOBB-UHFFFAOYSA-N	-1	0	410.904	4.282	20	10		HICDRM
O=C1c2ccccc2N[C@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])N1CC(F)(F)F	ZINC000007113268	845256137	/nfs/dbraw/zinc/25/61/37/845256137.db2.gz	KXOLDMVWBRIQTA-AWEZNQCLSA-N	-1	0	401.728	4.083	20	10		HICDRM
Cc1sc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1-c1cccc(Cl)c1	ZINC000040945905	848199216	/nfs/dbraw/zinc/19/92/16/848199216.db2.gz	XJEKJKTZOOCOCU-UHFFFAOYSA-N	-1	0	409.876	4.481	20	10		HICDRM
CCOC(=O)c1c(NC(=O)C[C@@H](C(=O)[O-])c2ccccc2)sc2c1CCCC2	ZINC000013255022	845912034	/nfs/dbraw/zinc/91/20/34/845912034.db2.gz	QXHJFDDOKQIJHO-OAHLLOKOSA-N	-1	0	401.484	4.001	20	10		HICDRM
COc1ccc(-c2csc([N-]S(=O)(=O)c3cnc(Cl)c(Cl)c3)n2)cc1	ZINC000327104090	855414890	/nfs/dbraw/zinc/41/48/90/855414890.db2.gz	PHNYGGPKKAMWQS-UHFFFAOYSA-N	-1	0	416.311	4.321	20	10		HICDRM
CCO[C@H]1C[C@@](NC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250325	939213373	/nfs/dbraw/zinc/21/33/73/939213373.db2.gz	DLFVASHUGCVWDR-PGRDOPGGSA-N	-1	0	418.921	4.136	20	10		HICDRM
CCCN(CCC)c1ccc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1	ZINC000021271737	846422884	/nfs/dbraw/zinc/42/28/84/846422884.db2.gz	JEYZPQDPHWDFJG-VKAVYKQESA-N	-1	0	406.573	4.379	20	10		HICDRM
COc1ccc(S(=O)(=O)[N-]c2nc3c(s2)COc2ccccc2-3)cc1Cl	ZINC000097287264	852597558	/nfs/dbraw/zinc/59/75/58/852597558.db2.gz	LCUHRDNMBMYELP-UHFFFAOYSA-N	-1	0	408.888	4.165	20	10		HICDRM
Cc1ccccc1-c1csc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])n1	ZINC000195568621	853687859	/nfs/dbraw/zinc/68/78/59/853687859.db2.gz	PVMONPJQYNOPPZ-UHFFFAOYSA-N	-1	0	409.876	4.481	20	10		HICDRM
COc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(C#N)cc3)n2)cc1Cl	ZINC000302791456	854634775	/nfs/dbraw/zinc/63/47/75/854634775.db2.gz	FRJXRZWNYJMDQU-UHFFFAOYSA-N	-1	0	405.888	4.145	20	10		HICDRM
Cc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1	ZINC000302794706	854635186	/nfs/dbraw/zinc/63/51/86/854635186.db2.gz	VRSPZEIHQLHKKG-UHFFFAOYSA-N	-1	0	413.524	4.046	20	10		HICDRM
CCO[C@@H]1C[C@@](NC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250326	939213338	/nfs/dbraw/zinc/21/33/38/939213338.db2.gz	DLFVASHUGCVWDR-XMSQKQJNSA-N	-1	0	418.921	4.136	20	10		HICDRM
O=C([O-])CCCCCN1C(=O)/C(=C\c2ccccc2Br)SC1=S	ZINC000002349045	845007245	/nfs/dbraw/zinc/00/72/45/845007245.db2.gz	QTTKDGTYYQTONV-JLHYYAGUSA-N	-1	0	414.346	4.295	20	10		HICDRM
O=C([O-])c1cccc(N2C(=O)/C(=C/C=C/c3ccccc3[N+](=O)[O-])SC2=S)c1	ZINC000207904106	853805766	/nfs/dbraw/zinc/80/57/66/853805766.db2.gz	PCKVIMPZDCWXRN-FEHKTJPBSA-N	-1	0	412.448	4.255	20	10		HICDRM
COc1cc(/C=C2/SC(=S)N(CCCCCC(=O)[O-])C2=O)ccc1SC	ZINC000208105125	853806536	/nfs/dbraw/zinc/80/65/36/853806536.db2.gz	UPUSMMHCWZICMN-RVDMUPIBSA-N	-1	0	411.570	4.263	20	10		HICDRM
COc1ccc(-c2csc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)n2)cc1Cl	ZINC000302792093	854634255	/nfs/dbraw/zinc/63/42/55/854634255.db2.gz	JBEVJBKUGMUNML-UHFFFAOYSA-N	-1	0	422.915	4.476	20	10		HICDRM
O=C([O-])c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cnc(-c2cccs2)s1)CC3	ZINC000531199005	930962780	/nfs/dbraw/zinc/96/27/80/930962780.db2.gz	BBYHEUFMBGFADN-DHZHZOJOSA-N	-1	0	407.476	4.224	20	10		HICDRM
CCO[C@@H]1C[C@@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)(C(=O)[O-])C1(C)C	ZINC000799250788	939214819	/nfs/dbraw/zinc/21/48/19/939214819.db2.gz	UOPIYHDUZBAHAS-XMSQKQJNSA-N	-1	0	418.921	4.136	20	10		HICDRM
O=C([O-])CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=S	ZINC000006210102	845183188	/nfs/dbraw/zinc/18/31/88/845183188.db2.gz	KUWRUFNVNAESPD-QGOAFFKASA-N	-1	0	413.520	4.332	20	10		HICDRM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2nc(-c3cccs3)cs2)ccc1Cl	ZINC000007505275	845349192	/nfs/dbraw/zinc/34/91/92/845349192.db2.gz	OPDWGDRFBXNWHT-UHFFFAOYSA-N	-1	0	401.878	4.234	20	10		HICDRM
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(c1)[n-]c(=S)[nH]c2=O	ZINC000046810388	848940138	/nfs/dbraw/zinc/94/01/38/848940138.db2.gz	SOWLVMGJRIDGCC-UHFFFAOYSA-N	-1	0	408.527	4.260	20	10		HICDRM
CCOc1cc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)ccc1OCC(C)C	ZINC000212149300	853819029	/nfs/dbraw/zinc/81/90/29/853819029.db2.gz	KINJGQVLKGVSAK-GZTJUZNOSA-N	-1	0	423.556	4.186	20	10		HICDRM
O=C1N=C(Nc2cccc(C(F)(F)F)c2)SC1=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000219861552	853872413	/nfs/dbraw/zinc/87/24/13/853872413.db2.gz	WMHBPLDJPKSFAK-VGOFMYFVSA-N	-1	0	409.345	4.402	20	10		HICDRM