smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1cc([C@@H]2CCCN(Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2ccncc2)[n-]1	ZINC000072392967	556964409	/nfs/dbraw/zinc/96/44/09/556964409.db2.gz	DRZCDSWEPSHKGF-HXUWFJFHSA-N	-1	3	433.531	3.951	40	10		IHCBHM
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(C)n1-c1ccncc1	ZINC000409149008	556974102	/nfs/dbraw/zinc/97/41/02/556974102.db2.gz	VSDBRPAEUDITBY-DEDYPNTBSA-N	-1	3	430.533	3.937	40	10		IHCBHM
COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1	ZINC000006144441	557012697	/nfs/dbraw/zinc/01/26/97/557012697.db2.gz	NQUPGJZOCGMEGD-SMIHKQSGSA-N	-1	3	443.503	3.812	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccc(Cl)cc1	ZINC000019637172	557503229	/nfs/dbraw/zinc/50/32/29/557503229.db2.gz	BKKWQROGEXABNG-MOSHPQCFSA-N	-1	3	442.859	3.578	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccc(OC)cc1	ZINC000100157721	557245270	/nfs/dbraw/zinc/24/52/70/557245270.db2.gz	NJVBRKXLHFSWML-MOSHPQCFSA-N	-1	3	436.493	3.957	40	10		IHCBHM
COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(OC)cc1	ZINC000100157721	557245273	/nfs/dbraw/zinc/24/52/73/557245273.db2.gz	NJVBRKXLHFSWML-MOSHPQCFSA-N	-1	3	436.493	3.957	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)S1	ZINC000033439077	569259338	/nfs/dbraw/zinc/25/93/38/569259338.db2.gz	LPHNWUSHYRBZLY-NVMNQCDNSA-N	-1	3	443.912	3.772	40	10		IHCBHM
COc1cccc(OC)c1C(=O)NC(=S)[N-]c1cccc2c1C(=O)c1ccccc1C2=O	ZINC000019644503	556839193	/nfs/dbraw/zinc/83/91/93/556839193.db2.gz	NTDKCKWHAFXCOG-UHFFFAOYSA-N	-1	3	446.484	3.606	40	10		IHCBHM
CCN(CC)c1ccc(CN2CCc3c(=O)[n-]c(N4CCC(C)CC4)nc3C2)c(O)c1	ZINC000072347188	556918325	/nfs/dbraw/zinc/91/83/25/556918325.db2.gz	DOOIACHGJBGUST-UHFFFAOYSA-N	-1	3	425.577	3.529	40	10		IHCBHM
COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1O	ZINC000409142876	556975201	/nfs/dbraw/zinc/97/52/01/556975201.db2.gz	DGCBEAFPPQEPOS-CXUHLZMHSA-N	-1	3	434.926	3.909	40	10		IHCBHM
COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O	ZINC000101065896	556653247	/nfs/dbraw/zinc/65/32/47/556653247.db2.gz	SYPBHEQVTDEXFB-ONTIZHBOSA-N	-1	3	434.423	3.591	40	10		IHCBHM
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)c(C)n1-c1ccncc1	ZINC000409245265	557027029	/nfs/dbraw/zinc/02/70/29/557027029.db2.gz	PZYGNJIPOXKCLN-DEDYPNTBSA-N	-1	3	430.533	3.937	40	10		IHCBHM
CCCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)SC1=S	ZINC000409338422	557073392	/nfs/dbraw/zinc/07/33/92/557073392.db2.gz	JPIRIBLCVRHVNU-XFFZJAGNSA-N	-1	3	435.308	3.617	40	10		IHCBHM
CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N4CCCC4)c(F)c2)C3)CC1	ZINC000072347358	556918796	/nfs/dbraw/zinc/91/87/96/556918796.db2.gz	OVCIYRUNFHGGPZ-UHFFFAOYSA-N	-1	3	425.552	3.716	40	10		IHCBHM
O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000102758772	557307574	/nfs/dbraw/zinc/30/75/74/557307574.db2.gz	QHXZPCUSIUFKAP-HBMCJLEFSA-N	-1	3	436.851	3.802	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1ccc(Cl)cc1	ZINC000017096682	557477496	/nfs/dbraw/zinc/47/74/96/557477496.db2.gz	CSKCEPJLPNSNSW-STZFKDTASA-N	-1	3	429.879	3.851	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)S1	ZINC000032109970	556530394	/nfs/dbraw/zinc/53/03/94/556530394.db2.gz	ZHDHEMHYAWNDRK-RQZCQDPDSA-N	-1	3	431.857	3.934	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccc(F)cc1	ZINC000112292696	557239356	/nfs/dbraw/zinc/23/93/56/557239356.db2.gz	PLUGVGKXQBWPKG-MOSHPQCFSA-N	-1	3	438.484	3.765	40	10		IHCBHM
CC(C)(C)c1ccc(C(=O)C[C@@H](C(=O)[O-])N2CCN(c3ccc4c(c3)OCO4)CC2)cc1	ZINC000004117570	557531160	/nfs/dbraw/zinc/53/11/60/557531160.db2.gz	XWKFONHKCVPDSY-FQEVSTJZSA-N	-1	3	438.524	3.561	40	10		IHCBHM
Cc1nc2cc([C@H]3CCCN3Cc3ccccc3[O-])nn2c(C)c1CCC(=O)NC1CC1	ZINC000257279003	568701590	/nfs/dbraw/zinc/70/15/90/568701590.db2.gz	OENYVGVJYQODIH-JOCHJYFZSA-N	-1	3	433.556	3.600	40	10		IHCBHM
CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)[N-]C2=NCCS2)C1=O	ZINC000008820584	556220785	/nfs/dbraw/zinc/22/07/85/556220785.db2.gz	JCXDWHWUZQQEEZ-QLKCLSONSA-N	-1	3	431.608	3.833	40	10		IHCBHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1	ZINC000100982715	556633999	/nfs/dbraw/zinc/63/39/99/556633999.db2.gz	UUBLHKKQSQBZJU-SGNDLWITSA-N	-1	3	443.503	3.812	40	10		IHCBHM
Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccncc1	ZINC000409254191	557034096	/nfs/dbraw/zinc/03/40/96/557034096.db2.gz	VUSKMKJTSOCGAD-SFQUDFHCSA-N	-1	3	436.924	3.974	40	10		IHCBHM
COc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(I)c1[O-]	ZINC000096576994	557838154	/nfs/dbraw/zinc/83/81/54/557838154.db2.gz	BJXUEWCSJJEXNJ-SDQBBNPISA-N	-1	3	449.335	3.863	40	10		IHCBHM
O=c1cc([C@H]2CCCN(Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2cccnc2)[n-]1	ZINC000072393125	556964254	/nfs/dbraw/zinc/96/42/54/556964254.db2.gz	QGQSBHNRDWZORF-FQEVSTJZSA-N	-1	3	433.531	3.951	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)S1	ZINC000408533466	555747042	/nfs/dbraw/zinc/74/70/42/555747042.db2.gz	YUKYCDKBWBILFE-NVMNQCDNSA-N	-1	3	443.912	3.772	40	10		IHCBHM
COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(N2CCCC2)cc1	ZINC000030419053	556493947	/nfs/dbraw/zinc/49/39/47/556493947.db2.gz	LZCUCOOFQGDHBM-UHFFFAOYSA-N	-1	3	425.348	3.536	40	10		IHCBHM
COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(N(C)C)cc2)cc1	ZINC000100867888	556598113	/nfs/dbraw/zinc/59/81/13/556598113.db2.gz	NQUPGJZOCGMEGD-VXNXHJTFSA-N	-1	3	443.503	3.812	40	10		IHCBHM
CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Br)c1[O-]	ZINC000409091735	556951896	/nfs/dbraw/zinc/95/18/96/556951896.db2.gz	RRGCQVONBLJRKB-KSSSLANASA-N	-1	3	444.372	3.934	40	10		IHCBHM
COc1cc(Br)c(Br)c(/C=C2\SC(=S)N(C)C2=O)c1[O-]	ZINC000016188894	557470606	/nfs/dbraw/zinc/47/06/06/557470606.db2.gz	DHKDKGWEEHSXOJ-BAQGIRSFSA-N	-1	3	439.150	3.757	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S1	ZINC000408755810	556238789	/nfs/dbraw/zinc/23/87/89/556238789.db2.gz	WIMATOPPSHSFKV-AUWJEWJLSA-N	-1	3	436.243	3.724	40	10		IHCBHM
CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Br)c1[O-]	ZINC000409091738	556951858	/nfs/dbraw/zinc/95/18/58/556951858.db2.gz	RRGCQVONBLJRKB-ZEVOCZHWSA-N	-1	3	444.372	3.934	40	10		IHCBHM
CCOc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)c(Br)cc1[O-]	ZINC000409126154	556965365	/nfs/dbraw/zinc/96/53/65/556965365.db2.gz	DTEYXWNKXVJXQN-SXGWCWSVSA-N	-1	3	447.310	3.954	40	10		IHCBHM
Cc1ccc(C(=O)[N-]N2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)c(Cl)c1	ZINC000409150048	556974866	/nfs/dbraw/zinc/97/48/66/556974866.db2.gz	ZBAJDMFDFXCLEW-PFONDFGASA-N	-1	3	429.910	3.517	40	10		IHCBHM
CCN(CC)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000006144497	557013261	/nfs/dbraw/zinc/01/32/61/557013261.db2.gz	WHMDNAXBUHFIIE-UEXGIBASSA-N	-1	3	435.446	3.637	40	10		IHCBHM
CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccncc4)c3C)C(=O)[N-]C2=S)cc1	ZINC000409385773	557093360	/nfs/dbraw/zinc/09/33/60/557093360.db2.gz	IUJCCYPWHNMRDG-KGENOOAVSA-N	-1	3	430.533	3.883	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3nc[n-]c(SCc4ccc(F)cc4)c-3n2)cc1	ZINC000104055100	557319571	/nfs/dbraw/zinc/31/95/71/557319571.db2.gz	KKPOEHJGLCTCBF-QPLCGJKRSA-N	-1	3	443.489	3.847	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3ncnc(SCc4ccc(F)cc4)c3[n-]2)cc1	ZINC000104055100	557319573	/nfs/dbraw/zinc/31/95/73/557319573.db2.gz	KKPOEHJGLCTCBF-QPLCGJKRSA-N	-1	3	443.489	3.847	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3[n-]cnc(SCc4ccc(F)cc4)c-3n2)cc1	ZINC000104055100	557319576	/nfs/dbraw/zinc/31/95/76/557319576.db2.gz	KKPOEHJGLCTCBF-QPLCGJKRSA-N	-1	3	443.489	3.847	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3c([n-]2)ncnc3SCc2ccc(F)cc2)cc1	ZINC000104055100	557319578	/nfs/dbraw/zinc/31/95/78/557319578.db2.gz	KKPOEHJGLCTCBF-QPLCGJKRSA-N	-1	3	443.489	3.847	40	10		IHCBHM
COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccc(N(C)C)cc1	ZINC000004082652	557530477	/nfs/dbraw/zinc/53/04/77/557530477.db2.gz	UUBLHKKQSQBZJU-HJOGWXRNSA-N	-1	3	443.503	3.812	40	10		IHCBHM
CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000009972446	569298820	/nfs/dbraw/zinc/29/88/20/569298820.db2.gz	HJHKXSHNECMLOX-OYSWMMLKSA-N	-1	3	444.487	3.619	40	10		IHCBHM
CCOC(=O)[C@@H](C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1O	ZINC000004642503	556004865	/nfs/dbraw/zinc/00/48/65/556004865.db2.gz	CODIZTLUWWWEQP-OAQYLSRUSA-N	-1	3	439.489	3.723	40	10		IHCBHM
CCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21	ZINC000033654241	557341601	/nfs/dbraw/zinc/34/16/01/557341601.db2.gz	HJHKXSHNECMLOX-YGWSKSRPSA-N	-1	3	444.487	3.619	40	10		IHCBHM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1C	ZINC000013566395	557344552	/nfs/dbraw/zinc/34/45/52/557344552.db2.gz	XKRRWAZRIIQWBS-UHFFFAOYSA-N	-1	3	440.477	3.785	40	10		IHCBHM
CCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000009972443	569298846	/nfs/dbraw/zinc/29/88/46/569298846.db2.gz	HJHKXSHNECMLOX-MSZDEVHKSA-N	-1	3	444.487	3.619	40	10		IHCBHM
Cc1cc(CN2CCc3c(=O)[n-]c(-c4ccncc4)nc3C2)c(C)n1-c1ccccc1F	ZINC000012222962	524710524	/nfs/dbraw/zinc/71/05/24/524710524.db2.gz	OJRIFKQZWGHMIF-UHFFFAOYSA-N	-1	3	429.499	3.937	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccccc3Br)cc2)S1	ZINC000408767144	556830099	/nfs/dbraw/zinc/83/00/99/556830099.db2.gz	WACSGGNLAPSZLL-YBEGLDIGSA-N	-1	3	445.294	3.775	40	10		IHCBHM
COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@H](C)C3)cc2)c1	ZINC000260572683	557492549	/nfs/dbraw/zinc/49/25/49/557492549.db2.gz	QNUKBRQRJFKAIH-HNNXBMFYSA-N	-1	3	436.961	3.841	40	10		IHCBHM
COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(N3CCC[C@@H](C)C3)cc2)c1	ZINC000223866327	557522505	/nfs/dbraw/zinc/52/25/05/557522505.db2.gz	QNUKBRQRJFKAIH-OAHLLOKOSA-N	-1	3	436.961	3.841	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(C)cc12	ZINC000019647191	557505399	/nfs/dbraw/zinc/50/53/99/557505399.db2.gz	SEKLMAZUGOVKOU-JLPGSUDCSA-N	-1	3	448.498	3.987	40	10		IHCBHM
CCCCN1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cc(Br)ccc2[O-])C1=O	ZINC000004166139	569212181	/nfs/dbraw/zinc/21/21/81/569212181.db2.gz	OHZDMHXAYPJNCU-QRVBRYPASA-N	-1	3	445.313	3.801	40	10		IHCBHM
O=C([N-]N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=S)c1cccc([N+](=O)[O-])c1	ZINC000011565592	556341867	/nfs/dbraw/zinc/34/18/67/556341867.db2.gz	AQSBKNPFHJKEME-RIYZIHGNSA-N	-1	3	430.423	3.685	40	10		IHCBHM
COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1	ZINC000100982719	556634090	/nfs/dbraw/zinc/63/40/90/556634090.db2.gz	UUBLHKKQSQBZJU-VXNXHJTFSA-N	-1	3	443.503	3.812	40	10		IHCBHM
O=c1cc([C@H]2CCCN(Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2ccncc2)[n-]1	ZINC000072392966	556964526	/nfs/dbraw/zinc/96/45/26/556964526.db2.gz	DRZCDSWEPSHKGF-FQEVSTJZSA-N	-1	3	433.531	3.951	40	10		IHCBHM
CCCCN1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O	ZINC000100799138	557455315	/nfs/dbraw/zinc/45/53/15/557455315.db2.gz	OHZDMHXAYPJNCU-OTWHNJEPSA-N	-1	3	445.313	3.801	40	10		IHCBHM
COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(N(C)C)cc1	ZINC000004082651	557530398	/nfs/dbraw/zinc/53/03/98/557530398.db2.gz	UUBLHKKQSQBZJU-SMIHKQSGSA-N	-1	3	443.503	3.812	40	10		IHCBHM
CC(C)(C)c1ccc(C(=O)C[C@H](C(=O)[O-])N2CCN(c3ccc4c(c3)OCO4)CC2)cc1	ZINC000004117571	557531053	/nfs/dbraw/zinc/53/10/53/557531053.db2.gz	XWKFONHKCVPDSY-HXUWFJFHSA-N	-1	3	438.524	3.561	40	10		IHCBHM
CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21	ZINC000019848860	569330405	/nfs/dbraw/zinc/33/04/05/569330405.db2.gz	HJHKXSHNECMLOX-IMIIHFCZSA-N	-1	3	444.487	3.619	40	10		IHCBHM
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)[N-]C1=NCCS1	ZINC000002701087	569417499	/nfs/dbraw/zinc/41/74/99/569417499.db2.gz	VAKMWNLQLWRJRO-ACCUITESSA-N	-1	3	425.626	3.729	40	10		IHCBHM
COc1cc(/C=C2/SC(=S)N(CC(C)C)C2=O)cc(I)c1[O-]	ZINC000036617156	521955886	/nfs/dbraw/zinc/95/58/86/521955886.db2.gz	BJXUEWCSJJEXNJ-WUXMJOGZSA-N	-1	3	449.335	3.863	40	10		IHCBHM
COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Br)c1[O-]	ZINC000013547138	556514120	/nfs/dbraw/zinc/51/41/20/556514120.db2.gz	LRYZDNGWVXPQBF-BNDQCTAISA-N	-1	3	430.345	3.544	40	10		IHCBHM
CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])N(c3ccccc3)O[C@@H]2C1=O	ZINC000004166136	569212266	/nfs/dbraw/zinc/21/22/66/569212266.db2.gz	OHZDMHXAYPJNCU-QYZOEREBSA-N	-1	3	445.313	3.801	40	10		IHCBHM
COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O	ZINC000017859185	569265732	/nfs/dbraw/zinc/26/57/32/569265732.db2.gz	SYPBHEQVTDEXFB-URVUXULASA-N	-1	3	434.423	3.591	40	10		IHCBHM
CCOc1c(Br)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Br	ZINC000034689859	555506941	/nfs/dbraw/zinc/50/69/41/555506941.db2.gz	QRSKWWMDHJRLOR-WDZFZDKYSA-N	-1	3	448.136	3.717	40	10		IHCBHM
COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O	ZINC000102732759	557131698	/nfs/dbraw/zinc/13/16/98/557131698.db2.gz	SYPBHEQVTDEXFB-RZUBCFFCSA-N	-1	3	434.423	3.591	40	10		IHCBHM
CCN(CC)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000011859249	569217260	/nfs/dbraw/zinc/21/72/60/569217260.db2.gz	WHMDNAXBUHFIIE-WAOWUJCRSA-N	-1	3	435.446	3.637	40	10		IHCBHM
CN(C)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1	ZINC000010432939	556334105	/nfs/dbraw/zinc/33/41/05/556334105.db2.gz	QNCNUTRMGOOXRE-UHFFFAOYSA-N	-1	3	441.528	3.965	40	10		IHCBHM
CCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc(Br)c1[O-]	ZINC000408938073	556897223	/nfs/dbraw/zinc/89/72/23/556897223.db2.gz	KIYYXBYSSXGWLC-OQLLNIDSSA-N	-1	3	429.270	3.995	40	10		IHCBHM
COc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)c(Br)cc1[O-]	ZINC000409135958	556969356	/nfs/dbraw/zinc/96/93/56/556969356.db2.gz	VIYUWOQJAHWXLP-NVNXTCNLSA-N	-1	3	433.283	3.564	40	10		IHCBHM
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Cl)c1[O-]	ZINC000409178020	556986950	/nfs/dbraw/zinc/98/69/50/556986950.db2.gz	IEIQULVHRNXKMR-GDNBJRDFSA-N	-1	3	434.926	3.991	40	10		IHCBHM
Cc1nc2cc([C@@H]3CCCN3Cc3ccccc3[O-])nn2c(C)c1CCC(=O)NC1CC1	ZINC000257279004	568701737	/nfs/dbraw/zinc/70/17/37/568701737.db2.gz	OENYVGVJYQODIH-QFIPXVFZSA-N	-1	3	433.556	3.600	40	10		IHCBHM
CCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc([O-])c(CN5CCOCC5)c4)OCC[C@@]31C2	ZINC000257327627	568723203	/nfs/dbraw/zinc/72/32/03/568723203.db2.gz	XCCVSQDXVWUFRG-FKDXMPTGSA-N	-1	3	442.600	3.633	40	10		IHCBHM
O=Cc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1	ZINC000008870219	556229359	/nfs/dbraw/zinc/22/93/59/556229359.db2.gz	UUQUQELBJJXQDE-DHDCSXOGSA-N	-1	3	447.335	3.808	40	10		IHCBHM
CCOC(=O)CCN(C[C@@H]1CC=CCC1)c1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000005393062	556049909	/nfs/dbraw/zinc/04/99/09/556049909.db2.gz	BOIFMDVZDHWMDN-MRXNPFEDSA-N	-1	3	449.503	3.989	40	10		IHCBHM
CCOC(=O)CCN(C[C@H]1CC=CCC1)c1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000008672804	556198537	/nfs/dbraw/zinc/19/85/37/556198537.db2.gz	BOIFMDVZDHWMDN-INIZCTEOSA-N	-1	3	449.503	3.989	40	10		IHCBHM
CCCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC	ZINC000032109980	556530371	/nfs/dbraw/zinc/53/03/71/556530371.db2.gz	XYZORCGYPRLZTG-NTEUORMPSA-N	-1	3	427.320	3.743	40	10		IHCBHM
COc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc(Br)c1[O-]	ZINC000409127596	556966104	/nfs/dbraw/zinc/96/61/04/556966104.db2.gz	DKCZCLXNENHMND-ZROIWOOFSA-N	-1	3	433.283	3.564	40	10		IHCBHM
CCN(CC)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000006144495	557013183	/nfs/dbraw/zinc/01/31/83/557013183.db2.gz	WHMDNAXBUHFIIE-OPYAIIAOSA-N	-1	3	435.446	3.637	40	10		IHCBHM
CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc([O-])c(CN5CCOCC5)c4)OCC[C@]13C2	ZINC000257327628	568723258	/nfs/dbraw/zinc/72/32/58/568723258.db2.gz	XCCVSQDXVWUFRG-SYTWWSQSSA-N	-1	3	442.600	3.633	40	10		IHCBHM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C	ZINC000408534766	555754234	/nfs/dbraw/zinc/75/42/34/555754234.db2.gz	RBTAWVWSZSBLJF-CYVLTUHYSA-N	-1	3	444.539	3.504	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccccc1Cl	ZINC000019637168	557503234	/nfs/dbraw/zinc/50/32/34/557503234.db2.gz	AKVMFRONKPBKJV-MOSHPQCFSA-N	-1	3	442.859	3.578	40	10		IHCBHM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)c1ccc(C)cc1	ZINC000408558476	555897784	/nfs/dbraw/zinc/89/77/84/555897784.db2.gz	JETBKNGZWUQKAZ-UHFFFAOYSA-N	-1	3	440.477	3.785	40	10		IHCBHM
O=C(CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1[O-]	ZINC000004469659	555995767	/nfs/dbraw/zinc/99/57/67/555995767.db2.gz	CRWXCEGHHBYREI-WOJGMQOQSA-N	-1	3	442.518	3.741	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)S1	ZINC000032111813	556530597	/nfs/dbraw/zinc/53/05/97/556530597.db2.gz	BUPUQQVIQGUMIV-RQZCQDPDSA-N	-1	3	431.857	3.934	40	10		IHCBHM
CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000409026440	556926186	/nfs/dbraw/zinc/92/61/86/556926186.db2.gz	OXYWWWWIYLADCP-ODLFYWEKSA-N	-1	3	441.465	3.679	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1cccs1	ZINC000101842288	557296011	/nfs/dbraw/zinc/29/60/11/557296011.db2.gz	SWAWPWXWZNRITO-LDADJPATSA-N	-1	3	426.523	3.687	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1ccccc1	ZINC000104818435	557328438	/nfs/dbraw/zinc/32/84/38/557328438.db2.gz	FAUJXPYGPKHRCD-RCCKNPSSSA-N	-1	3	434.521	3.668	40	10		IHCBHM
Cc1nc2cc([C@H]3CCCN3Cc3ccccc3[O-])nn2c(C)c1CCC(=O)N1CCCC1	ZINC000257270425	568697718	/nfs/dbraw/zinc/69/77/18/568697718.db2.gz	MUDYRNKPEGFXRY-HSZRJFAPSA-N	-1	3	447.583	3.944	40	10		IHCBHM
COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1	ZINC000100867891	556598061	/nfs/dbraw/zinc/59/80/61/556598061.db2.gz	NQUPGJZOCGMEGD-HJOGWXRNSA-N	-1	3	443.503	3.812	40	10		IHCBHM
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3ccncc3)c2C)C1=O	ZINC000409229439	557015828	/nfs/dbraw/zinc/01/58/28/557015828.db2.gz	OZHBKKJHHBWISD-XMHGGMMESA-N	-1	3	430.464	3.554	40	10		IHCBHM
O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1	ZINC000102758774	557307492	/nfs/dbraw/zinc/30/74/92/557307492.db2.gz	QHXZPCUSIUFKAP-NJYVYQBISA-N	-1	3	436.851	3.802	40	10		IHCBHM
CCOc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1	ZINC000017102052	557491083	/nfs/dbraw/zinc/49/10/83/557491083.db2.gz	GDABXEUVEVTYRC-STZFKDTASA-N	-1	3	438.440	3.645	40	10		IHCBHM
CCOc1ccc(NC(C)=c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2=CC(=O)OC)cc1	ZINC000017102052	557491087	/nfs/dbraw/zinc/49/10/87/557491087.db2.gz	GDABXEUVEVTYRC-STZFKDTASA-N	-1	3	438.440	3.645	40	10		IHCBHM
Cn1c(/C=C2/SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc2ccccc21	ZINC000008821937	556223909	/nfs/dbraw/zinc/22/39/09/556223909.db2.gz	XUJIIKHMYPTIMC-GZTJUZNOSA-N	-1	3	438.490	3.633	40	10		IHCBHM
COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Br)c1[O-]	ZINC000013547140	556514172	/nfs/dbraw/zinc/51/41/72/556514172.db2.gz	LRYZDNGWVXPQBF-QVASGMJFSA-N	-1	3	430.345	3.544	40	10		IHCBHM
Cc1nc2cc([C@@H]3CCCN3Cc3ccccc3[O-])nn2c(C)c1CCC(=O)N1CCCC1	ZINC000257270426	568697674	/nfs/dbraw/zinc/69/76/74/568697674.db2.gz	MUDYRNKPEGFXRY-QHCPKHFHSA-N	-1	3	447.583	3.944	40	10		IHCBHM
CCOC(=O)c1c(C)n(C)c2cc(CN(C)C)c([O-])c(S(=O)(=O)c3ccc(C)cc3)c21	ZINC000020437078	569365504	/nfs/dbraw/zinc/36/55/04/569365504.db2.gz	WWSMKKWCPCYZGO-UHFFFAOYSA-N	-1	3	444.553	3.572	40	10		IHCBHM
CCOC(=O)[C@H](C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1O	ZINC000004642502	556004977	/nfs/dbraw/zinc/00/49/77/556004977.db2.gz	CODIZTLUWWWEQP-NRFANRHFSA-N	-1	3	439.489	3.723	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2ccc(-c3cccs3)nn2)c(=O)c1=C(C)NCc1ccccc1	ZINC000009526058	556297070	/nfs/dbraw/zinc/29/70/70/556297070.db2.gz	AQPQGWJMNSYGBA-JCMHNJIXSA-N	-1	3	447.520	3.535	40	10		IHCBHM
COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)c1O	ZINC000102732754	557131708	/nfs/dbraw/zinc/13/17/08/557131708.db2.gz	SYPBHEQVTDEXFB-JAXLGGSGSA-N	-1	3	434.423	3.591	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2cccc(C)c2)S1	ZINC000408528281	555725165	/nfs/dbraw/zinc/72/51/65/555725165.db2.gz	DHOCBAYMDSQWBR-ZDLGFXPLSA-N	-1	3	443.912	3.772	40	10		IHCBHM
CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OC(C)C	ZINC000408530238	555726649	/nfs/dbraw/zinc/72/66/49/555726649.db2.gz	LMKVXORRZNQFBO-ZSOIEALJSA-N	-1	3	427.320	3.741	40	10		IHCBHM
Cc1[n-]n(-c2cc(Cl)ccc2Cl)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C	ZINC000408534547	555752378	/nfs/dbraw/zinc/75/23/78/555752378.db2.gz	VZESKEIMEWRTCH-UVTDQMKNSA-N	-1	3	430.295	3.902	40	10		IHCBHM
COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)[N-]C3=NCCS3)C2=O)cc1	ZINC000008819886	556219777	/nfs/dbraw/zinc/21/97/77/556219777.db2.gz	INXWSKZSRGOPBE-SSZFMOIBSA-N	-1	3	449.623	3.676	40	10		IHCBHM
COC(=O)c1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1	ZINC000409143516	556975538	/nfs/dbraw/zinc/97/55/38/556975538.db2.gz	FOIZQRAFGWBZPV-MHWRWJLKSA-N	-1	3	446.937	3.981	40	10		IHCBHM
COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(N2CCCCC2)cc1	ZINC000223390205	557466034	/nfs/dbraw/zinc/46/60/34/557466034.db2.gz	DDIDWTOWCAQSTG-UHFFFAOYSA-N	-1	3	439.375	3.927	40	10		IHCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(Cl)c2)S1	ZINC000033649917	569259486	/nfs/dbraw/zinc/25/94/86/569259486.db2.gz	IPGKGOBQYDZIRD-ZDLGFXPLSA-N	-1	3	443.912	3.772	40	10		IHCBHM
CCCOc1cc(Br)c(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC	ZINC000035154636	555918966	/nfs/dbraw/zinc/91/89/66/555918966.db2.gz	NWOARVYJGXCWNF-NVNXTCNLSA-N	-1	3	427.320	3.743	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3nc[n-]c(SCc4ccc(F)cc4)c-3n2)cc1	ZINC000018008880	556681538	/nfs/dbraw/zinc/68/15/38/556681538.db2.gz	KKPOEHJGLCTCBF-OCEACIFDSA-N	-1	3	443.489	3.847	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3ncnc(SCc4ccc(F)cc4)c3[n-]2)cc1	ZINC000018008880	556681542	/nfs/dbraw/zinc/68/15/42/556681542.db2.gz	KKPOEHJGLCTCBF-OCEACIFDSA-N	-1	3	443.489	3.847	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3[n-]cnc(SCc4ccc(F)cc4)c-3n2)cc1	ZINC000018008880	556681545	/nfs/dbraw/zinc/68/15/45/556681545.db2.gz	KKPOEHJGLCTCBF-OCEACIFDSA-N	-1	3	443.489	3.847	40	10		IHCBHM
NS(=O)(=O)c1ccc(N=Nc2nc3c([n-]2)ncnc3SCc2ccc(F)cc2)cc1	ZINC000018008880	556681547	/nfs/dbraw/zinc/68/15/47/556681547.db2.gz	KKPOEHJGLCTCBF-OCEACIFDSA-N	-1	3	443.489	3.847	40	10		IHCBHM
CCN(CC)c1ccc(CN2CCc3c(nc(N4CCC[C@H](C)C4)[n-]c3=O)C2)c(OC)c1	ZINC000072347343	556918783	/nfs/dbraw/zinc/91/87/83/556918783.db2.gz	XPKMSUOVMOLGHA-SFHVURJKSA-N	-1	3	439.604	3.832	40	10		IHCBHM
CCOc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc(Br)c1[O-]	ZINC000409142936	556975488	/nfs/dbraw/zinc/97/54/88/556975488.db2.gz	LYIRRKJKYNHROX-GDNBJRDFSA-N	-1	3	447.310	3.954	40	10		IHCBHM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1F	ZINC000013566413	557344547	/nfs/dbraw/zinc/34/45/47/557344547.db2.gz	VUPGHZBHMCGWAX-UHFFFAOYSA-N	-1	3	444.440	3.616	40	10		IHCBHM
O=C(CCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S)Nc1ccc(Cl)cc1[O-]	ZINC000054360752	568940502	/nfs/dbraw/zinc/94/05/02/568940502.db2.gz	VLZDXWLGMBQXFZ-SXGWCWSVSA-N	-1	3	434.926	3.981	40	10		IHCBHM
O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)[N-]C1=NCCS1	ZINC000001183227	555672853	/nfs/dbraw/zinc/67/28/53/555672853.db2.gz	QOVSDFNEUDPBDA-JLHYYAGUSA-N	-1	3	425.988	3.540	40	10		IHCBHM
CN(C)c1ccc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1	ZINC000015135125	556505870	/nfs/dbraw/zinc/50/58/70/556505870.db2.gz	SACMDQNVPNQMQF-UHFFFAOYSA-N	-1	3	427.501	3.623	40	10		IHCBHM
Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)[N-]C3=NCCS3)C2=O)cc1	ZINC000008819801	556219822	/nfs/dbraw/zinc/21/98/22/556219822.db2.gz	NNEBVVCOGYDPLQ-SSZFMOIBSA-N	-1	3	433.624	3.976	40	10		IHCBHM
Cn1c(/C=C2/SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc2ccccc21	ZINC000008821936	556223882	/nfs/dbraw/zinc/22/38/82/556223882.db2.gz	CYBBBEOZQZWDML-GZTJUZNOSA-N	-1	3	438.490	3.633	40	10		IHCBHM
CC1=NN(c2ccc(C)cc2C)C(=O)/C1=C\NN1C(=O)c2cccc3cc([O-])cc(c32)C1=O	ZINC000016284811	556597448	/nfs/dbraw/zinc/59/74/48/556597448.db2.gz	XOCPRPCIIMXINP-NDENLUEZSA-N	-1	3	440.459	3.569	40	10		IHCBHM
O=c1cc([C@@H]2CCCN(Cc3ccc(N4CCCC4)c(F)c3)C2)nc(-c2cccnc2)[n-]1	ZINC000072393124	556964345	/nfs/dbraw/zinc/96/43/45/556964345.db2.gz	QGQSBHNRDWZORF-HXUWFJFHSA-N	-1	3	433.531	3.951	40	10		IHCBHM
COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(N(C)C)cc2)cc1	ZINC000006144442	557012638	/nfs/dbraw/zinc/01/26/38/557012638.db2.gz	NQUPGJZOCGMEGD-SGNDLWITSA-N	-1	3	443.503	3.812	40	10		IHCBHM
CCCCN1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O	ZINC000100799134	557455366	/nfs/dbraw/zinc/45/53/66/557455366.db2.gz	OHZDMHXAYPJNCU-FHWLQOOXSA-N	-1	3	445.313	3.801	40	10		IHCBHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCc1ccc(Cl)cc1	ZINC000019634984	557502512	/nfs/dbraw/zinc/50/25/12/557502512.db2.gz	WOTJLXONRMHYKV-JCMHNJIXSA-N	-1	3	441.915	3.721	40	10		IHCBHM