smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1[O-]	ZINC000036623605	522963228	/nfs/dbraw/zinc/96/32/28/522963228.db2.gz	HUSABCMWASOPDK-QGZVFWFLSA-N	-1	3	417.259	3.518	40	30		HHEBHM
CCOc1cc(C=NN2C(=S)N=NC2c2ccccc2)c(Br)cc1[O-]	ZINC000409061592	560671733	/nfs/dbraw/zinc/67/17/33/560671733.db2.gz	GDSRERIEZGEMDW-VXLYETTFSA-N	-1	3	419.304	3.983	40	30		HHEBHM
Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1	ZINC000222690874	568768015	/nfs/dbraw/zinc/76/80/15/568768015.db2.gz	KCBQJWPMRCLGHO-UHFFFAOYSA-N	-1	3	421.478	3.685	40	30		HHEBHM
C#CCOc1cccc(CN2CCC(c3cc(=O)[n-]c(-c4ccncc4)n3)CC2)c1	ZINC000072392733	568920137	/nfs/dbraw/zinc/92/01/37/568920137.db2.gz	SDRQYCOKNZHXCK-UHFFFAOYSA-N	-1	3	400.482	3.636	40	30		HHEBHM
CCCCCCCC(=O)N1[C@@H](C(=O)[O-])COC12CCN(Cc1ccccc1)CC2	ZINC000100420612	568935539	/nfs/dbraw/zinc/93/55/39/568935539.db2.gz	PKUUGTMLQZXZSX-HXUWFJFHSA-N	-1	3	402.535	3.651	40	30		HHEBHM
N#Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2F)cc1	ZINC000102764308	569041636	/nfs/dbraw/zinc/04/16/36/569041636.db2.gz	YJUDYOPKUHFMAL-FKBYEOEOSA-N	-1	3	413.408	3.748	40	30		HHEBHM
COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3ccccc3F)[n-]2)cc1	ZINC000009695149	557848463	/nfs/dbraw/zinc/84/84/63/557848463.db2.gz	UJOCXRVEPWLOEX-FSJBWODESA-N	-1	3	414.466	3.519	40	30		HHEBHM
COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)Nc3ccccc3F)[n-]2)cc1	ZINC000009695149	557848464	/nfs/dbraw/zinc/84/84/64/557848464.db2.gz	UJOCXRVEPWLOEX-FSJBWODESA-N	-1	3	414.466	3.519	40	30		HHEBHM
CN(/N=C/c1ccccc1O)C(c1ccccc1[O-])N(C)/N=C\c1ccccc1O	ZINC000017325106	558827000	/nfs/dbraw/zinc/82/70/00/558827000.db2.gz	GQDOMQSSTFYFTI-QTCLYGBFSA-N	-1	3	404.470	3.734	40	30		HHEBHM
C=CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccc(C)c1[O-])C2	ZINC000585106991	559029332	/nfs/dbraw/zinc/02/93/32/559029332.db2.gz	NHPFYTMLVXWSHF-DEOSSOPVSA-N	-1	3	400.482	3.634	40	30		HHEBHM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000085409733	559056830	/nfs/dbraw/zinc/05/68/30/559056830.db2.gz	VTJFBOALWGFTQH-CQSZACIVSA-N	-1	3	413.436	3.896	40	30		HHEBHM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-]	ZINC000085409733	559056831	/nfs/dbraw/zinc/05/68/31/559056831.db2.gz	VTJFBOALWGFTQH-CQSZACIVSA-N	-1	3	413.436	3.896	40	30		HHEBHM
COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1[O-]	ZINC000008811340	569341933	/nfs/dbraw/zinc/34/19/33/569341933.db2.gz	JZDXTTOXLIHLAO-QGMBQPNBSA-N	-1	3	416.646	3.783	40	30		HHEBHM
Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000017836064	569366251	/nfs/dbraw/zinc/36/62/51/569366251.db2.gz	JIYBIUMRFZYGLJ-VJBWXMMDSA-N	-1	3	409.445	3.918	40	30		HHEBHM
N#CCCN(CCC#N)c1ccc(C=[NH+][N-]c2nc([O-])c(-c3ccccc3)s2)cc1	ZINC000031818052	526456820	/nfs/dbraw/zinc/45/68/20/526456820.db2.gz	LRBZWDYZQVUIKM-HBAFHOPNSA-N	-1	3	416.510	3.615	40	30		HHEBHM
CN(C)c1nc(=NN=Cc2c([O-])ccc3ccccc32)nc(NCc2ccccc2)[nH]1	ZINC000005719596	557670332	/nfs/dbraw/zinc/67/03/32/557670332.db2.gz	JUPSWNXHYVWRSO-MFKUBSTISA-N	-1	3	413.485	3.855	40	30		HHEBHM
COc1cc(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1[O-]	ZINC000409037162	560668862	/nfs/dbraw/zinc/66/88/62/560668862.db2.gz	XSYYFVKJRFHWHV-YQLNASGTSA-N	-1	3	413.087	3.877	40	30		HHEBHM
COc1c(CN2CCCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c(C)nn1C	ZINC000585295338	568745817	/nfs/dbraw/zinc/74/58/17/568745817.db2.gz	VUFYUXGADYJMRS-GOSISDBHSA-N	-1	3	423.546	3.931	40	30		HHEBHM
CC(C)=CCC/C(C)=C/COc1ccc(/C=C2/C(=O)N([O-])[C@H](C)C(=O)N2O)cc1	ZINC000014611595	568863335	/nfs/dbraw/zinc/86/33/35/568863335.db2.gz	JIGPABZIAJWQNM-IQGUTPKSSA-N	-1	3	400.475	3.937	40	30		HHEBHM
Cc1cccc(/N=C2\S[C@H](C)CN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1	ZINC000102905720	569042099	/nfs/dbraw/zinc/04/20/99/569042099.db2.gz	CPYAAWBVUNFUHU-DVADWFTFSA-N	-1	3	408.527	3.756	40	30		HHEBHM
COc1cccc(OC)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2	ZINC000008270362	569389713	/nfs/dbraw/zinc/38/97/13/569389713.db2.gz	QPVPWWMKHNMRMN-NSHDSACASA-N	-1	3	415.540	3.889	40	30		HHEBHM
COc1cc(C=NN2C(=S)N=NC2c2ccccc2)cc(Br)c1[O-]	ZINC000001473749	557269830	/nfs/dbraw/zinc/26/98/30/557269830.db2.gz	OQIQXIQSCZVSOJ-NVMNQCDNSA-N	-1	3	405.277	3.593	40	30		HHEBHM
CN(/N=C/c1ccccc1O)C(c1ccccc1[O-])N(C)/N=C/c1ccccc1O	ZINC000001694290	557280979	/nfs/dbraw/zinc/28/09/79/557280979.db2.gz	GQDOMQSSTFYFTI-FEZYOMQXSA-N	-1	3	404.470	3.734	40	30		HHEBHM
CC(N=Nc1n[n-]c(SCC(=O)NC2CCCC2)n1)C12CC3CC(CC(C3)C1)C2	ZINC000020159855	558342595	/nfs/dbraw/zinc/34/25/95/558342595.db2.gz	LEWKBDXSRRJUIR-ZMOGYAJESA-N	-1	3	416.595	3.960	40	30		HHEBHM
CC(N=Nc1nnc(SCC(=O)NC2CCCC2)[n-]1)C12CC3CC(CC(C3)C1)C2	ZINC000020159855	558342599	/nfs/dbraw/zinc/34/25/99/558342599.db2.gz	LEWKBDXSRRJUIR-ZMOGYAJESA-N	-1	3	416.595	3.960	40	30		HHEBHM
CC(N=Nc1nc(SCC(=O)NC2CCCC2)n[n-]1)C12CC3CC(CC(C3)C1)C2	ZINC000020159855	558342601	/nfs/dbraw/zinc/34/26/01/558342601.db2.gz	LEWKBDXSRRJUIR-ZMOGYAJESA-N	-1	3	416.595	3.960	40	30		HHEBHM
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1[O-]	ZINC000257477909	559286408	/nfs/dbraw/zinc/28/64/08/559286408.db2.gz	LUXHNMNHDPKHBY-KBTQTJJQSA-N	-1	3	404.503	3.681	40	30		HHEBHM
Cc1cc(/C=N/[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(C)cc1	ZINC000004866961	560614186	/nfs/dbraw/zinc/61/41/86/560614186.db2.gz	XRCWLYFDMOTDQX-FYJGNVAPSA-N	-1	3	412.471	3.623	40	30		HHEBHM
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000409291826	560706862	/nfs/dbraw/zinc/70/68/62/560706862.db2.gz	REMZREABKZZCGP-UHFFFAOYSA-N	-1	3	402.248	3.576	40	30		HHEBHM
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000409315467	560709362	/nfs/dbraw/zinc/70/93/62/560709362.db2.gz	IVWDEAQSNYQHMF-NSHDSACASA-N	-1	3	416.275	3.966	40	30		HHEBHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c(OC)c1	ZINC000021595940	568722534	/nfs/dbraw/zinc/72/25/34/568722534.db2.gz	SXCSXUDLZISRJB-LLVKDONJSA-N	-1	3	415.540	3.889	40	30		HHEBHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1OC	ZINC000005919988	568829329	/nfs/dbraw/zinc/82/93/29/568829329.db2.gz	LDIMYBUUQSUCNJ-LLVKDONJSA-N	-1	3	415.540	3.889	40	30		HHEBHM
CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(F)cc1	ZINC000106486494	569362698	/nfs/dbraw/zinc/36/26/98/569362698.db2.gz	XRXRALTWUUVMDU-UKWGHVSLSA-N	-1	3	411.227	3.813	40	30		HHEBHM
C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2C1	ZINC000408627146	569385972	/nfs/dbraw/zinc/38/59/72/569385972.db2.gz	KTRXELJIXPVGOA-JTQLQIEISA-N	-1	3	400.485	3.780	40	30		HHEBHM
COc1cc(/C=N/[O-])cc(I)c1OCc1ccccc1F	ZINC000197873994	571048895	/nfs/dbraw/zinc/04/88/95/571048895.db2.gz	BITZLWWCFIMCQB-QGMBQPNBSA-N	-1	3	401.175	3.826	40	30		HHEBHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1	ZINC000004749520	557592454	/nfs/dbraw/zinc/59/24/54/557592454.db2.gz	XEPYCTQTWVDEDL-ZVBGSRNCSA-N	-1	3	404.257	3.805	40	30		HHEBHM
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1[O-]	ZINC000257477907	559286394	/nfs/dbraw/zinc/28/63/94/559286394.db2.gz	LUXHNMNHDPKHBY-HBVKEFHRSA-N	-1	3	404.503	3.681	40	30		HHEBHM
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)ccc1[O-]	ZINC000257477910	559286412	/nfs/dbraw/zinc/28/64/12/559286412.db2.gz	LUXHNMNHDPKHBY-KJPOAIDHSA-N	-1	3	404.503	3.681	40	30		HHEBHM
N#Cc1c2c(sc1NC(=O)c1n[n-]c([N+](=O)[O-])c1Br)CCCCC2	ZINC000005631053	560635282	/nfs/dbraw/zinc/63/52/82/560635282.db2.gz	ABNPVXIEEGVIQQ-UHFFFAOYSA-N	-1	3	410.253	3.535	40	30		HHEBHM
N#Cc1c2c(sc1NC(=O)c1[n-]nc([N+](=O)[O-])c1Br)CCCCC2	ZINC000005631053	560635283	/nfs/dbraw/zinc/63/52/83/560635283.db2.gz	ABNPVXIEEGVIQQ-UHFFFAOYSA-N	-1	3	410.253	3.535	40	30		HHEBHM
C=C[C@H](C)N1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O	ZINC000408962678	560658538	/nfs/dbraw/zinc/65/85/38/560658538.db2.gz	JDVPTNADRHHYBX-VQLBTBKJSA-N	-1	3	401.225	3.608	40	30		HHEBHM
CN(C)C=C1C(=O)c2c[n-]c3nn(-c4ccccc4)c(=O)c-3c2C[C@@H]1c1cccs1	ZINC000013639742	560826190	/nfs/dbraw/zinc/82/61/90/560826190.db2.gz	JRVVNLHTHVRGHN-LUJRCDHRSA-N	-1	3	416.506	3.743	40	30		HHEBHM
COc1c(CN2CCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c(C)nn1C	ZINC000585295265	568746074	/nfs/dbraw/zinc/74/60/74/568746074.db2.gz	SEUUTSXEUMNKJN-KRWDZBQOSA-N	-1	3	409.519	3.541	40	30		HHEBHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1OC	ZINC000005920822	568829617	/nfs/dbraw/zinc/82/96/17/568829617.db2.gz	LDIMYBUUQSUCNJ-NSHDSACASA-N	-1	3	415.540	3.889	40	30		HHEBHM
N#Cc1ccc(-c2ccc(Cl)cc2Cl)nc1SCc1cc(=O)[n-]c(=O)[nH]1	ZINC000016385132	569040106	/nfs/dbraw/zinc/04/01/06/569040106.db2.gz	UUWCVXAAWDSSRG-UHFFFAOYSA-N	-1	3	405.266	3.596	40	30		HHEBHM
COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccccc1Cl	ZINC000008110868	569339621	/nfs/dbraw/zinc/33/96/21/569339621.db2.gz	UXOXXAJKYJBFTB-UWVJOHFNSA-N	-1	3	413.655	3.937	40	30		HHEBHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCC3)c(OC)c1	ZINC000059294128	568950281	/nfs/dbraw/zinc/95/02/81/568950281.db2.gz	IZASUAUHXGINGX-UHFFFAOYSA-N	-1	3	401.513	3.643	40	30		HHEBHM
C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3[N+](=O)[O-])sc2C1	ZINC000408623965	569386180	/nfs/dbraw/zinc/38/61/80/569386180.db2.gz	AAJXALQACVVXCW-SNVBAGLBSA-N	-1	3	400.485	3.780	40	30		HHEBHM
COc1ccc(C(=O)/C=C/c2cc(I)c([O-])c(OC)c2)cc1	ZINC000408673837	557669976	/nfs/dbraw/zinc/66/99/76/557669976.db2.gz	XTWVEGNBRXLCFR-FPYGCLRLSA-N	-1	3	410.207	3.910	40	30		HHEBHM
O=C(CSc1nc(N=NC2CCCC2)n[n-]1)NCc1cccc(C(F)(F)F)c1	ZINC000020437043	558363245	/nfs/dbraw/zinc/36/32/45/558363245.db2.gz	VJLMJSIHUYCLJS-UHFFFAOYSA-N	-1	3	412.441	3.574	40	30		HHEBHM
O=C(CSc1nnc(N=NC2CCCC2)[n-]1)NCc1cccc(C(F)(F)F)c1	ZINC000020437043	558363247	/nfs/dbraw/zinc/36/32/47/558363247.db2.gz	VJLMJSIHUYCLJS-UHFFFAOYSA-N	-1	3	412.441	3.574	40	30		HHEBHM
O=C(CSc1n[n-]c(N=NC2CCCC2)n1)NCc1cccc(C(F)(F)F)c1	ZINC000020437043	558363250	/nfs/dbraw/zinc/36/32/50/558363250.db2.gz	VJLMJSIHUYCLJS-UHFFFAOYSA-N	-1	3	412.441	3.574	40	30		HHEBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C1=C([O-])C2=C(CC1)Nc1ccccc1S2	ZINC000102936260	559153685	/nfs/dbraw/zinc/15/36/85/559153685.db2.gz	VZAOPRINSHMOPB-CYBMUJFWSA-N	-1	3	423.450	3.819	40	30		HHEBHM
CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccccc1F	ZINC000409376907	560717884	/nfs/dbraw/zinc/71/78/84/560717884.db2.gz	BUDNHDPSXGRDEY-UKWGHVSLSA-N	-1	3	411.227	3.813	40	30		HHEBHM
CC(N=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1)c1ccccc1	ZINC000014921282	558936831	/nfs/dbraw/zinc/93/68/31/558936831.db2.gz	RMUAXRQXAWLNFS-CVKSISIWSA-N	-1	3	418.461	3.960	40	30		HHEBHM
N#Cc1ccc(Cl)cc1NC(=O)CSc1n[n-]c(COc2ccccc2F)n1	ZINC000014152653	559153425	/nfs/dbraw/zinc/15/34/25/559153425.db2.gz	RWWNTBZOTXSPTA-UHFFFAOYSA-N	-1	3	417.853	3.779	40	30		HHEBHM
Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)cc1	ZINC000005296086	560562000	/nfs/dbraw/zinc/56/20/00/560562000.db2.gz	FGUGHJWIDXEWAP-ZRBLBEILSA-N	-1	3	409.445	3.918	40	30		HHEBHM
O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccccc1	ZINC000005448622	560626589	/nfs/dbraw/zinc/62/65/89/560626589.db2.gz	VIJQMEMZPBEDNI-FQEVSTJZSA-N	-1	3	400.390	3.593	40	30		HHEBHM
Cc1sc([N-]C(=S)NC(=O)COc2ccc(Br)cc2)c(C#N)c1C	ZINC000016265844	569030334	/nfs/dbraw/zinc/03/03/34/569030334.db2.gz	UFCAWUPLSOLISC-UHFFFAOYSA-N	-1	3	424.345	3.891	40	30		HHEBHM
COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)c(F)c1F	ZINC000017091018	569274638	/nfs/dbraw/zinc/27/46/38/569274638.db2.gz	DUHZNPMSIUFMLN-UHFFFAOYSA-N	-1	3	417.409	3.928	40	30		HHEBHM
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000019820032	558290339	/nfs/dbraw/zinc/29/03/39/558290339.db2.gz	HBLSTYHUPNWGLE-QGZVFWFLSA-N	-1	3	410.905	3.978	40	30		HHEBHM
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000409307520	560708153	/nfs/dbraw/zinc/70/81/53/560708153.db2.gz	TXQUDSTXNFRKKR-UHFFFAOYSA-N	-1	3	416.275	3.750	40	30		HHEBHM
CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(OC)cc1	ZINC000409378291	560718271	/nfs/dbraw/zinc/71/82/71/560718271.db2.gz	OOFXYLMGLSZMJY-JMIUGGIZSA-N	-1	3	423.263	3.682	40	30		HHEBHM
O=C(CSc1nc2ccc(/N=C\c3ccccc3[O-])cc2s1)N1CCOCC1	ZINC000013381954	560806172	/nfs/dbraw/zinc/80/61/72/560806172.db2.gz	WMDQVULSUSPMKZ-MTJSOVHGSA-N	-1	3	413.524	3.703	40	30		HHEBHM
N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2F)cc1	ZINC000102764313	569041619	/nfs/dbraw/zinc/04/16/19/569041619.db2.gz	YJUDYOPKUHFMAL-FSSWDIPSSA-N	-1	3	413.408	3.748	40	30		HHEBHM
N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3ccc(C(=O)[O-])cc3)n2)s1	ZINC000585294336	571305325	/nfs/dbraw/zinc/30/53/25/571305325.db2.gz	PWVSOYJNHZSCSL-SFHVURJKSA-N	-1	3	405.483	4.189	40	30		HHEBHM
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1[O-]	ZINC000036623606	522930350	/nfs/dbraw/zinc/93/03/50/522930350.db2.gz	HUSABCMWASOPDK-KRWDZBQOSA-N	-1	3	417.259	3.518	40	30		HHEBHM
[O-]c1ccc(Br)cc1/C=N\N1CCN(Cc2ccccc2Cl)CC1	ZINC000013943966	558605539	/nfs/dbraw/zinc/60/55/39/558605539.db2.gz	DBESJYCBRRQKGA-MTJSOVHGSA-N	-1	3	408.727	3.960	40	30		HHEBHM
CC(=CC([O-])(C(F)(F)F)C(F)(F)F)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000016958411	558810378	/nfs/dbraw/zinc/81/03/78/558810378.db2.gz	ROFRLYREHGHRDM-KPSZGOFPSA-N	-1	3	404.223	3.537	40	30		HHEBHM
CC(C)=CCC/C(C)=C/COc1ccc(/C=C2\C(=O)N([O-])[C@H](C)C(=O)N2O)cc1	ZINC000001558347	558945524	/nfs/dbraw/zinc/94/55/24/558945524.db2.gz	JIGPABZIAJWQNM-AKNKOBBUSA-N	-1	3	400.475	3.937	40	30		HHEBHM
C=CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cccc(C)c1[O-])C2	ZINC000585106992	559029369	/nfs/dbraw/zinc/02/93/69/559029369.db2.gz	NHPFYTMLVXWSHF-XMMPIXPASA-N	-1	3	400.482	3.634	40	30		HHEBHM
COc1cc(OC)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1	ZINC000006764133	569114115	/nfs/dbraw/zinc/11/41/15/569114115.db2.gz	GZSREPJCTOEJNA-LLVKDONJSA-N	-1	3	415.540	3.889	40	30		HHEBHM
[O-]c1ccc(Br)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2	ZINC000005048244	557629714	/nfs/dbraw/zinc/62/97/14/557629714.db2.gz	RXZXILJPDNVGLA-KEBDBYFISA-N	-1	3	408.365	3.922	40	30		HHEBHM
O=C(CSc1nnc(NN=Cc2ccc(Cl)cc2)[n-]1)OCc1ccccc1	ZINC000020522769	558383601	/nfs/dbraw/zinc/38/36/01/558383601.db2.gz	QYEWKLNUFLYMOP-KEBDBYFISA-N	-1	3	401.879	3.740	40	30		HHEBHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(Cl)cc2)[n-]1)OCc1ccccc1	ZINC000020522769	558383604	/nfs/dbraw/zinc/38/36/04/558383604.db2.gz	QYEWKLNUFLYMOP-KEBDBYFISA-N	-1	3	401.879	3.740	40	30		HHEBHM
COc1ccc(-c2cc(=O)[n-]c(NC(=N)Nc3cccc(C(F)(F)F)c3)n2)cc1	ZINC000017082628	560862148	/nfs/dbraw/zinc/86/21/48/560862148.db2.gz	DOMAIWOPLSYSHG-UHFFFAOYSA-N	-1	3	403.364	3.523	40	30		HHEBHM
COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(C)cc1C	ZINC000008369129	569340163	/nfs/dbraw/zinc/34/01/63/569340163.db2.gz	YDVRUQYXKMTXSK-UKWGHVSLSA-N	-1	3	407.264	3.900	40	30		HHEBHM
C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3[N+](=O)[O-])sc2C1	ZINC000408623963	569385935	/nfs/dbraw/zinc/38/59/35/569385935.db2.gz	AAJXALQACVVXCW-JTQLQIEISA-N	-1	3	400.485	3.780	40	30		HHEBHM
N#CCCN(CCC#N)c1ccc(C=[NH+][N-]c2nc([O-])c(-c3ccccc3)s2)cc1	ZINC000031818048	526456070	/nfs/dbraw/zinc/45/60/70/526456070.db2.gz	LRBZWDYZQVUIKM-WYRWUVFZSA-N	-1	3	416.510	3.615	40	30		HHEBHM
C=CCOc1ccc(/C=C/C(=O)c2c([O-])c(OC)c(OC)c(OC)c2OC)cc1	ZINC000004803673	557598899	/nfs/dbraw/zinc/59/88/99/557598899.db2.gz	UEXIRPCNFGZJCN-FMIVXFBMSA-N	-1	3	400.427	3.888	40	30		HHEBHM
O=C1c2cccc3c(Br)ccc(c32)C(=O)N1/N=C\c1ccc(O)cc1[O-]	ZINC000016431499	558791499	/nfs/dbraw/zinc/79/14/99/558791499.db2.gz	JBWZSTCYSBXUMP-NKVSQWTQSA-N	-1	3	411.211	3.644	40	30		HHEBHM
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1[O-]	ZINC000409038550	560668638	/nfs/dbraw/zinc/66/86/38/560668638.db2.gz	PEYCUYKHFVDAMK-YQLNASGTSA-N	-1	3	413.087	3.877	40	30		HHEBHM
Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000101238466	568505584	/nfs/dbraw/zinc/50/55/84/568505584.db2.gz	JIYBIUMRFZYGLJ-VABKMULXSA-N	-1	3	409.445	3.918	40	30		HHEBHM
COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c(OC)c1	ZINC000021595939	568722481	/nfs/dbraw/zinc/72/24/81/568722481.db2.gz	SXCSXUDLZISRJB-NSHDSACASA-N	-1	3	415.540	3.889	40	30		HHEBHM
COc1c(CN2CCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c(C)nn1C	ZINC000585295266	568746612	/nfs/dbraw/zinc/74/66/12/568746612.db2.gz	SEUUTSXEUMNKJN-QGZVFWFLSA-N	-1	3	409.519	3.541	40	30		HHEBHM
COc1cc(OC)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1	ZINC000006824565	569387394	/nfs/dbraw/zinc/38/73/94/569387394.db2.gz	GZSREPJCTOEJNA-NSHDSACASA-N	-1	3	415.540	3.889	40	30		HHEBHM
CC(C)=CCC/C(C)=C\COc1ccc(/C=C2/C(=O)N([O-])[C@H](C)C(=O)N2O)cc1	ZINC000104189840	571314318	/nfs/dbraw/zinc/31/43/18/571314318.db2.gz	JIGPABZIAJWQNM-JQUKIHPXSA-N	-1	3	400.475	3.937	40	30		HHEBHM
CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(OC)c3[O-])cc2)CC1	ZINC000008814647	557809491	/nfs/dbraw/zinc/80/94/91/557809491.db2.gz	XCYVGERKNUSSAM-OEAKJJBVSA-N	-1	3	401.894	3.863	40	30		HHEBHM
CCOc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1ccc(C)cc1	ZINC000005953425	559190036	/nfs/dbraw/zinc/19/00/36/559190036.db2.gz	JCKVGIBWKVIMSB-KEBDBYFISA-N	-1	3	407.264	3.982	40	30		HHEBHM
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)ccc1[O-]	ZINC000257477908	559286410	/nfs/dbraw/zinc/28/64/10/559286410.db2.gz	LUXHNMNHDPKHBY-HPKCBJKVSA-N	-1	3	404.503	3.681	40	30		HHEBHM
COc1cc(C=NN2C(=S)N=NC2c2ccccc2)c(Br)cc1[O-]	ZINC000409058837	560670785	/nfs/dbraw/zinc/67/07/85/560670785.db2.gz	LQGOLDUGLKPORB-GIJQJNRQSA-N	-1	3	405.277	3.593	40	30		HHEBHM
COc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1	ZINC000008110817	560753641	/nfs/dbraw/zinc/75/36/41/560753641.db2.gz	YRUVWHFLALAJQE-UFWORHAWSA-N	-1	3	413.655	3.937	40	30		HHEBHM
COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1[O-]	ZINC000010118728	569342950	/nfs/dbraw/zinc/34/29/50/569342950.db2.gz	NSCKLIZVQHZZCE-DJKKODMXSA-N	-1	3	416.646	3.783	40	30		HHEBHM
C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2C1	ZINC000408627147	569385985	/nfs/dbraw/zinc/38/59/85/569385985.db2.gz	KTRXELJIXPVGOA-SNVBAGLBSA-N	-1	3	400.485	3.780	40	30		HHEBHM
CCOc1ccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)cc1[N+](=O)[O-]	ZINC000408623975	569386148	/nfs/dbraw/zinc/38/61/48/569386148.db2.gz	ABKINJMCNONCDG-UHFFFAOYSA-N	-1	3	404.473	3.670	40	30		HHEBHM
Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1	ZINC000021760379	524155148	/nfs/dbraw/zinc/15/51/48/524155148.db2.gz	CPYAAWBVUNFUHU-JFVDAPMUSA-N	-1	3	408.527	3.756	40	30		HHEBHM
COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c([O-])cc2O)S1	ZINC000408720761	557768726	/nfs/dbraw/zinc/76/87/26/557768726.db2.gz	CWFFKQMRCZEVDC-CHHVJCJISA-N	-1	3	421.272	3.761	40	30		HHEBHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(F)cc2)[n-]1)Nc1ccc(Cl)cc1F	ZINC000020457364	558370460	/nfs/dbraw/zinc/37/04/60/558370460.db2.gz	IVEYSPZUMGKICQ-ODCIPOBUSA-N	-1	3	422.848	3.913	40	30		HHEBHM
O=C([N-]c1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc([N+](=O)[O-])cc1	ZINC000059387012	568705546	/nfs/dbraw/zinc/70/55/46/568705546.db2.gz	SRCCJAGXXONHEL-UHFFFAOYSA-N	-1	3	418.250	3.988	40	30		HHEBHM
Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1	ZINC000222673637	568767648	/nfs/dbraw/zinc/76/76/48/568767648.db2.gz	VDWCUIVEEYVWIO-UHFFFAOYSA-N	-1	3	421.478	3.685	40	30		HHEBHM
CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CCN(C)C3)c([O-])c1	ZINC000002737013	568931776	/nfs/dbraw/zinc/93/17/76/568931776.db2.gz	VAACEVWXQCEBER-WSDLNYQXSA-N	-1	3	401.532	3.825	40	30		HHEBHM
CC(C)=CCC/C(C)=C\COc1ccc(/C=C2\C(=O)N([O-])[C@H](C)C(=O)N2O)cc1	ZINC000005985542	569027090	/nfs/dbraw/zinc/02/70/90/569027090.db2.gz	JIGPABZIAJWQNM-MHBOYNLKSA-N	-1	3	400.475	3.937	40	30		HHEBHM
COc1cc(Br)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1[O-]	ZINC000022418590	522027445	/nfs/dbraw/zinc/02/74/45/522027445.db2.gz	ZJKWSBPNNWCZCQ-CIAFOILYSA-N	-1	3	405.292	3.746	40	30		HHEBHM
CC(=NNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1ccccc1[O-]	ZINC000408728235	557785920	/nfs/dbraw/zinc/78/59/20/557785920.db2.gz	XQBXSUKEOJHTHG-MUFRIFMGSA-N	-1	3	411.469	3.744	40	30		HHEBHM
CC(=NNc1nnc(SCC(=O)Nc2nc3ccccc3s2)[n-]1)c1ccccc1	ZINC000020159933	558342620	/nfs/dbraw/zinc/34/26/20/558342620.db2.gz	RQBYBWMYWFHHRI-FSJBWODESA-N	-1	3	423.527	3.981	40	30		HHEBHM
CC(=[NH+][N-]c1nnc(SCC(=O)Nc2nc3ccccc3s2)[n-]1)c1ccccc1	ZINC000020159933	558342621	/nfs/dbraw/zinc/34/26/21/558342621.db2.gz	RQBYBWMYWFHHRI-FSJBWODESA-N	-1	3	423.527	3.981	40	30		HHEBHM
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000003094404	558748667	/nfs/dbraw/zinc/74/86/67/558748667.db2.gz	QENAPYDOISCGHB-GOSISDBHSA-N	-1	3	405.878	3.975	40	30		HHEBHM
COc1cc(/C=N\[O-])cc(I)c1OCc1ccc(F)cc1	ZINC000100250262	559133397	/nfs/dbraw/zinc/13/33/97/559133397.db2.gz	IOUMJWXDPFRCPE-LSCVHKIXSA-N	-1	3	401.175	3.826	40	30		HHEBHM
O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc([O-])c(I)c1	ZINC000408961530	560658207	/nfs/dbraw/zinc/65/82/07/560658207.db2.gz	CSHZOZDGUYOPCQ-ZROIWOOFSA-N	-1	3	422.247	3.888	40	30		HHEBHM
O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc(Br)ccc1[O-]	ZINC000083330302	569062171	/nfs/dbraw/zinc/06/21/71/569062171.db2.gz	RPHAGYNMOZTAAU-CNHKJKLMSA-N	-1	3	423.064	3.693	40	30		HHEBHM
N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	ZINC000017088251	569273753	/nfs/dbraw/zinc/27/37/53/569273753.db2.gz	XYPMPODBJOHUDW-UHFFFAOYSA-N	-1	3	409.471	3.584	40	30		HHEBHM
COc1cccc(OC)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000008222487	569389628	/nfs/dbraw/zinc/38/96/28/569389628.db2.gz	QPVPWWMKHNMRMN-LLVKDONJSA-N	-1	3	415.540	3.889	40	30		HHEBHM
CCOc1ccccc1NC(=O)CCSc1nnc([N-][NH+]=Cc2ccccc2)[n-]1	ZINC000009695115	557848483	/nfs/dbraw/zinc/84/84/83/557848483.db2.gz	CWLGTGFSCWDCMZ-KGENOOAVSA-N	-1	3	410.503	3.770	40	30		HHEBHM
CCOc1ccccc1NC(=O)CCSc1nnc(NN=Cc2ccccc2)[n-]1	ZINC000009695115	557848485	/nfs/dbraw/zinc/84/84/85/557848485.db2.gz	CWLGTGFSCWDCMZ-KGENOOAVSA-N	-1	3	410.503	3.770	40	30		HHEBHM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000085409736	559056835	/nfs/dbraw/zinc/05/68/35/559056835.db2.gz	VTJFBOALWGFTQH-AWEZNQCLSA-N	-1	3	413.436	3.896	40	30		HHEBHM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)C1c1ccccc1[N+](=O)[O-]	ZINC000085409736	559056836	/nfs/dbraw/zinc/05/68/36/559056836.db2.gz	VTJFBOALWGFTQH-AWEZNQCLSA-N	-1	3	413.436	3.896	40	30		HHEBHM
COc1ccc(-c2cc(=O)[n-]c(NC(=N)Nc3cccc(Cl)c3Cl)n2)cc1	ZINC000017082799	560862303	/nfs/dbraw/zinc/86/23/03/560862303.db2.gz	AQQQYIBUSGLMOY-UHFFFAOYSA-N	-1	3	404.257	3.811	40	30		HHEBHM
Cc1nc2sccn2c1CN1CCC[C@@H]1c1cccc([N-]c2ncc(C#N)s2)n1	ZINC000585293580	571309861	/nfs/dbraw/zinc/30/98/61/571309861.db2.gz	JFXNITJOXIGMPU-MRXNPFEDSA-N	-1	3	421.555	4.508	40	30		HHEBHM
COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1cccc(C)c1C	ZINC000409252537	560703606	/nfs/dbraw/zinc/70/36/06/560703606.db2.gz	TUNRIFFSVSTUCJ-UKWGHVSLSA-N	-1	3	407.264	3.900	40	30		HHEBHM
CN(C)c1ncc(CN2CCCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)cn1	ZINC000585295452	568746623	/nfs/dbraw/zinc/74/66/23/568746623.db2.gz	ZPMVHQURAPDAOU-GOSISDBHSA-N	-1	3	420.546	3.737	40	30		HHEBHM
CCCCc1nc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)c[nH]1	ZINC000585294426	571306961	/nfs/dbraw/zinc/30/69/61/571306961.db2.gz	RDKXVKYGSJDHIH-SFHVURJKSA-N	-1	3	407.547	4.556	40	30		HHEBHM
N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1	ZINC000015030371	558703780	/nfs/dbraw/zinc/70/37/80/558703780.db2.gz	RYNDUCIWGSEFNC-UHFFFAOYSA-N	-1	3	409.442	3.945	40	30		HHEBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C1=C([O-])C2=C(CC1)Nc1ccccc1S2	ZINC000102936261	559153680	/nfs/dbraw/zinc/15/36/80/559153680.db2.gz	VZAOPRINSHMOPB-ZDUSSCGKSA-N	-1	3	423.450	3.819	40	30		HHEBHM
[O-]c1ccc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	ZINC000004737381	560736265	/nfs/dbraw/zinc/73/62/65/560736265.db2.gz	XXDPGHIYIGDWDR-HYARGMPZSA-N	-1	3	415.929	3.657	40	30		HHEBHM
[O-]c1ccc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000004737381	560736267	/nfs/dbraw/zinc/73/62/67/560736267.db2.gz	XXDPGHIYIGDWDR-HYARGMPZSA-N	-1	3	415.929	3.657	40	30		HHEBHM
CN(C)C=C1C(=O)c2c[n-]c3nn(-c4ccccc4)c(=O)c-3c2C[C@H]1c1cccs1	ZINC000013639744	560826197	/nfs/dbraw/zinc/82/61/97/560826197.db2.gz	JRVVNLHTHVRGHN-QLENYVDCSA-N	-1	3	416.506	3.743	40	30		HHEBHM
C#CCOc1cccc(CN2CCC(c3cc(=O)[n-]c(-c4ccccn4)n3)CC2)c1	ZINC000072392873	568920276	/nfs/dbraw/zinc/92/02/76/568920276.db2.gz	JYJJRWONDVCQDU-UHFFFAOYSA-N	-1	3	400.482	3.636	40	30		HHEBHM
CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(C)cc2C)c(C#N)c1C	ZINC000001838529	569056310	/nfs/dbraw/zinc/05/63/10/569056310.db2.gz	GFWQGJVHHNSHNR-UHFFFAOYSA-N	-1	3	401.513	3.849	40	30		HHEBHM
CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cccc(C)c2OC)c(C#N)c1C	ZINC000016682991	569070232	/nfs/dbraw/zinc/07/02/32/569070232.db2.gz	UOMUZSXUUCRRAI-UHFFFAOYSA-N	-1	3	417.512	3.549	40	30		HHEBHM
CN(/N=C\c1ccccc1O)C(c1ccccc1[O-])N(C)/N=C\c1ccccc1O	ZINC000004758783	557595217	/nfs/dbraw/zinc/59/52/17/557595217.db2.gz	GQDOMQSSTFYFTI-URXAUHHJSA-N	-1	3	404.470	3.734	40	30		HHEBHM
[O-]c1ccc(Br)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2	ZINC000104103332	559158065	/nfs/dbraw/zinc/15/80/65/559158065.db2.gz	RXZXILJPDNVGLA-JMIUGGIZSA-N	-1	3	408.365	3.922	40	30		HHEBHM
COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1cc(C)ccc1C	ZINC000008369946	559282840	/nfs/dbraw/zinc/28/28/40/559282840.db2.gz	QZEKNNJBWGMBDO-UKWGHVSLSA-N	-1	3	407.264	3.900	40	30		HHEBHM
[O-]c1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I	ZINC000408962831	560658534	/nfs/dbraw/zinc/65/85/34/560658534.db2.gz	JVOOMTJGBQXWEU-SWNXQHNESA-N	-1	3	407.133	3.857	40	30		HHEBHM
[O-]c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1I	ZINC000408962831	560658535	/nfs/dbraw/zinc/65/85/35/560658535.db2.gz	JVOOMTJGBQXWEU-SWNXQHNESA-N	-1	3	407.133	3.857	40	30		HHEBHM
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000409315463	560709347	/nfs/dbraw/zinc/70/93/47/560709347.db2.gz	IVWDEAQSNYQHMF-LLVKDONJSA-N	-1	3	416.275	3.966	40	30		HHEBHM
C=CCc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[n-]c1=O	ZINC000013611859	569000320	/nfs/dbraw/zinc/00/03/20/569000320.db2.gz	YVRZQNJYFSORLM-UHFFFAOYSA-N	-1	3	400.526	3.718	40	30		HHEBHM
COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1ccccc1C#N	ZINC000408624587	569386142	/nfs/dbraw/zinc/38/61/42/569386142.db2.gz	VDRSCQOULHABGB-UHFFFAOYSA-N	-1	3	404.289	3.765	40	30		HHEBHM
Cc1nc2sccn2c1CN1CCC[C@H]1c1cccc([N-]c2ncc(C#N)s2)n1	ZINC000585293579	571309879	/nfs/dbraw/zinc/30/98/79/571309879.db2.gz	JFXNITJOXIGMPU-INIZCTEOSA-N	-1	3	421.555	4.508	40	30		HHEBHM
O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673932	526965847	/nfs/dbraw/zinc/96/58/47/526965847.db2.gz	JNNSVXRJQZBJCM-QGZVFWFLSA-N	-1	3	410.905	3.978	40	30		HHEBHM
C=CCOc1ccc(/C=C\C(=O)c2c([O-])c(OC)c(OC)c(OC)c2OC)cc1	ZINC000017327285	558827008	/nfs/dbraw/zinc/82/70/08/558827008.db2.gz	UEXIRPCNFGZJCN-XFXZXTDPSA-N	-1	3	400.427	3.888	40	30		HHEBHM
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2[O-])C1=O	ZINC000409006774	560664649	/nfs/dbraw/zinc/66/46/49/560664649.db2.gz	LLBFIPKOXXZRHQ-ATVHPVEESA-N	-1	3	409.463	3.562	40	30		HHEBHM
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc([O-])cc2)C1=O	ZINC000409053859	560671170	/nfs/dbraw/zinc/67/11/70/560671170.db2.gz	RCMPTYBEBCOXOH-ATVHPVEESA-N	-1	3	409.463	3.562	40	30		HHEBHM
COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1[O-]	ZINC000103332526	560733794	/nfs/dbraw/zinc/73/37/94/560733794.db2.gz	YAYKJOGCCHERND-SRZZPIQSSA-N	-1	3	416.275	3.712	40	30		HHEBHM
O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(I)ccc1[O-]	ZINC000016451067	560860818	/nfs/dbraw/zinc/86/08/18/560860818.db2.gz	OCXCUAPUXSBUNX-NTEUORMPSA-N	-1	3	422.247	3.888	40	30		HHEBHM
Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)Nc1cccc(C#N)c1	ZINC000222797334	568772078	/nfs/dbraw/zinc/77/20/78/568772078.db2.gz	QHIFFVWKFGJYCR-UHFFFAOYSA-N	-1	3	421.478	3.685	40	30		HHEBHM
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1[O-]	ZINC000020195806	558344966	/nfs/dbraw/zinc/34/49/66/558344966.db2.gz	MMXXDNIANCJIMH-SRZZPIQSSA-N	-1	3	409.280	3.694	40	30		HHEBHM
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc([O-])cc2)C1=O	ZINC000409004354	560664165	/nfs/dbraw/zinc/66/41/65/560664165.db2.gz	AQHIKXWVYGMUTR-ATVHPVEESA-N	-1	3	409.463	3.562	40	30		HHEBHM
CCOc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1cccc(C)c1	ZINC000409044036	560669331	/nfs/dbraw/zinc/66/93/31/560669331.db2.gz	ANRNOAXQMFEDJU-KEBDBYFISA-N	-1	3	407.264	3.982	40	30		HHEBHM
CCOc1cc(C=Nc2ccc3[nH]c(=O)[nH]c3c2)cc(I)c1[O-]	ZINC000408731760	557795624	/nfs/dbraw/zinc/79/56/24/557795624.db2.gz	MXDBXMGTDHNUTM-LSCVHKIXSA-N	-1	3	423.210	3.728	40	30		HHEBHM
CCCCCCCCc1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1	ZINC000104333555	559160534	/nfs/dbraw/zinc/16/05/34/559160534.db2.gz	NZNRJOCKUYTGSA-UHFFFAOYSA-N	-1	3	404.595	3.960	40	30		HHEBHM
COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)c(OC)c1	ZINC000005445647	560626309	/nfs/dbraw/zinc/62/63/09/560626309.db2.gz	RRRNQZZIVPWYJI-NRFANRHFSA-N	-1	3	416.433	3.882	40	30		HHEBHM
COc1ccc(C(=O)C2=C([O-])C(=O)N[C@@H]2c2ccc(Cl)cc2Cl)cc1OC	ZINC000005408816	560627093	/nfs/dbraw/zinc/62/70/93/560627093.db2.gz	OPFFQRBPVAGMTK-MRXNPFEDSA-N	-1	3	408.237	3.877	40	30		HHEBHM
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1[O-]	ZINC000409315029	560709369	/nfs/dbraw/zinc/70/93/69/560709369.db2.gz	MFUFGJRYTZHEMK-UHFFFAOYSA-N	-1	3	416.275	3.795	40	30		HHEBHM
Cc1ccc2cc(C#N)c(NCCC[N-]S(=O)(=O)c3ccccc3F)nc2c1C	ZINC000035311745	569030789	/nfs/dbraw/zinc/03/07/89/569030789.db2.gz	QOHBMSKYSBUKQX-UHFFFAOYSA-N	-1	3	412.490	3.643	40	30		HHEBHM
CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccccc1OC	ZINC000108258130	569362941	/nfs/dbraw/zinc/36/29/41/569362941.db2.gz	NOPMNSAFVZYZCQ-JMIUGGIZSA-N	-1	3	423.263	3.682	40	30		HHEBHM
N#CCCN(CCC#N)c1ccc(C=[NH+][N-]c2nc([O-])c(-c3ccccc3)s2)cc1	ZINC000001616039	557276409	/nfs/dbraw/zinc/27/64/09/557276409.db2.gz	LRBZWDYZQVUIKM-KXWHUPIZSA-N	-1	3	416.510	3.615	40	30		HHEBHM
CC(=CC([O-])(C(F)(F)F)C(F)(F)F)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000005566100	557662407	/nfs/dbraw/zinc/66/24/07/557662407.db2.gz	ROFRLYREHGHRDM-SWNXQHNESA-N	-1	3	404.223	3.537	40	30		HHEBHM
CC(=NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1ccccc1[O-]	ZINC000408724729	557777424	/nfs/dbraw/zinc/77/74/24/557777424.db2.gz	AFMDPGTWMUFHSF-JVWAILMASA-N	-1	3	403.490	3.569	40	30		HHEBHM
COc1cc(Br)cc(C=Nc2ccc(NC(=S)NC(C)=O)cc2)c1[O-]	ZINC000016139096	558773664	/nfs/dbraw/zinc/77/36/64/558773664.db2.gz	XKQZQRLWBJRJJH-DJKKODMXSA-N	-1	3	422.304	3.747	40	30		HHEBHM
N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc1	ZINC000013788049	558873757	/nfs/dbraw/zinc/87/37/57/558873757.db2.gz	KJIUIWMPLJPAED-BHIFYINESA-N	-1	3	413.408	3.748	40	30		HHEBHM
COc1ccc(C(=O)C2=C([O-])C(=O)N[C@H]2c2ccc(Cl)cc2Cl)cc1OC	ZINC000005408808	560627097	/nfs/dbraw/zinc/62/70/97/560627097.db2.gz	OPFFQRBPVAGMTK-INIZCTEOSA-N	-1	3	408.237	3.877	40	30		HHEBHM
COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1[O-]	ZINC000409301191	560707926	/nfs/dbraw/zinc/70/79/26/560707926.db2.gz	BPFXKGBYKCHGKU-UHFFFAOYSA-N	-1	3	422.666	3.717	40	30		HHEBHM
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000226084504	568693296	/nfs/dbraw/zinc/69/32/96/568693296.db2.gz	SAENIDXGHLUOBL-UHFFFAOYSA-N	-1	3	421.478	3.571	40	30		HHEBHM
CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cc(C)cc(C)c2)c(C#N)c1C	ZINC000017082251	569273214	/nfs/dbraw/zinc/27/32/14/569273214.db2.gz	FFWSXZRJKJAPDD-UHFFFAOYSA-N	-1	3	401.513	3.849	40	30		HHEBHM
CCCCCCCC(=O)N1[C@H](C(=O)[O-])COC12CCN(Cc1ccccc1)CC2	ZINC000100420608	568935524	/nfs/dbraw/zinc/93/55/24/568935524.db2.gz	PKUUGTMLQZXZSX-FQEVSTJZSA-N	-1	3	402.535	3.651	40	30		HHEBHM
O=C(CSc1nc(N=NC2CCCC2)n[n-]1)Nc1ccc(Br)cc1	ZINC000020478434	558374775	/nfs/dbraw/zinc/37/47/75/558374775.db2.gz	UCLWHMZYMLRHKL-UHFFFAOYSA-N	-1	3	409.313	3.640	40	30		HHEBHM
O=C(CSc1nnc(N=NC2CCCC2)[n-]1)Nc1ccc(Br)cc1	ZINC000020478434	558374778	/nfs/dbraw/zinc/37/47/78/558374778.db2.gz	UCLWHMZYMLRHKL-UHFFFAOYSA-N	-1	3	409.313	3.640	40	30		HHEBHM
O=C(CSc1n[n-]c(N=NC2CCCC2)n1)Nc1ccc(Br)cc1	ZINC000020478434	558374780	/nfs/dbraw/zinc/37/47/80/558374780.db2.gz	UCLWHMZYMLRHKL-UHFFFAOYSA-N	-1	3	409.313	3.640	40	30		HHEBHM
Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000102766201	569041633	/nfs/dbraw/zinc/04/16/33/569041633.db2.gz	JIYBIUMRFZYGLJ-XPWALMASSA-N	-1	3	409.445	3.918	40	30		HHEBHM
O=C1c2cccc3c(Br)ccc(c32)C(=O)N1/N=C/c1ccc(O)cc1[O-]	ZINC000016431502	558791393	/nfs/dbraw/zinc/79/13/93/558791393.db2.gz	JBWZSTCYSBXUMP-ZVBGSRNCSA-N	-1	3	411.211	3.644	40	30		HHEBHM
CN(C)c1ncc(CN2CCCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)cn1	ZINC000585295453	559142171	/nfs/dbraw/zinc/14/21/71/559142171.db2.gz	ZPMVHQURAPDAOU-SFHVURJKSA-N	-1	3	420.546	3.737	40	30		HHEBHM
COc1c(CN2CCCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c(C)nn1C	ZINC000585295339	568747214	/nfs/dbraw/zinc/74/72/14/568747214.db2.gz	VUFYUXGADYJMRS-SFHVURJKSA-N	-1	3	423.546	3.931	40	30		HHEBHM
Cc1cc(C)c2cc(C#N)c(NCCC[N-]S(=O)(=O)c3ccccc3F)nc2c1	ZINC000035291504	569025360	/nfs/dbraw/zinc/02/53/60/569025360.db2.gz	JKRHRLWBLONZBL-UHFFFAOYSA-N	-1	3	412.490	3.643	40	30		HHEBHM
O=C1c2cccc3c(Br)ccc(c32)C(=O)N1N=Cc1ccc(O)cc1[O-]	ZINC000254578762	569318518	/nfs/dbraw/zinc/31/85/18/569318518.db2.gz	JBWZSTCYSBXUMP-UHFFFAOYSA-N	-1	3	411.211	3.644	40	30		HHEBHM
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1[O-]	ZINC000409040753	560669016	/nfs/dbraw/zinc/66/90/16/560669016.db2.gz	UKPTXONKOXBCRW-YQLNASGTSA-N	-1	3	413.087	3.877	40	30		HHEBHM
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1[O-]	ZINC000409301106	560707872	/nfs/dbraw/zinc/70/78/72/560707872.db2.gz	ZOZWXZZXNBMNJO-UHFFFAOYSA-N	-1	3	422.666	3.717	40	30		HHEBHM
COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)c(OC)c1	ZINC000018170123	560871321	/nfs/dbraw/zinc/87/13/21/560871321.db2.gz	RRRNQZZIVPWYJI-OAQYLSRUSA-N	-1	3	416.433	3.882	40	30		HHEBHM
O=C(CSc1nnc(NN=Cc2ccc(Cl)cc2)[n-]1)Nc1ccc(F)c(F)c1	ZINC000020457360	558370519	/nfs/dbraw/zinc/37/05/19/558370519.db2.gz	AIVPVYZPVXMXFI-ODCIPOBUSA-N	-1	3	422.848	3.913	40	30		HHEBHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(Cl)cc2)[n-]1)Nc1ccc(F)c(F)c1	ZINC000020457360	558370523	/nfs/dbraw/zinc/37/05/23/558370523.db2.gz	AIVPVYZPVXMXFI-ODCIPOBUSA-N	-1	3	422.848	3.913	40	30		HHEBHM
CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(CC)cc2)c(C#N)c1C	ZINC000408628006	569386011	/nfs/dbraw/zinc/38/60/11/569386011.db2.gz	PHZNHWZGSBFZFU-UHFFFAOYSA-N	-1	3	401.513	3.794	40	30		HHEBHM
N#CCCN(CCC#N)c1ccc(C=[NH+][N-]c2nc([O-])c(-c3ccccc3)s2)cc1	ZINC000001616041	557276378	/nfs/dbraw/zinc/27/63/78/557276378.db2.gz	LRBZWDYZQVUIKM-UVPCLOGWSA-N	-1	3	416.510	3.615	40	30		HHEBHM
C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc([O-])c(I)c2)C1=O	ZINC000408962677	560658554	/nfs/dbraw/zinc/65/85/54/560658554.db2.gz	JDVPTNADRHHYBX-HLPMDPMVSA-N	-1	3	401.225	3.608	40	30		HHEBHM
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2[O-])C1=O	ZINC000409051494	560670119	/nfs/dbraw/zinc/67/01/19/560670119.db2.gz	DKZSBVDVVZIJSW-ATVHPVEESA-N	-1	3	409.463	3.562	40	30		HHEBHM
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2[O-])nnc1-c1ccccc1O	ZINC000409410931	560721494	/nfs/dbraw/zinc/72/14/94/560721494.db2.gz	AREQPKKPYFKVAL-UHFFFAOYSA-N	-1	3	416.890	3.927	40	30		HHEBHM
CCCCc1nc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)c[nH]1	ZINC000585294423	571306849	/nfs/dbraw/zinc/30/68/49/571306849.db2.gz	RDKXVKYGSJDHIH-GOSISDBHSA-N	-1	3	407.547	4.556	40	30		HHEBHM
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673913	526966421	/nfs/dbraw/zinc/96/64/21/526966421.db2.gz	OMLPGDSJELUHCU-QGZVFWFLSA-N	-1	3	410.905	3.978	40	30		HHEBHM
O=C1CCCC2=C1[C@H](c1ccccc1Cl)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000019820034	558290358	/nfs/dbraw/zinc/29/03/58/558290358.db2.gz	HBLSTYHUPNWGLE-KRWDZBQOSA-N	-1	3	410.905	3.978	40	30		HHEBHM
COc1cc(/C=N/[O-])cc(I)c1OCc1cccc(F)c1	ZINC000408946576	560656855	/nfs/dbraw/zinc/65/68/55/560656855.db2.gz	YXUKIEJMUPUFQO-QGMBQPNBSA-N	-1	3	401.175	3.826	40	30		HHEBHM
COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1	ZINC000409269220	560704811	/nfs/dbraw/zinc/70/48/11/560704811.db2.gz	HGDXNSVPJRVKLY-UKWGHVSLSA-N	-1	3	407.264	3.900	40	30		HHEBHM
N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3ccc(C(=O)[O-])cc3)n2)s1	ZINC000585294333	571305350	/nfs/dbraw/zinc/30/53/50/571305350.db2.gz	PWVSOYJNHZSCSL-GOSISDBHSA-N	-1	3	405.483	4.189	40	30		HHEBHM
CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1[O-]	ZINC000032116949	520647809	/nfs/dbraw/zinc/64/78/09/520647809.db2.gz	PMRCEBXULLEFEN-NKVSQWTQSA-N	-1	3	419.279	3.721	40	30		HHEBHM
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673915	526967710	/nfs/dbraw/zinc/96/77/10/526967710.db2.gz	OMLPGDSJELUHCU-KRWDZBQOSA-N	-1	3	410.905	3.978	40	30		HHEBHM
O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673935	526969518	/nfs/dbraw/zinc/96/95/18/526969518.db2.gz	JNNSVXRJQZBJCM-KRWDZBQOSA-N	-1	3	410.905	3.978	40	30		HHEBHM
CCOc1cc(C=NNc2nc3ccccc3[nH]2)cc(I)c1[O-]	ZINC000408724024	557773640	/nfs/dbraw/zinc/77/36/40/557773640.db2.gz	CMTSLJNGWWPUOR-GIJQJNRQSA-N	-1	3	422.226	3.718	40	30		HHEBHM
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1	ZINC000003094403	558748656	/nfs/dbraw/zinc/74/86/56/558748656.db2.gz	QENAPYDOISCGHB-SFHVURJKSA-N	-1	3	405.878	3.975	40	30		HHEBHM
CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccccc1C	ZINC000006959465	569335979	/nfs/dbraw/zinc/33/59/79/569335979.db2.gz	GDDLUUKHYIVSJS-JMIUGGIZSA-N	-1	3	407.264	3.982	40	30		HHEBHM
COc1cccc(OC)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCC2	ZINC000008168523	569389496	/nfs/dbraw/zinc/38/94/96/569389496.db2.gz	ABSNIBLKBRLOGF-UHFFFAOYSA-N	-1	3	401.513	3.643	40	30		HHEBHM
Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)cc1	ZINC000101178869	559257661	/nfs/dbraw/zinc/25/76/61/559257661.db2.gz	FGUGHJWIDXEWAP-VJBWXMMDSA-N	-1	3	409.445	3.918	40	30		HHEBHM
O=C1C(=O)N(c2cccnc2)[C@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccccc1	ZINC000006445952	560630553	/nfs/dbraw/zinc/63/05/53/560630553.db2.gz	VIJQMEMZPBEDNI-HXUWFJFHSA-N	-1	3	400.390	3.593	40	30		HHEBHM
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1[O-]	ZINC000409302592	560708035	/nfs/dbraw/zinc/70/80/35/560708035.db2.gz	FMWBRNVZZDPIOQ-UHFFFAOYSA-N	-1	3	406.667	3.963	40	30		HHEBHM
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccc1[O-]	ZINC000409412411	560722884	/nfs/dbraw/zinc/72/28/84/560722884.db2.gz	WIKGKWGWVOWGAJ-UHFFFAOYSA-N	-1	3	423.498	3.526	40	30		HHEBHM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	ZINC000222683856	568767914	/nfs/dbraw/zinc/76/79/14/568767914.db2.gz	KEXYIZYRGVEHNP-UHFFFAOYSA-N	-1	3	421.478	3.685	40	30		HHEBHM
Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C([O-])=C2ON1c1ccccc1	ZINC000102766198	569041587	/nfs/dbraw/zinc/04/15/87/569041587.db2.gz	JIYBIUMRFZYGLJ-RJGXRXQPSA-N	-1	3	409.445	3.918	40	30		HHEBHM