smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1ccc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3)N=C2[O-])cc1	ZINC000061721527	521500974	/nfs/dbraw/zinc/50/09/74/521500974.db2.gz	VEFOPZKGHCPGSF-VYZAVGSRSA-N	-1	0	407.430	1.670	50	30		HDEARM
N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036360709	526460485	/nfs/dbraw/zinc/46/04/85/526460485.db2.gz	QENPIGMCCUZDRA-IBGZPJMESA-N	-1	0	402.426	1.912	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000005307494	560563644	/nfs/dbraw/zinc/56/36/44/560563644.db2.gz	YXXXZIUCEFYEBK-ZSPRGJAKSA-N	-1	0	402.881	1.806	50	30		HDEARM
COc1cccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000005323307	560568763	/nfs/dbraw/zinc/56/87/63/560568763.db2.gz	OGQINTPIGCDVSF-LKXWOGMASA-N	-1	0	412.489	1.157	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000005397311	560581321	/nfs/dbraw/zinc/58/13/21/560581321.db2.gz	BGFZWJUQGDMKOI-YHCMSDNUSA-N	-1	0	416.908	1.802	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O	ZINC000101764811	560801047	/nfs/dbraw/zinc/80/10/47/560801047.db2.gz	FAMURWCYSHGVFF-OAHLLOKOSA-N	-1	0	412.446	1.915	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=O	ZINC000101764814	560801266	/nfs/dbraw/zinc/80/12/66/560801266.db2.gz	ILWDCZCNUZXJGC-AWEZNQCLSA-N	-1	0	413.390	1.424	50	30		HDEARM
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)NC1=S	ZINC000230030435	568802785	/nfs/dbraw/zinc/80/27/85/568802785.db2.gz	JUNDWIBVRGDXRW-KXBFYZLASA-N	-1	0	400.460	1.926	50	30		HDEARM
Cc1c(C#N)c(=O)[n-]c(=O)n1CC(=O)NCc1ncc(C(F)(F)F)cc1Cl	ZINC000263640091	568824273	/nfs/dbraw/zinc/82/42/73/568824273.db2.gz	XHTCRPYTLOHPRG-UHFFFAOYSA-N	-1	0	401.732	1.513	50	30		HDEARM
C=CCN1C(=O)[N-]C(=O)C(=C2C[C@@H](c3ccc(OC)c(OC)c3)N(C(C)=O)N2)C1=O	ZINC000017028715	569016975	/nfs/dbraw/zinc/01/69/75/569016975.db2.gz	HVBBUFILXKLVGJ-ZSRMJVKVSA-N	-1	0	414.418	1.861	50	30		HDEARM
COC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2	ZINC000090731035	569048912	/nfs/dbraw/zinc/04/89/12/569048912.db2.gz	OZBXOYNRQFFTJO-UHFFFAOYSA-N	-1	0	409.441	1.624	50	30		HDEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CCNS(=O)(=O)c2ccccc2)n1	ZINC000006653909	569082754	/nfs/dbraw/zinc/08/27/54/569082754.db2.gz	VDDGJPGLFIVSKD-CQSZACIVSA-N	-1	0	407.473	1.540	50	30		HDEARM
COc1ccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000006658545	569083418	/nfs/dbraw/zinc/08/34/18/569083418.db2.gz	MOCAGCLXZQXHKP-YQTDRKPDSA-N	-1	0	412.489	1.157	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000006658569	569083426	/nfs/dbraw/zinc/08/34/26/569083426.db2.gz	ZTSBKYPYOTZJOB-BCJLPTRNSA-N	-1	0	404.416	1.431	50	30		HDEARM
CO/N=C\[C@H]1C(=O)[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O	ZINC000012950158	569405115	/nfs/dbraw/zinc/40/51/15/569405115.db2.gz	CGZLQFKQGSZWHI-SLYXBFKMSA-N	-1	0	407.736	1.493	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000009235862	571240060	/nfs/dbraw/zinc/24/00/60/571240060.db2.gz	XDTGBRSBDMCCIP-CSYCWZJQSA-N	-1	0	418.443	1.821	50	30		HDEARM
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000009450383	571259929	/nfs/dbraw/zinc/25/99/29/571259929.db2.gz	NPYNBYHBAPTNEN-ZSPRGJAKSA-N	-1	0	418.880	1.043	50	30		HDEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1	ZINC000009466492	571261028	/nfs/dbraw/zinc/26/10/28/571261028.db2.gz	CHBKMDLNYVWRDR-LLVKDONJSA-N	-1	0	423.428	1.797	50	30		HDEARM
Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c(C)n1C	ZINC000009685227	571279837	/nfs/dbraw/zinc/27/98/37/571279837.db2.gz	BPBYFDQSCCHPDN-UHFFFAOYSA-N	-1	0	402.476	1.787	50	30		HDEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3ccccc3F)C([O-])=N2)cc1OC	ZINC000071281901	571290831	/nfs/dbraw/zinc/29/08/31/571290831.db2.gz	DGOSJIYOJODRRQ-XHADFYDMSA-N	-1	0	413.409	1.650	50	30		HDEARM
COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(CCC#N)CC1)cn2CCC(=O)[O-]	ZINC000036358285	525604685	/nfs/dbraw/zinc/60/46/85/525604685.db2.gz	GIGFKADCGLZWQI-HXUWFJFHSA-N	-1	0	414.462	1.782	50	30		HDEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2[N+](=O)[O-])c1=O	ZINC000100507726	527109978	/nfs/dbraw/zinc/10/99/78/527109978.db2.gz	NSFWCAATOXHLEP-XMHGGMMESA-N	-1	0	413.375	1.761	50	30		HDEARM
COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2ncccc2C(F)(F)F)n1	ZINC000006088311	557686751	/nfs/dbraw/zinc/68/67/51/557686751.db2.gz	HWATZEJQIXKWQS-UHFFFAOYSA-N	-1	0	407.330	1.622	50	30	in-vitro	HDEARM
C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OCC)c2)C(=O)NC1=S	ZINC000002895347	557770495	/nfs/dbraw/zinc/77/04/95/557770495.db2.gz	VRGCLWPDBPBRMM-VSXLWIIGSA-N	-1	0	404.444	1.750	50	30		HDEARM
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000005390590	560581926	/nfs/dbraw/zinc/58/19/26/560581926.db2.gz	LEAQTUSPOBBPEO-FXDIGPMBSA-N	-1	0	410.517	1.847	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	ZINC000005490198	560597960	/nfs/dbraw/zinc/59/79/60/560597960.db2.gz	ZPDDKTAKLGEGJV-ZSPRGJAKSA-N	-1	0	402.881	1.806	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000005516041	560604124	/nfs/dbraw/zinc/60/41/24/560604124.db2.gz	FRHIXSCNKRWPKW-YHCMSDNUSA-N	-1	0	400.453	1.682	50	30		HDEARM
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000221543890	568510039	/nfs/dbraw/zinc/51/00/39/568510039.db2.gz	BFMFFUUIJDKFMW-JJRVBVJISA-N	-1	0	402.362	1.182	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000006658574	569083390	/nfs/dbraw/zinc/08/33/90/569083390.db2.gz	ZTSBKYPYOTZJOB-KCSHYBADSA-N	-1	0	404.416	1.431	50	30		HDEARM
COc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000016741083	569262101	/nfs/dbraw/zinc/26/21/01/569262101.db2.gz	PRWSMYRCUIFQAY-YQTDRKPDSA-N	-1	0	412.489	1.552	50	30		HDEARM
COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(CCC#N)CC1)cn2CC(=O)[O-]	ZINC000036365209	525604244	/nfs/dbraw/zinc/60/42/44/525604244.db2.gz	NJLFGJGJLDDIFV-LJQANCHMSA-N	-1	0	400.435	1.391	50	30		HDEARM
Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000005204080	560538487	/nfs/dbraw/zinc/53/84/87/560538487.db2.gz	JZZVYCZPXDJGGC-BFESSNOMSA-N	-1	0	400.453	1.600	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000005307496	560563661	/nfs/dbraw/zinc/56/36/61/560563661.db2.gz	YXXXZIUCEFYEBK-GHBQHLJCSA-N	-1	0	402.881	1.806	50	30		HDEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2[N+](=O)[O-])c1=O	ZINC000018024651	560771861	/nfs/dbraw/zinc/77/18/61/560771861.db2.gz	NSFWCAATOXHLEP-RGEXLXHISA-N	-1	0	413.375	1.761	50	30		HDEARM
C=CCOC(=O)c1c(C)n(S(C)(=O)=O)c2cc(OC)c([N-]S(C)(=O)=O)cc21	ZINC000006142924	569014364	/nfs/dbraw/zinc/01/43/64/569014364.db2.gz	ZGXFUANVQGCVCQ-UHFFFAOYSA-N	-1	0	416.477	1.480	50	30		HDEARM
C=CCN1C(=O)[N-]C(=O)C(=C(CC)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020292621	569018761	/nfs/dbraw/zinc/01/87/61/569018761.db2.gz	ZKXCXXYTMOLFKN-XMGGNUPJSA-N	-1	0	424.457	1.770	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000006658580	569083432	/nfs/dbraw/zinc/08/34/32/569083432.db2.gz	ZTSBKYPYOTZJOB-YOSPKHMWSA-N	-1	0	404.416	1.431	50	30		HDEARM
Cc1cc(C)nc(N=C(NC=C2C(=O)[N-]C(=O)NC2=O)Nc2ccc(Cl)cc2)n1	ZINC000002826631	569278155	/nfs/dbraw/zinc/27/81/55/569278155.db2.gz	XXVVYAXOWBNOGC-UHFFFAOYSA-N	-1	0	413.825	1.686	50	30		HDEARM
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000252589183	569294861	/nfs/dbraw/zinc/29/48/61/569294861.db2.gz	AICFASHDVRGEEW-UHFFFAOYSA-N	-1	0	402.392	1.433	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000009235867	571240015	/nfs/dbraw/zinc/24/00/15/571240015.db2.gz	XDTGBRSBDMCCIP-NDALVIQVSA-N	-1	0	418.443	1.821	50	30		HDEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000009580950	571270509	/nfs/dbraw/zinc/27/05/09/571270509.db2.gz	ZDMBMAQWDXCZAD-LKXWOGMASA-N	-1	0	412.489	1.006	50	30		HDEARM
CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c1	ZINC000040145339	518457926	/nfs/dbraw/zinc/45/79/26/518457926.db2.gz	WHQKNSAFUZTNEK-KRWDZBQOSA-N	-1	0	414.443	1.655	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000009383204	527571674	/nfs/dbraw/zinc/57/16/74/527571674.db2.gz	ISHJBMAYGMMJFR-YOSPKHMWSA-N	-1	0	420.871	1.945	50	30		HDEARM
CCc1nnc(N=NCc2cc(Br)c([O-])c(Br)c2O)n1N	ZINC000016162585	558774952	/nfs/dbraw/zinc/77/49/52/558774952.db2.gz	YCAIQAWGQPHNLS-SYZQJQIISA-N	-1	0	420.065	1.937	50	30		HDEARM
Cc1cc(C)nc(N2C(=O)C[C@H](C(=O)[O-])N/C2=N\CCc2c[nH]c3ccccc23)n1	ZINC000049601280	558850543	/nfs/dbraw/zinc/85/05/43/558850543.db2.gz	YXNJRZATGSHMFX-QGZVFWFLSA-N	-1	0	406.446	1.953	50	30		HDEARM
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000005390593	560581929	/nfs/dbraw/zinc/58/19/29/560581929.db2.gz	LEAQTUSPOBBPEO-VVWDJWGFSA-N	-1	0	410.517	1.847	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000005487984	560597560	/nfs/dbraw/zinc/59/75/60/560597560.db2.gz	KQNZITBDPAUWAA-VVWDJWGFSA-N	-1	0	410.517	1.581	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O	ZINC000101764720	560801083	/nfs/dbraw/zinc/80/10/83/560801083.db2.gz	KXGSCTDZLZKKBU-INIZCTEOSA-N	-1	0	412.446	1.915	50	30		HDEARM
C#CCNS(=O)(=O)c1cccc(C(=O)[N-]S(=O)(=O)c2ccc(C(C)=O)cc2)c1	ZINC000083843741	568918262	/nfs/dbraw/zinc/91/82/62/568918262.db2.gz	NWWNIXBNVQHTPA-UHFFFAOYSA-N	-1	0	420.468	1.494	50	30		HDEARM
N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036354402	569148003	/nfs/dbraw/zinc/14/80/03/569148003.db2.gz	LRADTUYVROEDSJ-FQEVSTJZSA-N	-1	0	419.441	1.940	50	30		HDEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3cccc(F)c3)C([O-])=N2)cc1OC	ZINC000071279117	571290346	/nfs/dbraw/zinc/29/03/46/571290346.db2.gz	AAQAKKYNIQCCMB-URMYYVDKSA-N	-1	0	413.409	1.650	50	30		HDEARM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(CCC#N)CC1)cn2CC(=O)[O-]	ZINC000036365208	525604369	/nfs/dbraw/zinc/60/43/69/525604369.db2.gz	NJLFGJGJLDDIFV-IBGZPJMESA-N	-1	0	400.435	1.391	50	30		HDEARM
CN(C)S(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N(C)C)ccc1-2	ZINC000001471039	557269535	/nfs/dbraw/zinc/26/95/35/557269535.db2.gz	KXFPQESSLFZRDL-UHFFFAOYSA-N	-1	0	409.489	1.394	50	30		HDEARM
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1	ZINC000004285156	557536032	/nfs/dbraw/zinc/53/60/32/557536032.db2.gz	YKQPDNDGZWYORT-YDZHTSKRSA-N	-1	0	417.473	1.984	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000005307829	560563650	/nfs/dbraw/zinc/56/36/50/560563650.db2.gz	NZDGXLZOCFCUAQ-YHCMSDNUSA-N	-1	0	416.908	1.802	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	ZINC000005377719	560575007	/nfs/dbraw/zinc/57/50/07/560575007.db2.gz	NPMISSOGPDLTON-VHLXVWNNSA-N	-1	0	400.453	1.682	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101767413	560799882	/nfs/dbraw/zinc/79/98/82/560799882.db2.gz	CAQUNYJYSMLJTO-ZDUSSCGKSA-N	-1	0	416.434	1.235	50	30		HDEARM
C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000002099757	569006863	/nfs/dbraw/zinc/00/68/63/569006863.db2.gz	ZCAXTHGRXDCTHG-MDWZMJQESA-N	-1	0	404.444	1.534	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000009293517	571245880	/nfs/dbraw/zinc/24/58/80/571245880.db2.gz	JJCBBYLBKQSFNG-VVWDJWGFSA-N	-1	0	424.500	1.746	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000009383201	571254078	/nfs/dbraw/zinc/25/40/78/571254078.db2.gz	ISHJBMAYGMMJFR-ZJVHTTKQSA-N	-1	0	420.871	1.945	50	30		HDEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000009580948	571270536	/nfs/dbraw/zinc/27/05/36/571270536.db2.gz	ZDMBMAQWDXCZAD-IKZORZIJSA-N	-1	0	412.489	1.006	50	30		HDEARM
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000102563014	559151172	/nfs/dbraw/zinc/15/11/72/559151172.db2.gz	WMIJSAGZOZZEFK-OWCSCZDJSA-N	-1	0	404.375	1.565	50	30		HDEARM
COc1cccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000005323305	560568776	/nfs/dbraw/zinc/56/87/76/560568776.db2.gz	OGQINTPIGCDVSF-NERIXLHVSA-N	-1	0	412.489	1.157	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O	ZINC000101456421	560795531	/nfs/dbraw/zinc/79/55/31/560795531.db2.gz	UDTLMTZPRGAFGK-OAHLLOKOSA-N	-1	0	414.418	1.143	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O	ZINC000101764723	560801070	/nfs/dbraw/zinc/80/10/70/560801070.db2.gz	KXGSCTDZLZKKBU-MRXNPFEDSA-N	-1	0	412.446	1.915	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(C)C)cc3)C2)c(=O)[nH]c1=O	ZINC000101764773	560801094	/nfs/dbraw/zinc/80/10/94/560801094.db2.gz	KOIBPJDUHZLQJS-MRXNPFEDSA-N	-1	0	411.462	1.582	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000005307831	568443186	/nfs/dbraw/zinc/44/31/86/568443186.db2.gz	NZDGXLZOCFCUAQ-VLCBPTRESA-N	-1	0	416.908	1.802	50	30		HDEARM
O=C(C[C@@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccccc1OC(F)F	ZINC000071286615	569252255	/nfs/dbraw/zinc/25/22/55/569252255.db2.gz	LJADDZLRYFONOE-LKYUAURQSA-N	-1	0	417.372	1.800	50	30		HDEARM
COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2ccc(F)c(F)c2)C([O-])=N1	ZINC000071281928	571290820	/nfs/dbraw/zinc/29/08/20/571290820.db2.gz	HDRRPQTUYQSJAU-GTQIFZCBSA-N	-1	0	401.373	1.780	50	30		HDEARM
CCCCNC(=O)N=S(=O)([O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000040116150	520554863	/nfs/dbraw/zinc/55/48/63/520554863.db2.gz	FPJDWMNKDPQLKC-UHFFFAOYSA-N	-1	0	403.526	1.854	50	30		HDEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3ccc(F)cc3)C([O-])=N2)cc1OC	ZINC000071282875	523443507	/nfs/dbraw/zinc/44/35/07/523443507.db2.gz	ZSJHBQCJVMUIPF-XHADFYDMSA-N	-1	0	413.409	1.650	50	30		HDEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1=O	ZINC000100530605	527110453	/nfs/dbraw/zinc/11/04/53/527110453.db2.gz	AKKSTSKFCMTWIH-XMHGGMMESA-N	-1	0	413.375	1.761	50	30		HDEARM
COC(=O)c1ccccc1NC(=O)C[C@H]1N=C(NN=Cc2ccc(F)cc2)N=C1[O-]	ZINC000071284218	558765527	/nfs/dbraw/zinc/76/55/27/558765527.db2.gz	RZFDMGDTIRKEIZ-CNPYVQQSSA-N	-1	0	411.393	1.419	50	30		HDEARM
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000102563009	559151133	/nfs/dbraw/zinc/15/11/33/559151133.db2.gz	WMIJSAGZOZZEFK-KPCOEVGBSA-N	-1	0	404.375	1.565	50	30		HDEARM
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000017299956	560707447	/nfs/dbraw/zinc/70/74/47/560707447.db2.gz	OQKJJYOQYXLZPM-IZZDOVSWSA-N	-1	0	411.208	2.000	50	30		HDEARM
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000100937684	560763406	/nfs/dbraw/zinc/76/34/06/560763406.db2.gz	NGLWBPGZSCMPHT-CAJFYDCNSA-N	-1	0	412.489	1.552	50	30		HDEARM
O=C([O-])[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N21	ZINC000003809801	560892072	/nfs/dbraw/zinc/89/20/72/560892072.db2.gz	LVRLSYPNFFBYCZ-VGWMRTNUSA-N	-1	0	408.545	1.941	50	30	investigational	HDEARM
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C(=O)[O-])cc1	ZINC000004291650	568959716	/nfs/dbraw/zinc/95/97/16/568959716.db2.gz	YKYDJLAXCCLYGD-HNNXBMFYSA-N	-1	0	409.442	1.983	50	30		HDEARM
COc1ccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000006658559	569083427	/nfs/dbraw/zinc/08/34/27/569083427.db2.gz	MOCAGCLXZQXHKP-LKXWOGMASA-N	-1	0	412.489	1.157	50	30		HDEARM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000252462386	569286877	/nfs/dbraw/zinc/28/68/77/569286877.db2.gz	RXMFMKHTMWSNBI-UHFFFAOYSA-N	-1	0	422.536	1.481	50	30		HDEARM
Nc1nnnn1/N=C/c1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1	ZINC000009763718	571284773	/nfs/dbraw/zinc/28/47/73/571284773.db2.gz	XWIFPPWHXULQSR-GIJQJNRQSA-N	-1	0	416.448	1.655	50	30		HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000008555771	518424383	/nfs/dbraw/zinc/42/43/83/518424383.db2.gz	DOEPLKHAOBWGLS-YQTDRKPDSA-N	-1	0	410.473	1.355	50	30		HDEARM
COc1ccccc1CN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000013556879	558540372	/nfs/dbraw/zinc/54/03/72/558540372.db2.gz	NRDJKVXKBQPVOZ-RECGACTCSA-N	-1	0	412.489	1.157	50	30		HDEARM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O	ZINC000013943124	558605173	/nfs/dbraw/zinc/60/51/73/558605173.db2.gz	VRYXAIHNIVNOPB-RGEXLXHISA-N	-1	0	413.375	1.761	50	30		HDEARM
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000017082817	558815129	/nfs/dbraw/zinc/81/51/29/558815129.db2.gz	WMIJSAGZOZZEFK-FFIJEWMLSA-N	-1	0	404.375	1.565	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000005205767	560539348	/nfs/dbraw/zinc/53/93/48/560539348.db2.gz	URKQCMABCFNQNR-SGOHWPKCSA-N	-1	0	414.480	1.678	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000005205765	560539357	/nfs/dbraw/zinc/53/93/57/560539357.db2.gz	URKQCMABCFNQNR-BAEHRGANSA-N	-1	0	414.480	1.678	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000005322620	560568567	/nfs/dbraw/zinc/56/85/67/560568567.db2.gz	HICATRTYXXTLFH-BFESSNOMSA-N	-1	0	400.453	1.288	50	30		HDEARM
Cc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000101318126	560791634	/nfs/dbraw/zinc/79/16/34/560791634.db2.gz	ZDMBMAQWDXCZAD-AUVQNDJMSA-N	-1	0	412.489	1.006	50	30		HDEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3c(F)cccc3F)C([O-])=N2)cc1	ZINC000071288237	569252342	/nfs/dbraw/zinc/25/23/42/569252342.db2.gz	NSUTWADOAUJWHE-GTQIFZCBSA-N	-1	0	401.373	1.780	50	30		HDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](C)O)C1=O)O2	ZINC000253409793	569366361	/nfs/dbraw/zinc/36/63/61/569366361.db2.gz	MKWRJUDSHLVUAW-GXAKBHBNSA-N	-1	0	401.415	1.539	50	30	biogenic	HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009240753	571240759	/nfs/dbraw/zinc/24/07/59/571240759.db2.gz	ZKZHDSBLWYBIHH-NOJWBWKLSA-N	-1	0	424.500	1.746	50	30		HDEARM
COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2ccc(F)c(F)c2)C([O-])=N1	ZINC000071281926	524324639	/nfs/dbraw/zinc/32/46/39/524324639.db2.gz	HDRRPQTUYQSJAU-WPZNHYQYSA-N	-1	0	401.373	1.780	50	30		HDEARM
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(C#N)c1	ZINC000011906433	559266737	/nfs/dbraw/zinc/26/67/37/559266737.db2.gz	SXRJTESNXHEOQA-UHFFFAOYSA-N	-1	0	421.456	1.434	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000005486225	560597042	/nfs/dbraw/zinc/59/70/42/560597042.db2.gz	JSHANEVQVKNTMY-IKZORZIJSA-N	-1	0	410.473	1.355	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101767416	560799896	/nfs/dbraw/zinc/79/98/96/560799896.db2.gz	CAQUNYJYSMLJTO-CYBMUJFWSA-N	-1	0	416.434	1.235	50	30		HDEARM
N#Cc1cccc([N-]S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)c1	ZINC000085808851	568442462	/nfs/dbraw/zinc/44/24/62/568442462.db2.gz	MGQZBVBJLAUDDD-UHFFFAOYSA-N	-1	0	412.431	1.973	50	30		HDEARM
NC(=O)NCCC[C@@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)[O-]	ZINC000002867347	568509221	/nfs/dbraw/zinc/50/92/21/568509221.db2.gz	AGBIWZMFBISIKO-QGZVFWFLSA-N	-1	0	401.463	1.365	50	30		HDEARM
NC(=O)NCCC[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)C(=O)[O-]	ZINC000002867346	568509269	/nfs/dbraw/zinc/50/92/69/568509269.db2.gz	AGBIWZMFBISIKO-KRWDZBQOSA-N	-1	0	401.463	1.365	50	30		HDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](C)CO)C1=O)O2	ZINC000263584869	568878275	/nfs/dbraw/zinc/87/82/75/568878275.db2.gz	BRVZONRXRINYIX-XDWPYRDQSA-N	-1	0	401.415	1.539	50	30	biogenic	HDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCO)C1=O)O2	ZINC000253407044	569366149	/nfs/dbraw/zinc/36/61/49/569366149.db2.gz	JMPDRRXDKWDBFQ-OQHXPNFOSA-N	-1	0	401.415	1.541	50	30	biogenic	HDEARM
O=C1[N-]C(=O)C(=NNc2c(Br)cc(Cl)cc2Br)C(=O)N1	ZINC000001094076	527048974	/nfs/dbraw/zinc/04/89/74/527048974.db2.gz	BEIHXLQUOSAGKX-UHFFFAOYSA-N	-1	0	424.436	1.999	50	30		HDEARM
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000013574782	558543175	/nfs/dbraw/zinc/54/31/75/558543175.db2.gz	AICFASHDVRGEEW-CYVLTUHYSA-N	-1	0	402.392	1.433	50	30		HDEARM
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000004486157	558603779	/nfs/dbraw/zinc/60/37/79/558603779.db2.gz	NGLWBPGZSCMPHT-RECGACTCSA-N	-1	0	412.489	1.552	50	30		HDEARM
N#Cc1ccccc1NC(=O)C([O-])=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	ZINC000104162251	559158679	/nfs/dbraw/zinc/15/86/79/559158679.db2.gz	PAZSTULZOSEHLE-INIZCTEOSA-N	-1	0	406.314	1.935	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000005307502	560563625	/nfs/dbraw/zinc/56/36/25/560563625.db2.gz	YXXXZIUCEFYEBK-GXWWUJSJSA-N	-1	0	402.881	1.806	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000005322627	560568572	/nfs/dbraw/zinc/56/85/72/560568572.db2.gz	HICATRTYXXTLFH-VLCBPTRESA-N	-1	0	400.453	1.288	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O	ZINC000101764806	560801076	/nfs/dbraw/zinc/80/10/76/560801076.db2.gz	FAMURWCYSHGVFF-HNNXBMFYSA-N	-1	0	412.446	1.915	50	30		HDEARM
COc1ccc([C@@H](CC(=O)NCC#N)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000263585677	568878666	/nfs/dbraw/zinc/87/86/66/568878666.db2.gz	LHKQMDXSZOAVHX-CYBMUJFWSA-N	-1	0	402.403	1.841	50	30	biogenic	HDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCC(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000004087767	568941066	/nfs/dbraw/zinc/94/10/66/568941066.db2.gz	OKHIJCOAXRAONC-WSVATBPTSA-N	-1	0	413.382	1.900	50	30	biogenic	HDEARM
O=C([N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(N2CCNC2=O)cc1	ZINC000079109689	569428008	/nfs/dbraw/zinc/42/80/08/569428008.db2.gz	MLNUYPREYHANFG-UHFFFAOYSA-N	-1	0	404.404	1.959	50	30		HDEARM
C=CCn1c([O-])c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000009356207	571251090	/nfs/dbraw/zinc/25/10/90/571251090.db2.gz	MKXDXZABKLPPMM-ZDUSSCGKSA-N	-1	0	422.397	1.162	50	30		HDEARM
Cc1oc(C)c(S(=O)(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c1C(=O)[O-]	ZINC000486049065	571304239	/nfs/dbraw/zinc/30/42/39/571304239.db2.gz	YEJIPYFLUOFOAO-HNNXBMFYSA-N	-1	0	417.443	1.546	50	30		HDEARM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000012413011	520887147	/nfs/dbraw/zinc/88/71/47/520887147.db2.gz	RXMFMKHTMWSNBI-HKWRFOASSA-N	-1	0	422.536	1.481	50	30		HDEARM
CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000006882730	557728686	/nfs/dbraw/zinc/72/86/86/557728686.db2.gz	FTDCZFJSCZHUMM-AWEZNQCLSA-N	-1	0	408.455	1.986	50	30		HDEARM
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(Br)c1OC	ZINC000012467065	558420786	/nfs/dbraw/zinc/42/07/86/558420786.db2.gz	VGLFMKCOXVRLHC-WTSVEOLSSA-N	-1	0	416.253	1.863	50	30		HDEARM
COc1cccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000005323298	560568791	/nfs/dbraw/zinc/56/87/91/560568791.db2.gz	OGQINTPIGCDVSF-YQTDRKPDSA-N	-1	0	412.489	1.157	50	30		HDEARM
COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCc2[n-]c(=O)c(C#N)cc2C1	ZINC000225683720	568778839	/nfs/dbraw/zinc/77/88/39/568778839.db2.gz	YOYLDNLWSWTTDC-UHFFFAOYSA-N	-1	0	402.410	1.605	50	30		HDEARM
C=CCN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2ccccc21	ZINC000005830515	568824723	/nfs/dbraw/zinc/82/47/23/568824723.db2.gz	UZSKYOZQYNSWPF-SEYXRHQNSA-N	-1	0	410.498	1.678	50	30		HDEARM
N#CCCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(-c2ccc(Br)cc2)n1	ZINC000003188083	568860469	/nfs/dbraw/zinc/86/04/69/568860469.db2.gz	GFQFQWMAJAZTCE-UHFFFAOYSA-N	-1	0	414.219	1.976	50	30		HDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)CO)C1=O)O2	ZINC000263584868	568878374	/nfs/dbraw/zinc/87/83/74/568878374.db2.gz	BRVZONRXRINYIX-GXAKBHBNSA-N	-1	0	401.415	1.539	50	30	biogenic	HDEARM
C[C@@H](Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1cncc(Br)c1	ZINC000065566191	569234352	/nfs/dbraw/zinc/23/43/52/569234352.db2.gz	ITEGTNMHCYTJSJ-SNVBAGLBSA-N	-1	0	410.249	1.988	50	30		HDEARM
COc1ccc(Cl)cc1NC(=O)C[C@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-]	ZINC000071284842	569252036	/nfs/dbraw/zinc/25/20/36/569252036.db2.gz	NFWWNFPRXKEERA-SBUZPKSBSA-N	-1	0	415.837	1.861	50	30		HDEARM
O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1[O-]	ZINC000014920265	527384526	/nfs/dbraw/zinc/38/45/26/527384526.db2.gz	TUXQJCBHQRLPGA-XDHOZWIPSA-N	-1	0	414.426	1.368	50	30		HDEARM
N#Cc1ccccc1NC(=O)C([O-])=C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	ZINC000104162248	559158589	/nfs/dbraw/zinc/15/85/89/559158589.db2.gz	PAZSTULZOSEHLE-MRXNPFEDSA-N	-1	0	406.314	1.935	50	30		HDEARM
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1C#N	ZINC000011906431	559266708	/nfs/dbraw/zinc/26/67/08/559266708.db2.gz	LMFVBHCUVBDAKL-UHFFFAOYSA-N	-1	0	421.456	1.434	50	30		HDEARM
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1C#N	ZINC000011906422	559266749	/nfs/dbraw/zinc/26/67/49/559266749.db2.gz	LGCJMQUCCNKWNT-UHFFFAOYSA-N	-1	0	405.457	1.734	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000005307822	560563654	/nfs/dbraw/zinc/56/36/54/560563654.db2.gz	NZDGXLZOCFCUAQ-BFESSNOMSA-N	-1	0	416.908	1.802	50	30		HDEARM
O=C([O-])COc1ccccc1[C@@H]1C2=C(Nc3[nH]c(=O)[nH]c(=O)c31)c1ccccc1C2=O	ZINC000018201114	560783240	/nfs/dbraw/zinc/78/32/40/560783240.db2.gz	UEQCDDUJVGNLSI-OAHLLOKOSA-N	-1	0	417.377	1.692	50	30		HDEARM
COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3cc([N+](=O)[O-])ccc3OC)c2=O)cc1	ZINC000101649370	569014945	/nfs/dbraw/zinc/01/49/45/569014945.db2.gz	BTGOFSUBPSHWBW-KEBDBYFISA-N	-1	0	412.358	1.907	50	30		HDEARM
COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2c(F)cccc2F)C([O-])=N1	ZINC000071284702	569252101	/nfs/dbraw/zinc/25/21/01/569252101.db2.gz	CQPAIAYTBKJLRE-KHAGQWAKSA-N	-1	0	401.373	1.780	50	30		HDEARM
CON(C)S(=O)(=O)c1cccc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1	ZINC000009254069	571243089	/nfs/dbraw/zinc/24/30/89/571243089.db2.gz	XXAJMRBVYDIRTR-CQSZACIVSA-N	-1	0	423.472	1.667	50	30		HDEARM
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000009450387	571259943	/nfs/dbraw/zinc/25/99/43/571259943.db2.gz	NPYNBYHBAPTNEN-GHBQHLJCSA-N	-1	0	418.880	1.043	50	30		HDEARM
COc1ccccc1CN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000009488496	571262529	/nfs/dbraw/zinc/26/25/29/571262529.db2.gz	NRDJKVXKBQPVOZ-ADOJXBPXSA-N	-1	0	412.489	1.157	50	30		HDEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3cccc(F)c3)C([O-])=N2)cc1OC	ZINC000071279116	523444476	/nfs/dbraw/zinc/44/44/76/523444476.db2.gz	AAQAKKYNIQCCMB-XHADFYDMSA-N	-1	0	413.409	1.650	50	30		HDEARM
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000017082816	558815097	/nfs/dbraw/zinc/81/50/97/558815097.db2.gz	WMIJSAGZOZZEFK-FLBPPNCPSA-N	-1	0	404.375	1.565	50	30		HDEARM
COc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000005201222	560537324	/nfs/dbraw/zinc/53/73/24/560537324.db2.gz	XQGWVCXBGDYSHD-LKXWOGMASA-N	-1	0	412.489	1.552	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000005307500	560563660	/nfs/dbraw/zinc/56/36/60/560563660.db2.gz	YXXXZIUCEFYEBK-XURMGJQESA-N	-1	0	402.881	1.806	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000005397302	560581303	/nfs/dbraw/zinc/58/13/03/560581303.db2.gz	BGFZWJUQGDMKOI-BFESSNOMSA-N	-1	0	416.908	1.802	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	ZINC000005516506	560604380	/nfs/dbraw/zinc/60/43/80/560604380.db2.gz	QNFYXRRFLQICJI-GXWWUJSJSA-N	-1	0	402.881	1.806	50	30		HDEARM
N#Cc1cccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000005602360	560629164	/nfs/dbraw/zinc/62/91/64/560629164.db2.gz	ZOXXXTPDTAAJQK-UHFFFAOYSA-N	-1	0	407.473	1.380	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O	ZINC000101456419	560795453	/nfs/dbraw/zinc/79/54/53/560795453.db2.gz	UDTLMTZPRGAFGK-HNNXBMFYSA-N	-1	0	414.418	1.143	50	30		HDEARM
O=C([O-])[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000221543841	568510020	/nfs/dbraw/zinc/51/00/20/568510020.db2.gz	BFMFFUUIJDKFMW-CKEIUWERSA-N	-1	0	402.362	1.182	50	30		HDEARM
C=CCN1C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C(=O)NC1=S	ZINC000002385514	569391843	/nfs/dbraw/zinc/39/18/43/569391843.db2.gz	DLIDSTZNVVYSBJ-WSYSLRRZSA-N	-1	0	412.471	1.155	50	30		HDEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000009448404	571259717	/nfs/dbraw/zinc/25/97/17/571259717.db2.gz	JHNDVJPXASKRQW-FPYSRQLISA-N	-1	0	414.306	1.964	50	30		HDEARM
COc1ccccc1CN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000009488499	524444307	/nfs/dbraw/zinc/44/43/07/524444307.db2.gz	NRDJKVXKBQPVOZ-CAJFYDCNSA-N	-1	0	412.489	1.157	50	30		HDEARM
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000009450388	527613683	/nfs/dbraw/zinc/61/36/83/527613683.db2.gz	NPYNBYHBAPTNEN-XURMGJQESA-N	-1	0	418.880	1.043	50	30		HDEARM
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000004486158	558603762	/nfs/dbraw/zinc/60/37/62/558603762.db2.gz	NGLWBPGZSCMPHT-HDUPFGTDSA-N	-1	0	412.489	1.552	50	30		HDEARM
Cc1c(NN=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100672701	559252647	/nfs/dbraw/zinc/25/26/47/559252647.db2.gz	CWCKGKCVPOGAFR-ULJHMMPZSA-N	-1	0	418.413	1.535	50	30		HDEARM
C=CCN1C(=O)[N-]C(=O)C(=C(C)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020324513	568599124	/nfs/dbraw/zinc/59/91/24/568599124.db2.gz	PCIUQNHZBASMES-BQGMYUGNSA-N	-1	0	410.430	1.380	50	30		HDEARM
Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)[N-]c3cc(C(C)(C)C)sc3C#N)cnc21	ZINC000095466287	568624004	/nfs/dbraw/zinc/62/40/04/568624004.db2.gz	RKOVPVDJEKZZML-UHFFFAOYSA-N	-1	0	419.488	1.653	50	30		HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009124724	571225924	/nfs/dbraw/zinc/22/59/24/571225924.db2.gz	DOEPLKHAOBWGLS-LKXWOGMASA-N	-1	0	410.473	1.355	50	30		HDEARM
CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)c1	ZINC000040145340	518458313	/nfs/dbraw/zinc/45/83/13/518458313.db2.gz	WHQKNSAFUZTNEK-QGZVFWFLSA-N	-1	0	414.443	1.655	50	30		HDEARM
O=C(C[C@@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1ccc2c(c1)OCO2	ZINC000072402050	527139579	/nfs/dbraw/zinc/13/95/79/527139579.db2.gz	RMNWRHNBLLTRRO-SLSPDHCBSA-N	-1	0	413.821	1.875	50	30		HDEARM
Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)[O-])cc1	ZINC000003646260	557496189	/nfs/dbraw/zinc/49/61/89/557496189.db2.gz	XLKNPAGEJYZBDW-AWEZNQCLSA-N	-1	0	401.378	1.937	50	30		HDEARM
O=c1cc(N=Cc2coc3cc(I)ccc3c2=O)[nH]c(=O)[nH]1	ZINC000100419277	559199348	/nfs/dbraw/zinc/19/93/48/559199348.db2.gz	MNCVNAQRPAQDGP-FZSIALSZSA-N	-1	0	409.139	1.525	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000005205771	560539332	/nfs/dbraw/zinc/53/93/32/560539332.db2.gz	URKQCMABCFNQNR-NFPAXOPASA-N	-1	0	414.480	1.678	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	ZINC000005377721	560575044	/nfs/dbraw/zinc/57/50/44/560575044.db2.gz	NPMISSOGPDLTON-YHCMSDNUSA-N	-1	0	400.453	1.682	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000005487970	560597533	/nfs/dbraw/zinc/59/75/33/560597533.db2.gz	KQNZITBDPAUWAA-PSEQUABUSA-N	-1	0	410.517	1.581	50	30		HDEARM
COc1ccc(C)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000005489646	560597997	/nfs/dbraw/zinc/59/79/97/560597997.db2.gz	IRLJJDBCLKVADP-RECGACTCSA-N	-1	0	412.489	1.470	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101455762	560795204	/nfs/dbraw/zinc/79/52/04/560795204.db2.gz	ONLZAZSGSWGCJX-AWEZNQCLSA-N	-1	0	414.418	1.143	50	30		HDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)C(N)=O)C1=O)O2	ZINC000263586245	568878786	/nfs/dbraw/zinc/87/87/86/568878786.db2.gz	RQQZUURROCFJTM-MGAQWCLASA-N	-1	0	414.414	1.032	50	30	biogenic	HDEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000009580133	571270407	/nfs/dbraw/zinc/27/04/07/571270407.db2.gz	ZEJOZMGFQYMJCG-PDXPXHEVSA-N	-1	0	414.306	1.964	50	30		HDEARM
CCOC(=O)c1cccc(N=Nc2c(=O)n(CCO)[n-]c2-c2ccc(OC)cc2)c1	ZINC000012346178	521535585	/nfs/dbraw/zinc/53/55/85/521535585.db2.gz	KAQLVULHSKDGSY-FCDQGJHFSA-N	-1	0	410.430	1.879	50	30		HDEARM
O=C(C[C@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1ccc2c(c1)OCO2	ZINC000072402049	527182409	/nfs/dbraw/zinc/18/24/09/527182409.db2.gz	RMNWRHNBLLTRRO-SCDDIDHTSA-N	-1	0	413.821	1.875	50	30		HDEARM
COC(=O)c1ccccc1CS(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1	ZINC000001532062	557271405	/nfs/dbraw/zinc/27/14/05/557271405.db2.gz	XMQFTWRPUQYINF-UHFFFAOYSA-N	-1	0	410.408	1.136	50	30	in-vitro	HDEARM
CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3nccc(C)n3)C2=O)cc1	ZINC000001843108	557291769	/nfs/dbraw/zinc/29/17/69/557291769.db2.gz	ADXDVENNOXZLDO-AWEZNQCLSA-N	-1	0	420.472	1.874	50	30		HDEARM
COc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000005201216	560537309	/nfs/dbraw/zinc/53/73/09/560537309.db2.gz	XQGWVCXBGDYSHD-YQTDRKPDSA-N	-1	0	412.489	1.552	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000005397305	560581301	/nfs/dbraw/zinc/58/13/01/560581301.db2.gz	BGFZWJUQGDMKOI-VHLXVWNNSA-N	-1	0	416.908	1.802	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000005486213	560597035	/nfs/dbraw/zinc/59/70/35/560597035.db2.gz	JSHANEVQVKNTMY-YQTDRKPDSA-N	-1	0	410.473	1.355	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	ZINC000005487965	560597491	/nfs/dbraw/zinc/59/74/91/560597491.db2.gz	KQNZITBDPAUWAA-FXDIGPMBSA-N	-1	0	410.517	1.581	50	30		HDEARM
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)[O-])ccc3C2=O)c1	ZINC000004088879	568941421	/nfs/dbraw/zinc/94/14/21/568941421.db2.gz	MQAZBFQBSCFAJI-PKXKBNNOSA-N	-1	0	413.382	1.252	50	30	biogenic	HDEARM
C#CCOc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1OCC	ZINC000013895579	569001108	/nfs/dbraw/zinc/00/11/08/569001108.db2.gz	OWCPRYODJLBMFH-YRNVUSSQSA-N	-1	0	412.183	1.882	50	30		HDEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3ccc(F)cc3)C([O-])=N2)cc1OC	ZINC000071282876	569252591	/nfs/dbraw/zinc/25/25/91/569252591.db2.gz	ZSJHBQCJVMUIPF-URMYYVDKSA-N	-1	0	413.409	1.650	50	30		HDEARM
Nc1nonc1C(=N[O-])N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000252636123	569317246	/nfs/dbraw/zinc/31/72/46/569317246.db2.gz	XERGBXJUBPXJCD-UHFFFAOYSA-N	-1	0	401.305	1.537	50	30		HDEARM
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000002134143	557317014	/nfs/dbraw/zinc/31/70/14/557317014.db2.gz	REQKGKIXYHKQCJ-PXLXIMEGSA-N	-1	0	402.436	1.749	50	30		HDEARM
COC(=O)c1ccccc1NC(=O)C[C@@H]1N=C(NN=Cc2ccc(F)cc2)N=C1[O-]	ZINC000071284219	558765563	/nfs/dbraw/zinc/76/55/63/558765563.db2.gz	RZFDMGDTIRKEIZ-RSFOSLOZSA-N	-1	0	411.393	1.419	50	30		HDEARM
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000011906434	559266715	/nfs/dbraw/zinc/26/67/15/559266715.db2.gz	CYVIOJLRUWUCMC-UHFFFAOYSA-N	-1	0	421.456	1.434	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	ZINC000005377717	560575005	/nfs/dbraw/zinc/57/50/05/560575005.db2.gz	NPMISSOGPDLTON-BFESSNOMSA-N	-1	0	400.453	1.682	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	ZINC000005516503	560604414	/nfs/dbraw/zinc/60/44/14/560604414.db2.gz	QNFYXRRFLQICJI-ZSPRGJAKSA-N	-1	0	402.881	1.806	50	30		HDEARM
COc1ccc([C@H](CC(=O)NCC#N)c2c([O-])cc(C)oc2=O)c(OC)c1OC	ZINC000263585678	568878744	/nfs/dbraw/zinc/87/87/44/568878744.db2.gz	LHKQMDXSZOAVHX-ZDUSSCGKSA-N	-1	0	402.403	1.841	50	30	biogenic	HDEARM
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C(=O)[O-])cc1	ZINC000004291651	568959811	/nfs/dbraw/zinc/95/98/11/568959811.db2.gz	YKYDJLAXCCLYGD-OAHLLOKOSA-N	-1	0	409.442	1.983	50	30		HDEARM
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000252462276	569286794	/nfs/dbraw/zinc/28/67/94/569286794.db2.gz	REQKGKIXYHKQCJ-UHFFFAOYSA-N	-1	0	402.436	1.749	50	30		HDEARM
COc1cc(Br)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1OC	ZINC000033499114	522020988	/nfs/dbraw/zinc/02/09/88/522020988.db2.gz	SNLYWTGNJQVMDG-MTTUFYGSSA-N	-1	0	416.253	1.863	50	30		HDEARM
COc1cc(Br)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1OC	ZINC000033499112	522022695	/nfs/dbraw/zinc/02/26/95/522022695.db2.gz	SNLYWTGNJQVMDG-OHUUDMDPSA-N	-1	0	416.253	1.863	50	30		HDEARM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000004487895	558601131	/nfs/dbraw/zinc/60/11/31/558601131.db2.gz	SXPLRLCLXHLMEQ-HNNXBMFYSA-N	-1	0	411.414	1.727	50	30		HDEARM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(I)cc1C	ZINC000005442459	560587765	/nfs/dbraw/zinc/58/77/65/560587765.db2.gz	ORSCTFRUJZPQPU-YBEGLDIGSA-N	-1	0	401.233	1.829	50	30		HDEARM
O=C([O-])COc1ccccc1[C@H]1C2=C(Nc3[nH]c(=O)[nH]c(=O)c31)c1ccccc1C2=O	ZINC000018201113	560783146	/nfs/dbraw/zinc/78/31/46/560783146.db2.gz	UEQCDDUJVGNLSI-HNNXBMFYSA-N	-1	0	417.377	1.692	50	30		HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009240750	571240693	/nfs/dbraw/zinc/24/06/93/571240693.db2.gz	ZKZHDSBLWYBIHH-FXDIGPMBSA-N	-1	0	424.500	1.746	50	30		HDEARM
CCOC(=O)c1ccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3)N=C2[O-])cc1	ZINC000061721528	521501133	/nfs/dbraw/zinc/50/11/33/521501133.db2.gz	VEFOPZKGHCPGSF-RIWZNOJBSA-N	-1	0	407.430	1.670	50	30		HDEARM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(CCC#N)CC1)cn2CCC(=O)[O-]	ZINC000036358284	525604512	/nfs/dbraw/zinc/60/45/12/525604512.db2.gz	GIGFKADCGLZWQI-FQEVSTJZSA-N	-1	0	414.462	1.782	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000013557332	558540357	/nfs/dbraw/zinc/54/03/57/558540357.db2.gz	SXFLGAJDTFDFCV-NFPAXOPASA-N	-1	0	414.480	1.330	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000005377040	560574867	/nfs/dbraw/zinc/57/48/67/560574867.db2.gz	ZWXWUBFLSCXHKZ-YHCMSDNUSA-N	-1	0	400.453	1.682	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000005397318	560581283	/nfs/dbraw/zinc/58/12/83/560581283.db2.gz	BGFZWJUQGDMKOI-VLCBPTRESA-N	-1	0	416.908	1.802	50	30		HDEARM
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000005390591	560581970	/nfs/dbraw/zinc/58/19/70/560581970.db2.gz	LEAQTUSPOBBPEO-PSEQUABUSA-N	-1	0	410.517	1.847	50	30		HDEARM
COc1ccc(C)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000005489642	560597875	/nfs/dbraw/zinc/59/78/75/560597875.db2.gz	IRLJJDBCLKVADP-CAJFYDCNSA-N	-1	0	412.489	1.470	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000005516039	560604120	/nfs/dbraw/zinc/60/41/20/560604120.db2.gz	FRHIXSCNKRWPKW-BFESSNOMSA-N	-1	0	400.453	1.682	50	30		HDEARM
C=CCN1C(=O)[N-]C(=O)C(=C(C)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020324507	568599230	/nfs/dbraw/zinc/59/92/30/568599230.db2.gz	PCIUQNHZBASMES-WISAJEAXSA-N	-1	0	410.430	1.380	50	30		HDEARM
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)CC#N)cc1	ZINC000225606541	568656354	/nfs/dbraw/zinc/65/63/54/568656354.db2.gz	DDFNNLWSOODFTE-UHFFFAOYSA-N	-1	0	411.417	1.701	50	30		HDEARM
C=CCN1C(=O)[N-]C(=O)C(=C2C[C@H](c3ccc(OC)c(OC)c3)N(C(C)=O)N2)C1=O	ZINC000017028717	569016958	/nfs/dbraw/zinc/01/69/58/569016958.db2.gz	HVBBUFILXKLVGJ-CPZHOGDASA-N	-1	0	414.418	1.861	50	30		HDEARM
COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2ccc(F)cc2C#N)C([O-])=N1	ZINC000071284978	569252216	/nfs/dbraw/zinc/25/22/16/569252216.db2.gz	YLZVXBJAWVCQCT-IMQYADFFSA-N	-1	0	408.393	1.513	50	30		HDEARM
C=CCN1C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C(=O)NC1=S	ZINC000002385519	569391811	/nfs/dbraw/zinc/39/18/11/569391811.db2.gz	DLIDSTZNVVYSBJ-UKYUDJEDSA-N	-1	0	412.471	1.155	50	30		HDEARM
C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-]	ZINC000008488761	571055893	/nfs/dbraw/zinc/05/58/93/571055893.db2.gz	ZARAXMQQYGOQGM-ITBPYLDQSA-N	-1	0	411.366	2.000	50	30	biogenic	HDEARM
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000009450390	571259926	/nfs/dbraw/zinc/25/99/26/571259926.db2.gz	NPYNBYHBAPTNEN-GXWWUJSJSA-N	-1	0	418.880	1.043	50	30		HDEARM
C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c1	ZINC000058079962	518360479	/nfs/dbraw/zinc/36/04/79/518360479.db2.gz	ZQQMDHNXYHXKGH-UHFFFAOYSA-N	-1	0	402.428	1.316	50	30		HDEARM
C=CCNC(=S)N1CCN(c2ncc3c(=O)c(C(=O)[O-])cn(CC)c3n2)CC1	ZINC000008828723	534520322	/nfs/dbraw/zinc/52/03/22/534520322.db2.gz	RELABGYBHQSLNE-UHFFFAOYSA-N	-1	0	402.480	1.103	50	30		HDEARM
Nc1nonc1/C(=N\[O-])N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000013940800	558604427	/nfs/dbraw/zinc/60/44/27/558604427.db2.gz	XERGBXJUBPXJCD-CPNJWEJPSA-N	-1	0	401.305	1.537	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	ZINC000005490205	560598103	/nfs/dbraw/zinc/59/81/03/560598103.db2.gz	ZPDDKTAKLGEGJV-XURMGJQESA-N	-1	0	402.881	1.806	50	30		HDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCCO)C1=O)O2	ZINC000253407046	569366065	/nfs/dbraw/zinc/36/60/65/569366065.db2.gz	JMPDRRXDKWDBFQ-PAGBRTJLSA-N	-1	0	401.415	1.541	50	30	biogenic	HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000009383202	571254086	/nfs/dbraw/zinc/25/40/86/571254086.db2.gz	ISHJBMAYGMMJFR-KCSHYBADSA-N	-1	0	420.871	1.945	50	30		HDEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000009450523	571259902	/nfs/dbraw/zinc/25/99/02/571259902.db2.gz	ZEJOZMGFQYMJCG-QPEQGOCJSA-N	-1	0	414.306	1.964	50	30		HDEARM
C=CCCOc1ccc(-c2nnc(CCC(=O)NCCOC)c(=O)[n-]2)cc1OC	ZINC000034767455	518709203	/nfs/dbraw/zinc/70/92/03/518709203.db2.gz	UNYHDACPBGATBA-UHFFFAOYSA-N	-1	0	402.451	1.903	50	30		HDEARM
C=CCOc1ccc(-c2nnc(CCC(=O)NCCCOC)c(=O)[n-]2)cc1OC	ZINC000034766214	519008593	/nfs/dbraw/zinc/00/85/93/519008593.db2.gz	TVEITJLSEVEUGG-UHFFFAOYSA-N	-1	0	402.451	1.903	50	30		HDEARM
O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1	ZINC000027472521	527369672	/nfs/dbraw/zinc/36/96/72/527369672.db2.gz	AFQPESFQGCMCJN-XDHOZWIPSA-N	-1	0	414.426	1.368	50	30		HDEARM
C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OCC)c2)C(=O)NC1=S	ZINC000002895345	557770392	/nfs/dbraw/zinc/77/03/92/557770392.db2.gz	VRGCLWPDBPBRMM-GJSJWPQCSA-N	-1	0	404.444	1.750	50	30		HDEARM
COc1cc(OC)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1Br	ZINC000009319235	557836439	/nfs/dbraw/zinc/83/64/39/557836439.db2.gz	QMDSPBQCRSRRAN-OHUUDMDPSA-N	-1	0	416.253	1.863	50	30		HDEARM
COc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000005201220	560537329	/nfs/dbraw/zinc/53/73/29/560537329.db2.gz	XQGWVCXBGDYSHD-NERIXLHVSA-N	-1	0	412.489	1.552	50	30		HDEARM
Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000005204089	560538501	/nfs/dbraw/zinc/53/85/01/560538501.db2.gz	JZZVYCZPXDJGGC-YHCMSDNUSA-N	-1	0	400.453	1.600	50	30		HDEARM
COc1cccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000005323300	560568782	/nfs/dbraw/zinc/56/87/82/560568782.db2.gz	OGQINTPIGCDVSF-IKZORZIJSA-N	-1	0	412.489	1.157	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	ZINC000005516505	560604397	/nfs/dbraw/zinc/60/43/97/560604397.db2.gz	QNFYXRRFLQICJI-XURMGJQESA-N	-1	0	402.881	1.806	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O	ZINC000101455851	560795319	/nfs/dbraw/zinc/79/53/19/560795319.db2.gz	PDKRKDJPRCTBRJ-HNNXBMFYSA-N	-1	0	414.418	1.143	50	30		HDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCC(=O)[O-])ccc3C2=O)cc1OC	ZINC000004085444	568940302	/nfs/dbraw/zinc/94/03/02/568940302.db2.gz	DKXDBNXGENCYHP-LSCVHKIXSA-N	-1	0	413.382	1.900	50	30	biogenic	HDEARM
N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036354403	569147979	/nfs/dbraw/zinc/14/79/79/569147979.db2.gz	LRADTUYVROEDSJ-HXUWFJFHSA-N	-1	0	419.441	1.940	50	30		HDEARM
O=C(C[C@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccccc1OC(F)F	ZINC000071286613	569252247	/nfs/dbraw/zinc/25/22/47/569252247.db2.gz	LJADDZLRYFONOE-HKXVIOCSSA-N	-1	0	417.372	1.800	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000009235872	571240036	/nfs/dbraw/zinc/24/00/36/571240036.db2.gz	XDTGBRSBDMCCIP-FNLIHQSHSA-N	-1	0	418.443	1.821	50	30		HDEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000009450520	571259899	/nfs/dbraw/zinc/25/98/99/571259899.db2.gz	ZEJOZMGFQYMJCG-AMHNQIPVSA-N	-1	0	414.306	1.964	50	30		HDEARM
Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1	ZINC000009466490	571260987	/nfs/dbraw/zinc/26/09/87/571260987.db2.gz	CHBKMDLNYVWRDR-NSHDSACASA-N	-1	0	423.428	1.797	50	30		HDEARM
COc1cc(OC)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1Br	ZINC000009402771	557841379	/nfs/dbraw/zinc/84/13/79/557841379.db2.gz	QMDSPBQCRSRRAN-MTTUFYGSSA-N	-1	0	416.253	1.863	50	30		HDEARM
COc1ccccc1CN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000013556881	558540286	/nfs/dbraw/zinc/54/02/86/558540286.db2.gz	NRDJKVXKBQPVOZ-HDUPFGTDSA-N	-1	0	412.489	1.157	50	30		HDEARM
Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000005204085	560538460	/nfs/dbraw/zinc/53/84/60/560538460.db2.gz	JZZVYCZPXDJGGC-VHLXVWNNSA-N	-1	0	400.453	1.600	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	ZINC000005490202	560598100	/nfs/dbraw/zinc/59/81/00/560598100.db2.gz	ZPDDKTAKLGEGJV-GHBQHLJCSA-N	-1	0	402.881	1.806	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000009235865	571240014	/nfs/dbraw/zinc/24/00/14/571240014.db2.gz	XDTGBRSBDMCCIP-MVWSYIQLSA-N	-1	0	418.443	1.821	50	30		HDEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3ccccc3F)C([O-])=N2)cc1OC	ZINC000071281902	523443998	/nfs/dbraw/zinc/44/39/98/523443998.db2.gz	DGOSJIYOJODRRQ-URMYYVDKSA-N	-1	0	413.409	1.650	50	30		HDEARM
COc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000011907324	524381132	/nfs/dbraw/zinc/38/11/32/524381132.db2.gz	PRWSMYRCUIFQAY-LKXWOGMASA-N	-1	0	412.489	1.552	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000013557338	558540296	/nfs/dbraw/zinc/54/02/96/558540296.db2.gz	SXFLGAJDTFDFCV-BAEHRGANSA-N	-1	0	414.480	1.330	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000005205769	560539340	/nfs/dbraw/zinc/53/93/40/560539340.db2.gz	URKQCMABCFNQNR-ORQRPPJRSA-N	-1	0	414.480	1.678	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000005486241	560597016	/nfs/dbraw/zinc/59/70/16/560597016.db2.gz	JSHANEVQVKNTMY-NERIXLHVSA-N	-1	0	410.473	1.355	50	30		HDEARM
N#Cc1ccc([N-]S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCCC4)o3)c2)cc1	ZINC000085808825	568442440	/nfs/dbraw/zinc/44/24/40/568442440.db2.gz	VHIHHJLIIDYYGM-UHFFFAOYSA-N	-1	0	412.431	1.973	50	30		HDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)[O-])ccc3C2=O)cc1	ZINC000004085608	568940300	/nfs/dbraw/zinc/94/03/00/568940300.db2.gz	XIWFLOOIDHJLOF-PKXKBNNOSA-N	-1	0	413.382	1.252	50	30	biogenic	HDEARM
C[C@H](Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1cncc(Br)c1	ZINC000065566190	569234344	/nfs/dbraw/zinc/23/43/44/569234344.db2.gz	ITEGTNMHCYTJSJ-JTQLQIEISA-N	-1	0	410.249	1.988	50	30		HDEARM
COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2c(F)cccc2F)C([O-])=N1	ZINC000071284701	569252116	/nfs/dbraw/zinc/25/21/16/569252116.db2.gz	CQPAIAYTBKJLRE-GGPGUOJZSA-N	-1	0	401.373	1.780	50	30		HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009124723	571225870	/nfs/dbraw/zinc/22/58/70/571225870.db2.gz	DOEPLKHAOBWGLS-NERIXLHVSA-N	-1	0	410.473	1.355	50	30		HDEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3c(F)cccc3F)C([O-])=N2)cc1	ZINC000071288234	523443818	/nfs/dbraw/zinc/44/38/18/523443818.db2.gz	NSUTWADOAUJWHE-WPZNHYQYSA-N	-1	0	401.373	1.780	50	30		HDEARM
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000004487896	558601154	/nfs/dbraw/zinc/60/11/54/558601154.db2.gz	SXPLRLCLXHLMEQ-OAHLLOKOSA-N	-1	0	411.414	1.727	50	30		HDEARM
N=C(N/N=C/c1cc(Br)cc(Br)c1[O-])c1nonc1N	ZINC000003155828	558780245	/nfs/dbraw/zinc/78/02/45/558780245.db2.gz	HALVZXMZEOEVFM-CRKCGEKBSA-N	-1	0	404.022	1.831	50	30		HDEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc([N+](=O)[O-])c2)c1=O	ZINC000018286493	558835493	/nfs/dbraw/zinc/83/54/93/558835493.db2.gz	DSAGRJAZFZSSCV-XMHGGMMESA-N	-1	0	413.375	1.761	50	30		HDEARM
Cc1oc(C)c(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c1C(=O)[O-]	ZINC000486049066	568278223	/nfs/dbraw/zinc/27/82/23/568278223.db2.gz	YEJIPYFLUOFOAO-OAHLLOKOSA-N	-1	0	417.443	1.546	50	30		HDEARM
O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1ccc2c(c1)OCO2	ZINC000019371180	569124644	/nfs/dbraw/zinc/12/46/44/569124644.db2.gz	FDYHAZMPBGFPFV-MTJSOVHGSA-N	-1	0	424.453	1.847	50	30		HDEARM
COC(=O)CNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000253403934	569365936	/nfs/dbraw/zinc/36/59/36/569365936.db2.gz	HOOJKJQZLZOKPI-PBAKHKOTSA-N	-1	0	415.398	1.331	50	30	biogenic	HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009240752	571240755	/nfs/dbraw/zinc/24/07/55/571240755.db2.gz	ZKZHDSBLWYBIHH-PSEQUABUSA-N	-1	0	424.500	1.746	50	30		HDEARM
CON(C)S(=O)(=O)c1cccc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)c1	ZINC000009254066	571243138	/nfs/dbraw/zinc/24/31/38/571243138.db2.gz	XXAJMRBVYDIRTR-AWEZNQCLSA-N	-1	0	423.472	1.667	50	30		HDEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000009448400	571259760	/nfs/dbraw/zinc/25/97/60/571259760.db2.gz	JHNDVJPXASKRQW-QPEQGOCJSA-N	-1	0	414.306	1.964	50	30		HDEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000009448397	571259766	/nfs/dbraw/zinc/25/97/66/571259766.db2.gz	JHNDVJPXASKRQW-PDXPXHEVSA-N	-1	0	414.306	1.964	50	30		HDEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000009450527	571259924	/nfs/dbraw/zinc/25/99/24/571259924.db2.gz	ZEJOZMGFQYMJCG-FPYSRQLISA-N	-1	0	414.306	1.964	50	30		HDEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	ZINC000009580947	571270513	/nfs/dbraw/zinc/27/05/13/571270513.db2.gz	ZDMBMAQWDXCZAD-YQTDRKPDSA-N	-1	0	412.489	1.006	50	30		HDEARM
C=CCN1C(=O)[N-]C(=O)C(=C(CC)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	ZINC000020292624	518838080	/nfs/dbraw/zinc/83/80/80/518838080.db2.gz	ZKXCXXYTMOLFKN-PQMNFKMDSA-N	-1	0	424.457	1.770	50	30		HDEARM
COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2ccc(F)cc2C#N)C([O-])=N1	ZINC000071284977	524324601	/nfs/dbraw/zinc/32/46/01/524324601.db2.gz	YLZVXBJAWVCQCT-BRUSPLQXSA-N	-1	0	408.393	1.513	50	30		HDEARM
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(Br)c1OC	ZINC000006603395	557709929	/nfs/dbraw/zinc/70/99/29/557709929.db2.gz	VGLFMKCOXVRLHC-JIURPICXSA-N	-1	0	416.253	1.863	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000013557334	558540309	/nfs/dbraw/zinc/54/03/09/558540309.db2.gz	SXFLGAJDTFDFCV-SGOHWPKCSA-N	-1	0	414.480	1.330	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000005377034	560574878	/nfs/dbraw/zinc/57/48/78/560574878.db2.gz	ZWXWUBFLSCXHKZ-BFESSNOMSA-N	-1	0	400.453	1.682	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O	ZINC000101455853	560795377	/nfs/dbraw/zinc/79/53/77/560795377.db2.gz	PDKRKDJPRCTBRJ-OAHLLOKOSA-N	-1	0	414.418	1.143	50	30		HDEARM
O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1[O-]	ZINC000252628924	569311406	/nfs/dbraw/zinc/31/14/06/569311406.db2.gz	TUXQJCBHQRLPGA-UHFFFAOYSA-N	-1	0	414.426	1.368	50	30		HDEARM
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)OC)cc2)C1=O	ZINC000048564202	519849441	/nfs/dbraw/zinc/84/94/41/519849441.db2.gz	UZDRZEOOIXNUTE-UHFFFAOYSA-N	-1	0	409.464	1.757	50	30	in-vitro	HDEARM
C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-]	ZINC000008791291	525119340	/nfs/dbraw/zinc/11/93/40/525119340.db2.gz	ZARAXMQQYGOQGM-KHEAKSIKSA-N	-1	0	411.366	2.000	50	30	biogenic	HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000013557336	558540374	/nfs/dbraw/zinc/54/03/74/558540374.db2.gz	SXFLGAJDTFDFCV-ORQRPPJRSA-N	-1	0	414.480	1.330	50	30		HDEARM
Cc1cc(C)nc(NC([O-])=NS(=O)(=O)Nc2ccc(Br)cn2)n1	ZINC000000754117	558774153	/nfs/dbraw/zinc/77/41/53/558774153.db2.gz	IBZCSWXOBAUOCI-UHFFFAOYSA-N	-1	0	401.246	1.934	50	30		HDEARM
Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000005204098	560538535	/nfs/dbraw/zinc/53/85/35/560538535.db2.gz	JZZVYCZPXDJGGC-VLCBPTRESA-N	-1	0	400.453	1.600	50	30		HDEARM
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000005390592	560581966	/nfs/dbraw/zinc/58/19/66/560581966.db2.gz	LEAQTUSPOBBPEO-NOJWBWKLSA-N	-1	0	410.517	1.847	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	ZINC000005490209	560598092	/nfs/dbraw/zinc/59/80/92/560598092.db2.gz	ZPDDKTAKLGEGJV-GXWWUJSJSA-N	-1	0	402.881	1.806	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101249259	560789582	/nfs/dbraw/zinc/78/95/82/560789582.db2.gz	JJCBBYLBKQSFNG-PSEQUABUSA-N	-1	0	424.500	1.746	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101764789	560801010	/nfs/dbraw/zinc/80/10/10/560801010.db2.gz	FEZSVQVMQMPHDP-ZDUSSCGKSA-N	-1	0	412.402	1.245	50	30		HDEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CCNS(=O)(=O)c2ccccc2)n1	ZINC000006653906	569082728	/nfs/dbraw/zinc/08/27/28/569082728.db2.gz	VDDGJPGLFIVSKD-AWEZNQCLSA-N	-1	0	407.473	1.540	50	30		HDEARM
COc1ccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000006658550	569083401	/nfs/dbraw/zinc/08/34/01/569083401.db2.gz	MOCAGCLXZQXHKP-NERIXLHVSA-N	-1	0	412.489	1.157	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000009293515	571245721	/nfs/dbraw/zinc/24/57/21/571245721.db2.gz	JJCBBYLBKQSFNG-NOJWBWKLSA-N	-1	0	424.500	1.746	50	30		HDEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000009579729	571270295	/nfs/dbraw/zinc/27/02/95/571270295.db2.gz	JHNDVJPXASKRQW-AMHNQIPVSA-N	-1	0	414.306	1.964	50	30		HDEARM
Cc1cc(C)nc(N2C(=O)C[C@@H](C(=O)[O-])N/C2=N\CCc2c[nH]c3ccccc23)n1	ZINC000049601281	558850696	/nfs/dbraw/zinc/85/06/96/558850696.db2.gz	YXNJRZATGSHMFX-KRWDZBQOSA-N	-1	0	406.446	1.953	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000005307826	560563607	/nfs/dbraw/zinc/56/36/07/560563607.db2.gz	NZDGXLZOCFCUAQ-VHLXVWNNSA-N	-1	0	416.908	1.802	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000005322625	560568565	/nfs/dbraw/zinc/56/85/65/560568565.db2.gz	HICATRTYXXTLFH-YHCMSDNUSA-N	-1	0	400.453	1.288	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000005322623	560568577	/nfs/dbraw/zinc/56/85/77/560568577.db2.gz	HICATRTYXXTLFH-VHLXVWNNSA-N	-1	0	400.453	1.288	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000005516042	560604076	/nfs/dbraw/zinc/60/40/76/560604076.db2.gz	FRHIXSCNKRWPKW-VLCBPTRESA-N	-1	0	400.453	1.682	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000006658566	569083436	/nfs/dbraw/zinc/08/34/36/569083436.db2.gz	ZTSBKYPYOTZJOB-ZJVHTTKQSA-N	-1	0	404.416	1.431	50	30		HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000008555772	571080061	/nfs/dbraw/zinc/08/00/61/571080061.db2.gz	DOEPLKHAOBWGLS-IKZORZIJSA-N	-1	0	410.473	1.355	50	30		HDEARM
CC(=O)c1cccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009240754	571240707	/nfs/dbraw/zinc/24/07/07/571240707.db2.gz	ZKZHDSBLWYBIHH-VVWDJWGFSA-N	-1	0	424.500	1.746	50	30		HDEARM
COc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000016741085	524381071	/nfs/dbraw/zinc/38/10/71/524381071.db2.gz	PRWSMYRCUIFQAY-NERIXLHVSA-N	-1	0	412.489	1.552	50	30		HDEARM
N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036360710	526460096	/nfs/dbraw/zinc/46/00/96/526460096.db2.gz	QENPIGMCCUZDRA-LJQANCHMSA-N	-1	0	402.426	1.912	50	30		HDEARM
Cc1cc(C)nc(NC(=O)N=S(=O)([O-])c2ccccc2C(=O)OC2COC2)n1	ZINC000013831537	558596784	/nfs/dbraw/zinc/59/67/84/558596784.db2.gz	IOXAXYHXMLCCJJ-UHFFFAOYSA-N	-1	0	406.420	1.364	50	30		HDEARM
COc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000005201218	560537322	/nfs/dbraw/zinc/53/73/22/560537322.db2.gz	XQGWVCXBGDYSHD-IKZORZIJSA-N	-1	0	412.489	1.552	50	30		HDEARM
CCc1nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[n-]c(=O)c1C#N	ZINC000005238897	560548827	/nfs/dbraw/zinc/54/88/27/560548827.db2.gz	WKCCNWGFTLBAFA-UHFFFAOYSA-N	-1	0	417.516	1.974	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000005377042	560574882	/nfs/dbraw/zinc/57/48/82/560574882.db2.gz	ZWXWUBFLSCXHKZ-VLCBPTRESA-N	-1	0	400.453	1.682	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000005486253	560597041	/nfs/dbraw/zinc/59/70/41/560597041.db2.gz	JSHANEVQVKNTMY-LKXWOGMASA-N	-1	0	410.473	1.355	50	30		HDEARM
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000100937682	560763384	/nfs/dbraw/zinc/76/33/84/560763384.db2.gz	NGLWBPGZSCMPHT-ADOJXBPXSA-N	-1	0	412.489	1.552	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(N(C)C)cc3)C2)c(=O)[nH]c1=O	ZINC000101764768	560801037	/nfs/dbraw/zinc/80/10/37/560801037.db2.gz	KOIBPJDUHZLQJS-INIZCTEOSA-N	-1	0	411.462	1.582	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O	ZINC000101764793	560801043	/nfs/dbraw/zinc/80/10/43/560801043.db2.gz	FEZSVQVMQMPHDP-CYBMUJFWSA-N	-1	0	412.402	1.245	50	30		HDEARM
CCOc1cc(/C=C2\NC(=O)[N-]C2=O)cc(I)c1OCC#N	ZINC000002772211	568808042	/nfs/dbraw/zinc/80/80/42/568808042.db2.gz	OLWNMFNFTDYHFI-POHAHGRESA-N	-1	0	413.171	1.773	50	30		HDEARM
COc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000016741084	569262062	/nfs/dbraw/zinc/26/20/62/569262062.db2.gz	PRWSMYRCUIFQAY-IKZORZIJSA-N	-1	0	412.489	1.552	50	30		HDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](C)O)C1=O)O2	ZINC000253409794	569366427	/nfs/dbraw/zinc/36/64/27/569366427.db2.gz	MKWRJUDSHLVUAW-XDWPYRDQSA-N	-1	0	401.415	1.539	50	30	biogenic	HDEARM
CO/N=C\[C@@H]1C(=O)[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O	ZINC000012950153	569405153	/nfs/dbraw/zinc/40/51/53/569405153.db2.gz	CGZLQFKQGSZWHI-QMLLSZESSA-N	-1	0	407.736	1.493	50	30		HDEARM
Cc1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	ZINC000009580949	571270507	/nfs/dbraw/zinc/27/05/07/571270507.db2.gz	ZDMBMAQWDXCZAD-NERIXLHVSA-N	-1	0	412.489	1.006	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000005377036	560574897	/nfs/dbraw/zinc/57/48/97/560574897.db2.gz	ZWXWUBFLSCXHKZ-VHLXVWNNSA-N	-1	0	400.453	1.682	50	30		HDEARM
CC(=O)c1ccc(N2C(=NC(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101249255	560789554	/nfs/dbraw/zinc/78/95/54/560789554.db2.gz	JJCBBYLBKQSFNG-FXDIGPMBSA-N	-1	0	424.500	1.746	50	30		HDEARM
COc1ccc(Cl)cc1NC(=O)C[C@@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-]	ZINC000071284843	569252046	/nfs/dbraw/zinc/25/20/46/569252046.db2.gz	NFWWNFPRXKEERA-LKKXKRCMSA-N	-1	0	415.837	1.861	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000009266261	571244075	/nfs/dbraw/zinc/24/40/75/571244075.db2.gz	ISHJBMAYGMMJFR-BCJLPTRNSA-N	-1	0	420.871	1.945	50	30		HDEARM
C=CCn1c([O-])c([C@H]2c3ccccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000009356208	571251100	/nfs/dbraw/zinc/25/11/00/571251100.db2.gz	MKXDXZABKLPPMM-CYBMUJFWSA-N	-1	0	422.397	1.162	50	30		HDEARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(-n3ccnc3C)nn2)cc1	ZINC000077100515	571311287	/nfs/dbraw/zinc/31/12/87/571311287.db2.gz	HRMUZARJSGABBB-UHFFFAOYSA-N	-1	0	400.420	1.888	50	30		HDEARM
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCC(=O)[O-])C1	ZINC000100157011	559166171	/nfs/dbraw/zinc/16/61/71/559166171.db2.gz	SFQHGTZENJZJCB-UHFFFAOYSA-N	-1	0	412.442	1.949	50	30		HDEARM
COc1ccc(C)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000005489650	560598011	/nfs/dbraw/zinc/59/80/11/560598011.db2.gz	IRLJJDBCLKVADP-HDUPFGTDSA-N	-1	0	412.489	1.470	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000005516040	560604134	/nfs/dbraw/zinc/60/41/34/560604134.db2.gz	FRHIXSCNKRWPKW-VHLXVWNNSA-N	-1	0	400.453	1.682	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101455764	560795162	/nfs/dbraw/zinc/79/51/62/560795162.db2.gz	ONLZAZSGSWGCJX-CQSZACIVSA-N	-1	0	414.418	1.143	50	30		HDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=O	ZINC000101764818	560801252	/nfs/dbraw/zinc/80/12/52/560801252.db2.gz	ILWDCZCNUZXJGC-CQSZACIVSA-N	-1	0	413.390	1.424	50	30		HDEARM
C=CCn1c(=O)c2ccc(C(=O)NCCC3CCS(=O)(=O)CC3)cc2[n-]c1=S	ZINC000101905836	560803890	/nfs/dbraw/zinc/80/38/90/560803890.db2.gz	MTMWQPJPMCQWLX-UHFFFAOYSA-N	-1	0	421.544	1.816	50	30		HDEARM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(I)cc1C	ZINC000100527693	560850322	/nfs/dbraw/zinc/85/03/22/560850322.db2.gz	ORSCTFRUJZPQPU-MHWRWJLKSA-N	-1	0	401.233	1.829	50	30		HDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)NCC(=O)[O-])ccc3C2=O)c1	ZINC000004086245	568940514	/nfs/dbraw/zinc/94/05/14/568940514.db2.gz	UWBGXDUGGGIKDY-LSCVHKIXSA-N	-1	0	413.382	1.900	50	30	biogenic	HDEARM
COC(=O)CN1c2ccccc2C(=N[N-]c2nnc3c4ccccc4[nH]c3n2)C1=O	ZINC000252633163	569314069	/nfs/dbraw/zinc/31/40/69/569314069.db2.gz	WATTXWJWVSGFDH-UHFFFAOYSA-N	-1	0	401.386	1.842	50	30		HDEARM
C=CCN1C(=O)[N-]C(=O)C(=C(CC)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	ZINC000009242406	571240937	/nfs/dbraw/zinc/24/09/37/571240937.db2.gz	WSULMUKHBYXBPV-FOCLMDBBSA-N	-1	0	409.446	1.825	50	30		HDEARM
CCNS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NCC)ccc1-2	ZINC000002697081	557368746	/nfs/dbraw/zinc/36/87/46/557368746.db2.gz	AMSWVTXZOGJRON-UHFFFAOYSA-N	-1	0	409.489	1.490	50	30		HDEARM
COC(=O)CN1c2ccccc2C(=N[N-]c2nnc3c4ccccc4[nH]c3n2)C1=O	ZINC000004536245	558655116	/nfs/dbraw/zinc/65/51/16/558655116.db2.gz	WATTXWJWVSGFDH-JJIBRWJFSA-N	-1	0	401.386	1.842	50	30		HDEARM
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000100007338	559128601	/nfs/dbraw/zinc/12/86/01/559128601.db2.gz	REQKGKIXYHKQCJ-JCMHNJIXSA-N	-1	0	402.436	1.749	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	ZINC000005377724	560575021	/nfs/dbraw/zinc/57/50/21/560575021.db2.gz	NPMISSOGPDLTON-VLCBPTRESA-N	-1	0	400.453	1.682	50	30		HDEARM
C=CCn1c(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[n-]c1=S	ZINC000017299215	560707458	/nfs/dbraw/zinc/70/74/58/560707458.db2.gz	AEORAHUSAJAFRR-UHFFFAOYSA-N	-1	0	408.487	1.997	50	30		HDEARM
CCOC(=O)c1cnc(=NNS(=O)(=O)c2ccc(C#N)cc2)[n-]c1C(F)(F)F	ZINC000001027311	568763524	/nfs/dbraw/zinc/76/35/24/568763524.db2.gz	MEGXIQHKGUIVTN-UHFFFAOYSA-N	-1	0	415.353	1.849	50	30		HDEARM
Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1	ZINC000003646261	557496293	/nfs/dbraw/zinc/49/62/93/557496293.db2.gz	XLKNPAGEJYZBDW-CQSZACIVSA-N	-1	0	401.378	1.937	50	30		HDEARM
NC(=O)C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)[O-]	ZINC000013554598	558539925	/nfs/dbraw/zinc/53/99/25/558539925.db2.gz	MIOXQAJKXLSRJO-QVYJARAXSA-N	-1	0	416.411	1.188	50	30		HDEARM
O=C([O-])COc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	ZINC000004478046	558598975	/nfs/dbraw/zinc/59/89/75/558598975.db2.gz	XBXPSTUCTUEWIK-FYJGNVAPSA-N	-1	0	411.466	1.981	50	30		HDEARM
C=CCN1CCN(C(=O)c2snc3c2nc([O-])n(Cc2ccccc2)c3=O)CC1	ZINC000097939266	558825627	/nfs/dbraw/zinc/82/56/27/558825627.db2.gz	HPSWOPKJIRVICI-UHFFFAOYSA-N	-1	0	411.487	1.551	50	30		HDEARM
Nc1nonc1/C(=N/[O-])N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000095528626	559086458	/nfs/dbraw/zinc/08/64/58/559086458.db2.gz	XERGBXJUBPXJCD-UYRXBGFRSA-N	-1	0	401.305	1.537	50	30		HDEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	ZINC000005487973	560597519	/nfs/dbraw/zinc/59/75/19/560597519.db2.gz	KQNZITBDPAUWAA-NOJWBWKLSA-N	-1	0	410.517	1.581	50	30		HDEARM
COc1ccc(C)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000005489637	560597880	/nfs/dbraw/zinc/59/78/80/560597880.db2.gz	IRLJJDBCLKVADP-ADOJXBPXSA-N	-1	0	412.489	1.470	50	30		HDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	ZINC000005516504	560604416	/nfs/dbraw/zinc/60/44/16/560604416.db2.gz	QNFYXRRFLQICJI-GHBQHLJCSA-N	-1	0	402.881	1.806	50	30		HDEARM
COc1ccc(CN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000006658546	569083433	/nfs/dbraw/zinc/08/34/33/569083433.db2.gz	MOCAGCLXZQXHKP-IKZORZIJSA-N	-1	0	412.489	1.157	50	30		HDEARM
CCOC(=O)c1cnn(CCC#N)c1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2	ZINC000170617440	569248064	/nfs/dbraw/zinc/24/80/64/569248064.db2.gz	XXWGPWXHYATDRO-UHFFFAOYSA-N	-1	0	420.447	1.936	50	30		HDEARM