smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccccc1Br	ZINC000009096982	518464982	/nfs/dbraw/zinc/46/49/82/518464982.db2.gz	MWFLIMMXPUMFRY-DEDYPNTBSA-N	0	0	467.345	3.978	10	30		JHEERN
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cc(C(F)(F)F)ccc2F)c1=O	ZINC000015006746	518945157	/nfs/dbraw/zinc/94/51/57/518945157.db2.gz	QQULBWAVUNBQJV-UHFFFAOYSA-N	0	0	491.441	3.802	10	30		JHEERN
C=CCn1c2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)n2c2ccccc2c1=O	ZINC000003286132	519274433	/nfs/dbraw/zinc/27/44/33/519274433.db2.gz	KVFUDNPSIWXUAL-GOSISDBHSA-N	0	0	477.590	3.803	10	30		JHEERN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(-n3ccnc3)cc2)c([N+](=O)[O-])c1	ZINC000009090823	520798540	/nfs/dbraw/zinc/79/85/40/520798540.db2.gz	IYDAVKMBCBQQHP-XQNSMLJCSA-N	0	0	456.528	3.647	10	30		JHEERN
COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1	ZINC000012311358	522223263	/nfs/dbraw/zinc/22/32/63/522223263.db2.gz	CWTLGNPXKHSASH-SLEKFOPOSA-N	0	0	472.523	3.599	10	30		JHEERN
Cc1ccc(S(N)(=O)=O)cc1NC(=O)CSc1nc2c(cc1C#N)C[C@H](C(C)(C)C)CC2	ZINC000020395660	525640100	/nfs/dbraw/zinc/64/01/00/525640100.db2.gz	FTOQDXAZAGKXCT-QGZVFWFLSA-N	0	0	472.636	3.791	10	30		JHEERN
C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000003840778	525933461	/nfs/dbraw/zinc/93/34/61/525933461.db2.gz	URMHTVVFHHCTKN-BQHGREGESA-N	0	0	458.628	3.553	10	30	biogenic	JHEERN
COc1ccccc1C=NNc1nnc(SCCC(=O)Nc2cccc(N3CCCC3=O)c2)[nH]1	ZINC000020274681	555749624	/nfs/dbraw/zinc/74/96/24/555749624.db2.gz	BCKOXOLHYISPNM-BUVRLJJBSA-N	0	0	479.566	3.507	10	30		JHEERN
O=C1C(Br)=CC2(C=C1Br)Cc1cc(CO)cc(Br)c1O2	ZINC000014765871	560225986	/nfs/dbraw/zinc/22/59/86/560225986.db2.gz	LNKWAVLAOSVMOE-UHFFFAOYSA-N	0	0	464.935	3.755	10	30	in-vitro	JHEERN
C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	ZINC000059315943	195397527	/nfs/dbraw/zinc/39/75/27/195397527.db2.gz	YOSVVGRKYBCWEJ-YVLHZVERSA-N	0	0	459.271	3.702	10	30		JHEERN
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102533474	130187319	/nfs/dbraw/zinc/18/73/19/130187319.db2.gz	APEPSRWPZAOMQH-CAPMVJAZSA-N	0	0	490.600	3.887	10	30		JHEERN
CC(=O)Nc1ccc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(-c3ccc(Cl)cc3)c2=O)cc1	ZINC000033628523	519709177	/nfs/dbraw/zinc/70/91/77/519709177.db2.gz	IYQDVOLJCNFQPG-RXKXMJEYSA-N	0	0	479.989	3.629	10	30		JHEERN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000009442982	520798131	/nfs/dbraw/zinc/79/81/31/520798131.db2.gz	SUVIAPHGILQKEB-YBFXNURJSA-N	0	0	455.880	3.633	10	30		JHEERN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](c4ccoc4)C[C@H]3O[C@H]2[C@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	ZINC000005640816	523361513	/nfs/dbraw/zinc/36/15/13/523361513.db2.gz	JZIQWNPPBKFOPT-GTOAAERRSA-N	0	0	466.530	3.743	10	30	in-vitro	JHEERN
COc1ccc(/C(C)=N/OCC(=O)N2CCO[C@@H](COc3ccc4c(c3)CCCC4)C2)cc1	ZINC000022636783	523364084	/nfs/dbraw/zinc/36/40/84/523364084.db2.gz	OVKDOPLXNAOXPN-AYDYRGASSA-N	0	0	452.551	3.621	10	30		JHEERN
COc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccccc3OC)c([N+](=O)[O-])c2)cc1	ZINC000009492870	524693594	/nfs/dbraw/zinc/69/35/94/524693594.db2.gz	DHTWGCMOMYESRM-HYARGMPZSA-N	0	0	456.480	3.859	10	30		JHEERN
CCO[C@@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000065740861	569676616	/nfs/dbraw/zinc/67/66/16/569676616.db2.gz	RLNQDLKMYGWRFP-SIBGTFAKSA-N	0	0	481.029	3.572	10	30	in-vitro	JHEERN
C=CCNc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccccc1	ZINC000004222551	194385077	/nfs/dbraw/zinc/38/50/77/194385077.db2.gz	GFHMQWULCYQQLP-NWVKHJTRSA-N	0	0	469.651	3.863	10	30	biogenic	JHEERN
COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	ZINC000009440307	522223864	/nfs/dbraw/zinc/22/38/64/522223864.db2.gz	HPYPDAHLQCYNRD-JGNKGZAFSA-N	0	0	472.523	3.599	10	30		JHEERN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21	ZINC000020568701	522977186	/nfs/dbraw/zinc/97/71/86/522977186.db2.gz	LOLQTJDRGDIDFC-SRZRKRBTSA-N	0	0	468.465	3.527	10	30		JHEERN
COc1ccc(/C(C)=N/OCC(=O)N2CCO[C@H](COc3ccc4c(c3)CCCC4)C2)cc1	ZINC000022636788	523364888	/nfs/dbraw/zinc/36/48/88/523364888.db2.gz	OVKDOPLXNAOXPN-WINMZROPSA-N	0	0	452.551	3.621	10	30		JHEERN
C=CCn1c(COc2ccccc2)nnc1SCCC(=O)NCc1ccc2c(c1)OCO2	ZINC000020161283	555677296	/nfs/dbraw/zinc/67/72/96/555677296.db2.gz	MIWFASWNAAHPPP-UHFFFAOYSA-N	0	0	452.536	3.570	10	30		JHEERN
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102507104	130161859	/nfs/dbraw/zinc/16/18/59/130161859.db2.gz	MQGUFFUTYFEIIK-ULWNEYHBSA-N	0	0	494.588	3.626	10	30		JHEERN
C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O	ZINC000011787199	518262395	/nfs/dbraw/zinc/26/23/95/518262395.db2.gz	GLBFDMWXIZSGGP-QHCPKHFHSA-N	0	0	458.436	3.510	10	30		JHEERN
COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1	ZINC000012311788	522223363	/nfs/dbraw/zinc/22/33/63/522223363.db2.gz	MSOLVWKWSYDULB-QAXHCUEGSA-N	0	0	460.487	3.729	10	30		JHEERN
C[C@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(Cl)c1	ZINC000015392435	525877432	/nfs/dbraw/zinc/87/74/32/525877432.db2.gz	GOHNMGHRYIDWMN-ZXCVBSDHSA-N	0	0	450.854	3.602	10	30		JHEERN
O=[N+]([O-])c1ccc(N=NCc2cccc(O)c2O)c(S(=O)(=O)Nc2ccccc2Cl)c1	ZINC000009097032	527360030	/nfs/dbraw/zinc/36/00/30/527360030.db2.gz	CRWNXENKMVLJDE-SRZZPIQSSA-N	0	0	462.871	3.906	10	30		JHEERN
C=C(C)C[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000013909417	555646126	/nfs/dbraw/zinc/64/61/26/555646126.db2.gz	ZXWQFMXXHLZICN-VJBWXMMDSA-N	0	0	473.614	3.508	10	30		JHEERN
CCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000100057955	569752078	/nfs/dbraw/zinc/75/20/78/569752078.db2.gz	DCEHHNFIKAKYJW-FXEFVXDJSA-N	0	0	459.668	3.818	10	30		JHEERN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000102559265	130208324	/nfs/dbraw/zinc/20/83/24/130208324.db2.gz	HEYIWBWNVHCHPT-LAFOYAEKSA-N	0	0	450.292	3.861	10	30		JHEERN
COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	ZINC000009440310	522598541	/nfs/dbraw/zinc/59/85/41/522598541.db2.gz	HPYPDAHLQCYNRD-LFBRLHLCSA-N	0	0	472.523	3.599	10	30		JHEERN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C)c3ccccc3C2(C=O)c2ccccc21	ZINC000020568700	522976409	/nfs/dbraw/zinc/97/64/09/522976409.db2.gz	LOLQTJDRGDIDFC-JIRKYJOESA-N	0	0	468.465	3.527	10	30		JHEERN
Cc1ccc(Cn2c3nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n3c3ccccc3c2=O)cc1	ZINC000003492149	524769906	/nfs/dbraw/zinc/76/99/06/524769906.db2.gz	WMDFAKQEKBTJLZ-VWLOTQADSA-N	0	0	474.590	3.548	10	30		JHEERN
CC(C)(C)OC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC1=C2C(=O)CC(C)(C)C1	ZINC000020568306	518775630	/nfs/dbraw/zinc/77/56/30/518775630.db2.gz	WZWYBGRBGPWFNF-QHCPKHFHSA-N	0	0	489.366	3.824	10	30		JHEERN
COc1cc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(Cl)cc3)C2)cc(OC)c1OC	ZINC000018197816	522959019	/nfs/dbraw/zinc/95/90/19/522959019.db2.gz	LCKPBICOGLINDU-ASSNKEHSSA-N	0	0	481.940	3.955	10	30		JHEERN
C[C@@H](O/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(Cl)c1	ZINC000015392434	525883495	/nfs/dbraw/zinc/88/34/95/525883495.db2.gz	GOHNMGHRYIDWMN-GHONEHJGSA-N	0	0	450.854	3.602	10	30		JHEERN
C=CCOc1ccc(/C=N/N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1	ZINC000013135914	562961526	/nfs/dbraw/zinc/96/15/26/562961526.db2.gz	PIKZZSSQQVXWPF-QHWSZZPYSA-N	0	0	458.490	3.822	10	30		JHEERN
C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C	ZINC000028900087	291505709	/nfs/dbraw/zinc/50/57/09/291505709.db2.gz	RAKDXBHPGCOTQG-SFPMZPPXSA-N	0	0	462.583	3.881	10	30	biogenic,in-vitro	JHEERN
C=C[C@@H](O)CN(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035636629	519295475	/nfs/dbraw/zinc/29/54/75/519295475.db2.gz	LYIPCWQYOCWNLZ-VSKRKVRLSA-N	0	0	475.630	3.965	10	30	in-vitro	JHEERN
CC1=C(C(=O)c2ccccc2)[C@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C	ZINC000020568997	520828265	/nfs/dbraw/zinc/82/82/65/520828265.db2.gz	PLSNJBHSAMYQEU-XMMPIXPASA-N	0	0	497.345	3.948	10	30		JHEERN
COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1	ZINC000009579952	522598230	/nfs/dbraw/zinc/59/82/30/522598230.db2.gz	MSOLVWKWSYDULB-XNHVBAIZSA-N	0	0	460.487	3.729	10	30		JHEERN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)/C=C\c3ccccc3)n1CCCOC(C)C)c2=O	ZINC000033393058	525466132	/nfs/dbraw/zinc/46/61/32/525466132.db2.gz	FFUMNYHWWVIJCW-NYOMODRXSA-N	0	0	481.556	3.785	10	30		JHEERN
COc1ccc2cc(C(C)N=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])ccc2c1	ZINC000009138517	525621493	/nfs/dbraw/zinc/62/14/93/525621493.db2.gz	MQPUXUUPQXQUOK-LFVJCYFKSA-N	0	0	484.534	3.614	10	30		JHEERN
Cn1nnnc1Sc1ccc(C(=O)N2CCCS/C2=N\c2ccccc2)cc1[N+](=O)[O-]	ZINC000008642714	527660695	/nfs/dbraw/zinc/66/06/95/527660695.db2.gz	GTFUKPDNWDEUMP-ZZEZOPTASA-N	0	0	455.525	3.536	10	30		JHEERN
CCOc1ccc(/C=N/N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1OC	ZINC000008685117	562952311	/nfs/dbraw/zinc/95/23/11/562952311.db2.gz	FIDZFIQCFCAXTM-RFIRVOKVSA-N	0	0	476.505	3.665	10	30		JHEERN
C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@H](O)C(=O)OC)[C@@]21C	ZINC000003978135	194368180	/nfs/dbraw/zinc/36/81/80/194368180.db2.gz	GOYZKWCPWBKPIG-KDSQYEHRSA-N	0	0	486.561	3.533	10	30	biogenic,in-vitro	JHEERN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(Br)c1	ZINC000012621888	195057430	/nfs/dbraw/zinc/05/74/30/195057430.db2.gz	PVJUKRFTMAULEZ-XDHOZWIPSA-N	0	0	455.334	3.834	10	30		JHEERN
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000009490726	518844964	/nfs/dbraw/zinc/84/49/64/518844964.db2.gz	UTVAZJIMQXFEKZ-SUWSLWCISA-N	0	0	477.605	3.534	10	30		JHEERN
COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1	ZINC000009613173	523447332	/nfs/dbraw/zinc/44/73/32/523447332.db2.gz	TZBIRGQNWKJAFY-HYARGMPZSA-N	0	0	456.480	3.859	10	30		JHEERN
Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(Cc1ccc(C#CC(C)(C)O)cc1)C2	ZINC000014885648	527316188	/nfs/dbraw/zinc/31/61/88/527316188.db2.gz	XUDOHKBQQGFEMY-UHFFFAOYSA-N	0	0	473.642	3.991	10	30		JHEERN
CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000003935043	562930148	/nfs/dbraw/zinc/93/01/48/562930148.db2.gz	ZMYGOSBRLPSJNB-SOMXGXJRSA-N	0	0	462.558	3.511	10	30	in-man	JHEERN
CCOC(=O)[C@@H]1C(C(=O)NCc2ccccc2)=C(NCc2ccccc2)C(=O)N1C1CCCCC1	ZINC000109417164	569860612	/nfs/dbraw/zinc/86/06/12/569860612.db2.gz	VOOWKHKJPCYYSB-ZEENGRQASA-N	0	0	475.589	3.667	10	30		JHEERN
C=CCn1c2nnc(SCC(=O)Nc3ncc(Cl)c(C)c3Cl)n2c2ccccc2c1=O	ZINC000002655966	194163226	/nfs/dbraw/zinc/16/32/26/194163226.db2.gz	WWBXTKSXRWAUSA-UHFFFAOYSA-N	0	0	475.361	3.971	10	30		JHEERN
COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	ZINC000009440312	522222219	/nfs/dbraw/zinc/22/22/19/522222219.db2.gz	HPYPDAHLQCYNRD-WIFSLNRJSA-N	0	0	472.523	3.599	10	30		JHEERN
COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1	ZINC000009443895	522223159	/nfs/dbraw/zinc/22/31/59/522223159.db2.gz	CWTLGNPXKHSASH-XMEVCUDJSA-N	0	0	472.523	3.599	10	30		JHEERN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@@H](c4ccoc4)C[C@@H]3O[C@H]2[C@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	ZINC000005640817	523360534	/nfs/dbraw/zinc/36/05/34/523360534.db2.gz	JZIQWNPPBKFOPT-CWZDLJPMSA-N	0	0	466.530	3.743	10	30	in-vitro	JHEERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1ccc(-c2ccccc2)cc1	ZINC000009139154	527339145	/nfs/dbraw/zinc/33/91/45/527339145.db2.gz	XYSZSSVYAFYBPU-JJIBRWJFSA-N	0	0	466.519	3.729	10	30		JHEERN
COc1cccc(C(C)=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)[nH]2)c1	ZINC000020157462	555676219	/nfs/dbraw/zinc/67/62/19/555676219.db2.gz	KPEWHYZSJOCTFI-ROTLSHHCSA-N	0	0	467.580	3.802	10	30		JHEERN
NS(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1	ZINC000012532561	562960535	/nfs/dbraw/zinc/96/05/35/562960535.db2.gz	PWDPAXJOJLOALK-ZVHZXABRSA-N	0	0	462.491	3.541	10	30		JHEERN
CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000065742673	569676581	/nfs/dbraw/zinc/67/65/81/569676581.db2.gz	NBCFYFILROOBQO-CMCOHCKLSA-N	0	0	490.568	3.572	10	30	in-vitro	JHEERN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(OC)cc1	ZINC000012622148	195057555	/nfs/dbraw/zinc/05/75/55/195057555.db2.gz	UYLVBBXTWWMATA-CWJYSFMFSA-N	0	0	470.507	3.758	10	30		JHEERN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000102501971	130155908	/nfs/dbraw/zinc/15/59/08/130155908.db2.gz	RWHPVKPSPACSEH-HQMFNGAOSA-N	0	0	467.323	3.553	10	30		JHEERN
C=CCN(Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043119678	518785623	/nfs/dbraw/zinc/78/56/23/518785623.db2.gz	AWICBISOCKDYTM-NRFANRHFSA-N	0	0	463.326	3.895	10	30		JHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000020609404	520499988	/nfs/dbraw/zinc/49/99/88/520499988.db2.gz	RRTKZAQCWCZBMI-SDDDUWNISA-N	0	0	451.441	3.882	10	30		JHEERN
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1	ZINC000036628094	569778968	/nfs/dbraw/zinc/77/89/68/569778968.db2.gz	WEOYZSLOFQTRCV-UHFFFAOYSA-N	0	0	476.562	3.733	10	30		JHEERN
C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1OC(F)F	ZINC000012658609	195078916	/nfs/dbraw/zinc/07/89/16/195078916.db2.gz	KJAVJLUYOAWUMG-LSHDLFTRSA-N	0	0	465.381	3.809	10	30		JHEERN
C=CCn1c2nnc(SCc3nc4ccc(Cl)cc4n3CCO)n2c2ccccc2c1=O	ZINC000009493762	519273935	/nfs/dbraw/zinc/27/39/35/519273935.db2.gz	RMNGNERHIIMLSF-UHFFFAOYSA-N	0	0	466.954	3.518	10	30		JHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Br)cc1	ZINC000020609398	520499451	/nfs/dbraw/zinc/49/94/51/520499451.db2.gz	LIXIKWOHZARZKV-SDDDUWNISA-N	0	0	462.340	3.625	10	30		JHEERN
COC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000033350368	522740050	/nfs/dbraw/zinc/74/00/50/522740050.db2.gz	CEUWBJIJTAFREJ-QJOMJCCJSA-N	0	0	476.356	3.944	10	30		JHEERN
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccccc1F	ZINC000002660046	525432745	/nfs/dbraw/zinc/43/27/45/525432745.db2.gz	WRNRVAKLZPVNKN-PKHIUPGNSA-N	0	0	480.524	3.609	10	30		JHEERN
C#CCN(C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)C1CCCCC1	ZINC000011791476	518252949	/nfs/dbraw/zinc/25/29/49/518252949.db2.gz	SQLOHNDVGMGXGV-GDLZYMKVSA-N	0	0	487.600	3.732	10	30		JHEERN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(Br)ccc2OC)c([N+](=O)[O-])c1	ZINC000009443027	520797741	/nfs/dbraw/zinc/79/77/41/520797741.db2.gz	HXMCMHXFANICHV-UDWIEESQSA-N	0	0	485.360	3.842	10	30		JHEERN
COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1	ZINC000009579953	522221909	/nfs/dbraw/zinc/22/19/09/522221909.db2.gz	MSOLVWKWSYDULB-FMJAOWDESA-N	0	0	460.487	3.729	10	30		JHEERN
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]3C[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@@H]2C3)cc1	ZINC000136165312	569864562	/nfs/dbraw/zinc/86/45/62/569864562.db2.gz	LZNCDALZPSZJOB-GMQQQROESA-N	0	0	450.578	3.829	10	30		JHEERN
CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000059398478	195398924	/nfs/dbraw/zinc/39/89/24/195398924.db2.gz	BDBLALFZONLLNB-QVAAVVQOSA-N	0	0	456.520	3.880	10	30		JHEERN
Cc1ccc(S(N)(=O)=O)cc1NC(=O)CSc1nc2c(cc1C#N)C[C@@H](C(C)(C)C)CC2	ZINC000020395663	525641127	/nfs/dbraw/zinc/64/11/27/525641127.db2.gz	FTOQDXAZAGKXCT-KRWDZBQOSA-N	0	0	472.636	3.791	10	30		JHEERN
O=[N+]([O-])c1ccc([N-][NH+]=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c([N+](=O)[O-])c1	ZINC000015906607	527359732	/nfs/dbraw/zinc/35/97/32/527359732.db2.gz	GDXGICDFWFCHSW-FYJGNVAPSA-N	0	0	454.468	3.909	10	30		JHEERN
O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1Cl)C1=C(CCCC1=O)N=2	ZINC000003167022	527433312	/nfs/dbraw/zinc/43/33/12/527433312.db2.gz	ASCBZWIVMZHLFX-JAORQVBISA-N	0	0	465.918	3.530	10	30		JHEERN
C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O	ZINC000013817014	555629715	/nfs/dbraw/zinc/62/97/15/555629715.db2.gz	YWHHRFNOJTVNBI-LBEFLKDASA-N	0	0	472.534	3.775	10	30	biogenic	JHEERN
CCOc1ccc(/C=N/N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1OC	ZINC000013135894	562961527	/nfs/dbraw/zinc/96/15/27/562961527.db2.gz	FIDZFIQCFCAXTM-JWBHZRHVSA-N	0	0	476.505	3.665	10	30		JHEERN
C#CCN(Cc1ccco1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O	ZINC000011787198	518262193	/nfs/dbraw/zinc/26/21/93/518262193.db2.gz	GLBFDMWXIZSGGP-HSZRJFAPSA-N	0	0	458.436	3.510	10	30		JHEERN
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1=O	ZINC000014986172	518945339	/nfs/dbraw/zinc/94/53/39/518945339.db2.gz	ZNKUMWNNWRLHMP-UHFFFAOYSA-N	0	0	473.451	3.663	10	30		JHEERN
C=CCn1c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)n2c2ccccc2c1=O	ZINC000003286134	519273287	/nfs/dbraw/zinc/27/32/87/519273287.db2.gz	KVFUDNPSIWXUAL-SFHVURJKSA-N	0	0	477.590	3.803	10	30		JHEERN
CCO[C@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000065740862	520468936	/nfs/dbraw/zinc/46/89/36/520468936.db2.gz	RLNQDLKMYGWRFP-CPIYNNPCSA-N	0	0	481.029	3.572	10	30	in-vitro	JHEERN
CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000004212599	562932729	/nfs/dbraw/zinc/93/27/29/562932729.db2.gz	ARPLCFGLEYFDCN-CDACMRRYSA-N	0	0	452.950	3.569	10	30	in-man	JHEERN
C=CCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12	ZINC000059085257	195387259	/nfs/dbraw/zinc/38/72/59/195387259.db2.gz	OOZGLRGMGYKAEG-UHFFFAOYSA-N	0	0	463.534	3.920	10	30		JHEERN
C=CCn1c2nnc(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc2c1=O	ZINC000012427433	519273480	/nfs/dbraw/zinc/27/34/80/519273480.db2.gz	QCQGZVRTFFKRSW-FQEVSTJZSA-N	0	0	491.548	3.683	10	30		JHEERN
C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000003840922	525933543	/nfs/dbraw/zinc/93/35/43/525933543.db2.gz	ANPRRKGKEFNZCM-KQUSGIHOSA-N	0	0	495.649	3.852	10	30	biogenic	JHEERN
CCOc1cc(C=NNc2nnc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)[nH]2)ccc1O	ZINC000020175754	555681680	/nfs/dbraw/zinc/68/16/80/555681680.db2.gz	ZTDQRBVZUSEYRY-KBKYJPHKSA-N	0	0	494.499	3.782	10	30		JHEERN
CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C	ZINC000077270463	569705152	/nfs/dbraw/zinc/70/51/52/569705152.db2.gz	GPWZSMQKFWDIPZ-CDACMRRYSA-N	0	0	497.401	3.725	10	30	in-vitro	JHEERN
CCCCCCCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000261493211	570170220	/nfs/dbraw/zinc/17/02/20/570170220.db2.gz	FDABBENJMHBBFQ-WSDLNYQXSA-N	0	0	477.363	3.720	10	30		JHEERN
CCN(CC)S(=O)(=O)c1cccc(C2N=NC(=S)N2N=Cc2ccc(OC(F)F)cc2)c1	ZINC000002623849	194162687	/nfs/dbraw/zinc/16/26/87/194162687.db2.gz	FEZQJQYGUUTAJJ-YDZHTSKRSA-N	0	0	481.550	3.748	10	30		JHEERN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000102512345	130166253	/nfs/dbraw/zinc/16/62/53/130166253.db2.gz	BMNRDEINCBKBED-FEYWKWKCSA-N	0	0	482.964	3.659	10	30		JHEERN
C=CCN(Cc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043119673	518786456	/nfs/dbraw/zinc/78/64/56/518786456.db2.gz	AWICBISOCKDYTM-OAQYLSRUSA-N	0	0	463.326	3.895	10	30		JHEERN
CC(C)(C)OC(=O)CO/N=C(/C(=O)Sc1nc2ccccc2s1)c1csc(N)n1	ZINC000021989250	518795344	/nfs/dbraw/zinc/79/53/44/518795344.db2.gz	KVKDHRUVQQPKCW-HYARGMPZSA-N	0	0	450.567	3.716	10	30		JHEERN
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O	ZINC000011841498	518945326	/nfs/dbraw/zinc/94/53/26/518945326.db2.gz	WKZGGTWMJYRWOE-UHFFFAOYSA-N	0	0	469.585	3.907	10	30		JHEERN
CC1(C)CC2=C(C(=O)C1)[C@@]1(c3ccccc3-c3oc(N)nc31)C(=O)N2CC(=O)OCc1ccccc1	ZINC000020568319	520290498	/nfs/dbraw/zinc/29/04/98/520290498.db2.gz	FLGPIRUNAHMFAP-MUUNZHRXSA-N	0	0	483.524	3.752	10	30		JHEERN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C\c1ccc(Cl)cc1	ZINC000033572719	523501457	/nfs/dbraw/zinc/50/14/57/523501457.db2.gz	AZFAPZOKWQLRPN-LDPPASGKSA-N	0	0	487.947	3.660	10	30		JHEERN
COc1ccc(C=NN=C2SCC(O)=C2NCc2ccc(OC)c(Br)c2)cc1	ZINC000020247881	555742424	/nfs/dbraw/zinc/74/24/24/555742424.db2.gz	SHWUHZKVPYIYSK-IFFLJZBCSA-N	0	0	462.369	3.673	10	30		JHEERN
COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(N)=O)c1C	ZINC000095537648	569726076	/nfs/dbraw/zinc/72/60/76/569726076.db2.gz	HXRGDJKKEUOBHI-UHFFFAOYSA-N	0	0	460.274	3.998	10	30		JHEERN
CCOC(=O)[C@@H]1C(C(=O)NCc2ccccc2)=C(NCc2ccccc2)C(=O)N1C1CCCCC1	ZINC000136358218	569864580	/nfs/dbraw/zinc/86/45/80/569864580.db2.gz	VOOWKHKJPCYYSB-YUPJFJHKSA-N	0	0	475.589	3.667	10	30		JHEERN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000002704137	194164501	/nfs/dbraw/zinc/16/45/01/194164501.db2.gz	JHSFBTFTNQFKGP-PZHBDVNGSA-N	0	0	480.973	3.626	10	30		JHEERN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000102501964	130155852	/nfs/dbraw/zinc/15/58/52/130155852.db2.gz	RWHPVKPSPACSEH-LAFOYAEKSA-N	0	0	467.323	3.553	10	30		JHEERN
C=C[C@@H](O)CN(C(=O)OC(C)(C)C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035636625	519296175	/nfs/dbraw/zinc/29/61/75/519296175.db2.gz	LYIPCWQYOCWNLZ-YPAWHYETSA-N	0	0	475.630	3.965	10	30	in-vitro	JHEERN
C=C[C@@H](O)CN(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035636627	519296358	/nfs/dbraw/zinc/29/63/58/519296358.db2.gz	LYIPCWQYOCWNLZ-FSSWDIPSSA-N	0	0	475.630	3.965	10	30	in-vitro	JHEERN
COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1	ZINC000012311787	522599409	/nfs/dbraw/zinc/59/94/09/522599409.db2.gz	MSOLVWKWSYDULB-MJGMNYRHSA-N	0	0	460.487	3.729	10	30		JHEERN
Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1	ZINC000008871947	562955260	/nfs/dbraw/zinc/95/52/60/562955260.db2.gz	YEJHAAXJCOITDT-NJNXFGOHSA-N	0	0	480.567	3.540	10	30		JHEERN
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000077302076	569705727	/nfs/dbraw/zinc/70/57/27/569705727.db2.gz	WNYSHFLAJZEZIV-BZLZLKMQSA-N	0	0	484.589	3.934	10	30	in-vitro	JHEERN
CC(CCc1ccc2c(c1)OCO2)=NNC1=NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1	ZINC000006014521	194410271	/nfs/dbraw/zinc/41/02/71/194410271.db2.gz	DKOARVRESPVBSX-LAQMZXNUSA-N	0	0	472.954	3.994	10	30		JHEERN
CC(=O)Nc1c(Cl)cc(CN/N=C/NC(=O)[C@H]2[C@@H]3C[C@@H]3CN2c2ccccc2)cc1Cl	ZINC000095937852	129941919	/nfs/dbraw/zinc/94/19/19/129941919.db2.gz	QXZIOZQKWXPDLZ-QLVMHMETSA-N	0	0	460.365	3.626	10	30		JHEERN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1	ZINC000102482149	130135498	/nfs/dbraw/zinc/13/54/98/130135498.db2.gz	PYBVDEXVMMROFT-HWZJSLFJSA-N	0	0	461.493	3.858	10	30		JHEERN
C=C[C@@H](O)CN(C(=O)OC(C)(C)C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035636623	519295018	/nfs/dbraw/zinc/29/50/18/519295018.db2.gz	LYIPCWQYOCWNLZ-BHIFYINESA-N	0	0	475.630	3.965	10	30	in-vitro	JHEERN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O	ZINC000033338151	520532364	/nfs/dbraw/zinc/53/23/64/520532364.db2.gz	YRVXCOMRNUVGJC-QGOAFFKASA-N	0	0	469.515	3.574	10	30		JHEERN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21	ZINC000020568702	522976329	/nfs/dbraw/zinc/97/63/29/522976329.db2.gz	LOLQTJDRGDIDFC-XWYWGPMTSA-N	0	0	468.465	3.527	10	30		JHEERN
CCN(CC)C(=O)c1ccc2c3c1cccc3C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O	ZINC000048524117	569846166	/nfs/dbraw/zinc/84/61/66/569846166.db2.gz	DYJJHIANKOKFEN-UHFFFAOYSA-N	0	0	466.515	3.547	10	30		JHEERN
CCOC(=O)[C@H]1C(C(=O)NCc2ccccc2)=C(NCc2ccccc2)C(=O)N1C1CCCCC1	ZINC000136358277	569864651	/nfs/dbraw/zinc/86/46/51/569864651.db2.gz	VOOWKHKJPCYYSB-UPHSSGLCSA-N	0	0	475.589	3.667	10	30		JHEERN
CCOC(=O)c1ccc(-n2c3nc(SCC#N)n(C[C@@H]4CCCO4)c(=O)c3sc2=S)cc1	ZINC000003026948	194211775	/nfs/dbraw/zinc/21/17/75/194211775.db2.gz	GXIFVUFNWQFJIM-HNNXBMFYSA-N	0	0	488.616	3.950	10	30		JHEERN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000102512338	130166150	/nfs/dbraw/zinc/16/61/50/130166150.db2.gz	BMNRDEINCBKBED-UGUGFTGJSA-N	0	0	482.964	3.659	10	30		JHEERN
C=CCOc1ccc(/C=N/N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1	ZINC000008690556	519016598	/nfs/dbraw/zinc/01/65/98/519016598.db2.gz	PIKZZSSQQVXWPF-ZHSVLATLSA-N	0	0	458.490	3.822	10	30		JHEERN
CCOCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000003935046	521667238	/nfs/dbraw/zinc/66/72/38/521667238.db2.gz	FEZHAIGGCZLVGJ-SUYDQAKGSA-N	0	0	476.585	3.901	10	30	in-vitro	JHEERN
O=C(CSc1nnc(NN=Cc2ccc(O)cc2O)[nH]1)Nc1cccc(Cl)c1Cl	ZINC000020429007	527049279	/nfs/dbraw/zinc/04/92/79/527049279.db2.gz	BVMOHHZFVMMXDT-IFRROFPPSA-N	0	0	453.311	3.700	10	30		JHEERN
COc1cc(Br)c(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC	ZINC000048524427	569846169	/nfs/dbraw/zinc/84/61/69/569846169.db2.gz	DLWRQNOJMAISFA-UHFFFAOYSA-N	0	0	452.268	3.786	10	30		JHEERN
CC(C)(C)OC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC1=C2C(=O)CC(C)(C)C1	ZINC000020568307	518775675	/nfs/dbraw/zinc/77/56/75/518775675.db2.gz	WZWYBGRBGPWFNF-HSZRJFAPSA-N	0	0	489.366	3.824	10	30		JHEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OCCCC)=C1N	ZINC000020583279	518877134	/nfs/dbraw/zinc/87/71/34/518877134.db2.gz	YKZLIYLGCXUEHS-SANMLTNESA-N	0	0	450.535	3.644	10	30		JHEERN
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)CSc3ccccc3)CC2)C1=O	ZINC000011784114	519341049	/nfs/dbraw/zinc/34/10/49/519341049.db2.gz	ZOBKRFBYGQBQMA-NDEPHWFRSA-N	0	0	489.641	3.964	10	30		JHEERN
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCc1ccccc1	ZINC000020928510	523443906	/nfs/dbraw/zinc/44/39/06/523443906.db2.gz	GESKCSZPUCQTDA-OEAKJJBVSA-N	0	0	455.492	3.803	10	30		JHEERN
COc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(N(C)C)cc3)c([N+](=O)[O-])c2)cc1	ZINC000009183587	524691156	/nfs/dbraw/zinc/69/11/56/524691156.db2.gz	LWYGZVYUYGJDRL-HZHRSRAPSA-N	0	0	469.523	3.916	10	30		JHEERN
Cc1ccc(Cn2c3nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n3c3ccccc3c2=O)cc1	ZINC000003492151	524770522	/nfs/dbraw/zinc/77/05/22/524770522.db2.gz	WMDFAKQEKBTJLZ-RUZDIDTESA-N	0	0	474.590	3.548	10	30		JHEERN
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000003840776	525935005	/nfs/dbraw/zinc/93/50/05/525935005.db2.gz	URMHTVVFHHCTKN-GBMAJYDNSA-N	0	0	458.628	3.553	10	30	biogenic	JHEERN
Cc1c(N=C2C=C(Br)C(=O)C(Br)=C2)c(=O)n(-c2ccccc2)n1C	ZINC000009086645	554889010	/nfs/dbraw/zinc/88/90/10/554889010.db2.gz	LPJOHGLVGBBLNU-UHFFFAOYSA-N	0	0	451.118	3.697	10	30		JHEERN
C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1	ZINC000013991180	563005464	/nfs/dbraw/zinc/00/54/64/563005464.db2.gz	QZEFIPVIKZTJGM-UHFFFAOYSA-N	0	0	451.573	3.945	10	30		JHEERN
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3C[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]2C3)cc1	ZINC000095742779	569728750	/nfs/dbraw/zinc/72/87/50/569728750.db2.gz	LZNCDALZPSZJOB-YHDSQAASSA-N	0	0	450.578	3.829	10	30		JHEERN
C=CCn1c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2c2ccccc2c1=O	ZINC000003290941	194267261	/nfs/dbraw/zinc/26/72/61/194267261.db2.gz	QBJUXBMQEZGCFS-UHFFFAOYSA-N	0	0	476.587	3.773	10	30		JHEERN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000102627427	130226989	/nfs/dbraw/zinc/22/69/89/130226989.db2.gz	XNQFYEOFVCUMCJ-LSEDRAHMSA-N	0	0	463.515	3.805	10	30		JHEERN
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C(F)(F)F)c1	ZINC000020159698	518463373	/nfs/dbraw/zinc/46/33/73/518463373.db2.gz	TYMGKVGODIGWNX-LSHDLFTRSA-N	0	0	464.263	3.652	10	30		JHEERN
C=CCN(C)C(=O)C[C@@H]1c2nc(-c3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000004260529	518741782	/nfs/dbraw/zinc/74/17/82/518741782.db2.gz	SZIVURIROBGYTL-IGDHQNPBSA-N	0	0	455.624	3.655	10	30		JHEERN
CCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC1=C2C(=O)CC(C)(C)C1	ZINC000020583339	520702826	/nfs/dbraw/zinc/70/28/26/520702826.db2.gz	WZXCPHFROQXNDE-HSZRJFAPSA-N	0	0	489.366	3.826	10	30		JHEERN
COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1	ZINC000009443893	522597446	/nfs/dbraw/zinc/59/74/46/522597446.db2.gz	CWTLGNPXKHSASH-NGCUXHAMSA-N	0	0	472.523	3.599	10	30		JHEERN
O=C(CSc1nnc(NN=Cc2ccc(Br)cc2)[nH]1)c1ccc2c(c1)OCO2	ZINC000020457370	527049195	/nfs/dbraw/zinc/04/91/95/527049195.db2.gz	XMRJQZMEARTIKV-DNTJNYDQSA-N	0	0	460.313	3.717	10	30		JHEERN
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1	ZINC000009373277	527392445	/nfs/dbraw/zinc/39/24/45/527392445.db2.gz	CUWINULYBRRGTA-FYJGNVAPSA-N	0	0	453.505	3.821	10	30		JHEERN
C=C1[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000077291337	569705676	/nfs/dbraw/zinc/70/56/76/569705676.db2.gz	KROVOOOAPHSWCR-FDFHNCONSA-N	0	0	457.534	3.621	10	30	in-vitro	JHEERN
CCOC(=O)c1ccc(-n2c3nc(SCC#N)n(C[C@H]4CCCO4)c(=O)c3sc2=S)cc1	ZINC000003026946	194211739	/nfs/dbraw/zinc/21/17/39/194211739.db2.gz	GXIFVUFNWQFJIM-OAHLLOKOSA-N	0	0	488.616	3.950	10	30		JHEERN
C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CSC)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000003840924	518743160	/nfs/dbraw/zinc/74/31/60/518743160.db2.gz	MFRFSPBNEUBNAC-AAMXNRIPSA-N	0	0	465.685	3.778	10	30		JHEERN
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCN(c2ccccc2OC)CC1	ZINC000012524706	520397050	/nfs/dbraw/zinc/39/70/50/520397050.db2.gz	JMRGYSJIBZRAPH-HIXSDJFHSA-N	0	0	461.360	3.568	10	30		JHEERN
CCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC1=C2C(=O)CC(C)(C)C1	ZINC000020583336	520702310	/nfs/dbraw/zinc/70/23/10/520702310.db2.gz	WZXCPHFROQXNDE-QHCPKHFHSA-N	0	0	489.366	3.826	10	30		JHEERN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2(C)c2ccccc21	ZINC000020568699	522976814	/nfs/dbraw/zinc/97/68/14/522976814.db2.gz	LOLQTJDRGDIDFC-LSSDNNNWSA-N	0	0	468.465	3.527	10	30		JHEERN
COc1ccc(O)c(C=NNc2nnc(SCC(=O)Nc3ccc(C)cc3Br)[nH]2)c1	ZINC000020356956	555787193	/nfs/dbraw/zinc/78/71/93/555787193.db2.gz	ZUHLNBUCPCCXPR-ZVBGSRNCSA-N	0	0	491.371	3.767	10	30		JHEERN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1Cc3ccccc3C[C@]12C(=O)CO	ZINC000004213932	194384957	/nfs/dbraw/zinc/38/49/57/194384957.db2.gz	IAHHOCLLSLZUNW-LDLSTMIQSA-N	0	0	464.577	3.930	10	30	in-man	JHEERN
CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1	ZINC000009138559	518465840	/nfs/dbraw/zinc/46/58/40/518465840.db2.gz	FAHWMSGCFQJFNV-CIAFOILYSA-N	0	0	473.338	3.759	10	30		JHEERN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@H]2[C@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	ZINC000005640821	523361386	/nfs/dbraw/zinc/36/13/86/523361386.db2.gz	JZIQWNPPBKFOPT-OGJCKFRJSA-N	0	0	466.530	3.743	10	30	in-vitro	JHEERN
NS(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1	ZINC000012500194	527314761	/nfs/dbraw/zinc/31/47/61/527314761.db2.gz	ATHRHSRBXUPWDM-WSDLNYQXSA-N	0	0	468.520	3.602	10	30		JHEERN
C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C	ZINC000059779264	290718554	/nfs/dbraw/zinc/71/85/54/290718554.db2.gz	ZLHWPIKKGZWBKR-JFVIVDKRSA-N	0	0	480.601	3.710	10	30		JHEERN
CCN(Cc1ccccc1)c1ccc(CN=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	ZINC000009090951	521374417	/nfs/dbraw/zinc/37/44/17/521374417.db2.gz	CNGCVNNSIDWPEB-BUVRLJJBSA-N	0	0	453.524	3.715	10	30		JHEERN
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]2C3)cc1	ZINC000095742781	569728692	/nfs/dbraw/zinc/72/86/92/569728692.db2.gz	LZNCDALZPSZJOB-GKJHBJHPSA-N	0	0	450.578	3.829	10	30		JHEERN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000102627438	130227105	/nfs/dbraw/zinc/22/71/05/130227105.db2.gz	XNQFYEOFVCUMCJ-AYVZQIDNSA-N	0	0	463.515	3.805	10	30		JHEERN
C#CCN(C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)C1CCCCC1	ZINC000011791475	518252461	/nfs/dbraw/zinc/25/24/61/518252461.db2.gz	SQLOHNDVGMGXGV-LJAQVGFWSA-N	0	0	487.600	3.732	10	30		JHEERN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000009490725	518844662	/nfs/dbraw/zinc/84/46/62/518844662.db2.gz	UTVAZJIMQXFEKZ-NRUNVSGISA-N	0	0	477.605	3.534	10	30		JHEERN
C=CCn1c[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	ZINC000012523933	519273730	/nfs/dbraw/zinc/27/37/30/519273730.db2.gz	NGHXXJLDQZKSBD-UHFFFAOYSA-N	0	0	487.521	3.756	10	30		JHEERN
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccncc4)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000003840920	525934912	/nfs/dbraw/zinc/93/49/12/525934912.db2.gz	ANPRRKGKEFNZCM-LDDDOBROSA-N	0	0	495.649	3.852	10	30	biogenic	JHEERN
CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc2ccccc2c1	ZINC000009139147	518464715	/nfs/dbraw/zinc/46/47/15/518464715.db2.gz	FWBIOIVFBACIGC-XQNSMLJCSA-N	0	0	454.508	3.605	10	30		JHEERN
C=CCOc1cccc2c1cc(C(=O)NCCN1CCOCC1)n2Cc1cc(F)ccc1F	ZINC000035927879	519064080	/nfs/dbraw/zinc/06/40/80/519064080.db2.gz	QGSGRVIHSLEEAF-UHFFFAOYSA-N	0	0	455.505	3.595	10	30		JHEERN
CC1(C)CC2=C(C(=O)C1)[C@]1(c3ccccc3-c3oc(N)nc31)C(=O)N2CC(=O)OCc1ccccc1	ZINC000020568318	520289588	/nfs/dbraw/zinc/28/95/88/520289588.db2.gz	FLGPIRUNAHMFAP-NDEPHWFRSA-N	0	0	483.524	3.752	10	30		JHEERN
CC1=C(C(=O)c2ccccc2)[C@@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C	ZINC000020568996	520829591	/nfs/dbraw/zinc/82/95/91/520829591.db2.gz	PLSNJBHSAMYQEU-DEOSSOPVSA-N	0	0	497.345	3.948	10	30		JHEERN
CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc2c(c1)OCO2	ZINC000020215808	522410314	/nfs/dbraw/zinc/41/03/14/522410314.db2.gz	OTQYUPPEASYLPP-LPYMAVHISA-N	0	0	460.512	3.723	10	30		JHEERN
Cc1csc(NC(=O)CSc2nnc(NN=Cc3cccc(Br)c3)[nH]2)n1	ZINC000020427013	526385901	/nfs/dbraw/zinc/38/59/01/526385901.db2.gz	XBXPTVRTFMIODA-UBKPWBPPSA-N	0	0	452.363	3.509	10	30		JHEERN
O=c1c(C=NN=c2[nH]c3ccccc3s2)c(Sc2nnnn2-c2ccccc2)nc2ccccn21	ZINC000009090220	527448724	/nfs/dbraw/zinc/44/87/24/527448724.db2.gz	SOXMGAMEGWCWKE-ZVHZXABRSA-N	0	0	497.569	3.877	10	30		JHEERN
COc1ccc(C=NN=C2SCC(O)=C2NCc2ccc(OC)c(Br)c2)cc1	ZINC000103603654	569836697	/nfs/dbraw/zinc/83/66/97/569836697.db2.gz	SHWUHZKVPYIYSK-KFQDUJLBSA-N	0	0	462.369	3.673	10	30		JHEERN
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004097474	194377070	/nfs/dbraw/zinc/37/70/70/194377070.db2.gz	HUMXXHTVHHLNRO-KAJVQRHHSA-N	0	0	458.595	3.545	10	30	in-man	JHEERN
C=CCn1c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc2c1=O	ZINC000012427432	519273411	/nfs/dbraw/zinc/27/34/11/519273411.db2.gz	QCQGZVRTFFKRSW-HXUWFJFHSA-N	0	0	491.548	3.683	10	30		JHEERN
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)CSc3ccccc3)CC2)C1=O	ZINC000011784115	519342007	/nfs/dbraw/zinc/34/20/07/519342007.db2.gz	ZOBKRFBYGQBQMA-MUUNZHRXSA-N	0	0	489.641	3.964	10	30		JHEERN
CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br	ZINC000033686805	520798810	/nfs/dbraw/zinc/79/88/10/520798810.db2.gz	KODMVWGBKAJPTB-IFRROFPPSA-N	0	0	457.668	3.794	10	30		JHEERN
COc1ccc(NS(=O)(=O)c2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc2N2CCOCC2)cc1	ZINC000009662899	524685349	/nfs/dbraw/zinc/68/53/49/524685349.db2.gz	WSIAKIAHQHOVOQ-KOEQRZSOSA-N	0	0	496.545	3.991	10	30		JHEERN
CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12	ZINC000005493299	562934035	/nfs/dbraw/zinc/93/40/35/562934035.db2.gz	FFPHAWVFZQFOJA-JDITYXQVSA-N	0	0	491.613	3.941	10	30		JHEERN
COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(CCCN3CCOCC3)C1=O)OCO2	ZINC000100965624	569778037	/nfs/dbraw/zinc/77/80/37/569778037.db2.gz	ILVMJPXSWREJPR-HUOZHCEOSA-N	0	0	481.574	3.750	10	30		JHEERN
CCc1ccccc1/N=C1\S/C(=C\c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C	ZINC000101020962	569779666	/nfs/dbraw/zinc/77/96/66/569779666.db2.gz	BMHOXMKUSSKJLV-CENQWQLUSA-N	0	0	465.575	3.720	10	30		JHEERN
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3C[C@@H](OS(=O)(=O)c4ccc(C)cc4)[C@@H]2C3)cc1	ZINC000215725850	569877582	/nfs/dbraw/zinc/87/75/82/569877582.db2.gz	LZNCDALZPSZJOB-MCEIDBOGSA-N	0	0	450.578	3.829	10	30		JHEERN
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CSC)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000003840926	518742030	/nfs/dbraw/zinc/74/20/30/518742030.db2.gz	MFRFSPBNEUBNAC-RTIIJKHOSA-N	0	0	465.685	3.778	10	30		JHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1	ZINC000020609387	520500226	/nfs/dbraw/zinc/50/02/26/520500226.db2.gz	OCYUWPJOQXDFNO-WOVYWWTOSA-N	0	0	492.366	3.634	10	30		JHEERN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccccc2Br)c([N+](=O)[O-])c1	ZINC000009442790	520797684	/nfs/dbraw/zinc/79/76/84/520797684.db2.gz	ACGVGVJJIQDOAM-XDHOZWIPSA-N	0	0	455.334	3.834	10	30		JHEERN
COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1	ZINC000009443890	522598423	/nfs/dbraw/zinc/59/84/23/522598423.db2.gz	CWTLGNPXKHSASH-BHARLODGSA-N	0	0	472.523	3.599	10	30		JHEERN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@H]2[C@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	ZINC000005640818	523361578	/nfs/dbraw/zinc/36/15/78/523361578.db2.gz	JZIQWNPPBKFOPT-YRASJNLRSA-N	0	0	466.530	3.743	10	30	in-vitro	JHEERN
CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004654844	562933598	/nfs/dbraw/zinc/93/35/98/562933598.db2.gz	XZSVYVIYKBHVMV-FOMYWIRZSA-N	0	0	460.611	3.913	10	30	in-man	JHEERN
C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1	ZINC000012914519	562961032	/nfs/dbraw/zinc/96/10/32/562961032.db2.gz	NRPQELCNMADTOZ-OAQYLSRUSA-N	0	0	483.572	3.582	10	30	investigational	JHEERN
C=C(C)C[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000213170203	569876229	/nfs/dbraw/zinc/87/62/29/569876229.db2.gz	ZXWQFMXXHLZICN-XPWALMASSA-N	0	0	473.614	3.508	10	30		JHEERN
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO	ZINC000004212134	194384889	/nfs/dbraw/zinc/38/48/89/194384889.db2.gz	SOQJPQZCPBDOMF-YCUXZELOSA-N	0	0	496.575	3.760	10	30	in-man	JHEERN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(OC)cc1	ZINC000012622151	195057520	/nfs/dbraw/zinc/05/75/20/195057520.db2.gz	UYLVBBXTWWMATA-VCGVYRDQSA-N	0	0	470.507	3.758	10	30		JHEERN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102507112	130161895	/nfs/dbraw/zinc/16/18/95/130161895.db2.gz	MQGUFFUTYFEIIK-ZCCPQQFYSA-N	0	0	494.588	3.626	10	30		JHEERN
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102528685	130181395	/nfs/dbraw/zinc/18/13/95/130181395.db2.gz	PCOJLRFOSPAFBR-MYXKAAJQSA-N	0	0	464.562	3.536	10	30		JHEERN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102528681	130181461	/nfs/dbraw/zinc/18/14/61/130181461.db2.gz	PCOJLRFOSPAFBR-QQYUXEJHSA-N	0	0	464.562	3.536	10	30		JHEERN
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OC(=O)c1cccs1	ZINC000009561718	521989435	/nfs/dbraw/zinc/98/94/35/521989435.db2.gz	LQSWHPJVLDDFSU-CIAFOILYSA-N	0	0	475.504	3.505	10	30		JHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C(F)(F)F	ZINC000020351251	555780052	/nfs/dbraw/zinc/78/00/52/555780052.db2.gz	MFTVFIXMSFCEPN-SDDDUWNISA-N	0	0	451.441	3.882	10	30		JHEERN
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1csc(N)n1	ZINC000022192281	518464735	/nfs/dbraw/zinc/46/47/35/518464735.db2.gz	MZUXPGJSEQCONL-UFFVCSGVSA-N	0	0	466.932	3.924	10	30		JHEERN
COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1	ZINC000009440301	522597642	/nfs/dbraw/zinc/59/76/42/522597642.db2.gz	HPYPDAHLQCYNRD-UNJCWQMKSA-N	0	0	472.523	3.599	10	30		JHEERN
COCOc1cc(/C=C/C(=O)/C=C/c2cc(OCOC)cc(OCOC)c2)cc(OCOC)c1	ZINC000035985299	563121680	/nfs/dbraw/zinc/12/16/80/563121680.db2.gz	WZNSZBNRYKYIQK-KQQUZDAGSA-N	0	0	474.506	3.913	10	30		JHEERN
C=CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000035446580	569695887	/nfs/dbraw/zinc/69/58/87/569695887.db2.gz	IBUZETMFKFSBEM-UHFFFAOYSA-N	0	0	450.564	3.531	10	30		JHEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	ZINC000137691140	569865224	/nfs/dbraw/zinc/86/52/24/569865224.db2.gz	QUFNYXARENJLGC-SDDDUWNISA-N	0	0	462.340	3.625	10	30		JHEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OCCCC)=C1N	ZINC000020583283	518879559	/nfs/dbraw/zinc/87/95/59/518879559.db2.gz	YKZLIYLGCXUEHS-AREMUKBSSA-N	0	0	450.535	3.644	10	30		JHEERN
CCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000014356462	521430727	/nfs/dbraw/zinc/43/07/27/521430727.db2.gz	NJKUSBJGGNOISX-UFFVCSGVSA-N	0	0	462.484	3.536	10	30		JHEERN
O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1Cl)C1=C(CCCC1=O)N=2	ZINC000003167018	527433636	/nfs/dbraw/zinc/43/36/36/527433636.db2.gz	ASCBZWIVMZHLFX-JCAJYURWSA-N	0	0	465.918	3.530	10	30		JHEERN
CCOC(=O)[C@H]1C(C(=O)NCc2ccccc2)=C(NCc2ccccc2)C(=O)N1C1CCCCC1	ZINC000109417168	569860604	/nfs/dbraw/zinc/86/06/04/569860604.db2.gz	VOOWKHKJPCYYSB-ZQNDHBNSSA-N	0	0	475.589	3.667	10	30		JHEERN
C=C(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000213170261	569876247	/nfs/dbraw/zinc/87/62/47/569876247.db2.gz	ZXWQFMXXHLZICN-DNVJHFABSA-N	0	0	473.614	3.508	10	30		JHEERN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000002704134	194164547	/nfs/dbraw/zinc/16/45/47/194164547.db2.gz	JHSFBTFTNQFKGP-FBHQFGEZSA-N	0	0	480.973	3.626	10	30		JHEERN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000102559268	130208615	/nfs/dbraw/zinc/20/86/15/130208615.db2.gz	HEYIWBWNVHCHPT-HQMFNGAOSA-N	0	0	450.292	3.861	10	30		JHEERN
O=C(Oc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1)c1ccco1	ZINC000030295785	526444356	/nfs/dbraw/zinc/44/43/56/526444356.db2.gz	GJSQVQUKCXYAMW-ONUIUJJFSA-N	0	0	485.504	3.710	10	30		JHEERN
Cc1cc(C#N)cc(CO)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br	ZINC000065747862	569676596	/nfs/dbraw/zinc/67/65/96/569676596.db2.gz	PSEOCSSSLMRMFI-UHFFFAOYSA-N	0	0	451.284	3.901	10	30	in-vitro	JHEERN