smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000002003887	562925520	/nfs/dbraw/zinc/92/55/20/562925520.db2.gz	VZLFAVFWNOZVFM-ZDUSSCGKSA-N	0	0	433.465	0.243	10	0		ICAERN
COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O	ZINC000002004162	562925544	/nfs/dbraw/zinc/92/55/44/562925544.db2.gz	NEPMMBQHELYZIW-OUDBVMHVSA-N	0	0	448.424	0.286	10	0		ICAERN
O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NN1CCOCC1	ZINC000002930809	569426097	/nfs/dbraw/zinc/42/60/97/569426097.db2.gz	CWJSHIPLBBGLJB-UHFFFAOYSA-N	0	0	446.485	0.436	10	0		ICAERN
O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccc(F)cc2)CC1	ZINC000003055147	132261161	/nfs/dbraw/zinc/26/11/61/132261161.db2.gz	HHDPRLWYIOVPJL-UHFFFAOYSA-N	0	0	440.541	0.763	10	0		ICAERN
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(=O)[C@@H]2N(C(C)=O)[C@H]1SC2(C)C	ZINC000003129069	555889949	/nfs/dbraw/zinc/88/99/49/555889949.db2.gz	CCQRJFNCVQYODD-SUJAAXHWSA-N	0	0	431.463	0.407	10	0		ICAERN
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)[C@@H]2N(C(C)=O)[C@H]1SC2(C)C	ZINC000003129070	555889894	/nfs/dbraw/zinc/88/98/94/555889894.db2.gz	CCQRJFNCVQYODD-OWYFMNJBSA-N	0	0	431.463	0.407	10	0		ICAERN
Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000003802201	562938278	/nfs/dbraw/zinc/93/82/78/562938278.db2.gz	LCDBQJZQQFLFGG-QTQZEZTPSA-N	0	0	437.456	0.795	10	0		ICAERN
COc1cc(C(=O)Nc2nc(=O)n([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)cc2F)cc(OC)c1OC	ZINC000003967771	562940203	/nfs/dbraw/zinc/94/02/03/562940203.db2.gz	TVYPSLDUBVTDIS-FUOMVGGVSA-N	0	0	439.396	0.300	10	0	in-man	ICAERN
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1	ZINC000004004870	562940651	/nfs/dbraw/zinc/94/06/51/562940651.db2.gz	XXSIXIMSFICNSB-UHFFFAOYSA-N	0	0	440.481	0.582	10	0		ICAERN
Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1	ZINC000004034950	562940942	/nfs/dbraw/zinc/94/09/42/562940942.db2.gz	KYHLDBMCKOJLHK-UHFFFAOYSA-N	0	0	437.503	0.309	10	0		ICAERN
CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@](C)(OC(C)=O)C[C@@H]2OC(C)=O	ZINC000004098113	560195294	/nfs/dbraw/zinc/19/52/94/560195294.db2.gz	JNLNEIIZZQABDP-ZBWGKUOUSA-N	0	0	438.429	0.936	10	0	in-vitro	ICAERN
CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	ZINC000004099060	560196354	/nfs/dbraw/zinc/19/63/54/560196354.db2.gz	XKHMCCFBVQTJKS-ZCNNSNEGSA-N	0	0	448.564	0.987	10	0	in-vitro	ICAERN
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	ZINC000004099062	560196358	/nfs/dbraw/zinc/19/63/58/560196358.db2.gz	XKHMCCFBVQTJKS-XUVXKRRUSA-N	0	0	448.564	0.987	10	0	in-vitro	ICAERN
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2cncnc2)c1	ZINC000004147147	291311747	/nfs/dbraw/zinc/31/17/47/291311747.db2.gz	NQRAJVNFOQCDBU-WNRNVDISSA-N	0	0	438.448	0.459	10	0	biogenic	ICAERN
O=C(N[C@H]1CCCNC1=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1	ZINC000005414462	291317536	/nfs/dbraw/zinc/31/75/36/291317536.db2.gz	WKRCSTFRVAAHQC-RBUKOAKNSA-N	0	0	441.532	0.710	10	0		ICAERN
Cn1cccc1C(=O)N1CCN(C(=O)c2ccccc2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1	ZINC000005433793	291315813	/nfs/dbraw/zinc/31/58/13/291315813.db2.gz	GUDDGSUWSNKGSA-HKUYNNGSSA-N	0	0	437.500	0.387	10	0		ICAERN
Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1	ZINC000008599097	562954586	/nfs/dbraw/zinc/95/45/86/562954586.db2.gz	AMWFSXJUCDPPEK-UHFFFAOYSA-N	0	0	444.513	0.483	10	0		ICAERN
CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1	ZINC000008636280	291311698	/nfs/dbraw/zinc/31/16/98/291311698.db2.gz	IDUKOWHFQOBZQZ-YUVXSKOASA-N	0	0	445.491	0.817	10	0	biogenic	ICAERN
COc1ccc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)N2CCC(C(N)=O)CC2)C[C@@H](O)[C@@H]3O)cc1	ZINC000008636505	291314238	/nfs/dbraw/zinc/31/42/38/291314238.db2.gz	JVPNHIQRTHNBOU-FLXSYLCISA-N	0	0	448.545	0.413	10	0		ICAERN
Cn1c2ccccc2c2cnn(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c21	ZINC000008932971	569487777	/nfs/dbraw/zinc/48/77/77/569487777.db2.gz	SIXZDWDSJDTCKB-UHFFFAOYSA-N	0	0	439.497	0.895	10	0		ICAERN
Cc1ccc(NC(=O)Cn2ccn(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2=O)cc1	ZINC000009405618	569529973	/nfs/dbraw/zinc/52/99/73/569529973.db2.gz	LYJQSLMEYACVPP-UHFFFAOYSA-N	0	0	442.497	0.847	10	0		ICAERN
Cc1noc(C)c1CCNC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C	ZINC000009503315	569541770	/nfs/dbraw/zinc/54/17/70/569541770.db2.gz	HXNBFVVQUIDSDA-UHFFFAOYSA-N	0	0	448.501	0.365	10	0		ICAERN
CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C	ZINC000009636483	522511795	/nfs/dbraw/zinc/51/17/95/522511795.db2.gz	LPQQMTCAVDEDHA-UHFFFAOYSA-N	0	0	434.449	0.636	10	0		ICAERN
C[C@H]1C[C@H](C)CN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1	ZINC000009636518	562974525	/nfs/dbraw/zinc/97/45/25/562974525.db2.gz	LLKGTCRJGXMBDS-KBPBESRZSA-N	0	0	436.534	0.362	10	0		ICAERN
C[C@@H]1C[C@@H](C)CN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1	ZINC000009636520	525202161	/nfs/dbraw/zinc/20/21/61/525202161.db2.gz	LLKGTCRJGXMBDS-ZIAGYGMSSA-N	0	0	436.534	0.362	10	0		ICAERN
COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1	ZINC000009675783	537124343	/nfs/dbraw/zinc/12/43/43/537124343.db2.gz	RGLNNEDBFRIHQB-UHFFFAOYSA-N	0	0	444.513	0.757	10	0		ICAERN
CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C	ZINC000009961308	569575555	/nfs/dbraw/zinc/57/55/55/569575555.db2.gz	VXKVTOXEONWWBS-UHFFFAOYSA-N	0	0	444.513	0.516	10	0		ICAERN
CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C)c1ccccc1	ZINC000009961341	569575637	/nfs/dbraw/zinc/57/56/37/569575637.db2.gz	UWYAZHZXNMHGSL-UHFFFAOYSA-N	0	0	444.513	0.911	10	0		ICAERN
COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)CCN2CCOCC2)c(OC)c1	ZINC000011933633	556377284	/nfs/dbraw/zinc/37/72/84/556377284.db2.gz	ORVGNEQZXVYOKJ-IBGZPJMESA-N	0	0	434.537	0.185	10	0		ICAERN
COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCN2CCOCC2)c(OC)c1	ZINC000011933634	556377275	/nfs/dbraw/zinc/37/72/75/556377275.db2.gz	ORVGNEQZXVYOKJ-LJQANCHMSA-N	0	0	434.537	0.185	10	0		ICAERN
COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N1CCCN(c2ncccn2)CC1	ZINC000012298441	524452004	/nfs/dbraw/zinc/45/20/04/524452004.db2.gz	CLHSYNQMTGSJOF-IBGZPJMESA-N	0	0	438.532	0.915	10	0		ICAERN
COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N1CCCN(c2ncccn2)CC1	ZINC000012298442	524451460	/nfs/dbraw/zinc/45/14/60/524451460.db2.gz	CLHSYNQMTGSJOF-LJQANCHMSA-N	0	0	438.532	0.915	10	0		ICAERN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]12COC(=O)[C@H](N1C(C)=O)C(C)(C)S2	ZINC000012367719	519756451	/nfs/dbraw/zinc/75/64/51/519756451.db2.gz	OTINWLQLIDLIKI-YRBFXIGRSA-N	0	0	431.463	0.409	10	0		ICAERN
CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1	ZINC000012378144	562981894	/nfs/dbraw/zinc/98/18/94/562981894.db2.gz	DLDXCWCZSSQYNL-UHFFFAOYSA-N	0	0	426.454	0.986	10	0		ICAERN
COc1cc2c(cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)occ(-c1ccc(O)cc1)c2=O	ZINC000012495612	571694751	/nfs/dbraw/zinc/69/47/51/571694751.db2.gz	OZBAVEKZGSOMOJ-SSXICUSMSA-N	0	0	446.408	0.353	10	0	endogenous,in-man	ICAERN
COc1ccc(-c2cc(O)c3c(=O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3o2)cc1	ZINC000013514950	291313757	/nfs/dbraw/zinc/31/37/57/291313757.db2.gz	NLZCOTZRUWYPTP-VOFPXKNKSA-N	0	0	446.408	0.353	10	0	biogenic,in-vitro	ICAERN
Nc1nc(OCCc2cccc3ccccc32)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013815180	563009314	/nfs/dbraw/zinc/00/93/14/563009314.db2.gz	YYSHRNQNOWOELU-QTQZEZTPSA-N	0	0	437.456	0.795	10	0		ICAERN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Oc1c[nH]c2cc(Cl)c(Br)cc12	ZINC000015205866	519691184	/nfs/dbraw/zinc/69/11/84/519691184.db2.gz	GJFJDKFSKAEJGX-CQJMVSDSSA-N	0	0	449.685	0.906	10	0		ICAERN
COc1ccc2c(c1)O[C@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21	ZINC000015657754	291314663	/nfs/dbraw/zinc/31/46/63/291314663.db2.gz	PVEMGMOWXQUWRD-NJAOXFEXSA-N	0	0	432.425	0.484	10	0	biogenic,in-vitro	ICAERN
COc1ccc(O[C@@H]2C=C(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@H]2O)cc1	ZINC000015675332	524983333	/nfs/dbraw/zinc/98/33/33/524983333.db2.gz	CCVRNXGHBVVNJT-DOIPELPJSA-N	0	0	442.468	0.413	10	0		ICAERN
COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN21	ZINC000015708700	522834064	/nfs/dbraw/zinc/83/40/64/522834064.db2.gz	KJCVJXPRDASSDP-NMLBUPMWSA-N	0	0	428.533	0.775	10	0	biogenic	ICAERN
COCCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000015868894	556559691	/nfs/dbraw/zinc/55/96/91/556559691.db2.gz	ZVWDNYDTGSLBAY-UHFFFAOYSA-N	0	0	425.960	0.212	10	0		ICAERN
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)C1	ZINC000015895373	563018343	/nfs/dbraw/zinc/01/83/43/563018343.db2.gz	HVKYEAWVKUJXKK-GUDVDZBRSA-N	0	0	430.615	0.760	10	0		ICAERN
C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCOCC3)C2)C1	ZINC000015895377	563018356	/nfs/dbraw/zinc/01/83/56/563018356.db2.gz	HVKYEAWVKUJXKK-CEXWTWQISA-N	0	0	430.615	0.760	10	0		ICAERN
CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C	ZINC000015943952	563020035	/nfs/dbraw/zinc/02/00/35/563020035.db2.gz	OXUAYOSEEOMPIT-UHFFFAOYSA-N	0	0	434.449	0.636	10	0		ICAERN
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1	ZINC000015943954	525045130	/nfs/dbraw/zinc/04/51/30/525045130.db2.gz	JKPOLYTZUKCRJO-UHFFFAOYSA-N	0	0	430.486	0.805	10	0		ICAERN
C[C@@H]1C[C@H](C)CN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1	ZINC000015943962	525371536	/nfs/dbraw/zinc/37/15/36/525371536.db2.gz	LLKGTCRJGXMBDS-OKILXGFUSA-N	0	0	436.534	0.362	10	0		ICAERN
COC(=O)C1=c2oc(=O)/c(=C\c3ccc(O)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(O)cc1	ZINC000020220446	557000400	/nfs/dbraw/zinc/00/04/00/557000400.db2.gz	DPYONNFBZBYKNL-AAGJOFLKSA-N	0	0	447.403	0.710	10	0		ICAERN
COC(=O)C1=c2oc(=O)/c(=C\c3ccc(O)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(O)cc1	ZINC000020220447	557000498	/nfs/dbraw/zinc/00/04/98/557000498.db2.gz	DPYONNFBZBYKNL-KMPOOHAWSA-N	0	0	447.403	0.710	10	0		ICAERN
COC(=O)CC1=C(C(=O)OC)[C@@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OC	ZINC000020220477	557000411	/nfs/dbraw/zinc/00/04/11/557000411.db2.gz	XNLLALDAYZANFI-OAQYLSRUSA-N	0	0	441.396	0.529	10	0		ICAERN
COC(=O)CC1=C(C(=O)OC)[C@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OC	ZINC000020220478	557000430	/nfs/dbraw/zinc/00/04/30/557000430.db2.gz	XNLLALDAYZANFI-NRFANRHFSA-N	0	0	441.396	0.529	10	0		ICAERN
COCCOC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC(CC(=O)OC)=C2C(=O)OC	ZINC000020227747	557001024	/nfs/dbraw/zinc/00/10/24/557001024.db2.gz	HJTRNLMEKSGLGI-NRFANRHFSA-N	0	0	446.412	0.257	10	0		ICAERN
COCCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC(CC(=O)OC)=C2C(=O)OC	ZINC000020227749	557000997	/nfs/dbraw/zinc/00/09/97/557000997.db2.gz	HJTRNLMEKSGLGI-OAQYLSRUSA-N	0	0	446.412	0.257	10	0		ICAERN
Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)nc1	ZINC000020327507	525037638	/nfs/dbraw/zinc/03/76/38/525037638.db2.gz	QAMOLRRWSDCJQI-UHFFFAOYSA-N	0	0	431.474	0.248	10	0		ICAERN
CCN1CCN(C(=O)Cn2c3ccc(S(=O)(=O)N4CCCCC4)cc3oc2=O)CC1	ZINC000020356748	557010791	/nfs/dbraw/zinc/01/07/91/557010791.db2.gz	UWNQSCJXSOZHDT-UHFFFAOYSA-N	0	0	436.534	0.933	10	0		ICAERN
NC(=O)C1=c2oc(=O)/c(=C\c3ccc(O)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(O)cc1	ZINC000020457388	526854306	/nfs/dbraw/zinc/85/43/06/526854306.db2.gz	CFLOJZCTEIXFNF-AAWPKVBNSA-N	0	0	432.392	0.022	10	0		ICAERN
NC(=O)C1=c2oc(=O)/c(=C\c3ccc(O)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(O)cc1	ZINC000020457389	526853277	/nfs/dbraw/zinc/85/32/77/526853277.db2.gz	CFLOJZCTEIXFNF-HNRFISLBSA-N	0	0	432.392	0.022	10	0		ICAERN
O=C1COc2ccc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)cc2N1	ZINC000020491550	527014947	/nfs/dbraw/zinc/01/49/47/527014947.db2.gz	PINXCVBBNLSLAK-UHFFFAOYSA-N	0	0	429.454	0.620	10	0		ICAERN
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccc2c(c1)OCCO2	ZINC000020511142	525267199	/nfs/dbraw/zinc/26/71/99/525267199.db2.gz	SMXIGCAJAHXRAQ-NVXWUHKLSA-N	0	0	439.534	0.924	10	0		ICAERN
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccc2c(c1)OCCO2	ZINC000020511144	525137994	/nfs/dbraw/zinc/13/79/94/525137994.db2.gz	SMXIGCAJAHXRAQ-DOTOQJQBSA-N	0	0	439.534	0.924	10	0		ICAERN
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccc2c(c1)OCCO2	ZINC000020511146	525290696	/nfs/dbraw/zinc/29/06/96/525290696.db2.gz	SMXIGCAJAHXRAQ-WBVHZDCISA-N	0	0	439.534	0.924	10	0		ICAERN
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1)c1ccc2c(c1)OCCO2	ZINC000020511148	525173256	/nfs/dbraw/zinc/17/32/56/525173256.db2.gz	SMXIGCAJAHXRAQ-RDJZCZTQSA-N	0	0	439.534	0.924	10	0		ICAERN
O=CN(CN1C(=O)c2ccccc2S1(=O)=O)CN1C(=O)c2ccccc2S1(=O)=O	ZINC000020530814	527139806	/nfs/dbraw/zinc/13/98/06/527139806.db2.gz	NBMQOUQXWHGVRR-UHFFFAOYSA-N	0	0	435.439	0.049	10	0		ICAERN
CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3cccnc3)n2-c2oc(N)nc2[C@@H]1c1cccnc1	ZINC000020549759	519742468	/nfs/dbraw/zinc/74/24/68/519742468.db2.gz	ARDCKDFIKOMAGZ-HTRKUNOGSA-N	0	0	445.435	0.867	10	0		ICAERN
CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3cccnc3)n2-c2oc(N)nc2[C@H]1c1cccnc1	ZINC000020549761	519742500	/nfs/dbraw/zinc/74/25/00/519742500.db2.gz	ARDCKDFIKOMAGZ-LRQZKABGSA-N	0	0	445.435	0.867	10	0		ICAERN
CCCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(CC(=O)OC)=C2C(=O)OC	ZINC000020583433	520703040	/nfs/dbraw/zinc/70/30/40/520703040.db2.gz	SYKGNDDVROSVJS-QFIPXVFZSA-N	0	0	444.440	0.950	10	0		ICAERN
CCCCOC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)NC(CC(=O)OC)=C2C(=O)OC	ZINC000020583437	520702711	/nfs/dbraw/zinc/70/27/11/520702711.db2.gz	SYKGNDDVROSVJS-JOCHJYFZSA-N	0	0	444.440	0.950	10	0		ICAERN
CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC	ZINC000020609248	520528865	/nfs/dbraw/zinc/52/88/65/520528865.db2.gz	FPSIRDDZQGQVDS-NRFANRHFSA-N	0	0	430.413	0.655	10	0		ICAERN
CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC	ZINC000020609249	520528440	/nfs/dbraw/zinc/52/84/40/520528440.db2.gz	FPSIRDDZQGQVDS-OAQYLSRUSA-N	0	0	430.413	0.655	10	0		ICAERN
CCOC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(CC(=O)OC)=C2C(=O)OC	ZINC000020609266	520528056	/nfs/dbraw/zinc/52/80/56/520528056.db2.gz	NAXRFGUFNKEHDF-NRFANRHFSA-N	0	0	430.413	0.655	10	0		ICAERN
CCOC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(CC(=O)OC)=C2C(=O)OC	ZINC000020609267	520528776	/nfs/dbraw/zinc/52/87/76/520528776.db2.gz	NAXRFGUFNKEHDF-OAQYLSRUSA-N	0	0	430.413	0.655	10	0		ICAERN
CCOC(=O)C1=C(C)OC(=O)[C@]12c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OC	ZINC000020609472	520505983	/nfs/dbraw/zinc/50/59/83/520505983.db2.gz	OFKZTQZZDXAIHY-OAQYLSRUSA-N	0	0	430.413	0.655	10	0		ICAERN
CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OC	ZINC000020609473	520505606	/nfs/dbraw/zinc/50/56/06/520505606.db2.gz	OFKZTQZZDXAIHY-NRFANRHFSA-N	0	0	430.413	0.655	10	0		ICAERN
CCOC(=O)C1=C(C)OC(=O)[C@]12c1ccccc1N(CC(N)=O)C(N)=C2C(=O)OCC	ZINC000020609480	520505992	/nfs/dbraw/zinc/50/59/92/520505992.db2.gz	GDCCEUQYYSRQCL-OAQYLSRUSA-N	0	0	429.429	0.357	10	0		ICAERN
CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1N(CC(N)=O)C(N)=C2C(=O)OCC	ZINC000020609481	520506024	/nfs/dbraw/zinc/50/60/24/520506024.db2.gz	GDCCEUQYYSRQCL-NRFANRHFSA-N	0	0	429.429	0.357	10	0		ICAERN
CCOC(=O)C1=c2oc(=O)/c(=C\c3cccnc3)n2-c2oc(N)nc2[C@@H]1c1cccnc1	ZINC000020609540	520545329	/nfs/dbraw/zinc/54/53/29/520545329.db2.gz	VDAFUHCCIQNLMH-AAWPKVBNSA-N	0	0	431.408	0.479	10	0		ICAERN
CCOC(=O)C1=c2oc(=O)/c(=C\c3cccnc3)n2-c2oc(N)nc2[C@H]1c1cccnc1	ZINC000020609541	520544631	/nfs/dbraw/zinc/54/46/31/520544631.db2.gz	VDAFUHCCIQNLMH-HNRFISLBSA-N	0	0	431.408	0.479	10	0		ICAERN
CCOC(=O)C1=c2oc(=O)/c(=C\c3ccncc3)n2-c2oc(N)nc2[C@@H]1c1ccncc1	ZINC000020609546	520548038	/nfs/dbraw/zinc/54/80/38/520548038.db2.gz	FLMJANDEWCXULZ-ATGUSINASA-N	0	0	431.408	0.479	10	0		ICAERN
CCOC(=O)C1=c2oc(=O)/c(=C\c3ccncc3)n2-c2oc(N)nc2[C@H]1c1ccncc1	ZINC000020609547	520546312	/nfs/dbraw/zinc/54/63/12/520546312.db2.gz	FLMJANDEWCXULZ-GOFCXVBSSA-N	0	0	431.408	0.479	10	0		ICAERN
CCN1CCN(C(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)CC1	ZINC000021635907	521667963	/nfs/dbraw/zinc/66/79/63/521667963.db2.gz	AENCYFAGSFNVJL-FQEVSTJZSA-N	0	0	434.562	0.913	10	0		ICAERN
CCN1CCN(C(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)CC1	ZINC000021635914	521669100	/nfs/dbraw/zinc/66/91/00/521669100.db2.gz	AENCYFAGSFNVJL-HXUWFJFHSA-N	0	0	434.562	0.913	10	0		ICAERN
Cc1nn(C)c(C)c1CNC(=O)Cn1c2cccnc2n(Cc2ccncc2)c(=O)c1=O	ZINC000021716287	527632918	/nfs/dbraw/zinc/63/29/18/527632918.db2.gz	AVEFVTQCZVGXIQ-UHFFFAOYSA-N	0	0	433.472	0.668	10	0		ICAERN
O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)C[C@@H]1CCCO1	ZINC000021920405	527397597	/nfs/dbraw/zinc/39/75/97/527397597.db2.gz	RDXDNGDZKKNQOM-KRWDZBQOSA-N	0	0	438.506	0.705	10	0		ICAERN
O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccco1)C[C@H]1CCCO1	ZINC000021920412	527397584	/nfs/dbraw/zinc/39/75/84/527397584.db2.gz	RDXDNGDZKKNQOM-QGZVFWFLSA-N	0	0	438.506	0.705	10	0		ICAERN
C[N@@H+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc13	ZINC000021981188	569587185	/nfs/dbraw/zinc/58/71/85/569587185.db2.gz	YQAUTKINOXBFCA-CMMFVDGISA-N	0	0	433.501	0.646	10	0	endogenous,world	ICAERN
C[NH+](C)C[C@@H](c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1	ZINC000021981413	521829412	/nfs/dbraw/zinc/82/94/12/521829412.db2.gz	GRDOISGIGBUYGA-NKGNIGRLSA-N	0	0	439.505	0.298	10	0	in-vitro	ICAERN
C[NH+](C)C[C@@H](c1ccc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1	ZINC000021981417	521827349	/nfs/dbraw/zinc/82/73/49/521827349.db2.gz	GRDOISGIGBUYGA-SFCTXJNXSA-N	0	0	439.505	0.298	10	0		ICAERN
COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000022055406	523997142	/nfs/dbraw/zinc/99/71/42/523997142.db2.gz	XQFWBDXNLSIFNE-SXFAUFNYSA-N	0	0	444.392	0.525	10	0	in-vitro	ICAERN
COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](c2ccc(O)cc2)C3)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000022058394	523807112	/nfs/dbraw/zinc/80/71/12/523807112.db2.gz	ZEZSLHMBYSHSIA-BIKBTSRCSA-N	0	0	432.425	0.470	10	0		ICAERN
COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](c2ccc(O)cc2)C3)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000022058398	523997331	/nfs/dbraw/zinc/99/73/31/523997331.db2.gz	ZEZSLHMBYSHSIA-MWIPMSFOSA-N	0	0	432.425	0.470	10	0		ICAERN
C[NH2+]CC[C@@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1C)c1ccccc1	ZINC000022060306	522017247	/nfs/dbraw/zinc/01/72/47/522017247.db2.gz	DJWNPJFKTPNTAE-AJYYVVFWSA-N	0	0	447.484	0.996	10	0	in-vitro	ICAERN
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c3nc(I)nc4N)[C@H]2O1	ZINC000022061441	520611954	/nfs/dbraw/zinc/61/19/54/520611954.db2.gz	KNWSBURSUIDKHK-ICQCTTRCSA-N	0	0	433.206	0.423	10	0		ICAERN
CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c3nc(I)nc4N)[C@H]2O1	ZINC000022061444	520612549	/nfs/dbraw/zinc/61/25/49/520612549.db2.gz	KNWSBURSUIDKHK-LEIICMHDSA-N	0	0	433.206	0.423	10	0	in-vitro	ICAERN
CCNc1nc(-n2cc(-c3ccccn3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000028394458	563054561	/nfs/dbraw/zinc/05/45/61/563054561.db2.gz	CSZTXEWLZCFIMW-NVQRDWNXSA-N	0	0	438.448	0.117	10	0		ICAERN
Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000028763501	581095942	/nfs/dbraw/zinc/09/59/42/581095942.db2.gz	LCDBQJZQQFLFGG-DKXUYOFUSA-N	0	0	437.456	0.795	10	0		ICAERN
Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000028763504	569420390	/nfs/dbraw/zinc/42/03/90/569420390.db2.gz	LCDBQJZQQFLFGG-LAVAIGHBSA-N	0	0	437.456	0.795	10	0	in-vitro	ICAERN
CC(C)[NH2+]C[C@@H](COc1cccc2ccccc21)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000031391273	556523380	/nfs/dbraw/zinc/52/33/80/556523380.db2.gz	PCALHJGQCKATMK-QBUJOIIVSA-N	0	0	435.473	0.494	10	0	in-vitro	ICAERN
CC(C)[NH2+]C[C@H](COc1cccc2ccccc21)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000031391277	556523370	/nfs/dbraw/zinc/52/33/70/556523370.db2.gz	PCALHJGQCKATMK-CYCKLWOHSA-N	0	0	435.473	0.494	10	0	in-vitro	ICAERN
CC(=O)O[C@H]1O[C@H](Cn2nnc3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000032106905	569257488	/nfs/dbraw/zinc/25/74/88/569257488.db2.gz	YKPQHCBSLVEDQH-OBKDMQGPSA-N	0	0	449.416	0.514	10	0		ICAERN
COC(=O)c1nnn([C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H]2COC(C)(C)O2)c1C(=O)OC	ZINC000032106912	569257484	/nfs/dbraw/zinc/25/74/84/569257484.db2.gz	AZOONTUCRRGUBW-OIDSJXKGSA-N	0	0	427.410	0.420	10	0		ICAERN
COC(=O)c1nnn([C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)c1C(=O)OC	ZINC000032106914	569257532	/nfs/dbraw/zinc/25/75/32/569257532.db2.gz	AZOONTUCRRGUBW-ZAFRWZTRSA-N	0	0	427.410	0.420	10	0		ICAERN
CC(=O)NC[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000032107270	569257494	/nfs/dbraw/zinc/25/74/94/569257494.db2.gz	GSCITSAHFDEGCR-ONUIULTDSA-N	0	0	436.461	0.432	10	0		ICAERN
Cn1c(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)nc2c1n(C)c(=O)n(C)c2=O	ZINC000033274178	527079907	/nfs/dbraw/zinc/07/99/07/527079907.db2.gz	AMPBCTKXPAITFQ-UHFFFAOYSA-N	0	0	439.881	0.427	10	0		ICAERN
CC[C@@H](C)NC(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCC(=O)NCC(C)C	ZINC000033291957	522174447	/nfs/dbraw/zinc/17/44/47/522174447.db2.gz	GZFYYAXBDJZUKT-OAHLLOKOSA-N	0	0	442.520	0.888	10	0		ICAERN
CC(C)CNC(=O)CCn1c2nn(CC(=O)NC(C)C)c(=O)n2c2ccccc2c1=O	ZINC000033291972	519733635	/nfs/dbraw/zinc/73/36/35/519733635.db2.gz	SLULOMUDBZXTGG-UHFFFAOYSA-N	0	0	428.493	0.498	10	0		ICAERN
COCCCNC(=O)C1CCN(c2ncccc2S(=O)(=O)N2CCOCC2)CC1	ZINC000033301111	523313352	/nfs/dbraw/zinc/31/33/52/523313352.db2.gz	DAOYLXLCJUCSIZ-UHFFFAOYSA-N	0	0	426.539	0.472	10	0		ICAERN
Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000034383072	581095925	/nfs/dbraw/zinc/09/59/25/581095925.db2.gz	LCDBQJZQQFLFGG-VZRKHXGSSA-N	0	0	437.456	0.795	10	0		ICAERN
CNc1nc(-n2cc(CC3CCCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000035075341	563089153	/nfs/dbraw/zinc/08/91/53/563089153.db2.gz	AWIAIAVIESJHNP-NVQRDWNXSA-N	0	0	444.496	0.183	10	0		ICAERN
Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000035079914	563089360	/nfs/dbraw/zinc/08/93/60/563089360.db2.gz	HOAHIHGOMCBTFW-VMRWEBHKSA-N	0	0	440.349	0.143	10	0		ICAERN
CC(C)OCCCNC(=O)[C@]1(C)Cn2cnc(C(=O)N3CCOCC3)c2C(=O)N1C1CC1	ZINC000035504891	519764139	/nfs/dbraw/zinc/76/41/39/519764139.db2.gz	SIMOEVVSMYHWRM-QFIPXVFZSA-N	0	0	447.536	0.664	10	0		ICAERN
Cc1cccc(C(=O)N(CCCN2CCCC2=O)CCS(=O)(=O)N2CCNCC2)c1	ZINC000035512153	524164835	/nfs/dbraw/zinc/16/48/35/524164835.db2.gz	YTEIWSCOTQNTFK-UHFFFAOYSA-N	0	0	436.578	0.685	10	0		ICAERN
COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)N1CCCC1)C2	ZINC000035911180	525551517	/nfs/dbraw/zinc/55/15/17/525551517.db2.gz	FNQYFYJVLNONHJ-IFMALSPDSA-N	0	0	442.560	0.839	10	0		ICAERN
C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)C1	ZINC000036208090	563092003	/nfs/dbraw/zinc/09/20/03/563092003.db2.gz	HVKYEAWVKUJXKK-OTWHNJEPSA-N	0	0	430.615	0.760	10	0		ICAERN
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)C1	ZINC000036208094	563092066	/nfs/dbraw/zinc/09/20/66/563092066.db2.gz	HVKYEAWVKUJXKK-QRVBRYPASA-N	0	0	430.615	0.760	10	0		ICAERN
COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](c2ccc(O)cc2)C3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000044020170	557183849	/nfs/dbraw/zinc/18/38/49/557183849.db2.gz	ZEZSLHMBYSHSIA-KCJGJNNJSA-N	0	0	432.425	0.470	10	0	in-vitro	ICAERN
COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H](c2ccc(O)cc2)C3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000044020175	557184001	/nfs/dbraw/zinc/18/40/01/557184001.db2.gz	ZEZSLHMBYSHSIA-ZQUMRXHJSA-N	0	0	432.425	0.470	10	0	in-vitro	ICAERN
CC1(C)O[C@H]2[C@H](n3cnc4c3nc(I)nc4N)O[C@H](CO)[C@@H]2O1	ZINC000044021078	568745791	/nfs/dbraw/zinc/74/57/91/568745791.db2.gz	KNWSBURSUIDKHK-GZCUOZMLSA-N	0	0	433.206	0.423	10	0	in-vitro	ICAERN
O=C(c1ccccc1F)N(CCCN1CCOCC1)CCS(=O)(=O)N1CCNCC1	ZINC000046140825	556691857	/nfs/dbraw/zinc/69/18/57/556691857.db2.gz	NFNHIRPVKMFGBU-UHFFFAOYSA-N	0	0	442.557	0.225	10	0		ICAERN
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1nc2c(c(=O)n(C)c(=O)n2C)n1C	ZINC000048546594	569258227	/nfs/dbraw/zinc/25/82/27/569258227.db2.gz	RPTRTAZQDYZDFS-UHFFFAOYSA-N	0	0	445.476	0.332	10	0		ICAERN
CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000064560852	563156259	/nfs/dbraw/zinc/15/62/59/563156259.db2.gz	XJIKZTRKGPDDDC-BZSNNMDCSA-N	0	0	436.578	0.598	10	0		ICAERN
Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000065747959	569297037	/nfs/dbraw/zinc/29/70/37/569297037.db2.gz	LCDBQJZQQFLFGG-CNTRQJEFSA-N	0	0	437.456	0.795	10	0	in-vitro	ICAERN
C[N@@H+]1CCc2cccc3c2[C@H]1Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1-3	ZINC000077271761	569293126	/nfs/dbraw/zinc/29/31/26/569293126.db2.gz	PMDWDAGKJPXGPP-PBKSRAKCSA-N	0	0	443.452	0.415	10	0	in-vitro	ICAERN
COC(=O)c1ccc(OCc2ccccc2)c(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077272785	569293118	/nfs/dbraw/zinc/29/31/18/569293118.db2.gz	ZJSHSCULHYLTPE-KSSXRGRSSA-N	0	0	448.424	0.412	10	0	in-vitro	ICAERN
CC(=O)N[C@@H]1[C@@H](O)O[C@](Br)(CO)[C@@](O)(Cl)[C@@]1(O)c1c[nH]c2ccccc21	ZINC000078514303	557006129	/nfs/dbraw/zinc/00/61/29/557006129.db2.gz	IUBBGXGHIPHYJM-JKJDWNRSSA-N	0	0	449.685	0.220	10	0		ICAERN
Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000080013365	581095927	/nfs/dbraw/zinc/09/59/27/581095927.db2.gz	LCDBQJZQQFLFGG-LNNXQNCSSA-N	0	0	437.456	0.795	10	0		ICAERN
CC(=O)N[C@H]1[C@H](O)O[C@](Br)(CO)[C@@](O)(Cl)[C@@]1(O)n1ccc2ccccc21	ZINC000087492958	557114275	/nfs/dbraw/zinc/11/42/75/557114275.db2.gz	FKFPYCRMFUHFET-GCSSGZNBSA-N	0	0	449.685	0.151	10	0		ICAERN
CN1CCN(C(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccc4c(c3)OCO4)CN(C)C(=O)C2)CC1	ZINC000096113244	291312043	/nfs/dbraw/zinc/31/20/43/291312043.db2.gz	LWTXBWOCBIIKIE-QZTJIDSGSA-N	0	0	444.532	0.936	10	0	biogenic	ICAERN
CS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	ZINC000096170071	563195535	/nfs/dbraw/zinc/19/55/35/563195535.db2.gz	PFDUPXGEXSITJW-UHFFFAOYSA-N	0	0	431.522	0.975	10	0		ICAERN
CC(=O)OC[C@H]1O[C@H](OBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000097439041	568619036	/nfs/dbraw/zinc/61/90/36/568619036.db2.gz	JTFAKPNGYYKSTO-MBJXGIAVSA-N	0	0	427.200	0.396	10	0		ICAERN
CC(C)(C)OC(=O)CNC(=O)C(NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC(C)(C)C	ZINC000101646869	557292404	/nfs/dbraw/zinc/29/24/04/557292404.db2.gz	UTNMZRQXGAMGBB-UHFFFAOYSA-N	0	0	445.513	0.796	10	0	in-vitro	ICAERN
Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O	ZINC000225509987	291315500	/nfs/dbraw/zinc/31/55/00/291315500.db2.gz	VZBBYOGVQJJFOV-JKMAKKBCSA-N	0	0	440.504	0.843	10	0	biogenic	ICAERN
CCOC(=O)/C=C1/SCC(=O)N1C[C@@H](O)CN1C(=O)CS/C1=C\C(=O)OCC	ZINC000253416810	520400377	/nfs/dbraw/zinc/40/03/77/520400377.db2.gz	JRVJYHWLYRPMBQ-GUGJZKGHSA-N	0	0	430.504	0.307	10	0		ICAERN
CCOC(=O)/C=C1/SCC(=O)N1C[C@H](O)CN1C(=O)CS/C1=C\C(=O)OCC	ZINC000253416811	520400804	/nfs/dbraw/zinc/40/08/04/520400804.db2.gz	JRVJYHWLYRPMBQ-XNGINCPZSA-N	0	0	430.504	0.307	10	0		ICAERN
CCOC(=O)[C@H](N)Cn1cnc(I)c1I	ZINC000308956495	556718577	/nfs/dbraw/zinc/71/85/77/556718577.db2.gz	YVEBXNZHHIQYNA-RXMQYKEDSA-N	0	0	435.003	0.983	10	0		ICAERN
CCOC(=O)[C@@H](N)Cn1cnc(I)c1I	ZINC000308956496	557317209	/nfs/dbraw/zinc/31/72/09/557317209.db2.gz	YVEBXNZHHIQYNA-YFKPBYRVSA-N	0	0	435.003	0.983	10	0		ICAERN
CN[C@H](Cn1cnc(I)c1I)C(=O)OC	ZINC000308959331	556718833	/nfs/dbraw/zinc/71/88/33/556718833.db2.gz	ZYTRMOQXKOXVSL-RXMQYKEDSA-N	0	0	435.003	0.853	10	0		ICAERN
CN[C@@H](Cn1cnc(I)c1I)C(=O)OC	ZINC000308959332	556718789	/nfs/dbraw/zinc/71/87/89/556718789.db2.gz	ZYTRMOQXKOXVSL-YFKPBYRVSA-N	0	0	435.003	0.853	10	0		ICAERN
COC(=O)[C@](C)(N)Cn1cnc(I)c1I	ZINC000379776308	568615282	/nfs/dbraw/zinc/61/52/82/568615282.db2.gz	CVGVGKSCDSYCFM-MRVPVSSYSA-N	0	0	435.003	0.983	10	0		ICAERN
COC(=O)[C@@](C)(N)Cn1cnc(I)c1I	ZINC000379776319	568615330	/nfs/dbraw/zinc/61/53/30/568615330.db2.gz	CVGVGKSCDSYCFM-QMMMGPOBSA-N	0	0	435.003	0.983	10	0		ICAERN