smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)NC=C1C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000005795128	406736457	/nfs/dbraw/zinc/73/64/57/406736457.db2.gz	IQUBPUJWFPDUMW-GHXNOFRVSA-N	-1	0	301.302	1.111	40	10		DDCBRM
CCc1nc2n(n1)[C@H](c1ccc(O)c(O)c1)CC(C(=O)[O-])=N2	ZINC000102334180	407321643	/nfs/dbraw/zinc/32/16/43/407321643.db2.gz	PDYBUZUBXICOLZ-VIFPVBQESA-N	-1	0	302.290	1.235	40	10		DDCBRM
Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1C(C)(C)C	ZINC000408587812	418809918	/nfs/dbraw/zinc/80/99/18/418809918.db2.gz	AHGKUINUNAYTCW-KPKJPENVSA-N	-1	0	319.361	1.837	40	10		DDCBRM
CCN1C(=O)[N-]C(=O)/C(=C\c2cc(C)n(CCOC)c2C)C1=O	ZINC000006512441	406738867	/nfs/dbraw/zinc/73/88/67/406738867.db2.gz	CLMUVJGAVMKNDN-UKTHLTGXSA-N	-1	0	319.361	1.233	40	10		DDCBRM
Cc1ccc2[nH]c(=NC=C3C(=O)[N-]C(=O)N(C)C3=O)sc2c1	ZINC000408534837	418809895	/nfs/dbraw/zinc/80/98/95/418809895.db2.gz	RLJSCRNXZDFNNO-SOFGYWHQSA-N	-1	0	316.342	1.609	40	10		DDCBRM
Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(C)n1C	ZINC000409392377	301035273	/nfs/dbraw/zinc/03/52/73/301035273.db2.gz	LTTBWSVVNQEYIC-NTEUORMPSA-N	-1	0	324.340	1.703	40	10		DDCBRM
Nc1ncnc2nc(N=Nc3ccc(S(=O)(=O)[O-])cc3)[nH]c21	ZINC000104334452	295375285	/nfs/dbraw/zinc/37/52/85/295375285.db2.gz	UODCGYAALBSTPF-ZCXUNETKSA-N	-1	0	319.306	1.597	40	10		DDCBRM
CCc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)CC(C(=O)[O-])=N2	ZINC000102334163	193875768	/nfs/dbraw/zinc/87/57/68/193875768.db2.gz	CEHMSZGOMANJHD-CYBMUJFWSA-N	-1	0	313.361	1.890	40	10		DDCBRM
CSc1nc2n(n1)[C@H](c1ccccc1O)CC(C(=O)[O-])=N2	ZINC000102334249	193876493	/nfs/dbraw/zinc/87/64/93/193876493.db2.gz	MDKGWODZQOTFAX-VIFPVBQESA-N	-1	0	304.331	1.689	40	10		DDCBRM
COCCCNC=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000100466056	407308001	/nfs/dbraw/zinc/30/80/01/407308001.db2.gz	LOIOGQDDIXCRIF-JLHYYAGUSA-N	-1	0	317.345	1.088	40	10		DDCBRM
CCN(/C=C1/C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O)CC	ZINC000408536930	418809793	/nfs/dbraw/zinc/80/97/93/418809793.db2.gz	YHVNAZJFFAEJDL-RAXLEYEMSA-N	-1	0	317.345	1.504	40	10		DDCBRM
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccccn1	ZINC000409246196	418812681	/nfs/dbraw/zinc/81/26/81/418812681.db2.gz	GGYPPYZQJRZGMI-UHFFFAOYSA-N	-1	0	310.313	1.239	40	10		DDCBRM
O=C([O-])[C@H]1c2cc(O)c(O)cc2C(=O)O[C@@H]1c1ccncc1	ZINC000033414034	406961111	/nfs/dbraw/zinc/96/11/11/406961111.db2.gz	DALFBILDPZZOTG-QWHCGFSZSA-N	-1	0	301.254	1.573	40	10		DDCBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNC(C)(C)C)C1=O	ZINC000408529898	302103968	/nfs/dbraw/zinc/10/39/68/302103968.db2.gz	KLGBPPHQOOZYQZ-PKNBQFBNSA-N	-1	0	301.346	1.850	40	10		DDCBRM
Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1ccc(C(N)=O)cc1	ZINC000409041044	418812396	/nfs/dbraw/zinc/81/23/96/418812396.db2.gz	IAFDCPKJJUEWQC-RIYZIHGNSA-N	-1	0	324.340	1.373	40	10		DDCBRM
CN1C(=O)[N-]C(=O)C(=CN[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1=O	ZINC000020478275	406887048	/nfs/dbraw/zinc/88/70/48/406887048.db2.gz	GJEOSPDOTNOWGL-VCHLAXGISA-N	-1	0	305.378	1.383	40	10		DDCBRM
O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O	ZINC000001689530	406676156	/nfs/dbraw/zinc/67/61/56/406676156.db2.gz	VSJCDPYIMBSOKN-GJZGRUSLSA-N	-1	0	304.254	1.186	40	10		DDCBRM
COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)c(OC(C)C)c1	ZINC000408814795	418811227	/nfs/dbraw/zinc/81/12/27/418811227.db2.gz	ZQYQLXXLILUEIT-UHFFFAOYSA-N	-1	0	304.302	1.232	40	10		DDCBRM
O=C1[N-]N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1	ZINC000224978562	354317037	/nfs/dbraw/zinc/31/70/37/354317037.db2.gz	HALPOMGHOVRFIX-YRNVUSSQSA-N	-1	0	317.232	1.788	40	10		DDCBRM
CCOc1cc(C=C2SC(N)=NC2=O)cc([N+](=O)[O-])c1[O-]	ZINC000033909201	406963011	/nfs/dbraw/zinc/96/30/11/406963011.db2.gz	LKJDAYIPRHCNPB-UITAMQMPSA-N	-1	0	309.303	1.628	40	10		DDCBRM
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])cc3c2OCOC3)C(=O)N1	ZINC000001063727	257211556	/nfs/dbraw/zinc/21/15/56/257211556.db2.gz	YQENPBZLZBOKJO-UHFFFAOYSA-N	-1	0	319.229	1.051	40	10		DDCBRM
CNC=C1C(=O)[N-]C(=S)N(c2ccc(F)c(Cl)c2)C1=O	ZINC000408550738	277005039	/nfs/dbraw/zinc/00/50/39/277005039.db2.gz	JIEZAQNLNVBMJO-ALCCZGGFSA-N	-1	0	313.741	1.330	40	10		DDCBRM
O=C1c2cc(O)c(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000001668763	406675923	/nfs/dbraw/zinc/67/59/23/406675923.db2.gz	JIVANWVLNGMSOX-HUUCEWRRSA-N	-1	0	304.254	1.186	40	10		DDCBRM
Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1nc[nH]n1	ZINC000408527184	418809939	/nfs/dbraw/zinc/80/99/39/418809939.db2.gz	CYLOXPKIYHREHT-WDZFZDKYSA-N	-1	0	316.752	2.485	40	10		DDCBRM
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCCc1ccc(O)c(O)c1	ZINC000019593689	182133416	/nfs/dbraw/zinc/13/34/16/182133416.db2.gz	YMAQKUXHRFMJPZ-NEPJUHHUSA-N	-1	0	307.346	1.648	40	10		DDCBRM
CSc1nc2n(n1)[C@@H](c1ccc(O)c(O)c1)CC(C(=O)[O-])=N2	ZINC000102334268	407321599	/nfs/dbraw/zinc/32/15/99/407321599.db2.gz	BCSQABKLQIMUPI-MRVPVSSYSA-N	-1	0	320.330	1.395	40	10		DDCBRM
COc1cccc(C=C2C(=O)[N-]C(=O)NC2=O)c1OC(C)C	ZINC000409010021	418812376	/nfs/dbraw/zinc/81/23/76/418812376.db2.gz	AYWXXWSPKZENRN-UHFFFAOYSA-N	-1	0	304.302	1.232	40	10		DDCBRM
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc([N+](=O)[O-])ccc1[O-]	ZINC000036476304	406980565	/nfs/dbraw/zinc/98/05/65/406980565.db2.gz	GZYYMIFDYMKJBA-LBPRGKRZSA-N	-1	0	321.289	1.491	40	10		DDCBRM
Nc1c(C(=O)[O-])cc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O	ZINC000033839050	406963090	/nfs/dbraw/zinc/96/30/90/406963090.db2.gz	SSLUBNFUCQBYTP-UHFFFAOYSA-N	-1	0	312.237	1.651	40	10		DDCBRM
CCc1nc2n(n1)[C@@H](c1cccc(OC)c1O)CC(C(=O)[O-])=N2	ZINC000102334194	407321717	/nfs/dbraw/zinc/32/17/17/407321717.db2.gz	KDXVLYGANCHUHJ-SNVBAGLBSA-N	-1	0	316.317	1.538	40	10		DDCBRM
Cc1ccccc1/C=C1\SC(=S)N([C@H](CO)C(=O)[O-])C1=O	ZINC000005373427	181235349	/nfs/dbraw/zinc/23/53/49/181235349.db2.gz	HPJIJIKPALKGFO-CHPNCVJKSA-N	-1	0	323.395	1.642	40	10		DDCBRM
O=C1c2cc(O)c(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000001668761	406676144	/nfs/dbraw/zinc/67/61/44/406676144.db2.gz	JIVANWVLNGMSOX-LSDHHAIUSA-N	-1	0	304.254	1.186	40	10		DDCBRM
C[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	ZINC000014819806	406877266	/nfs/dbraw/zinc/87/72/66/406877266.db2.gz	LCYTUQNPPBLNJZ-SSDOTTSWSA-N	-1	0	314.293	1.502	40	10	biogenic,in-vitro	DDCBRM
CC(=O)NC1=NC(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S1	ZINC000409080557	418812300	/nfs/dbraw/zinc/81/23/00/418812300.db2.gz	FGCZHFIMBVOLLH-WDZFZDKYSA-N	-1	0	320.326	1.256	40	10		DDCBRM
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)[O-])cc2)CCOC1=O	ZINC000104123337	193984210	/nfs/dbraw/zinc/98/42/10/193984210.db2.gz	QYPZTMVCPYPLJE-VEOJIXDASA-N	-1	0	312.303	1.292	40	10		DDCBRM
CCN(/C=C1\C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O)CC	ZINC000408536945	418809745	/nfs/dbraw/zinc/80/97/45/418809745.db2.gz	BRCVWCJLKIZOQK-ZHACJKMWSA-N	-1	0	317.345	1.504	40	10		DDCBRM
O=C1[N-]C(=O)C(=Cn2c3ccccc3sc2=S)C(=O)N1	ZINC000001637324	304656215	/nfs/dbraw/zinc/65/62/15/304656215.db2.gz	YFNAWLZPZKOVIP-UHFFFAOYSA-N	-1	0	305.340	1.639	40	10		DDCBRM
O=c1cc(-c2ccc(O)c(O)c2O)oc2cc([O-])cc(O)c12	ZINC000014644152	406876076	/nfs/dbraw/zinc/87/60/76/406876076.db2.gz	MIRFNZKXFFLSRY-UHFFFAOYSA-N	-1	0	302.238	1.988	40	10	biogenic,in-vitro	DDCBRM
CN1C(=O)[N-]C(=O)C(=CNc2ccccc2Br)C1=O	ZINC000408532300	418810208	/nfs/dbraw/zinc/81/02/08/418810208.db2.gz	QFYYEVILYBHWGF-VOTSOKGWSA-N	-1	0	324.134	1.453	40	10		DDCBRM
CC(=O)N/C=C1\C(=O)[N-]C(=O)N(c2c(C)cc(C)cc2C)C1=O	ZINC000408534102	418809880	/nfs/dbraw/zinc/80/98/80/418809880.db2.gz	UVGURUXATAAUOC-KPKJPENVSA-N	-1	0	315.329	1.215	40	10		DDCBRM
O=C([O-])c1cccnc1C(=O)NCCc1ccc(O)c(O)c1	ZINC000006224706	181320946	/nfs/dbraw/zinc/32/09/46/181320946.db2.gz	SKWSQOWTOQERKD-UHFFFAOYSA-N	-1	0	302.286	1.164	40	10		DDCBRM
O=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCCc1ccc(O)c(O)c1	ZINC000019593685	182133187	/nfs/dbraw/zinc/13/31/87/182133187.db2.gz	YMAQKUXHRFMJPZ-RYUDHWBXSA-N	-1	0	307.346	1.648	40	10		DDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(O)cc1	ZINC000409373821	284861101	/nfs/dbraw/zinc/86/11/01/284861101.db2.gz	WMXMHVSDBABQAL-MDWZMJQESA-N	-1	0	312.281	1.647	40	10		DDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNCc1ccco1	ZINC000103123701	407331438	/nfs/dbraw/zinc/33/14/38/407331438.db2.gz	AAKSTIFLLHMADM-WQLSENKSSA-N	-1	0	315.285	1.965	40	10		DDCBRM
Nc1ncnc2nc(N=Nc3ccc(S(=O)(=O)[O-])cc3)[nH]c21	ZINC000004429882	295375463	/nfs/dbraw/zinc/37/54/63/295375463.db2.gz	UODCGYAALBSTPF-ISLYRVAYSA-N	-1	0	319.306	1.597	40	10		DDCBRM
O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(O)cc1	ZINC000004992962	406730167	/nfs/dbraw/zinc/73/01/67/406730167.db2.gz	KFMBSQSCFPXHLW-UKTHLTGXSA-N	-1	0	300.314	1.797	40	10		DDCBRM
O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2ccc(O)c(O)c21	ZINC000034204810	304720833	/nfs/dbraw/zinc/72/08/33/304720833.db2.gz	ZJURSVKCUMCGMF-UHFFFAOYSA-N	-1	0	320.278	1.120	40	10		DDCBRM
CSc1nc2n(n1)[C@H](c1ccc(O)c(O)c1)CC(C(=O)[O-])=N2	ZINC000102334264	407321587	/nfs/dbraw/zinc/32/15/87/407321587.db2.gz	BCSQABKLQIMUPI-QMMMGPOBSA-N	-1	0	320.330	1.395	40	10		DDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNc1ccccc1	ZINC000408547105	418810181	/nfs/dbraw/zinc/81/01/81/418810181.db2.gz	WZHGLZVHMBGGPJ-LCYFTJDESA-N	-1	0	311.297	1.854	40	10		DDCBRM
O=C1c2ccccc2C(=O)c2c1c([O-])c([N+](=O)[O-])cc2[N+](=O)[O-]	ZINC000004994483	304721983	/nfs/dbraw/zinc/72/19/83/304721983.db2.gz	PIRDLITWRWFVKV-UHFFFAOYSA-N	-1	0	314.209	1.984	40	10		DDCBRM
CN1C(=O)[N-]C(=O)C(=CN[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1=O	ZINC000018142242	289849881	/nfs/dbraw/zinc/84/98/81/289849881.db2.gz	GJEOSPDOTNOWGL-WWZRYFTGSA-N	-1	0	305.378	1.383	40	10		DDCBRM
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1[O-]	ZINC000036476303	406980326	/nfs/dbraw/zinc/98/03/26/406980326.db2.gz	GZYYMIFDYMKJBA-GFCCVEGCSA-N	-1	0	321.289	1.491	40	10		DDCBRM
Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)[N-]C(=O)NC1=O	ZINC000005504096	278892080	/nfs/dbraw/zinc/89/20/80/278892080.db2.gz	BUWPJIYVJYIGCB-UHFFFAOYSA-N	-1	0	302.315	1.214	40	10		DDCBRM
Nc1nc(N)c(/N=N/c2ccc(SCC(=O)[O-])cc2)c(N)n1	ZINC000004879404	181167713	/nfs/dbraw/zinc/16/77/13/181167713.db2.gz	JBMRSPDMJLJDFI-VHEBQXMUSA-N	-1	0	319.350	1.815	40	10		DDCBRM
CCc1nc2n(n1)[C@H](c1cccc(OC)c1O)CC(C(=O)[O-])=N2	ZINC000102334192	407321489	/nfs/dbraw/zinc/32/14/89/407321489.db2.gz	KDXVLYGANCHUHJ-JTQLQIEISA-N	-1	0	316.317	1.538	40	10		DDCBRM
CCN(/C=C1\C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O)CC	ZINC000408533296	276298174	/nfs/dbraw/zinc/29/81/74/276298174.db2.gz	RVQACIPLKGZDKH-WYMLVPIESA-N	-1	0	315.373	1.533	40	10		DDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNC(C)(C)C)C2=O)cc1	ZINC000408536325	295155506	/nfs/dbraw/zinc/15/55/06/295155506.db2.gz	WDOIPNBZTIGCSX-XFXZXTDPSA-N	-1	0	317.345	1.550	40	10		DDCBRM
O=C([O-])[C@@H](CO)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000005374055	181235662	/nfs/dbraw/zinc/23/56/62/181235662.db2.gz	LQQFVIWZXPUQQQ-VKDKVYATSA-N	-1	0	315.397	1.395	40	10		DDCBRM
O=C1[N-]C(=O)N(c2ccncc2)C(=O)/C1=C/C=C/c1ccco1	ZINC000409393034	418812825	/nfs/dbraw/zinc/81/28/25/418812825.db2.gz	OSSHSLKNTRVXOA-GRWPVRQFSA-N	-1	0	309.281	1.897	40	10		DDCBRM
COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)cc1	ZINC000409392973	418812934	/nfs/dbraw/zinc/81/29/34/418812934.db2.gz	OMHXGUQCMCQBMA-GXDHUFHOSA-N	-1	0	323.308	1.757	40	10		DDCBRM
O=c1cc(-c2ccc(O)cc2)oc2c(O)c([O-])c(O)c(O)c12	ZINC000004887558	181168377	/nfs/dbraw/zinc/16/83/77/181168377.db2.gz	SPZXXUUDYMHBSG-UHFFFAOYSA-N	-1	0	302.238	1.988	40	10	in-vitro	DDCBRM
COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccco3)C2=O)cc1	ZINC000005007655	181189965	/nfs/dbraw/zinc/18/99/65/181189965.db2.gz	WQEMNNNGMBEYDT-LCYFTJDESA-N	-1	0	312.281	1.528	40	10		DDCBRM
Nc1nc(N)c(N=Nc2ccc(SCC(=O)[O-])cc2)c(=O)[nH]1	ZINC000004878911	181167767	/nfs/dbraw/zinc/16/77/67/181167767.db2.gz	AYYSVBIYOZSNGC-ISLYRVAYSA-N	-1	0	320.334	1.526	40	10		DDCBRM
O=C1C(O)=C([O-])C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12	ZINC000005784821	181283436	/nfs/dbraw/zinc/28/34/36/181283436.db2.gz	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	-1	0	318.237	1.694	40	10	biogenic,in-vitro	DDCBRM
CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)o1	ZINC000004992971	181186686	/nfs/dbraw/zinc/18/66/86/181186686.db2.gz	UADXWAWASDHSHD-FMIVXFBMSA-N	-1	0	317.345	1.750	40	10		DDCBRM
Cc1c(N=Nc2c(N)[nH][n-]c2=O)c(=O)n(-c2ccccc2)n1C	ZINC000005401305	181239547	/nfs/dbraw/zinc/23/95/47/181239547.db2.gz	CIXZHJZEYBOFMS-WUKNDPDISA-N	-1	0	313.321	1.911	40	10		DDCBRM
COc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1O	ZINC000032109819	406946136	/nfs/dbraw/zinc/94/61/36/406946136.db2.gz	TXTLNLORYDHQSS-RAXLEYEMSA-N	-1	0	310.309	1.862	40	10		DDCBRM
Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1C(C)C	ZINC000408588965	418809905	/nfs/dbraw/zinc/80/99/05/418809905.db2.gz	CKWCXIPEVDEKLL-WUXMJOGZSA-N	-1	0	305.334	1.663	40	10		DDCBRM
COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1O	ZINC000000437633	180790708	/nfs/dbraw/zinc/79/07/08/180790708.db2.gz	JNCVRACXPOKQQF-UKTHLTGXSA-N	-1	0	310.309	1.862	40	10		DDCBRM
O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1cccc(O)c1	ZINC000408934148	418811454	/nfs/dbraw/zinc/81/14/54/418811454.db2.gz	COXLRBIJHRTGRA-ZROIWOOFSA-N	-1	0	324.292	1.764	40	10		DDCBRM
CN(C)c1ccc(/C=C/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1	ZINC000408589674	418810159	/nfs/dbraw/zinc/81/01/59/418810159.db2.gz	FJNPZIIAESYZTK-HJSZHNSDSA-N	-1	0	315.329	1.286	40	10		DDCBRM
Nc1nc(N)c(N=Nc2ccc(SCC(=O)[O-])cc2)c(=O)[nH]1	ZINC000018192390	406884976	/nfs/dbraw/zinc/88/49/76/406884976.db2.gz	AYYSVBIYOZSNGC-ZCXUNETKSA-N	-1	0	320.334	1.526	40	10		DDCBRM
CCc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)CC(C(=O)[O-])=N2	ZINC000102334159	407321586	/nfs/dbraw/zinc/32/15/86/407321586.db2.gz	CEHMSZGOMANJHD-ZDUSSCGKSA-N	-1	0	313.361	1.890	40	10		DDCBRM
CCCOc1cc(OC)ccc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000408811781	418811620	/nfs/dbraw/zinc/81/16/20/418811620.db2.gz	WICGHAZPUUFOMY-UHFFFAOYSA-N	-1	0	304.302	1.233	40	10		DDCBRM
Cn1c2nc(N=Nn3ccc4ccccc43)[n-]c2c(=O)n(C)c1=O	ZINC000104312539	407350810	/nfs/dbraw/zinc/35/08/10/407350810.db2.gz	RSBINIDCPAMMCB-VHEBQXMUSA-N	-1	0	323.316	1.462	40	10		DDCBRM
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccnc1	ZINC000408858879	418811318	/nfs/dbraw/zinc/81/13/18/418811318.db2.gz	UHMXMGVBMSYHAK-MDWZMJQESA-N	-1	0	311.272	1.887	40	10		DDCBRM
CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000017174010	182078393	/nfs/dbraw/zinc/07/83/93/182078393.db2.gz	MBFRSMZOZSFCAC-UHFFFAOYSA-N	-1	0	302.334	1.195	40	10		DDCBRM
Cc1cc(NC=C2C(=O)[N-]C(=O)N(C)C2=O)cc([N+](=O)[O-])c1C	ZINC000408531612	418809950	/nfs/dbraw/zinc/80/99/50/418809950.db2.gz	KXSJIAYCWBCDJW-UXBLZVDNSA-N	-1	0	318.289	1.216	40	10		DDCBRM
CN1C(=O)[N-]C(=O)/C(=C/c2ccccc2Br)C1=O	ZINC000005674990	277016258	/nfs/dbraw/zinc/01/62/58/277016258.db2.gz	LGUPECCZMHOAAK-VURMDHGXSA-N	-1	0	309.119	1.541	40	10		DDCBRM
Nc1nc(N)c(/N=N\c2ccc(SCC(=O)[O-])cc2)c(N)n1	ZINC000017429884	406885517	/nfs/dbraw/zinc/88/55/17/406885517.db2.gz	JBMRSPDMJLJDFI-HNENSFHCSA-N	-1	0	319.350	1.815	40	10		DDCBRM
COc1cc(N2CCCCC2)ccc1/C=C1/NC(=O)[N-]C1=O	ZINC000409238999	418812537	/nfs/dbraw/zinc/81/25/37/418812537.db2.gz	YFDXPPQEGODQLI-UKTHLTGXSA-N	-1	0	301.346	1.866	40	10		DDCBRM
Cc1c(C)c([N+](=O)[O-])ccc1NC=C1C(=O)[N-]C(=O)N(C)C1=O	ZINC000408527269	274660672	/nfs/dbraw/zinc/66/06/72/274660672.db2.gz	DDWPRGTZAUARBR-RMKNXTFCSA-N	-1	0	318.289	1.216	40	10		DDCBRM
Cc1cccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)c1	ZINC000005373472	181235082	/nfs/dbraw/zinc/23/50/82/181235082.db2.gz	PPGHQXOEZFSNNT-OYUORYAFSA-N	-1	0	323.395	1.642	40	10		DDCBRM
O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1O	ZINC000408895045	418811611	/nfs/dbraw/zinc/81/16/11/418811611.db2.gz	KFUFQRXLOBPYSF-UKTHLTGXSA-N	-1	0	324.292	1.764	40	10		DDCBRM
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCc1ccc(O)c(O)c1	ZINC000019593683	182133305	/nfs/dbraw/zinc/13/33/05/182133305.db2.gz	YMAQKUXHRFMJPZ-NWDGAFQWSA-N	-1	0	307.346	1.648	40	10		DDCBRM
O=C([O-])[C@H](Cc1cc(O)c(O)c(O)c1)NC(=O)c1ccccc1	ZINC000095936049	407214958	/nfs/dbraw/zinc/21/49/58/407214958.db2.gz	HPODZWZTIXLTSS-NSHDSACASA-N	-1	0	317.297	1.229	40	10		DDCBRM
CN1C(=O)[N-]C(=O)C(=CN[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1=O	ZINC000001898525	282651162	/nfs/dbraw/zinc/65/11/62/282651162.db2.gz	GJEOSPDOTNOWGL-KKEOJTTMSA-N	-1	0	305.378	1.383	40	10		DDCBRM
NC1=NC(=O)C(=NNc2ccccc2S(=O)(=O)[O-])C(N)=N1	ZINC000017426680	406885285	/nfs/dbraw/zinc/88/52/85/406885285.db2.gz	XWJYBILNVJIMPH-NXVVXOECSA-N	-1	0	310.295	1.009	40	10		DDCBRM
O=C([O-])[C@H]1c2cc(O)c(O)cc2C(=O)O[C@@H]1c1ccc(O)cc1	ZINC000033414018	406960788	/nfs/dbraw/zinc/96/07/88/406960788.db2.gz	FXAOYTGQTQWGPR-UONOGXRCSA-N	-1	0	316.265	1.883	40	10		DDCBRM
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)NCCc1ccc(O)c(O)c1	ZINC000019593687	182132999	/nfs/dbraw/zinc/13/29/99/182132999.db2.gz	YMAQKUXHRFMJPZ-VXGBXAGGSA-N	-1	0	307.346	1.648	40	10		DDCBRM
CCn1cccc1/C=C1\C(=O)[N-]C(=O)N(Cc2ccco2)C1=O	ZINC000409371125	418813150	/nfs/dbraw/zinc/81/31/50/418813150.db2.gz	BBTSYVCEVSFHRF-UKTHLTGXSA-N	-1	0	313.313	1.763	40	10		DDCBRM
O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc(O)c21	ZINC000003875972	406718928	/nfs/dbraw/zinc/71/89/28/406718928.db2.gz	CCQSBGJULPBARL-UHFFFAOYSA-N	-1	0	320.278	1.120	40	10		DDCBRM
CCc1nc2n(n1)[C@@H](c1ccc(O)c(O)c1)CC(C(=O)[O-])=N2	ZINC000102334183	407321574	/nfs/dbraw/zinc/32/15/74/407321574.db2.gz	PDYBUZUBXICOLZ-SECBINFHSA-N	-1	0	302.290	1.235	40	10		DDCBRM
O=C([O-])[C@H]1c2cc(O)c(O)cc2C(=O)O[C@@H]1c1cccnc1	ZINC000033414033	406960431	/nfs/dbraw/zinc/96/04/31/406960431.db2.gz	CNDKTUNYLUWJDO-QWHCGFSZSA-N	-1	0	301.254	1.573	40	10		DDCBRM
CCN(CC)c1ccc(N=Nc2c([O-])[nH]c(=O)[nH]c2=O)cc1	ZINC000100989571	407308710	/nfs/dbraw/zinc/30/87/10/407308710.db2.gz	NYZLAYQSZVTQIV-ISLYRVAYSA-N	-1	0	303.322	1.351	40	10		DDCBRM
CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)[O-])cc2)CCOC1=O	ZINC000104123334	407347207	/nfs/dbraw/zinc/34/72/07/407347207.db2.gz	QYPZTMVCPYPLJE-HUTFPVNGSA-N	-1	0	312.303	1.292	40	10		DDCBRM
O=C([O-])CN1C(=O)/C(=C\c2ccc(O)cc2O)SC1=S	ZINC000003030763	406712010	/nfs/dbraw/zinc/71/20/10/406712010.db2.gz	RDEJURVVMMYJNW-YCRREMRBSA-N	-1	0	311.340	1.384	40	10		DDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNC1CCCC1	ZINC000108060259	353947463	/nfs/dbraw/zinc/94/74/63/353947463.db2.gz	BWMQQDVKFWBSCC-WQLSENKSSA-N	-1	0	303.318	1.274	40	10		DDCBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccncc1	ZINC000408813791	280280807	/nfs/dbraw/zinc/28/08/07/280280807.db2.gz	DRKVCFDTDVGHBX-JLHYYAGUSA-N	-1	0	309.350	1.913	40	10		DDCBRM
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)[O-])cc2)CCOC1=O	ZINC000104123347	407347049	/nfs/dbraw/zinc/34/70/49/407347049.db2.gz	QYPZTMVCPYPLJE-FWJVZWRSSA-N	-1	0	312.303	1.292	40	10		DDCBRM
CCN1C(=O)[N-]C(=O)/C(=C/c2cc(C)n(CCOC)c2C)C1=O	ZINC000005023429	181191536	/nfs/dbraw/zinc/19/15/36/181191536.db2.gz	CLMUVJGAVMKNDN-LCYFTJDESA-N	-1	0	319.361	1.233	40	10		DDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(Sc3ccccn3)o2)C(=O)N1	ZINC000013208284	406859460	/nfs/dbraw/zinc/85/94/60/406859460.db2.gz	QOMFGBQWZXFPIR-UHFFFAOYSA-N	-1	0	315.310	1.575	40	10		DDCBRM
O=C([O-])c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1	ZINC000003869510	181050715	/nfs/dbraw/zinc/05/07/15/181050715.db2.gz	COVFEVWNJUOYRL-UHFFFAOYSA-N	-1	0	322.225	1.132	40	10	biogenic,in-vitro	DDCBRM
O=C([O-])CC[C@H](CN1C(=O)CSC1=S)C(F)(F)F	ZINC000006855071	406741401	/nfs/dbraw/zinc/74/14/01/406741401.db2.gz	DYRJZUKSNZXUNP-RXMQYKEDSA-N	-1	0	301.311	1.890	40	10		DDCBRM
Cc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)[O-])C2=O)o1	ZINC000005373843	301480185	/nfs/dbraw/zinc/48/01/85/301480185.db2.gz	NBCCXIJGLPWTRH-SXPLAPADSA-N	-1	0	313.356	1.235	40	10		DDCBRM
COc1cccc([C@@H]2CC(C(=O)[O-])=Nc3nc(C)nn32)c1O	ZINC000102334077	407321503	/nfs/dbraw/zinc/32/15/03/407321503.db2.gz	DCAIEHVHWARJOF-JTQLQIEISA-N	-1	0	302.290	1.284	40	10		DDCBRM
CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)[O-])cc2)CCOC1=O	ZINC000104123342	407347092	/nfs/dbraw/zinc/34/70/92/407347092.db2.gz	QYPZTMVCPYPLJE-JOLOJFPGSA-N	-1	0	312.303	1.292	40	10		DDCBRM
O=C1[N-]C(=O)C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)N1	ZINC000409009545	418812364	/nfs/dbraw/zinc/81/23/64/418812364.db2.gz	AWKYTAIHPIIHRN-UHFFFAOYSA-N	-1	0	300.245	1.835	40	10		DDCBRM
COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccncc2)C1=O	ZINC000409391958	418813029	/nfs/dbraw/zinc/81/30/29/418813029.db2.gz	KNKKMYHPYWFDDM-JLHYYAGUSA-N	-1	0	323.308	1.757	40	10		DDCBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCCc1ccc(O)c(O)c1	ZINC000006862871	190625359	/nfs/dbraw/zinc/62/53/59/190625359.db2.gz	WRAAJUOQWOTLSW-BVIHXZOGSA-N	-1	0	317.341	1.279	40	10		DDCBRM
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1C[C@H]1CCCO1	ZINC000059109167	257217222	/nfs/dbraw/zinc/21/72/22/257217222.db2.gz	CDLJKZJUXXRICC-GFCCVEGCSA-N	-1	0	317.345	1.874	40	10		DDCBRM
O=C([O-])CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000001870905	406681932	/nfs/dbraw/zinc/68/19/32/406681932.db2.gz	WMQLRTQCDXAEPQ-UITAMQMPSA-N	-1	0	324.339	1.881	40	10		DDCBRM
O=C1c2cc(O)c(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000001668760	406674863	/nfs/dbraw/zinc/67/48/63/406674863.db2.gz	JIVANWVLNGMSOX-GJZGRUSLSA-N	-1	0	304.254	1.186	40	10		DDCBRM
CSc1nc2n(n1)[C@@H](c1ccccc1O)CC(C(=O)[O-])=N2	ZINC000102334252	407321448	/nfs/dbraw/zinc/32/14/48/407321448.db2.gz	MDKGWODZQOTFAX-SECBINFHSA-N	-1	0	304.331	1.689	40	10		DDCBRM
O=C1[N-]C(=O)C(=CNc2ccc(SC(F)F)cc2)C(=O)N1	ZINC000006225300	181321046	/nfs/dbraw/zinc/32/10/46/181321046.db2.gz	QTNLKQSSKUHUTP-UHFFFAOYSA-N	-1	0	313.285	1.663	40	10		DDCBRM
CCn1cccc1/C=C1\C(=O)[N-]C(=O)N(c2ccncc2)C1=O	ZINC000409393081	418812898	/nfs/dbraw/zinc/81/28/98/418812898.db2.gz	OXMKGMUMXDPYCZ-JLHYYAGUSA-N	-1	0	310.313	1.569	40	10		DDCBRM
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1C[C@@H]1CCCO1	ZINC000059109166	257217132	/nfs/dbraw/zinc/21/71/32/257217132.db2.gz	CDLJKZJUXXRICC-LBPRGKRZSA-N	-1	0	317.345	1.874	40	10		DDCBRM
CN1C(=O)[N-]C(=O)C(=CN[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1=O	ZINC000033849470	282650926	/nfs/dbraw/zinc/65/09/26/282650926.db2.gz	GJEOSPDOTNOWGL-VSHDOMIXSA-N	-1	0	305.378	1.383	40	10		DDCBRM
CC1(C)COc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OC1	ZINC000225369921	278359406	/nfs/dbraw/zinc/35/94/06/278359406.db2.gz	NUZQBCIFZRLOEM-UHFFFAOYSA-N	-1	0	316.313	1.233	40	10		DDCBRM
O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCCO2	ZINC000033863976	352292061	/nfs/dbraw/zinc/29/20/61/352292061.db2.gz	QYVVMYCEQHLURV-UVTDQMKNSA-N	-1	0	322.320	1.919	40	10		DDCBRM
O=C([O-])CN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S	ZINC000003765960	304066639	/nfs/dbraw/zinc/06/66/39/304066639.db2.gz	NODQFFGVNPUSQK-MDZDMXLPSA-N	-1	0	320.351	1.295	40	10		DDCBRM
O=C([O-])[C@H]1c2cc(O)c(O)cc2C(=O)O[C@@H]1c1ccccn1	ZINC000033414030	406961067	/nfs/dbraw/zinc/96/10/67/406961067.db2.gz	OGVNZMWWBKCSIC-QWHCGFSZSA-N	-1	0	301.254	1.573	40	10		DDCBRM
Cn1cccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(F)c2)C1=O	ZINC000409095457	418812696	/nfs/dbraw/zinc/81/26/96/418812696.db2.gz	HORBLHIJLUOJHP-UKTHLTGXSA-N	-1	0	313.288	1.831	40	10		DDCBRM
CN1C(=O)[N-]C(=O)C(=CNC23CC4CC(CC(C4)C2)C3)C1=O	ZINC000006505066	406740428	/nfs/dbraw/zinc/74/04/28/406740428.db2.gz	IWGJKVJSBDWAPH-XYOKQWHBSA-N	-1	0	303.362	1.137	40	10		DDCBRM
CS(=O)(=O)[N-]c1cccc2c1C(=O)c1ccccc1C2=O	ZINC000066087530	184387952	/nfs/dbraw/zinc/38/79/52/184387952.db2.gz	PTEPRASGKTXWHD-UHFFFAOYSA-N	-1	0	301.323	1.834	40	10		DDCBRM
COc1cccc([C@H]2CC(C(=O)[O-])=Nc3nc(C)nn32)c1O	ZINC000102334080	407321603	/nfs/dbraw/zinc/32/16/03/407321603.db2.gz	DCAIEHVHWARJOF-SNVBAGLBSA-N	-1	0	302.290	1.284	40	10		DDCBRM
CC1CCN(c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)o2)CC1	ZINC000409269410	418812390	/nfs/dbraw/zinc/81/23/90/418812390.db2.gz	IXVUVIKEBKSFSV-UHFFFAOYSA-N	-1	0	303.318	1.265	40	10		DDCBRM
O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1cccc(O)c1	ZINC000004992960	406729682	/nfs/dbraw/zinc/72/96/82/406729682.db2.gz	PGKUNECLYLPQFJ-UKTHLTGXSA-N	-1	0	300.314	1.797	40	10		DDCBRM
Cc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)o1	ZINC000005373841	181235694	/nfs/dbraw/zinc/23/56/94/181235694.db2.gz	NBCCXIJGLPWTRH-DHFUWRPHSA-N	-1	0	313.356	1.235	40	10		DDCBRM
O=C([O-])[C@H](CO)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000005374053	181236036	/nfs/dbraw/zinc/23/60/36/181236036.db2.gz	LQQFVIWZXPUQQQ-PUSOHNNWSA-N	-1	0	315.397	1.395	40	10		DDCBRM
Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(O)c(O)c3)C2=O)cc1	ZINC000000440008	406647022	/nfs/dbraw/zinc/64/70/22/406647022.db2.gz	XDCQKMGRYASMFB-MDWZMJQESA-N	-1	0	310.309	1.868	40	10		DDCBRM
Cn1c2nc(N=Nn3ccc4ccccc43)[n-]c2c(=O)n(C)c1=O	ZINC000102979808	407329723	/nfs/dbraw/zinc/32/97/23/407329723.db2.gz	RSBINIDCPAMMCB-HNENSFHCSA-N	-1	0	323.316	1.462	40	10		DDCBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2)C1=O	ZINC000408594694	418809669	/nfs/dbraw/zinc/80/96/69/418809669.db2.gz	UXPZNRLNMCAHBJ-UKTHLTGXSA-N	-1	0	315.329	1.264	40	10		DDCBRM
CC(C)Oc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000408814459	418811480	/nfs/dbraw/zinc/81/14/80/418811480.db2.gz	PNAJIHRDPBVMFI-UHFFFAOYSA-N	-1	0	308.721	1.877	40	10		DDCBRM
O=C1c2cc([O-])c(Cl)c(O)c2C(=O)c2c(O)cc(CO)cc21	ZINC000013386732	304720394	/nfs/dbraw/zinc/72/03/94/304720394.db2.gz	GPTPSPAFUZTDEG-UHFFFAOYSA-N	-1	0	320.684	1.725	40	10	biogenic,in-vitro	DDCBRM
C[C@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	ZINC000014819808	406876885	/nfs/dbraw/zinc/87/68/85/406876885.db2.gz	LCYTUQNPPBLNJZ-ZETCQYMHSA-N	-1	0	314.293	1.502	40	10	biogenic,in-vitro	DDCBRM
CCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000408804694	418811819	/nfs/dbraw/zinc/81/18/19/418811819.db2.gz	GQNLCBGOJMLTLX-UHFFFAOYSA-N	-1	0	308.721	1.878	40	10		DDCBRM
CN1C(=O)/C(=C/c2ccccc2OCC(=O)[O-])SC1=S	ZINC000008375508	406786334	/nfs/dbraw/zinc/78/63/34/406786334.db2.gz	KOOLFMQLFUZBPA-POHAHGRESA-N	-1	0	309.368	1.981	40	10		DDCBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCc1ccc(O)c(O)c1	ZINC000006862873	406741419	/nfs/dbraw/zinc/74/14/19/406741419.db2.gz	WRAAJUOQWOTLSW-PKIAMQTDSA-N	-1	0	317.341	1.279	40	10		DDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNc1cccnc1	ZINC000013546880	406863409	/nfs/dbraw/zinc/86/34/09/406863409.db2.gz	ASWOJUNAKKBCAG-WQLSENKSSA-N	-1	0	312.285	1.249	40	10		DDCBRM
O=C1/C(=C\c2ccc[nH]2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000005551854	181256220	/nfs/dbraw/zinc/25/62/20/181256220.db2.gz	DZWIALGPEQCWGH-SOFGYWHQSA-N	-1	0	318.401	1.104	40	10		DDCBRM
O=C([O-])c1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	ZINC000003977762	304226175	/nfs/dbraw/zinc/22/61/75/304226175.db2.gz	ZJXVNNSMRGTDBI-UHFFFAOYSA-N	-1	0	300.222	1.277	40	10	biogenic,in-vitro	DDCBRM
CC(=O)NN1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S	ZINC000001238462	406666854	/nfs/dbraw/zinc/66/68/54/406666854.db2.gz	MUBPLRHWIYFHLM-POHAHGRESA-N	-1	0	322.367	1.637	40	10		DDCBRM
CCCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000409410613	418812949	/nfs/dbraw/zinc/81/29/49/418812949.db2.gz	YMUCDBYHYMUNIB-UHFFFAOYSA-N	-1	0	318.329	1.624	40	10		DDCBRM
O=C1[N-]C(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(O)cc1	ZINC000409392424	418812983	/nfs/dbraw/zinc/81/29/83/418812983.db2.gz	MMMYTXXXJVHZPJ-UKTHLTGXSA-N	-1	0	309.281	1.454	40	10		DDCBRM
CN1C(=O)[N-]C(=O)C(=CNc2ccc(Br)cc2)C1=O	ZINC000016188888	277016223	/nfs/dbraw/zinc/01/62/23/277016223.db2.gz	NYQBYCYHROQQJO-RMKNXTFCSA-N	-1	0	324.134	1.453	40	10		DDCBRM
O=C1[N-]C(=O)C(=Cc2coc3ccc(Cl)cc3c2=O)C(=O)N1	ZINC000002362713	280278473	/nfs/dbraw/zinc/27/84/73/280278473.db2.gz	GFCHUEFIETYOBF-UHFFFAOYSA-N	-1	0	318.672	1.196	40	10		DDCBRM
CC(C)Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000408814613	418811331	/nfs/dbraw/zinc/81/13/31/418811331.db2.gz	PUTFNKUBEPLUQV-UHFFFAOYSA-N	-1	0	308.721	1.877	40	10		DDCBRM
CS(=O)(=O)c1cc2c(c(O)c1[O-])C(=O)c1ccccc1C2=O	ZINC000071404891	331922161	/nfs/dbraw/zinc/92/21/61/331922161.db2.gz	ARCNBQJZYJTIIV-UHFFFAOYSA-N	-1	0	318.306	1.277	40	10		DDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(C)C2=O)cc(Cl)c1O	ZINC000000446688	286190221	/nfs/dbraw/zinc/19/02/21/286190221.db2.gz	CHVUYWSICKZJLK-XVNBXDOJSA-N	-1	0	310.693	1.146	40	10		DDCBRM
O=C1c2cc(O)c(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000001668762	406674363	/nfs/dbraw/zinc/67/43/63/406674363.db2.gz	JIVANWVLNGMSOX-CABCVRRESA-N	-1	0	304.254	1.186	40	10		DDCBRM
O=C([O-])CC[C@@H](CN1C(=O)CSC1=S)C(F)(F)F	ZINC000006855072	406741601	/nfs/dbraw/zinc/74/16/01/406741601.db2.gz	DYRJZUKSNZXUNP-YFKPBYRVSA-N	-1	0	301.311	1.890	40	10		DDCBRM
Cc1cccc(/C=C2\SC(=S)N([C@H](CO)C(=O)[O-])C2=O)c1	ZINC000005373474	181234904	/nfs/dbraw/zinc/23/49/04/181234904.db2.gz	PPGHQXOEZFSNNT-CHPNCVJKSA-N	-1	0	323.395	1.642	40	10		DDCBRM
Cc1ccccc1/C=C1\SC(=S)N([C@@H](CO)C(=O)[O-])C1=O	ZINC000005373425	181234999	/nfs/dbraw/zinc/23/49/99/181234999.db2.gz	HPJIJIKPALKGFO-OYUORYAFSA-N	-1	0	323.395	1.642	40	10		DDCBRM