smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)([O-])=NC(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	ZINC000001030284	194005851	/nfs/dbraw/zinc/00/58/51/194005851.db2.gz	FMEDEMQOSFQPTG-UHFFFAOYSA-N	-1	0	451.570	2.288	50	30		JEEARM
COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1	ZINC000004162573	194381627	/nfs/dbraw/zinc/38/16/27/194381627.db2.gz	NLIBXBYVZQYWFF-UHFFFAOYSA-N	-1	0	456.458	2.452	50	30		JEEARM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2c(CCN(C)C(=O)c3ccccc3)cc3c(c2OC)OCO3)C1=O	ZINC000012660553	195080475	/nfs/dbraw/zinc/08/04/75/195080475.db2.gz	OPWCHZIQXUKNMP-RGEXLXHISA-N	-1	0	491.500	2.386	50	30	biogenic	JEEARM
C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000253533038	195476842	/nfs/dbraw/zinc/47/68/42/195476842.db2.gz	IMBXEJJVJRTNOW-BLDZJFGCSA-N	-1	0	474.550	2.219	50	30		JEEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000020351059	520501641	/nfs/dbraw/zinc/50/16/41/520501641.db2.gz	IRBCUSYAIJAGSZ-HIIUDZQISA-N	-1	0	474.466	2.485	50	30		JEEARM
COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC(=O)[O-]	ZINC000008695531	521997240	/nfs/dbraw/zinc/99/72/40/521997240.db2.gz	JWWXNJDGUQUCSJ-ZVHZXABRSA-N	-1	0	479.497	2.370	50	30		JEEARM
Cc1cc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	ZINC000009130482	525045295	/nfs/dbraw/zinc/04/52/95/525045295.db2.gz	SHVWPBFTCFGCCN-VLCBPTRESA-N	-1	0	461.359	2.224	50	30		JEEARM
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)cc2)cc1[N+](=O)[O-]	ZINC000016115501	525625944	/nfs/dbraw/zinc/62/59/44/525625944.db2.gz	QZPRWSHXYJBSCG-UWSDUSPXSA-N	-1	0	492.491	2.067	50	30		JEEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CNC(=O)c2ccccc2I)n1	ZINC000009222453	526426658	/nfs/dbraw/zinc/42/66/58/526426658.db2.gz	SGPPBSBIYJEJTP-GFCCVEGCSA-N	-1	0	483.287	2.206	50	30		JEEARM
O=C1[N-]C(=O)C(=NNc2c(Br)cc(Br)cc2Br)C(=O)N1	ZINC000001434038	553971532	/nfs/dbraw/zinc/97/15/32/553971532.db2.gz	XZGBAXCWNSNVFO-UHFFFAOYSA-N	-1	0	468.887	2.108	50	30		JEEARM
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1	ZINC000006296810	554528112	/nfs/dbraw/zinc/52/81/12/554528112.db2.gz	OBHKUDLUDBDBBM-UHFFFAOYSA-N	-1	0	494.558	2.282	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c([O-])c1	ZINC000020309491	555766508	/nfs/dbraw/zinc/76/65/08/555766508.db2.gz	PLJUSRCXLJBCLR-HSZRJFAPSA-N	-1	0	498.532	2.329	50	30		JEEARM
COc1ccc(Cc2n[n-]c(N/N=C3/c4cc(Br)ccc4NC3=O)nc2=O)cc1	ZINC000100699461	569767071	/nfs/dbraw/zinc/76/70/71/569767071.db2.gz	IWAGSFJICUAZSF-UHFFFAOYSA-N	-1	0	455.272	2.295	50	30		JEEARM
COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)c(OC)c1OC	ZINC000037857548	569799439	/nfs/dbraw/zinc/79/94/39/569799439.db2.gz	ZATPSMLFEYXUEQ-KGENOOAVSA-N	-1	0	484.549	2.453	50	30		JEEARM
COc1cccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)c1OC	ZINC000037857496	569799451	/nfs/dbraw/zinc/79/94/51/569799451.db2.gz	KWBGIPBEPLFIIQ-KGENOOAVSA-N	-1	0	454.523	2.444	50	30		JEEARM
O=C([N-]S(=O)(=O)[C@@H]1CCS(=O)(=O)C1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000040150545	569819610	/nfs/dbraw/zinc/81/96/10/569819610.db2.gz	VJQOZJZTKKMGME-CYBMUJFWSA-N	-1	0	499.489	2.303	50	30		JEEARM
COC(=O)C[C@@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000218309754	569883249	/nfs/dbraw/zinc/88/32/49/569883249.db2.gz	HVKKEGPXHKLIPR-YOEHRIQHSA-N	-1	0	472.519	2.398	50	30		JEEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533226	570103186	/nfs/dbraw/zinc/10/31/86/570103186.db2.gz	DADOOOYPFQVZKE-UBFDMYDMSA-N	-1	0	499.608	2.131	50	30	biogenic	JEEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000253533686	195478290	/nfs/dbraw/zinc/47/82/90/195478290.db2.gz	PZKVVXINSMMEGU-UIPCUCSBSA-N	-1	0	475.586	2.128	50	30	biogenic	JEEARM
CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)[O-]	ZINC000008694787	520642918	/nfs/dbraw/zinc/64/29/18/520642918.db2.gz	NQZAVUYUGUNDIK-BUVRLJJBSA-N	-1	0	485.545	2.007	50	30		JEEARM
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(CCO)CC2)C1=O	ZINC000020519507	522817515	/nfs/dbraw/zinc/81/75/15/522817515.db2.gz	BFUGOXWPPVJJDV-QRVIBDJDSA-N	-1	0	470.522	2.144	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000016741137	527576040	/nfs/dbraw/zinc/57/60/40/527576040.db2.gz	GVKLNBZORIJMIG-YHCMSDNUSA-N	-1	0	461.359	2.305	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000009383926	527576742	/nfs/dbraw/zinc/57/67/42/527576742.db2.gz	OJMRUPKIVQYIMP-VHLXVWNNSA-N	-1	0	461.359	2.305	50	30		JEEARM
COc1cc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000008995545	554856043	/nfs/dbraw/zinc/85/60/43/554856043.db2.gz	FENRTVJCLUWEQY-IUXPMGMMSA-N	-1	0	457.435	2.298	50	30	biogenic	JEEARM
COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/c2ccc(OC)c(CN3CCOCC3)c2)c1=O	ZINC000013777443	555617084	/nfs/dbraw/zinc/61/70/84/555617084.db2.gz	DEBQAUAVNWPEBI-DHRITJCHSA-N	-1	0	463.494	2.315	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c([O-])c1	ZINC000020309444	555766557	/nfs/dbraw/zinc/76/65/57/555766557.db2.gz	JRXOAFZIDJKICB-OAQYLSRUSA-N	-1	0	453.495	2.096	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1	ZINC000020309521	555767042	/nfs/dbraw/zinc/76/70/42/555767042.db2.gz	KYSSAWBDSSNQOJ-OAQYLSRUSA-N	-1	0	483.477	2.220	50	30		JEEARM
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@]12C(=O)N(CC(=O)[O-])c1ccccc12	ZINC000027021701	556270928	/nfs/dbraw/zinc/27/09/28/556270928.db2.gz	OEOAQCNEAHPQIZ-QHCPKHFHSA-N	-1	0	470.865	2.150	50	30		JEEARM
COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c(OC)c1OC	ZINC000019370183	556346639	/nfs/dbraw/zinc/34/66/39/556346639.db2.gz	WKQLAINDXPCJJZ-STZFKDTASA-N	-1	0	470.522	2.144	50	30	biogenic	JEEARM
C=CCCOc1cccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[n-]2)c1	ZINC000034765867	569658426	/nfs/dbraw/zinc/65/84/26/569658426.db2.gz	BTUAYTYRGULSHJ-UHFFFAOYSA-N	-1	0	455.515	2.432	50	30		JEEARM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21	ZINC000100910831	569775333	/nfs/dbraw/zinc/77/53/33/569775333.db2.gz	XMIZPJRBHMBFNQ-TXPKVOOTSA-N	-1	0	464.861	2.314	50	30		JEEARM
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21	ZINC000221543582	569883710	/nfs/dbraw/zinc/88/37/10/569883710.db2.gz	AJLCTKXPLXJYIC-CPUCHLNUSA-N	-1	0	471.252	2.489	50	30		JEEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679355	570094180	/nfs/dbraw/zinc/09/41/80/570094180.db2.gz	LFHYHJHRXQUQHI-WVPNVVJHSA-N	-1	0	472.582	2.248	50	30	biogenic	JEEARM
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679354	570094234	/nfs/dbraw/zinc/09/42/34/570094234.db2.gz	LFHYHJHRXQUQHI-CISWYPQNSA-N	-1	0	472.582	2.248	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3nnc4ccccn43)C1=O)O2	ZINC000253397438	570096140	/nfs/dbraw/zinc/09/61/40/570096140.db2.gz	BLCKSYSJNSXDFF-QAKGTIEWSA-N	-1	0	474.473	2.401	50	30	biogenic	JEEARM
COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)[O-])cc1	ZINC000003646419	194348803	/nfs/dbraw/zinc/34/88/03/194348803.db2.gz	DXWWYCHXVXOBGX-KRWDZBQOSA-N	-1	0	459.458	2.436	50	30		JEEARM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC	ZINC000009546136	518942820	/nfs/dbraw/zinc/94/28/20/518942820.db2.gz	ZOYVKMDTIAXPJZ-UHFFFAOYSA-N	-1	0	452.510	2.346	50	30		JEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009240213	527571299	/nfs/dbraw/zinc/57/12/99/527571299.db2.gz	XYHORIRXSYNFIY-ZTCBQOELSA-N	-1	0	452.432	2.051	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000009383928	527576512	/nfs/dbraw/zinc/57/65/12/527576512.db2.gz	OJMRUPKIVQYIMP-VLCBPTRESA-N	-1	0	461.359	2.305	50	30		JEEARM
COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1OC	ZINC000032961670	556578756	/nfs/dbraw/zinc/57/87/56/556578756.db2.gz	WMEJCYWVKKDEHD-UHFFFAOYSA-N	-1	0	474.539	2.238	50	30		JEEARM
N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036366396	569773040	/nfs/dbraw/zinc/77/30/40/569773040.db2.gz	BGSMOINRIZQWHJ-OAQYLSRUSA-N	-1	0	451.458	2.470	50	30		JEEARM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21	ZINC000100910832	569775325	/nfs/dbraw/zinc/77/53/25/569775325.db2.gz	XMIZPJRBHMBFNQ-FCEWJHQRSA-N	-1	0	464.861	2.314	50	30		JEEARM
C/N=C1/S/C(=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)N1C	ZINC000101636111	569802283	/nfs/dbraw/zinc/80/22/83/569802283.db2.gz	KXRRUVCILVLZMP-IOIVTLPZSA-N	-1	0	462.265	2.295	50	30		JEEARM
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]C(=O)CCN1C(=O)c2ccccc2C1=O	ZINC000040145343	569817666	/nfs/dbraw/zinc/81/76/66/569817666.db2.gz	UABHMRXLFAOMKF-UHFFFAOYSA-N	-1	0	459.480	2.375	50	30		JEEARM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000253370782	570095313	/nfs/dbraw/zinc/09/53/13/570095313.db2.gz	VWQWXZAWFPZJDA-JLQGQFKVSA-N	-1	0	462.539	2.197	50	30		JEEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533222	570103208	/nfs/dbraw/zinc/10/32/08/570103208.db2.gz	DADOOOYPFQVZKE-FIUJSIBSSA-N	-1	0	499.608	2.131	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC3CCN(C(C)=O)CC3)C1=O)O2	ZINC000263585128	570170981	/nfs/dbraw/zinc/17/09/81/570170981.db2.gz	FKOADMMRXFQXGU-QAKGTIEWSA-N	-1	0	468.506	2.169	50	30	biogenic	JEEARM
COC(=O)c1ccccc1S(=O)([O-])=NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1	ZINC000002565248	194162056	/nfs/dbraw/zinc/16/20/56/194162056.db2.gz	ZTYVMAQSHCZXLF-UHFFFAOYSA-N	-1	0	468.341	2.181	50	30		JEEARM
C=CCNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1	ZINC000003552499	518906762	/nfs/dbraw/zinc/90/67/62/518906762.db2.gz	PIWNGLTWDMMOOI-UHFFFAOYSA-N	-1	0	469.878	2.449	50	30		JEEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000035877232	520502550	/nfs/dbraw/zinc/50/25/50/520502550.db2.gz	IRBCUSYAIJAGSZ-ZSSDLHNXSA-N	-1	0	474.466	2.485	50	30		JEEARM
Cc1ccc(N2C(=O)[N-]C(=O)C(C=Nn3cnc4sc5c(c4c3=O)CCCC5)C2=O)cc1C	ZINC000015722815	525897288	/nfs/dbraw/zinc/89/72/88/525897288.db2.gz	CKXRUCBUWULWHL-KIBLKLHPSA-N	-1	0	463.519	2.381	50	30		JEEARM
COC(=O)CN1c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2[C@](O)(C(F)(F)F)C1=O	ZINC000002052693	554011908	/nfs/dbraw/zinc/01/19/08/554011908.db2.gz	ZWKWVMXPEMBEBR-LLVKDONJSA-N	-1	0	455.229	2.268	50	30		JEEARM
COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000013145581	555342878	/nfs/dbraw/zinc/34/28/78/555342878.db2.gz	ZCYOZXJDXMUNPS-UHFFFAOYSA-N	-1	0	478.248	2.166	50	30		JEEARM
O=[N+]([O-])c1cccc(C=NN=c2nc(NCc3ccccc3)[nH]c(N3CCOCC3)n2)c1[O-]	ZINC000013548917	555490776	/nfs/dbraw/zinc/49/07/76/555490776.db2.gz	SFTBQTIUODSOKR-OEAKJJBVSA-N	-1	0	450.459	2.380	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c([O-])c1	ZINC000020309516	555766927	/nfs/dbraw/zinc/76/69/27/555766927.db2.gz	NVFWDWTVBQUANE-OAQYLSRUSA-N	-1	0	456.470	2.450	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1	ZINC000020309524	555766949	/nfs/dbraw/zinc/76/69/49/555766949.db2.gz	KYSSAWBDSSNQOJ-NRFANRHFSA-N	-1	0	483.477	2.220	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c([O-])c1	ZINC000020309569	555767051	/nfs/dbraw/zinc/76/70/51/555767051.db2.gz	HHZZNNZJDXPSGX-OAQYLSRUSA-N	-1	0	456.470	2.450	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c([O-])c1	ZINC000020309564	555767059	/nfs/dbraw/zinc/76/70/59/555767059.db2.gz	CBAKYWJPKWDETO-OAQYLSRUSA-N	-1	0	456.470	2.450	50	30		JEEARM
N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1	ZINC000032961688	556578761	/nfs/dbraw/zinc/57/87/61/556578761.db2.gz	XCVFHKHLKGEZMH-UHFFFAOYSA-N	-1	0	450.467	2.499	50	30		JEEARM
Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1cccc(C#N)c1	ZINC000065097733	569661453	/nfs/dbraw/zinc/66/14/53/569661453.db2.gz	BAFTYOBYIVGVBQ-UHFFFAOYSA-N	-1	0	459.509	2.251	50	30		JEEARM
Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000065097729	569661545	/nfs/dbraw/zinc/66/15/45/569661545.db2.gz	CPRXRDIPKHRTTH-UHFFFAOYSA-N	-1	0	459.509	2.251	50	30		JEEARM
C[C@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000250895125	570079286	/nfs/dbraw/zinc/07/92/86/570079286.db2.gz	IMBXEJJVJRTNOW-VJAIFZQZSA-N	-1	0	474.550	2.219	50	30		JEEARM
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	ZINC000003977781	194367979	/nfs/dbraw/zinc/36/79/79/194367979.db2.gz	IMBXEJJVJRTNOW-XYMSELFBSA-N	-1	0	474.550	2.219	50	30	in-man	JEEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C)cc1	ZINC000102892741	130374878	/nfs/dbraw/zinc/37/48/78/130374878.db2.gz	FHOYWTPUMNKMAH-YDJIHCHBSA-N	-1	0	458.536	2.313	50	30		JEEARM
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000016741026	520912182	/nfs/dbraw/zinc/91/21/82/520912182.db2.gz	IPVLSJAUJHLJEC-XDLCVMBESA-N	-1	0	453.586	2.389	50	30		JEEARM
COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1OC	ZINC000020590657	523418497	/nfs/dbraw/zinc/41/84/97/523418497.db2.gz	MUOFIMMYCMHGSU-HMAPJEAMSA-N	-1	0	454.523	2.444	50	30		JEEARM
COc1ccc(C(=O)Oc2cc(/C=N\N=C3/NC(=O)[C@H](CC(=O)[O-])S3)ccc2OC)cc1	ZINC000016115727	523774805	/nfs/dbraw/zinc/77/48/05/523774805.db2.gz	NTHLETHJLDQWIZ-CBVHTYNASA-N	-1	0	457.464	2.319	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000016741138	527576179	/nfs/dbraw/zinc/57/61/79/527576179.db2.gz	GVKLNBZORIJMIG-BFESSNOMSA-N	-1	0	461.359	2.305	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000009383927	527576689	/nfs/dbraw/zinc/57/66/89/527576689.db2.gz	OJMRUPKIVQYIMP-YHCMSDNUSA-N	-1	0	461.359	2.305	50	30		JEEARM
COC(=O)CN1c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2[C@@](O)(C(F)(F)F)C1=O	ZINC000002052692	554011928	/nfs/dbraw/zinc/01/19/28/554011928.db2.gz	ZWKWVMXPEMBEBR-NSHDSACASA-N	-1	0	455.229	2.268	50	30		JEEARM
NS(=O)(=O)c1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1	ZINC000008935243	554830092	/nfs/dbraw/zinc/83/00/92/554830092.db2.gz	GQPNGYAOSKNWRF-GFMRDNFCSA-N	-1	0	464.463	2.461	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2OC)c([O-])c1	ZINC000020309544	555767080	/nfs/dbraw/zinc/76/70/80/555767080.db2.gz	XXBIBSIIMACCTN-QFIPXVFZSA-N	-1	0	468.506	2.320	50	30		JEEARM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21	ZINC000100910829	569775329	/nfs/dbraw/zinc/77/53/29/569775329.db2.gz	XMIZPJRBHMBFNQ-BXWFABGCSA-N	-1	0	464.861	2.314	50	30		JEEARM
O=C([N-]S(=O)(=O)[C@H]1CCS(=O)(=O)C1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000040150546	569819670	/nfs/dbraw/zinc/81/96/70/569819670.db2.gz	VJQOZJZTKKMGME-ZDUSSCGKSA-N	-1	0	499.489	2.303	50	30		JEEARM
COC(=O)C[C@@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000218309656	569883215	/nfs/dbraw/zinc/88/32/15/569883215.db2.gz	HVKKEGPXHKLIPR-PBHICJAKSA-N	-1	0	472.519	2.398	50	30		JEEARM
[O-]c1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000252630112	570089283	/nfs/dbraw/zinc/08/92/83/570089283.db2.gz	UUVKUUYGIMMULQ-UHFFFAOYSA-N	-1	0	498.769	2.112	50	30		JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](CC(C)C)C(N)=O)C1=O)O2	ZINC000263585461	570171057	/nfs/dbraw/zinc/17/10/57/570171057.db2.gz	IXYZYLKGOVORSO-YOOYVXQLSA-N	-1	0	456.495	2.058	50	30	biogenic	JEEARM
N#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc(I)cc2)C(=O)[O-])cc1	ZINC000004489562	194391188	/nfs/dbraw/zinc/39/11/88/194391188.db2.gz	PGHNYYIUTHTLER-HNNXBMFYSA-N	-1	0	456.261	2.137	50	30		JEEARM
COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1	ZINC000020590553	521936808	/nfs/dbraw/zinc/93/68/08/521936808.db2.gz	WWCFLLMNAQUGBR-STZFKDTASA-N	-1	0	452.507	2.213	50	30		JEEARM
COC(=O)c1scc(S(=O)(=O)Cc2ccco2)c1[N-]/N=C(\C#N)S(=O)(=O)C(C)C	ZINC000002157915	522438895	/nfs/dbraw/zinc/43/88/95/522438895.db2.gz	QRCIZARRBXDNFN-QGOAFFKASA-N	-1	0	459.527	2.174	50	30		JEEARM
COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)c(OC)c1OC	ZINC000020589622	523419330	/nfs/dbraw/zinc/41/93/30/523419330.db2.gz	ZATPSMLFEYXUEQ-STZFKDTASA-N	-1	0	484.549	2.453	50	30		JEEARM
[O-]c1c(Cl)cc(Br)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000009296497	526324354	/nfs/dbraw/zinc/32/43/54/526324354.db2.gz	ODGHTGOKQHCSLM-SRZZPIQSSA-N	-1	0	498.769	2.112	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009266280	527576099	/nfs/dbraw/zinc/57/60/99/527576099.db2.gz	UDOBRHAEFPITPI-BBVBSRCGSA-N	-1	0	466.459	2.442	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000009347815	527576377	/nfs/dbraw/zinc/57/63/77/527576377.db2.gz	OJMRUPKIVQYIMP-BFESSNOMSA-N	-1	0	461.359	2.305	50	30		JEEARM
COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[n-]c(=O)c2C#N)c1	ZINC000002995601	554421354	/nfs/dbraw/zinc/42/13/54/554421354.db2.gz	MFBIUOFKXQKEGQ-UHFFFAOYSA-N	-1	0	471.520	2.108	50	30		JEEARM
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)cc2)cc1[N+](=O)[O-]	ZINC000006489070	554545928	/nfs/dbraw/zinc/54/59/28/554545928.db2.gz	QZPRWSHXYJBSCG-OVEPSTSESA-N	-1	0	492.491	2.067	50	30		JEEARM
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)NCCC(=O)[O-])ccc2C1=O	ZINC000008790375	554683553	/nfs/dbraw/zinc/68/35/53/554683553.db2.gz	YONXMCIBVLEGTK-UKWGHVSLSA-N	-1	0	457.435	2.298	50	30	biogenic	JEEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000008790524	554683784	/nfs/dbraw/zinc/68/37/84/554683784.db2.gz	INAPSRNZRWBOPA-PGQWVYTBSA-N	-1	0	457.435	2.297	50	30	biogenic	JEEARM
[O-]c1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000008872347	554768541	/nfs/dbraw/zinc/76/85/41/554768541.db2.gz	HZDXPLKENUHGFN-SRZZPIQSSA-N	-1	0	454.318	2.003	50	30		JEEARM
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020309489	555766499	/nfs/dbraw/zinc/76/64/99/555766499.db2.gz	HTDQVXQDVFWYLP-JOCHJYFZSA-N	-1	0	468.506	2.320	50	30		JEEARM
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020309486	555766516	/nfs/dbraw/zinc/76/65/16/555766516.db2.gz	HTDQVXQDVFWYLP-QFIPXVFZSA-N	-1	0	468.506	2.320	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c([O-])c1	ZINC000020309441	555766591	/nfs/dbraw/zinc/76/65/91/555766591.db2.gz	XELDRISTXRNMTQ-NRFANRHFSA-N	-1	0	453.495	2.096	50	30		JEEARM
N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000031817807	556407634	/nfs/dbraw/zinc/40/76/34/556407634.db2.gz	OGZDWEKNBFZJFK-QFIPXVFZSA-N	-1	0	476.493	2.186	50	30		JEEARM
N#CCCN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1	ZINC000032961976	569602710	/nfs/dbraw/zinc/60/27/10/569602710.db2.gz	HERDRZYVIIGUOX-UHFFFAOYSA-N	-1	0	450.467	2.499	50	30		JEEARM
COC(=O)C[C@@H](c1cccnc1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2cccnc2)=C([O-])C1=O	ZINC000217940691	569882238	/nfs/dbraw/zinc/88/22/38/569882238.db2.gz	PXMDKZULXXPWBG-HOTGVXAUSA-N	-1	0	466.446	2.246	50	30	biogenic	JEEARM
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)[O-])nnc1[C@H]1CCS(=O)(=O)C1	ZINC000009882455	519213053	/nfs/dbraw/zinc/21/30/53/519213053.db2.gz	FYBQJMGBUHESFJ-NSHDSACASA-N	-1	0	470.960	2.449	50	30		JEEARM
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000016741024	520912362	/nfs/dbraw/zinc/91/23/62/520912362.db2.gz	IPVLSJAUJHLJEC-WIWAJNDWSA-N	-1	0	453.586	2.389	50	30		JEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009235337	527571264	/nfs/dbraw/zinc/57/12/64/527571264.db2.gz	XYHORIRXSYNFIY-FMUFKYDXSA-N	-1	0	452.432	2.051	50	30		JEEARM
COc1ccc2c(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nnnn3C)c[nH]c2c1	ZINC000008758610	554660734	/nfs/dbraw/zinc/66/07/34/554660734.db2.gz	HHYJFEHXBQWMQQ-UHFFFAOYSA-N	-1	0	494.585	2.026	50	30		JEEARM
O=C([O-])C1CCN(S(=O)(=O)c2ccc(N=NCc3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)CC1	ZINC000008762090	554661606	/nfs/dbraw/zinc/66/16/06/554661606.db2.gz	NBOOYAYZMPADNQ-SRZZPIQSSA-N	-1	0	476.467	2.255	50	30		JEEARM
O=C([O-])C1CCN(S(=O)(=O)c2ccc(N=NCc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])c2)CC1	ZINC000008762088	554661641	/nfs/dbraw/zinc/66/16/41/554661641.db2.gz	HAPGIASVKDQJKV-UDWIEESQSA-N	-1	0	477.455	2.434	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1	ZINC000020309536	555766993	/nfs/dbraw/zinc/76/69/93/555766993.db2.gz	AOMXRSIPMGRDMH-OAQYLSRUSA-N	-1	0	483.477	2.220	50	30		JEEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000020351057	555780014	/nfs/dbraw/zinc/78/00/14/555780014.db2.gz	IRBCUSYAIJAGSZ-FEMPBKKVSA-N	-1	0	474.466	2.485	50	30		JEEARM
N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031818496	556408089	/nfs/dbraw/zinc/40/80/89/556408089.db2.gz	YBDKLRUFOKMESL-JOCHJYFZSA-N	-1	0	476.493	2.186	50	30		JEEARM
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961694	556578747	/nfs/dbraw/zinc/57/87/47/556578747.db2.gz	SURBIIHCFPUPIH-UHFFFAOYSA-N	-1	0	456.524	2.424	50	30		JEEARM
Cc1cc(C)nc(N=C([N-]S(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)N2CCOCC2)n1	ZINC000096602036	569742470	/nfs/dbraw/zinc/74/24/70/569742470.db2.gz	ZFZYBKJPCAVIKR-UHFFFAOYSA-N	-1	0	463.951	2.119	50	30		JEEARM
O=C(CCCN1C(=O)CNC1=O)[N-]S(=O)(=O)c1cc(Br)ccc1Br	ZINC000040129664	569816949	/nfs/dbraw/zinc/81/69/49/569816949.db2.gz	SXNIYOYZVWCSEJ-UHFFFAOYSA-N	-1	0	483.138	2.189	50	30		JEEARM
COC(=O)C[C@H](c1cccnc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cccnc2)C(=O)C1=O	ZINC000217940543	569882180	/nfs/dbraw/zinc/88/21/80/569882180.db2.gz	PXMDKZULXXPWBG-HZPDHXFCSA-N	-1	0	466.446	2.246	50	30	biogenic	JEEARM
COC(=O)C[C@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000218309622	569883252	/nfs/dbraw/zinc/88/32/52/569883252.db2.gz	HVKKEGPXHKLIPR-RHSMWYFYSA-N	-1	0	472.519	2.398	50	30		JEEARM
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000257357370	570153605	/nfs/dbraw/zinc/15/36/05/570153605.db2.gz	NSUOIXNBPZQTLB-NBGDSQMISA-N	-1	0	472.534	2.428	50	30		JEEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1	ZINC000102892742	130374871	/nfs/dbraw/zinc/37/48/71/130374871.db2.gz	FHOYWTPUMNKMAH-NHFXJNLRSA-N	-1	0	458.536	2.313	50	30		JEEARM
CC(C)(C)NC(=O)CCN(/N=C/c1ccc(O)c(C(=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21	ZINC000016322855	518722855	/nfs/dbraw/zinc/72/28/55/518722855.db2.gz	WBAZZTSVAWPYMK-YDZHTSKRSA-N	-1	0	472.523	2.180	50	30		JEEARM
CCOc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)[O-]	ZINC000006600556	520642102	/nfs/dbraw/zinc/64/21/02/520642102.db2.gz	MDEJRMBINMLEEV-OEAKJJBVSA-N	-1	0	455.519	2.380	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1	ZINC000020309539	523558960	/nfs/dbraw/zinc/55/89/60/523558960.db2.gz	AOMXRSIPMGRDMH-NRFANRHFSA-N	-1	0	483.477	2.220	50	30		JEEARM
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12C(=O)N(CC(=O)[O-])c1ccccc12	ZINC000027021706	523791364	/nfs/dbraw/zinc/79/13/64/523791364.db2.gz	OEOAQCNEAHPQIZ-HSZRJFAPSA-N	-1	0	470.865	2.150	50	30		JEEARM
Cc1csc(C(C#N)=C([O-])COC(=O)CNC(=O)c2ccccc2I)n1	ZINC000009222452	526401152	/nfs/dbraw/zinc/40/11/52/526401152.db2.gz	SGPPBSBIYJEJTP-LBPRGKRZSA-N	-1	0	483.287	2.206	50	30		JEEARM
Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)n1	ZINC000009591044	555404419	/nfs/dbraw/zinc/40/44/19/555404419.db2.gz	JDWHLWQEWGIRMS-PRXHZCDDSA-N	-1	0	482.971	2.402	50	30		JEEARM
CC(=O)Nc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3[O-])S2)cc1	ZINC000096576574	569741557	/nfs/dbraw/zinc/74/15/57/569741557.db2.gz	KLUQIPJGEVOUGL-SXGWCWSVSA-N	-1	0	462.465	2.208	50	30		JEEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000252679687	570094381	/nfs/dbraw/zinc/09/43/81/570094381.db2.gz	PZKVVXINSMMEGU-OCGMYNLISA-N	-1	0	475.586	2.128	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3nnc4ccccn43)C1=O)O2	ZINC000253401299	570096582	/nfs/dbraw/zinc/09/65/82/570096582.db2.gz	FNBPAVUHYVBXMK-WGKDYUSESA-N	-1	0	488.500	2.444	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)Nc3nccs3)C1=O)O2	ZINC000253412596	570098002	/nfs/dbraw/zinc/09/80/02/570098002.db2.gz	RLXGHRPRQUCCTH-VOCPSOEZSA-N	-1	0	483.502	2.253	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCc3nc(C)no3)C1=O)O2	ZINC000253413394	570098240	/nfs/dbraw/zinc/09/82/40/570098240.db2.gz	UROJNVRKOHIDHM-OBZJUVQRSA-N	-1	0	467.478	2.482	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCn3nccc3C)C1=O)O2	ZINC000253413833	570098405	/nfs/dbraw/zinc/09/84/05/570098405.db2.gz	VUEOHJNEHXJLDD-VRBZIXIWSA-N	-1	0	451.479	2.363	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C(N)=O)c3ccc(O)cc3)C1=O)O2	ZINC000263586242	570171648	/nfs/dbraw/zinc/17/16/48/570171648.db2.gz	RQBJJQZRPQMHHB-UXCAVGAOSA-N	-1	0	492.484	2.090	50	30	biogenic	JEEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000004097472	194377058	/nfs/dbraw/zinc/37/70/58/194377058.db2.gz	VWQWXZAWFPZJDA-CGVGKPPMSA-N	-1	0	462.539	2.197	50	30	investigational	JEEARM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000012876066	195166179	/nfs/dbraw/zinc/16/61/79/195166179.db2.gz	WVSVAJGDZIWYBX-WFLBVZAHSA-N	-1	0	460.523	2.406	50	30	biogenic,in-vitro	JEEARM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000012879355	195167660	/nfs/dbraw/zinc/16/76/60/195167660.db2.gz	IMWBZDUOZWSUQI-WFLBVZAHSA-N	-1	0	458.507	2.182	50	30	biogenic	JEEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533225	195477203	/nfs/dbraw/zinc/47/72/03/195477203.db2.gz	DADOOOYPFQVZKE-NDBPYYBDSA-N	-1	0	499.608	2.131	50	30	biogenic	JEEARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)C=Cc2ccccc2)cc1	ZINC000033497413	518478553	/nfs/dbraw/zinc/47/85/53/518478553.db2.gz	JJNHUYZKMDOMEI-WUFNSSIPSA-N	-1	0	451.526	2.269	50	30		JEEARM
O=C([N-]S(=O)(=O)Oc1ccccc1F)N1CCN(c2c(Cl)cc(Cl)c[n+]2[O-])CC1	ZINC000003622191	527159083	/nfs/dbraw/zinc/15/90/83/527159083.db2.gz	MUVKQCHZSKVJGJ-UHFFFAOYSA-N	-1	0	465.290	2.126	50	30		JEEARM
C/N=C1/S/C(=C\c2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)N1C	ZINC000000979279	553890459	/nfs/dbraw/zinc/89/04/59/553890459.db2.gz	KXRRUVCILVLZMP-SEHSYKNOSA-N	-1	0	462.265	2.295	50	30		JEEARM
[O-]c1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000008386302	554569139	/nfs/dbraw/zinc/56/91/39/554569139.db2.gz	UUVKUUYGIMMULQ-SRZZPIQSSA-N	-1	0	498.769	2.112	50	30		JEEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000008790982	554684151	/nfs/dbraw/zinc/68/41/51/554684151.db2.gz	LKDLHLKBDBOSTK-ZDLGFXPLSA-N	-1	0	457.435	2.298	50	30	biogenic	JEEARM
O=C1[N-]C(=S)NC(=O)C1=NNc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl	ZINC000009283094	555053668	/nfs/dbraw/zinc/05/36/68/555053668.db2.gz	NNIHFQYXTMYODO-UHFFFAOYSA-N	-1	0	472.335	2.093	50	30		JEEARM
C#CCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2cc(Cl)c(OC)cc2OC)c1	ZINC000018417340	556321140	/nfs/dbraw/zinc/32/11/40/556321140.db2.gz	QRAMDISTMHWSOU-UHFFFAOYSA-N	-1	0	496.925	2.073	50	30		JEEARM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1	ZINC000031773899	556403973	/nfs/dbraw/zinc/40/39/73/556403973.db2.gz	AHYCTVUVTZKPOE-UHFFFAOYSA-N	-1	0	475.939	2.340	50	30		JEEARM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21	ZINC000100910834	569775341	/nfs/dbraw/zinc/77/53/41/569775341.db2.gz	XMIZPJRBHMBFNQ-FRQCXROJSA-N	-1	0	464.861	2.314	50	30		JEEARM
COC(=O)C[C@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000218309709	569883210	/nfs/dbraw/zinc/88/32/10/569883210.db2.gz	HVKKEGPXHKLIPR-WMLDXEAASA-N	-1	0	472.519	2.398	50	30		JEEARM
COC(=O)C[C@@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000230483018	570046395	/nfs/dbraw/zinc/04/63/95/570046395.db2.gz	RGDYBDZDRUEEGS-PBHICJAKSA-N	-1	0	472.519	2.241	50	30		JEEARM
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000253370781	570095300	/nfs/dbraw/zinc/09/53/00/570095300.db2.gz	VWQWXZAWFPZJDA-HPJDRIDUSA-N	-1	0	462.539	2.197	50	30		JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](O)COCc3ccco3)C1=O)O2	ZINC000253404733	570097050	/nfs/dbraw/zinc/09/70/50/570097050.db2.gz	HYEGVHBQCURZSO-RSHYARCCSA-N	-1	0	497.500	2.329	50	30	biogenic	JEEARM
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533219	570103172	/nfs/dbraw/zinc/10/31/72/570103172.db2.gz	DADOOOYPFQVZKE-CWHDGDOVSA-N	-1	0	499.608	2.131	50	30	biogenic	JEEARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	ZINC000003354540	194297498	/nfs/dbraw/zinc/29/74/98/194297498.db2.gz	LZJRCYHDBIUJFC-UHFFFAOYSA-N	-1	0	451.526	2.389	50	30		JEEARM
C/C(=N\NC(N)=S)c1cc(I)c([O-])c(I)c1	ZINC000009144878	518463387	/nfs/dbraw/zinc/46/33/87/518463387.db2.gz	DQOUYKMWGFTDTQ-YIXHJXPBSA-N	-1	0	461.066	2.159	50	30		JEEARM
C=CCSc1nc([O-])c(C(c2ccncc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[nH]1	ZINC000012343936	519079762	/nfs/dbraw/zinc/07/97/62/519079762.db2.gz	XLXQWQVYBCOWKF-UHFFFAOYSA-N	-1	0	457.537	2.396	50	30		JEEARM
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000011907331	520912379	/nfs/dbraw/zinc/91/23/79/520912379.db2.gz	IPVLSJAUJHLJEC-DKYWCIHHSA-N	-1	0	453.586	2.389	50	30		JEEARM
CCN(CC)c1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000016741025	520913168	/nfs/dbraw/zinc/91/31/68/520913168.db2.gz	IPVLSJAUJHLJEC-ZVDNPCSMSA-N	-1	0	453.586	2.389	50	30		JEEARM
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000008876795	521967965	/nfs/dbraw/zinc/96/79/65/521967965.db2.gz	MYIUGIUSZUYLNF-JGSGYBEMSA-N	-1	0	457.435	2.297	50	30	biogenic	JEEARM
COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NN=C1C(=O)[N-]C(=S)NC1=O	ZINC000009283095	521973425	/nfs/dbraw/zinc/97/34/25/521973425.db2.gz	HSZISLIDWXVVHS-UHFFFAOYSA-N	-1	0	494.316	2.331	50	30		JEEARM
Cc1cc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)ccc1Br	ZINC000009130481	525046455	/nfs/dbraw/zinc/04/64/55/525046455.db2.gz	SHVWPBFTCFGCCN-VHLXVWNNSA-N	-1	0	461.359	2.224	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000016741136	527576799	/nfs/dbraw/zinc/57/67/99/527576799.db2.gz	GVKLNBZORIJMIG-VHLXVWNNSA-N	-1	0	461.359	2.305	50	30		JEEARM
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)[N-]C(=O)NC3=O)c2)cc1Cl	ZINC000009283096	555053630	/nfs/dbraw/zinc/05/36/30/555053630.db2.gz	LUEXDQCIRPBZOM-UHFFFAOYSA-N	-1	0	470.294	2.237	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2OC)c([O-])c1	ZINC000020309541	555766893	/nfs/dbraw/zinc/76/68/93/555766893.db2.gz	XXBIBSIIMACCTN-JOCHJYFZSA-N	-1	0	468.506	2.320	50	30		JEEARM
COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nnnn3C)c2c1	ZINC000018063607	556281946	/nfs/dbraw/zinc/28/19/46/556281946.db2.gz	KVWAKLCRTDSSFA-UHFFFAOYSA-N	-1	0	494.585	2.026	50	30		JEEARM
CCOC(=O)[C@]([N-]C(C)=O)(OC[C@@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	ZINC000098023021	569749870	/nfs/dbraw/zinc/74/98/70/569749870.db2.gz	UIVKZHUJLURNNS-APPZFPTMSA-N	-1	0	451.238	2.197	50	30		JEEARM
COC(=O)C[C@@H](c1ccncc1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2ccncc2)=C([O-])C1=O	ZINC000217963283	569882294	/nfs/dbraw/zinc/88/22/94/569882294.db2.gz	KXXNZKFFIBNECV-HOTGVXAUSA-N	-1	0	466.446	2.246	50	30	biogenic	JEEARM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21	ZINC000221544291	569883754	/nfs/dbraw/zinc/88/37/54/569883754.db2.gz	XMIZPJRBHMBFNQ-MDZRGWNJSA-N	-1	0	464.861	2.314	50	30		JEEARM
COC(=O)C[C@@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000230483054	570046387	/nfs/dbraw/zinc/04/63/87/570046387.db2.gz	RGDYBDZDRUEEGS-YOEHRIQHSA-N	-1	0	472.519	2.241	50	30		JEEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000252679686	570094375	/nfs/dbraw/zinc/09/43/75/570094375.db2.gz	PZKVVXINSMMEGU-NWZQTUALSA-N	-1	0	475.586	2.128	50	30	biogenic	JEEARM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000253500091	570101157	/nfs/dbraw/zinc/10/11/57/570101157.db2.gz	VWQWXZAWFPZJDA-UNMHTEDFSA-N	-1	0	462.539	2.197	50	30		JEEARM
C/N=C1\S/C(=C\c2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)N1C	ZINC000013881083	518573107	/nfs/dbraw/zinc/57/31/07/518573107.db2.gz	KXRRUVCILVLZMP-XQCYLAQVSA-N	-1	0	462.265	2.295	50	30		JEEARM
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)[O-])nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000009882454	519213113	/nfs/dbraw/zinc/21/31/13/519213113.db2.gz	FYBQJMGBUHESFJ-LLVKDONJSA-N	-1	0	470.960	2.449	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009266283	527576274	/nfs/dbraw/zinc/57/62/74/527576274.db2.gz	UDOBRHAEFPITPI-WVTFGQHQSA-N	-1	0	466.459	2.442	50	30		JEEARM
O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCCC3)ccc1-2)N1CCCC1	ZINC000000879510	553815643	/nfs/dbraw/zinc/81/56/43/553815643.db2.gz	MTCZXZQNRRRNDB-UHFFFAOYSA-N	-1	0	461.565	2.463	50	30		JEEARM
N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccc(I)cc2)C(=O)[O-])cc1	ZINC000006182995	554515950	/nfs/dbraw/zinc/51/59/50/554515950.db2.gz	PGHNYYIUTHTLER-OAHLLOKOSA-N	-1	0	456.261	2.137	50	30		JEEARM
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000008876819	554772117	/nfs/dbraw/zinc/77/21/17/554772117.db2.gz	MYIUGIUSZUYLNF-MSBCHBQFSA-N	-1	0	457.435	2.297	50	30	biogenic	JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c([O-])c1	ZINC000020309494	555766623	/nfs/dbraw/zinc/76/66/23/555766623.db2.gz	PLJUSRCXLJBCLR-QHCPKHFHSA-N	-1	0	498.532	2.329	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c([O-])c1	ZINC000020309566	555767111	/nfs/dbraw/zinc/76/71/11/555767111.db2.gz	CBAKYWJPKWDETO-NRFANRHFSA-N	-1	0	456.470	2.450	50	30		JEEARM
CC[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000020573038	555824438	/nfs/dbraw/zinc/82/44/38/555824438.db2.gz	OCKJTCXSAFANAA-GOSISDBHSA-N	-1	0	499.574	2.474	50	30		JEEARM
C=CCOc1c(I)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1OC	ZINC000016115786	556126569	/nfs/dbraw/zinc/12/65/69/556126569.db2.gz	AIIJGUBQXMXVDS-MEBUONCMSA-N	-1	0	489.291	2.261	50	30		JEEARM
C=CCc1c(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)[nH]c1=O	ZINC000018324704	556319611	/nfs/dbraw/zinc/31/96/11/556319611.db2.gz	DKTOJHBUEYXBNS-UHFFFAOYSA-N	-1	0	486.579	2.437	50	30		JEEARM
COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)cc1OC	ZINC000032961964	569602672	/nfs/dbraw/zinc/60/26/72/569602672.db2.gz	GFLPWGUOWMKYLF-UHFFFAOYSA-N	-1	0	474.539	2.238	50	30		JEEARM
N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036366394	569773030	/nfs/dbraw/zinc/77/30/30/569773030.db2.gz	BGSMOINRIZQWHJ-NRFANRHFSA-N	-1	0	451.458	2.470	50	30		JEEARM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21	ZINC000221544236	569883734	/nfs/dbraw/zinc/88/37/34/569883734.db2.gz	XMIZPJRBHMBFNQ-GPMSIDNRSA-N	-1	0	464.861	2.314	50	30		JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)Nc3cc(C)no3)C1=O)O2	ZINC000253408839	570097379	/nfs/dbraw/zinc/09/73/79/570097379.db2.gz	LDDBUUPMBUHNHJ-QAKGTIEWSA-N	-1	0	495.488	2.483	50	30	biogenic	JEEARM
COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1	ZINC000003646422	194348850	/nfs/dbraw/zinc/34/88/50/194348850.db2.gz	DXWWYCHXVXOBGX-QGZVFWFLSA-N	-1	0	459.458	2.436	50	30		JEEARM
CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@]43C(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000044430825	523778438	/nfs/dbraw/zinc/77/84/38/523778438.db2.gz	OGGVRVMISBQNMQ-YPBSLCSMSA-N	-1	0	492.609	2.409	50	30		JEEARM
O=C([O-])c1cccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCCOC4)n3)o2)c1	ZINC000004113370	526386913	/nfs/dbraw/zinc/38/69/13/526386913.db2.gz	CZGZALQJKUUDQO-ZVHZXABRSA-N	-1	0	479.497	2.297	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c([O-])c1	ZINC000020309446	555766525	/nfs/dbraw/zinc/76/65/25/555766525.db2.gz	JRXOAFZIDJKICB-NRFANRHFSA-N	-1	0	453.495	2.096	50	30		JEEARM
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020309504	555766885	/nfs/dbraw/zinc/76/68/85/555766885.db2.gz	UZBFQSYGMRMBRP-JOCHJYFZSA-N	-1	0	468.506	2.320	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c([O-])c1	ZINC000020309571	555767088	/nfs/dbraw/zinc/76/70/88/555767088.db2.gz	HHZZNNZJDXPSGX-NRFANRHFSA-N	-1	0	456.470	2.450	50	30		JEEARM
CC[C@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000020573040	555824486	/nfs/dbraw/zinc/82/44/86/555824486.db2.gz	OCKJTCXSAFANAA-SFHVURJKSA-N	-1	0	499.574	2.474	50	30		JEEARM
CCOC(=O)[C@@]([N-]C(C)=O)(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	ZINC000098023023	569749797	/nfs/dbraw/zinc/74/97/97/569749797.db2.gz	UIVKZHUJLURNNS-IONNQARKSA-N	-1	0	451.238	2.197	50	30		JEEARM
CCOC(=O)[C@]([N-]C(C)=O)(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	ZINC000098023025	569749875	/nfs/dbraw/zinc/74/98/75/569749875.db2.gz	UIVKZHUJLURNNS-CBAPKCEASA-N	-1	0	451.238	2.197	50	30		JEEARM
COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(c3ncccc3C#N)CC1)cn2CCC(=O)[O-]	ZINC000036353673	569771471	/nfs/dbraw/zinc/77/14/71/569771471.db2.gz	RIRGFZSGVYPXFD-QFIPXVFZSA-N	-1	0	463.494	2.339	50	30		JEEARM
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21	ZINC000136537842	569864700	/nfs/dbraw/zinc/86/47/00/569864700.db2.gz	AJLCTKXPLXJYIC-VBQJREDUSA-N	-1	0	471.252	2.489	50	30		JEEARM
COC(=O)C[C@H](c1ccncc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccncc2)C(=O)C1=O	ZINC000217963098	569882235	/nfs/dbraw/zinc/88/22/35/569882235.db2.gz	KXXNZKFFIBNECV-HZPDHXFCSA-N	-1	0	466.446	2.246	50	30	biogenic	JEEARM
COC(=O)C[C@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000230482977	570046408	/nfs/dbraw/zinc/04/64/08/570046408.db2.gz	RGDYBDZDRUEEGS-WMLDXEAASA-N	-1	0	472.519	2.241	50	30		JEEARM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252680217	570094507	/nfs/dbraw/zinc/09/45/07/570094507.db2.gz	XPPSOAUERBQGOO-PAKKNJALSA-N	-1	0	490.597	2.204	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](O)COCc3ccco3)C1=O)O2	ZINC000253404741	570097006	/nfs/dbraw/zinc/09/70/06/570097006.db2.gz	HYEGVHBQCURZSO-RTWQTJJASA-N	-1	0	497.500	2.329	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3nc(C)no3)C1=O)O2	ZINC000253411306	570097644	/nfs/dbraw/zinc/09/76/44/570097644.db2.gz	OLLYFGPMSYKNJG-MVLVPLOLSA-N	-1	0	453.451	2.092	50	30	biogenic	JEEARM
COc1ccc2[nH]c3c(nc([O-])n(N=Cc4cc(OC)c(OC(C)=O)c(OC)c4)c3=O)c2c1	ZINC000253533480	570103325	/nfs/dbraw/zinc/10/33/25/570103325.db2.gz	LLFNMYPZZOIWAZ-UHFFFAOYSA-N	-1	0	452.423	2.417	50	30		JEEARM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)C=Cc2ccccc2)cc1	ZINC000033497414	518478722	/nfs/dbraw/zinc/47/87/22/518478722.db2.gz	JJNHUYZKMDOMEI-DINCDJDBSA-N	-1	0	451.526	2.269	50	30		JEEARM
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c([O-])c([N+](=O)[O-])c1	ZINC000035877231	520502851	/nfs/dbraw/zinc/50/28/51/520502851.db2.gz	IRBCUSYAIJAGSZ-QOJFYFMMSA-N	-1	0	474.466	2.485	50	30		JEEARM
Cc1cc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)ccc1Br	ZINC000009130480	525046857	/nfs/dbraw/zinc/04/68/57/525046857.db2.gz	SHVWPBFTCFGCCN-BFESSNOMSA-N	-1	0	461.359	2.224	50	30		JEEARM
COc1cccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)c1OC	ZINC000020590128	525766234	/nfs/dbraw/zinc/76/62/34/525766234.db2.gz	KWBGIPBEPLFIIQ-STZFKDTASA-N	-1	0	454.523	2.444	50	30		JEEARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(Br)c(Br)c1OCC#N	ZINC000002772644	554337748	/nfs/dbraw/zinc/33/77/48/554337748.db2.gz	KDSQWIHBTXSVKL-UHFFFAOYSA-N	-1	0	473.077	2.262	50	30		JEEARM
Cc1csc(C(C#N)=C([O-])COC(=O)C=Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)n1	ZINC000009591058	555404263	/nfs/dbraw/zinc/40/42/63/555404263.db2.gz	JDWHLWQEWGIRMS-MXKYZYEVSA-N	-1	0	482.971	2.402	50	30		JEEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(I)cc2)c1=O	ZINC000013573797	555512042	/nfs/dbraw/zinc/51/20/42/555512042.db2.gz	GAZUQYLJGWPKQI-ZHZULCJRSA-N	-1	0	494.274	2.457	50	30		JEEARM
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000012552366	556035238	/nfs/dbraw/zinc/03/52/38/556035238.db2.gz	FEBUAFSFQQMEPE-UHFFFAOYSA-N	-1	0	478.596	2.226	50	30		JEEARM
CC(C)(C)NC(=O)CCN(/N=C/c1cc([N+](=O)[O-])ccc1[O-])C1=NS(=O)(=O)c2ccccc21	ZINC000027572683	556299148	/nfs/dbraw/zinc/29/91/48/556299148.db2.gz	VSHQVWOJRLBARH-LPYMAVHISA-N	-1	0	473.511	2.390	50	30		JEEARM
COc1cc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)cc(OC)c1OC	ZINC000037857537	569799403	/nfs/dbraw/zinc/79/94/03/569799403.db2.gz	CKILOHRSJBFIEZ-UDWIEESQSA-N	-1	0	484.549	2.453	50	30		JEEARM
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252680218	570094499	/nfs/dbraw/zinc/09/44/99/570094499.db2.gz	XPPSOAUERBQGOO-PKCHZSKFSA-N	-1	0	490.597	2.204	50	30	biogenic	JEEARM
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CC(N)=O)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000253533685	570103438	/nfs/dbraw/zinc/10/34/38/570103438.db2.gz	PZKVVXINSMMEGU-GUYKVMEMSA-N	-1	0	475.586	2.128	50	30	biogenic	JEEARM
COc1cc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)cc(OC)c1OC	ZINC000020589380	521966918	/nfs/dbraw/zinc/96/69/18/521966918.db2.gz	CKILOHRSJBFIEZ-NDENLUEZSA-N	-1	0	484.549	2.453	50	30		JEEARM
COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020309501	524170840	/nfs/dbraw/zinc/17/08/40/524170840.db2.gz	UZBFQSYGMRMBRP-QFIPXVFZSA-N	-1	0	468.506	2.320	50	30		JEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009235341	527571109	/nfs/dbraw/zinc/57/11/09/527571109.db2.gz	XYHORIRXSYNFIY-RAKMVQGUSA-N	-1	0	452.432	2.051	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009383209	527576297	/nfs/dbraw/zinc/57/62/97/527576297.db2.gz	UDOBRHAEFPITPI-ONVNGOMYSA-N	-1	0	466.459	2.442	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000011907316	527576854	/nfs/dbraw/zinc/57/68/54/527576854.db2.gz	GVKLNBZORIJMIG-VLCBPTRESA-N	-1	0	461.359	2.305	50	30		JEEARM
Nc1nonc1/N=C/c1cc(I)cc(I)c1[O-]	ZINC000015218779	527579488	/nfs/dbraw/zinc/57/94/88/527579488.db2.gz	QOUJRNMCOAYZBG-QLKAYGNNSA-N	-1	0	455.981	2.317	50	30		JEEARM
C=CCN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000002292671	554136240	/nfs/dbraw/zinc/13/62/40/554136240.db2.gz	LRFRWBBCFKLHCO-SEYXRHQNSA-N	-1	0	489.394	2.441	50	30		JEEARM
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21	ZINC000002571535	554236784	/nfs/dbraw/zinc/23/67/84/554236784.db2.gz	AJLCTKXPLXJYIC-KEYYUXOJSA-N	-1	0	471.252	2.489	50	30		JEEARM
CC1=CC(=O)/C(=C/NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(=O)O1	ZINC000005345227	554488646	/nfs/dbraw/zinc/48/86/46/554488646.db2.gz	PQTYMEQOKWVEKY-LCYFTJDESA-N	-1	0	450.523	2.144	50	30		JEEARM
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@H](C)C(=O)[O-])ccc2C1=O	ZINC000008790435	554683699	/nfs/dbraw/zinc/68/36/99/554683699.db2.gz	WUVMMFOSIFRARJ-JPTRRLIOSA-N	-1	0	457.435	2.297	50	30	biogenic	JEEARM
N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000031817801	556407832	/nfs/dbraw/zinc/40/78/32/556407832.db2.gz	OGZDWEKNBFZJFK-JOCHJYFZSA-N	-1	0	476.493	2.186	50	30		JEEARM
CCOC(=O)[C@@]([N-]C(C)=O)(OC[C@@H]1COC(C(F)(F)F)(C(F)(F)F)O1)C(F)(F)F	ZINC000098023018	569749836	/nfs/dbraw/zinc/74/98/36/569749836.db2.gz	UIVKZHUJLURNNS-VXNVDRBHSA-N	-1	0	451.238	2.197	50	30		JEEARM
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21	ZINC000221543523	569883729	/nfs/dbraw/zinc/88/37/29/569883729.db2.gz	CJBHUVMMBVNRBZ-VBQJREDUSA-N	-1	0	470.359	2.201	50	30		JEEARM
COC(=O)C[C@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000230482934	570046402	/nfs/dbraw/zinc/04/64/02/570046402.db2.gz	RGDYBDZDRUEEGS-RHSMWYFYSA-N	-1	0	472.519	2.241	50	30		JEEARM
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccccc3)CC2)nc1C	ZINC000096283078	130029358	/nfs/dbraw/zinc/02/93/58/130029358.db2.gz	NEMHKCNXXRQYRF-UHFFFAOYSA-N	-1	0	470.551	2.301	50	30	in-vitro	JEEARM
C/N=C1\S/C(=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)N1C	ZINC000009311480	518570465	/nfs/dbraw/zinc/57/04/65/518570465.db2.gz	KXRRUVCILVLZMP-OKNZWECESA-N	-1	0	462.265	2.295	50	30		JEEARM
CC(C)(C)NC(=O)CCN(/N=C/c1cc(C(=O)[O-])ccc1O)C1=NS(=O)(=O)c2ccccc21	ZINC000009949065	518723175	/nfs/dbraw/zinc/72/31/75/518723175.db2.gz	CHEATDMEJANYFL-YDZHTSKRSA-N	-1	0	472.523	2.180	50	30		JEEARM
C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1	ZINC000021712960	518929594	/nfs/dbraw/zinc/92/95/94/518929594.db2.gz	RQAWXSVAXNJFSC-LJQANCHMSA-N	-1	0	473.551	2.411	50	30		JEEARM
COc1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)cc(OC)c1OC	ZINC000022785350	521968167	/nfs/dbraw/zinc/96/81/67/521968167.db2.gz	QVFQDJUKGYKVJE-NDENLUEZSA-N	-1	0	470.522	2.144	50	30		JEEARM
COc1ccc(C(=O)Oc2cc(/C=N\N=C3/NC(=O)[C@@H](CC(=O)[O-])S3)ccc2OC)cc1	ZINC000016115726	523772669	/nfs/dbraw/zinc/77/26/69/523772669.db2.gz	NTHLETHJLDQWIZ-ZTBJCTOSSA-N	-1	0	457.464	2.319	50	30		JEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009266282	527576530	/nfs/dbraw/zinc/57/65/30/527576530.db2.gz	UDOBRHAEFPITPI-CQIAGOGUSA-N	-1	0	466.459	2.442	50	30		JEEARM
C=CCOc1c(I)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1OC	ZINC000006603456	554556375	/nfs/dbraw/zinc/55/63/75/554556375.db2.gz	AIIJGUBQXMXVDS-VGTRTNLYSA-N	-1	0	489.291	2.261	50	30		JEEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000008790929	554684002	/nfs/dbraw/zinc/68/40/02/554684002.db2.gz	INAPSRNZRWBOPA-HALGXTDHSA-N	-1	0	457.435	2.297	50	30	biogenic	JEEARM
Cc1cc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)ccc1Br	ZINC000013592369	555527248	/nfs/dbraw/zinc/52/72/48/555527248.db2.gz	SHVWPBFTCFGCCN-YHCMSDNUSA-N	-1	0	461.359	2.224	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c([O-])c1	ZINC000020309439	555766502	/nfs/dbraw/zinc/76/65/02/555766502.db2.gz	XELDRISTXRNMTQ-OAQYLSRUSA-N	-1	0	453.495	2.096	50	30		JEEARM
N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031818500	556408033	/nfs/dbraw/zinc/40/80/33/556408033.db2.gz	YBDKLRUFOKMESL-QFIPXVFZSA-N	-1	0	476.493	2.186	50	30		JEEARM
CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(N2CCN(CCC#N)CC2)cc1C(=O)[O-]	ZINC000033007059	569615158	/nfs/dbraw/zinc/61/51/58/569615158.db2.gz	IKHHFEXULYATIK-UHFFFAOYSA-N	-1	0	485.566	2.488	50	30		JEEARM
COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(c3ncccc3C#N)CC1)cn2CCC(=O)[O-]	ZINC000036353674	569771440	/nfs/dbraw/zinc/77/14/40/569771440.db2.gz	RIRGFZSGVYPXFD-JOCHJYFZSA-N	-1	0	463.494	2.339	50	30		JEEARM
O=C([O-])[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]21	ZINC000221543458	569883690	/nfs/dbraw/zinc/88/36/90/569883690.db2.gz	CJBHUVMMBVNRBZ-CPUCHLNUSA-N	-1	0	470.359	2.201	50	30		JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCn3cccn3)C1=O)O2	ZINC000253412417	570097991	/nfs/dbraw/zinc/09/79/91/570097991.db2.gz	QYMLDZUTADMLSO-VRBZIXIWSA-N	-1	0	451.479	2.445	50	30	biogenic	JEEARM
C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1	ZINC000021712963	518919982	/nfs/dbraw/zinc/91/99/82/518919982.db2.gz	RQAWXSVAXNJFSC-IBGZPJMESA-N	-1	0	473.551	2.411	50	30		JEEARM
C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000009282812	519161352	/nfs/dbraw/zinc/16/13/52/519161352.db2.gz	FXJFYXSRVSFYIO-UHFFFAOYSA-N	-1	0	451.464	2.181	50	30		JEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009235339	527571624	/nfs/dbraw/zinc/57/16/24/527571624.db2.gz	XYHORIRXSYNFIY-MTWHIWOOSA-N	-1	0	452.432	2.051	50	30		JEEARM
Cc1ccc(S(=O)(=O)N=C([O-])NCCCN2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1	ZINC000019834521	555506236	/nfs/dbraw/zinc/50/62/36/555506236.db2.gz	PXTADQUMLBHANW-UHFFFAOYSA-N	-1	0	486.520	2.208	50	30		JEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c([O-])c1	ZINC000020309519	555767014	/nfs/dbraw/zinc/76/70/14/555767014.db2.gz	NVFWDWTVBQUANE-NRFANRHFSA-N	-1	0	456.470	2.450	50	30		JEEARM
NS(=O)(=O)c1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1	ZINC000100006021	569751289	/nfs/dbraw/zinc/75/12/89/569751289.db2.gz	GQPNGYAOSKNWRF-HIXSDJFHSA-N	-1	0	464.463	2.461	50	30		JEEARM
Cc1c(NN=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000101449824	569797708	/nfs/dbraw/zinc/79/77/08/569797708.db2.gz	AWUNHAUGPCTKTF-UQQQWYQISA-N	-1	0	497.309	2.298	50	30		JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)N3CCCC3)C1=O)O2	ZINC000253399466	570096383	/nfs/dbraw/zinc/09/63/83/570096383.db2.gz	CYNPKBLQBDSOQV-WVZPCHHUSA-N	-1	0	468.506	2.171	50	30	biogenic	JEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)NCc3ccco3)C1=O)O2	ZINC000253414624	570098546	/nfs/dbraw/zinc/09/85/46/570098546.db2.gz	XZSGHKDSPHMYFB-QAKGTIEWSA-N	-1	0	480.473	2.068	50	30	biogenic	JEEARM
C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000257357369	570153627	/nfs/dbraw/zinc/15/36/27/570153627.db2.gz	NSUOIXNBPZQTLB-HFQYMUAESA-N	-1	0	472.534	2.428	50	30		JEEARM