smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1ccc(O)cc1	ZINC000100571231	518462068	/nfs/dbraw/zinc/46/20/68/518462068.db2.gz	YKFMSBAVIWNARE-RSFOSLOZSA-N	-1	0	426.454	2.404	50	30		IEEARM
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-]	ZINC000095201981	522952925	/nfs/dbraw/zinc/95/29/25/522952925.db2.gz	LBGPMELXIHTQET-IBGZPJMESA-N	-1	0	443.456	2.136	50	30		IEEARM
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)NCCC(=O)[O-])ccc3C2=O)c1	ZINC000008876766	524799798	/nfs/dbraw/zinc/79/97/98/524799798.db2.gz	YMECUBJJBAILOQ-VXLYETTFSA-N	-1	0	427.409	2.290	50	30	biogenic	IEEARM
COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c1	ZINC000022785338	524800371	/nfs/dbraw/zinc/80/03/71/524800371.db2.gz	JEADUCZGQIKMPS-HMAPJEAMSA-N	-1	0	440.496	2.136	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000008996034	527576669	/nfs/dbraw/zinc/57/66/69/527576669.db2.gz	VKIMBYGGLLRFME-MVWSYIQLSA-N	-1	0	434.898	2.335	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020083718	527607471	/nfs/dbraw/zinc/60/74/71/527607471.db2.gz	KOQNZIOCWMPSSF-MRXNPFEDSA-N	-1	0	427.325	2.166	50	30		IEEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O	ZINC000101764784	557298399	/nfs/dbraw/zinc/29/83/99/557298399.db2.gz	SCXTXKAHGRENQF-CQSZACIVSA-N	-1	0	447.289	2.278	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102890272	557405484	/nfs/dbraw/zinc/40/54/84/557405484.db2.gz	QHXDWCUTRDCIPI-IBOXJLQUSA-N	-1	0	427.325	2.009	50	30		IEEARM
Cc1c(NC(=S)NN=Cc2cc([N+](=O)[O-])ccc2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000001908140	562925371	/nfs/dbraw/zinc/92/53/71/562925371.db2.gz	FRJRBJBDBBYDHS-RGVLZGJSSA-N	-1	0	426.458	2.419	50	30		IEEARM
O=C([O-])[C@@H]1CCCN1C(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	ZINC000008789939	562964172	/nfs/dbraw/zinc/96/41/72/562964172.db2.gz	YOWHBXKWZNEWRN-DMOKECBHSA-N	-1	0	437.404	2.486	50	30	biogenic	IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](CO)C(C)C)C1=O)O2	ZINC000263585431	568759047	/nfs/dbraw/zinc/75/90/47/568759047.db2.gz	ILOJMKHVPUDCJW-IOHINAGISA-N	-1	0	429.469	2.175	50	30	biogenic	IEEARM
CO[N-][N+](=O)CC(=O)Nc1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000334157669	568762167	/nfs/dbraw/zinc/76/21/67/568762167.db2.gz	FYMKZOZREPTJNR-UHFFFAOYSA-O	-1	0	433.388	2.290	50	30		IEEARM
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000252620387	569199294	/nfs/dbraw/zinc/19/92/94/569199294.db2.gz	MCZNFTBNWRVYPC-OAHLLOKOSA-N	-1	0	441.425	2.217	50	30		IEEARM
N#CCCNN=Cc1cc(I)c([O-])c(I)c1	ZINC000252680088	569210674	/nfs/dbraw/zinc/21/06/74/569210674.db2.gz	VRDWEYRBEWIWGM-UHFFFAOYSA-N	-1	0	441.010	2.439	50	30		IEEARM
O=C([O-])COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1	ZINC000008694775	569470132	/nfs/dbraw/zinc/47/01/32/569470132.db2.gz	RLKMZUCPLYLWBB-OEAKJJBVSA-N	-1	0	449.471	2.361	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	ZINC000009291223	569519786	/nfs/dbraw/zinc/51/97/86/569519786.db2.gz	LYBPPOZAYIRMDE-KCSHYBADSA-N	-1	0	437.326	2.460	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000009293184	569520187	/nfs/dbraw/zinc/52/01/87/569520187.db2.gz	RQLVMMHWLSRYKP-YOSPKHMWSA-N	-1	0	437.326	2.460	50	30		IEEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008790968	523425809	/nfs/dbraw/zinc/42/58/09/523425809.db2.gz	DPQRMPYBGMXGEK-ZUWLAJTLSA-N	-1	0	427.409	2.288	50	30	biogenic	IEEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000252678338	525350284	/nfs/dbraw/zinc/35/02/84/525350284.db2.gz	DZPROHKVTKFBQP-DPJIWMIASA-N	-1	0	448.560	2.244	50	30	biogenic	IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000009242916	527571201	/nfs/dbraw/zinc/57/12/01/527571201.db2.gz	WNRYBUBAUKUIEA-VHTNCOBCSA-N	-1	0	437.326	2.460	50	30		IEEARM
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1	ZINC000003646357	555943629	/nfs/dbraw/zinc/94/36/29/555943629.db2.gz	IMDDNNHYGVSKBQ-MRXNPFEDSA-N	-1	0	445.431	2.046	50	30		IEEARM
N#CCCN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1	ZINC000032961956	556579386	/nfs/dbraw/zinc/57/93/86/556579386.db2.gz	VJAALYYHWPYABV-UHFFFAOYSA-N	-1	0	432.477	2.360	50	30		IEEARM
COc1ccc(Cl)cc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000011907154	556671879	/nfs/dbraw/zinc/67/18/79/556671879.db2.gz	WLCRMXXTEKUURS-VJCCAIGVSA-N	-1	0	446.934	2.205	50	30		IEEARM
Cc1noc(C)c1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000012541577	557246659	/nfs/dbraw/zinc/24/66/59/557246659.db2.gz	UWDVFCQNWCKNRF-UHFFFAOYSA-N	-1	0	426.520	2.343	50	30		IEEARM
COCc1cc(C)nc(NN=CC2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c1C#N	ZINC000101350924	557280205	/nfs/dbraw/zinc/28/02/05/557280205.db2.gz	NPSFBQVIOSSRGM-YSURURNPSA-N	-1	0	434.456	2.016	50	30		IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H]3CC[C@H](O)CC3)C1=O)O2	ZINC000263584940	568904146	/nfs/dbraw/zinc/90/41/46/568904146.db2.gz	CGQSGZRONCWFIQ-IDYKKQPVSA-N	-1	0	441.480	2.462	50	30	biogenic	IEEARM
COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c1OC	ZINC000019370159	568989423	/nfs/dbraw/zinc/98/94/23/568989423.db2.gz	DOUFKOMYJLCHRN-STZFKDTASA-N	-1	0	440.496	2.136	50	30	biogenic	IEEARM
CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)[N-]c2c(C#N)cnn2CCC#N)s1	ZINC000170609160	569144607	/nfs/dbraw/zinc/14/46/07/569144607.db2.gz	JCFMFPRXUWHPOV-UHFFFAOYSA-N	-1	0	434.547	2.236	50	30		IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cnn(C)c3)C1=O)O2	ZINC000253395599	569264545	/nfs/dbraw/zinc/26/45/45/569264545.db2.gz	AMLWFCFREPJGOD-LJJIPZOBSA-N	-1	0	437.452	2.092	50	30	biogenic	IEEARM
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000079052217	569323444	/nfs/dbraw/zinc/32/34/44/569323444.db2.gz	LWUFPLBZFQHWKC-INIZCTEOSA-N	-1	0	428.557	2.432	50	30		IEEARM
COC(=O)c1cc(S(=O)(=O)[N-]c2ncccc2C#N)ccc1I	ZINC000097164890	569403409	/nfs/dbraw/zinc/40/34/09/569403409.db2.gz	LUBUXJHDLHKZKW-UHFFFAOYSA-N	-1	0	443.222	2.145	50	30		IEEARM
COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCC(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008876733	569481134	/nfs/dbraw/zinc/48/11/34/569481134.db2.gz	DQJQPFPIEZWYBC-DJKKODMXSA-N	-1	0	427.409	2.290	50	30	biogenic	IEEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)[O-])ccc3C2=O)cc1OC	ZINC000008995628	569495677	/nfs/dbraw/zinc/49/56/77/569495677.db2.gz	BTQLMXTYDJKMAL-GRSHGNNSSA-N	-1	0	427.409	2.290	50	30	biogenic	IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000009292180	569519931	/nfs/dbraw/zinc/51/99/31/569519931.db2.gz	RUBUSLNPLHEACF-DTGMCDEASA-N	-1	0	437.326	2.460	50	30		IEEARM
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009421910	569532804	/nfs/dbraw/zinc/53/28/04/569532804.db2.gz	HYSBNZPIZJDCSW-SBOQUQFBSA-N	-1	0	440.543	2.332	50	30		IEEARM
C=CCN1C(=O)[N-]C(=O)C(=C2C[C@@H](c3ccc4c(c3)OCO4)N(c3ccccc3)N2)C1=O	ZINC000009446545	569535973	/nfs/dbraw/zinc/53/59/73/569535973.db2.gz	KRSGXIFCLIMEBA-IMGOXIFKSA-N	-1	0	432.436	2.390	50	30		IEEARM
C=CCCOc1ccc(-c2nnc(CCC(=O)NC[C@H]3CCCO3)c(=O)[n-]2)cc1OC	ZINC000034767486	518709283	/nfs/dbraw/zinc/70/92/83/518709283.db2.gz	GMEAJOBYQQCKDJ-MRXNPFEDSA-N	-1	0	428.489	2.436	50	30		IEEARM
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)COC2CCCCC2)s1	ZINC000095456185	521681978	/nfs/dbraw/zinc/68/19/78/521681978.db2.gz	JIGWZCCRZCZONR-UHFFFAOYSA-N	-1	0	438.593	2.224	50	30		IEEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3ccc(F)c(Cl)c3)C([O-])=N2)cc1OC	ZINC000071281762	523442975	/nfs/dbraw/zinc/44/29/75/523442975.db2.gz	YQLGLCJTHHMJGK-MQEPLNOPSA-N	-1	0	447.854	2.303	50	30		IEEARM
COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2ccccc2OC(F)F)C([O-])=N1	ZINC000071284362	524323972	/nfs/dbraw/zinc/32/39/72/524323972.db2.gz	CHPJPDBYYPSQCJ-YTRQYYDFSA-N	-1	0	431.399	2.103	50	30		IEEARM
COc1ccc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc1OC	ZINC000071279193	524523363	/nfs/dbraw/zinc/52/33/63/524523363.db2.gz	NSHHKPYNZBOENQ-XHADFYDMSA-N	-1	0	429.864	2.164	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000013591172	527576259	/nfs/dbraw/zinc/57/62/59/527576259.db2.gz	IMIXBZXDLDWLCQ-BAEHRGANSA-N	-1	0	430.935	2.192	50	30		IEEARM
N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1	ZINC000033006884	556655641	/nfs/dbraw/zinc/65/56/41/556655641.db2.gz	WHKHXYYSHIBKSG-UHFFFAOYSA-N	-1	0	432.477	2.360	50	30		IEEARM
Cc1cc(NC(=O)C2CC2)sc1C(=O)[N-]S(=O)(=O)c1ccc(CNC(N)=O)cc1	ZINC000048310822	557060543	/nfs/dbraw/zinc/06/05/43/557060543.db2.gz	IHNVEFYZVNKXME-UHFFFAOYSA-N	-1	0	436.515	2.267	50	30		IEEARM
CN(C)c1ccc(C=NNC(=N)S[C@@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)cc1	ZINC000102128613	557313166	/nfs/dbraw/zinc/31/31/66/557313166.db2.gz	KXMOXSOZVRRMQX-UXHMZNKVSA-N	-1	0	439.497	2.374	50	30		IEEARM
N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1	ZINC000032961662	557319491	/nfs/dbraw/zinc/31/94/91/557319491.db2.gz	GCXMHHDPYHIVOZ-UHFFFAOYSA-N	-1	0	432.477	2.360	50	30		IEEARM
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102573256	557354711	/nfs/dbraw/zinc/35/47/11/557354711.db2.gz	AFTCQWMDAGOMEO-GHNGSUTGSA-N	-1	0	426.381	2.500	50	30		IEEARM
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OC(=O)c1cccc(F)c1	ZINC000006603490	568938769	/nfs/dbraw/zinc/93/87/69/568938769.db2.gz	BIXOMOGNXMNKEY-YJCKXXIQSA-N	-1	0	445.428	2.450	50	30		IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCn3cccn3)C1=O)O2	ZINC000253413520	569265971	/nfs/dbraw/zinc/26/59/71/569265971.db2.gz	UZPBFEQLSCIAHU-DTPJYZGHSA-N	-1	0	437.452	2.055	50	30	biogenic	IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000009292179	569519966	/nfs/dbraw/zinc/51/99/66/569519966.db2.gz	RUBUSLNPLHEACF-YEOQKDGKSA-N	-1	0	437.326	2.460	50	30		IEEARM
C=CCN1C(=O)[N-]C(=O)C(=C2C[C@H](c3ccc4c(c3)OCO4)N(c3ccccc3)N2)C1=O	ZINC000009446544	569535929	/nfs/dbraw/zinc/53/59/29/569535929.db2.gz	KRSGXIFCLIMEBA-XUMLYMLNSA-N	-1	0	432.436	2.390	50	30		IEEARM
CC(=O)Nc1cccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccc(Cl)cc3)N=C2[O-])c1	ZINC000071282413	519742401	/nfs/dbraw/zinc/74/24/01/519742401.db2.gz	HWHZSLAILHUVDO-CBVHTYNASA-N	-1	0	426.864	2.105	50	30		IEEARM
CCOC(=O)c1cc(C)n(CC(=O)[N-]S(=O)(=O)c2ccsc2C(=O)OC)c1C	ZINC000040129883	521430811	/nfs/dbraw/zinc/43/08/11/521430811.db2.gz	IRQVNYPIQJQIGN-UHFFFAOYSA-N	-1	0	428.488	2.475	50	30		IEEARM
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-]	ZINC000095201982	522914268	/nfs/dbraw/zinc/91/42/68/522914268.db2.gz	LBGPMELXIHTQET-LJQANCHMSA-N	-1	0	443.456	2.136	50	30		IEEARM
COc1ccc(OC)c(/C=C2/Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c1	ZINC000037857406	524799731	/nfs/dbraw/zinc/79/97/31/524799731.db2.gz	JEADUCZGQIKMPS-HYARGMPZSA-N	-1	0	440.496	2.136	50	30		IEEARM
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000019285643	526826176	/nfs/dbraw/zinc/82/61/76/526826176.db2.gz	YLKMXWHHMNGWCG-LKKXKRCMSA-N	-1	0	441.425	2.217	50	30		IEEARM
O=C([N-]S(=O)(=O)c1cccnc1Cl)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	ZINC000058161950	527120882	/nfs/dbraw/zinc/12/08/82/527120882.db2.gz	ALSSPXKYKGQBPW-LBPRGKRZSA-N	-1	0	449.872	2.204	50	30		IEEARM
O=C(C[C@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccc(OC(F)(F)F)cc1	ZINC000071288920	527182450	/nfs/dbraw/zinc/18/24/50/527182450.db2.gz	LCVAPUUSWRTVAT-LOLZCCBGSA-N	-1	0	435.362	2.098	50	30		IEEARM
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000004100169	555962178	/nfs/dbraw/zinc/96/21/78/555962178.db2.gz	MCZNFTBNWRVYPC-LKKXKRCMSA-N	-1	0	441.425	2.217	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000013541274	556513563	/nfs/dbraw/zinc/51/35/63/556513563.db2.gz	IPIQRDFSBBIIRR-ORQRPPJRSA-N	-1	0	430.935	2.192	50	30		IEEARM
N#CCCN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)CC1	ZINC000032961972	556579526	/nfs/dbraw/zinc/57/95/26/556579526.db2.gz	BITQUFAIWCASOH-UHFFFAOYSA-N	-1	0	432.477	2.360	50	30		IEEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O	ZINC000101764778	557298299	/nfs/dbraw/zinc/29/82/99/557298299.db2.gz	SCXTXKAHGRENQF-AWEZNQCLSA-N	-1	0	447.289	2.278	50	30		IEEARM
CCOC(=O)c1sc([N-]N=C2C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C	ZINC000100295864	557398675	/nfs/dbraw/zinc/39/86/75/557398675.db2.gz	QATCFYALLKUORE-HYARGMPZSA-N	-1	0	443.485	2.497	50	30		IEEARM
COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000027531949	569266234	/nfs/dbraw/zinc/26/62/34/569266234.db2.gz	GMVGCXJGJYMQTA-WZUFQYTHSA-N	-1	0	429.248	2.028	50	30		IEEARM
COc1ccc(C(=O)Oc2cccc(/C=N/N=C3/NC(=O)[C@@H](CC(=O)[O-])S3)c2)cc1	ZINC000002910967	569424820	/nfs/dbraw/zinc/42/48/20/569424820.db2.gz	HUXHLSUTNDIVAF-BTZNOAQDSA-N	-1	0	427.438	2.311	50	30		IEEARM
CN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000008396314	569463264	/nfs/dbraw/zinc/46/32/64/569463264.db2.gz	BRAAOBUYJNEWEB-MRXNPFEDSA-N	-1	0	427.438	2.386	50	30		IEEARM
O=C([O-])CCCNC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	ZINC000008790033	569475997	/nfs/dbraw/zinc/47/59/97/569475997.db2.gz	GNDVNOHAIYLOQR-OCKHKDLRSA-N	-1	0	425.393	2.391	50	30	biogenic	IEEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)[O-])ccc3C2=O)c1	ZINC000008971288	569492736	/nfs/dbraw/zinc/49/27/36/569492736.db2.gz	NFWKXZQCBKYKSC-WDDBSPGISA-N	-1	0	427.409	2.288	50	30	biogenic	IEEARM
COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000009234375	569513952	/nfs/dbraw/zinc/51/39/52/569513952.db2.gz	LATCWRORISOGNE-PJCYBFAGSA-N	-1	0	446.934	2.205	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	ZINC000009291222	569519807	/nfs/dbraw/zinc/51/98/07/569519807.db2.gz	LYBPPOZAYIRMDE-ZJVHTTKQSA-N	-1	0	437.326	2.460	50	30		IEEARM
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009421912	569532744	/nfs/dbraw/zinc/53/27/44/569532744.db2.gz	HYSBNZPIZJDCSW-WZHXCRBMSA-N	-1	0	440.543	2.332	50	30		IEEARM
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009421913	569532767	/nfs/dbraw/zinc/53/27/67/569532767.db2.gz	HYSBNZPIZJDCSW-HCKAZOGZSA-N	-1	0	440.543	2.332	50	30		IEEARM
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C1=O	ZINC000012342662	518264238	/nfs/dbraw/zinc/26/42/38/518264238.db2.gz	JFMLQBDUDINAQX-KPKJPENVSA-N	-1	0	443.218	2.424	50	30		IEEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3ccccc3Cl)C([O-])=N2)cc1OC	ZINC000072400588	523442942	/nfs/dbraw/zinc/44/29/42/523442942.db2.gz	OKDNZGOZHJXRAM-XHADFYDMSA-N	-1	0	429.864	2.164	50	30		IEEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000252678339	525350804	/nfs/dbraw/zinc/35/08/04/525350804.db2.gz	DZPROHKVTKFBQP-FGYMQDHSSA-N	-1	0	448.560	2.244	50	30	biogenic	IEEARM
C=CCOc1ccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[n-]2)cc1	ZINC000034762810	555904848	/nfs/dbraw/zinc/90/48/48/555904848.db2.gz	SAMPPZYHHILPJX-UHFFFAOYSA-N	-1	0	441.488	2.042	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000013541276	556513928	/nfs/dbraw/zinc/51/39/28/556513928.db2.gz	IPIQRDFSBBIIRR-BAEHRGANSA-N	-1	0	430.935	2.192	50	30		IEEARM
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)cc2)cc1	ZINC000015857522	556558288	/nfs/dbraw/zinc/55/82/88/556558288.db2.gz	LGDWOCJCCPBIOK-YODDIOPGSA-N	-1	0	447.494	2.159	50	30		IEEARM
COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1	ZINC000033006902	556655679	/nfs/dbraw/zinc/65/56/79/556655679.db2.gz	LVNPEIRYMUSOPM-UHFFFAOYSA-N	-1	0	444.513	2.230	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000011907289	556671849	/nfs/dbraw/zinc/67/18/49/556671849.db2.gz	XTGPBPKQVAWIGZ-RAKMVQGUSA-N	-1	0	436.433	2.172	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000011907297	556671898	/nfs/dbraw/zinc/67/18/98/556671898.db2.gz	WSTCUESNIBAYAD-RAKMVQGUSA-N	-1	0	436.433	2.172	50	30		IEEARM
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000018142420	556684925	/nfs/dbraw/zinc/68/49/25/556684925.db2.gz	MCZNFTBNWRVYPC-SBUZPKSBSA-N	-1	0	441.425	2.217	50	30		IEEARM
CCOC(=O)c1sc([N-]N=C2C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C	ZINC000002680202	557841266	/nfs/dbraw/zinc/84/12/66/557841266.db2.gz	QATCFYALLKUORE-HMAPJEAMSA-N	-1	0	443.485	2.497	50	30		IEEARM
COC(=O)[C@@]1(O)C(=C([O-])c2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1	ZINC000001061522	568655886	/nfs/dbraw/zinc/65/58/86/568655886.db2.gz	HSDWGDOCSLHPHR-IBGZPJMESA-N	-1	0	432.226	2.352	50	30		IEEARM
N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036359418	569085682	/nfs/dbraw/zinc/08/56/82/569085682.db2.gz	VHOJRUNHSXSJCE-HXUWFJFHSA-N	-1	0	437.431	2.080	50	30		IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3nc(C)no3)C1=O)O2	ZINC000253410741	569265692	/nfs/dbraw/zinc/26/56/92/569265692.db2.gz	NRQSVNNCRWPPDT-OZOJFGJPSA-N	-1	0	439.424	2.050	50	30	biogenic	IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000009292182	569519954	/nfs/dbraw/zinc/51/99/54/569519954.db2.gz	RUBUSLNPLHEACF-GUOPMMFYSA-N	-1	0	437.326	2.460	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000009293183	569520136	/nfs/dbraw/zinc/52/01/36/569520136.db2.gz	RQLVMMHWLSRYKP-KCSHYBADSA-N	-1	0	437.326	2.460	50	30		IEEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000009451430	569536425	/nfs/dbraw/zinc/53/64/25/569536425.db2.gz	NSTYHAKSRXUGOL-RRPDAFEBSA-N	-1	0	432.296	2.103	50	30		IEEARM
C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc32)CC1	ZINC000095481214	518604585	/nfs/dbraw/zinc/60/45/85/518604585.db2.gz	XPOFJEIXRRHOAE-YAQIIAKESA-N	-1	0	426.473	2.067	50	30		IEEARM
COc1cc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc(OC)c1	ZINC000071283230	522672315	/nfs/dbraw/zinc/67/23/15/522672315.db2.gz	RKXHPSJDXHQCGG-ZTBJCTOSSA-N	-1	0	429.864	2.164	50	30		IEEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)[O-])ccc3C2=O)cc1OC	ZINC000008791131	523424805	/nfs/dbraw/zinc/42/48/05/523424805.db2.gz	PLCWAURDNJOWHU-WDDBSPGISA-N	-1	0	427.409	2.288	50	30	biogenic	IEEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3ccc(F)c(Cl)c3)C([O-])=N2)cc1OC	ZINC000071281760	523443492	/nfs/dbraw/zinc/44/34/92/523443492.db2.gz	YQLGLCJTHHMJGK-GQLBNTDBSA-N	-1	0	447.854	2.303	50	30		IEEARM
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)CCC(=O)[O-])cc2)c1	ZINC000022528003	524873652	/nfs/dbraw/zinc/87/36/52/524873652.db2.gz	PNSDGELCMVCJJS-XKZIYDEJSA-N	-1	0	449.485	2.210	50	30		IEEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCC(=O)[O-]	ZINC000012873589	525356199	/nfs/dbraw/zinc/35/61/99/525356199.db2.gz	QRLZYWAWVZEQOG-OSKMNGBNSA-N	-1	0	434.554	2.383	50	30	biogenic	IEEARM
Cc1c(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]	ZINC000013556681	525820739	/nfs/dbraw/zinc/82/07/39/525820739.db2.gz	SUOARXQQPGGKFQ-HMMYKYKNSA-N	-1	0	427.402	2.069	50	30		IEEARM
O=C([N-]S(=O)(=O)c1cccnc1Cl)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	ZINC000058161951	527120580	/nfs/dbraw/zinc/12/05/80/527120580.db2.gz	ALSSPXKYKGQBPW-GFCCVEGCSA-N	-1	0	449.872	2.204	50	30		IEEARM
O=C([N-]S(=O)(=O)c1cccc(-n2cnnn2)c1)c1ccc(-n2cnc3ccccc32)nc1	ZINC000095455058	527159502	/nfs/dbraw/zinc/15/95/02/527159502.db2.gz	XIPXRFMWMGKLNR-UHFFFAOYSA-N	-1	0	446.452	2.090	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000009243846	527571435	/nfs/dbraw/zinc/57/14/35/527571435.db2.gz	WNRYBUBAUKUIEA-YEOQKDGKSA-N	-1	0	437.326	2.460	50	30		IEEARM
CC/C(C)=N/Oc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1	ZINC000006183530	556079476	/nfs/dbraw/zinc/07/94/76/556079476.db2.gz	ZENVVUFHPMHDII-LSHDLFTRSA-N	-1	0	441.901	2.266	50	30		IEEARM
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCOCC1	ZINC000013896996	556329803	/nfs/dbraw/zinc/32/98/03/556329803.db2.gz	LJBAANIZQDFYPB-FCDQGJHFSA-N	-1	0	436.428	2.258	50	30		IEEARM
[O-]c1c(I)cc(I)cc1/C=N\n1cnnc1	ZINC000014137582	556375852	/nfs/dbraw/zinc/37/58/52/556375852.db2.gz	UVVONDVEIXSCOF-BNNQUZSASA-N	-1	0	439.982	2.075	50	30		IEEARM
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)cc2)cc1	ZINC000015857519	556558255	/nfs/dbraw/zinc/55/82/55/556558255.db2.gz	LGDWOCJCCPBIOK-MBTVCVBTSA-N	-1	0	447.494	2.159	50	30		IEEARM
COc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1	ZINC000016115564	556583909	/nfs/dbraw/zinc/58/39/09/556583909.db2.gz	QYPAWDJYSSILLL-BTZNOAQDSA-N	-1	0	427.438	2.311	50	30		IEEARM
N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000019228184	556717365	/nfs/dbraw/zinc/71/73/65/556717365.db2.gz	WZBYGFUKZSVZSY-LKKXKRCMSA-N	-1	0	441.425	2.217	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000020065510	556978184	/nfs/dbraw/zinc/97/81/84/556978184.db2.gz	QRXPEKMUUIMYHC-MRXNPFEDSA-N	-1	0	427.325	2.166	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000020065508	556978220	/nfs/dbraw/zinc/97/82/20/556978220.db2.gz	QRXPEKMUUIMYHC-INIZCTEOSA-N	-1	0	427.325	2.166	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000016741177	569160855	/nfs/dbraw/zinc/16/08/55/569160855.db2.gz	WSTCUESNIBAYAD-ZTCBQOELSA-N	-1	0	436.433	2.172	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020081386	569297729	/nfs/dbraw/zinc/29/77/29/569297729.db2.gz	NYXZMTIWFBSAPU-MRXNPFEDSA-N	-1	0	427.325	2.166	50	30		IEEARM
Cc1nc(=O)[n-]c(SCC(=O)Nc2cccc(I)c2)c1C#N	ZINC000012979656	569305873	/nfs/dbraw/zinc/30/58/73/569305873.db2.gz	LDUACZQHRBMKOP-UHFFFAOYSA-N	-1	0	426.239	2.285	50	30		IEEARM
COC(=O)c1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000008846464	569479046	/nfs/dbraw/zinc/47/90/46/569479046.db2.gz	RERYRAGTLYWYFY-IBGZPJMESA-N	-1	0	425.393	2.426	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000009128896	569505602	/nfs/dbraw/zinc/50/56/02/569505602.db2.gz	IMIXBZXDLDWLCQ-ORQRPPJRSA-N	-1	0	430.935	2.192	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000009237830	569514232	/nfs/dbraw/zinc/51/42/32/569514232.db2.gz	IPIQRDFSBBIIRR-SGOHWPKCSA-N	-1	0	430.935	2.192	50	30		IEEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000009451438	569536404	/nfs/dbraw/zinc/53/64/04/569536404.db2.gz	NSTYHAKSRXUGOL-ONYLCFQQSA-N	-1	0	432.296	2.103	50	30		IEEARM
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009934526	569573731	/nfs/dbraw/zinc/57/37/31/569573731.db2.gz	OOAQKSVXCFUUFR-UHFFFAOYSA-N	-1	0	441.469	2.416	50	30		IEEARM
C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc32)CC1	ZINC000095481213	518605070	/nfs/dbraw/zinc/60/50/70/518605070.db2.gz	XPOFJEIXRRHOAE-LYSGITKLSA-N	-1	0	426.473	2.067	50	30		IEEARM
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCC(=O)[O-])C1=O	ZINC000013427246	518964838	/nfs/dbraw/zinc/96/48/38/518964838.db2.gz	XOEKQMYQRMRSCF-RAXLEYEMSA-N	-1	0	430.511	2.277	50	30		IEEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3cccc(SC)c3)C([O-])=N2)cc1OC	ZINC000071282241	523443656	/nfs/dbraw/zinc/44/36/56/523443656.db2.gz	GYSUUWZQJCJINA-LTNVFZTJSA-N	-1	0	441.513	2.232	50	30		IEEARM
COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2ccccc2OC(F)F)C([O-])=N1	ZINC000071284363	524324878	/nfs/dbraw/zinc/32/48/78/524324878.db2.gz	CHPJPDBYYPSQCJ-BMYBCIMUSA-N	-1	0	431.399	2.103	50	30		IEEARM
COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C([O-])=N1	ZINC000071286895	524325110	/nfs/dbraw/zinc/32/51/10/524325110.db2.gz	FOSBZGYCFJNJCY-SWKNLOBNSA-N	-1	0	449.389	2.401	50	30		IEEARM
O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1cccc([N+](=O)[O-])c1	ZINC000002237686	527123277	/nfs/dbraw/zinc/12/32/77/527123277.db2.gz	RUOPXVLKXYGDIK-MOSHPQCFSA-N	-1	0	425.441	2.027	50	30		IEEARM
O=C([O-])c1cc2ccccc2c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1O	ZINC000001461828	555700849	/nfs/dbraw/zinc/70/08/49/555700849.db2.gz	LPIUTCXGSKIJID-WSDLNYQXSA-N	-1	0	439.449	2.021	50	30		IEEARM
Cc1nc(=O)[n-]c(SCC(=O)Nc2cc3c(cc2Br)OCCO3)c1C#N	ZINC000032858412	556434859	/nfs/dbraw/zinc/43/48/59/556434859.db2.gz	OQIMARFPHUNUDE-UHFFFAOYSA-N	-1	0	437.275	2.215	50	30		IEEARM
N#CCCN1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1	ZINC000032961682	556575485	/nfs/dbraw/zinc/57/54/85/556575485.db2.gz	HQYRVYBAOIIBKS-UHFFFAOYSA-N	-1	0	432.477	2.360	50	30		IEEARM
N#Cc1ccc(S(=O)(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)cc1	ZINC000097151613	556992740	/nfs/dbraw/zinc/99/27/40/556992740.db2.gz	HXPCKHWSBXMPQN-UHFFFAOYSA-N	-1	0	431.477	2.308	50	30		IEEARM
N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000252635654	569207918	/nfs/dbraw/zinc/20/79/18/569207918.db2.gz	WZBYGFUKZSVZSY-HNNXBMFYSA-N	-1	0	441.425	2.217	50	30		IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H]3CCCO3)C1=O)O2	ZINC000253409426	569265573	/nfs/dbraw/zinc/26/55/73/569265573.db2.gz	LUQKZWLXWNRWMZ-NZGBIPBJSA-N	-1	0	427.453	2.337	50	30	biogenic	IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020083714	569333840	/nfs/dbraw/zinc/33/38/40/569333840.db2.gz	KOQNZIOCWMPSSF-INIZCTEOSA-N	-1	0	427.325	2.166	50	30		IEEARM
O=C([O-])COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	ZINC000008695530	569470181	/nfs/dbraw/zinc/47/01/81/569470181.db2.gz	HJDPCRVWGWEOCG-OEAKJJBVSA-N	-1	0	449.471	2.361	50	30		IEEARM
CCCCOc1cccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009421911	569532805	/nfs/dbraw/zinc/53/28/05/569532805.db2.gz	HYSBNZPIZJDCSW-SFJAUFLASA-N	-1	0	440.543	2.332	50	30		IEEARM
CC(=O)Nc1cccc(NC(=O)C[C@H]2N=C(NN=Cc3ccc(Cl)cc3)N=C2[O-])c1	ZINC000071282411	519742295	/nfs/dbraw/zinc/74/22/95/519742295.db2.gz	HWHZSLAILHUVDO-ZTBJCTOSSA-N	-1	0	426.864	2.105	50	30		IEEARM
COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000009234377	522557595	/nfs/dbraw/zinc/55/75/95/522557595.db2.gz	LATCWRORISOGNE-YSNXJGNNSA-N	-1	0	446.934	2.205	50	30		IEEARM
COc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2C)cc1S(=O)(=O)NC1CC1	ZINC000040129771	523376800	/nfs/dbraw/zinc/37/68/00/523376800.db2.gz	SKKYHXWMBKREQM-UHFFFAOYSA-N	-1	0	438.527	2.446	50	30		IEEARM
COc1ccc(/C=N/Nc2nc(=O)c(Cc3ccc(OC)c(OC)c3)n[n-]2)cc1OC	ZINC000013136588	523446664	/nfs/dbraw/zinc/44/66/64/523446664.db2.gz	CLAWABVKOLLWNR-WSDLNYQXSA-N	-1	0	425.445	2.236	50	30		IEEARM
Cc1ccc([N+](=O)[O-])cc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O	ZINC000013555105	526076424	/nfs/dbraw/zinc/07/64/24/526076424.db2.gz	CDKJWVSQCTWBRR-HMMYKYKNSA-N	-1	0	427.402	2.069	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000008996036	527576186	/nfs/dbraw/zinc/57/61/86/527576186.db2.gz	VKIMBYGGLLRFME-FNLIHQSHSA-N	-1	0	434.898	2.335	50	30		IEEARM
Cc1nc(=O)[n-]c(SCC(=O)Nc2ccccc2I)c1C#N	ZINC000032776410	556337271	/nfs/dbraw/zinc/33/72/71/556337271.db2.gz	JLKUKGFYNLRWFB-UHFFFAOYSA-N	-1	0	426.239	2.285	50	30		IEEARM
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1	ZINC000033731507	556627959	/nfs/dbraw/zinc/62/79/59/556627959.db2.gz	FNWVDHMQSLRGNA-UHFFFAOYSA-N	-1	0	441.469	2.416	50	30		IEEARM
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)[O-])cc2)cc2c1OCCO2	ZINC000023987879	557129952	/nfs/dbraw/zinc/12/99/52/557129952.db2.gz	WJLNJJZXZBSGPZ-FARCUNLSSA-N	-1	0	447.465	2.116	50	30		IEEARM
[O-]/N=C(Sc1nnnn1-c1ccccc1)/C(=N/O)Sc1nnnn1-c1ccccc1	ZINC000100929521	557202414	/nfs/dbraw/zinc/20/24/14/557202414.db2.gz	VTBKUOJTCRJIRM-AXPXABNXSA-N	-1	0	440.474	2.098	50	30		IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](CO)C(C)C)C1=O)O2	ZINC000263585432	568759025	/nfs/dbraw/zinc/75/90/25/568759025.db2.gz	ILOJMKHVPUDCJW-NZGBIPBJSA-N	-1	0	429.469	2.175	50	30	biogenic	IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H]3CCCO3)C1=O)O2	ZINC000253409424	569265586	/nfs/dbraw/zinc/26/55/86/569265586.db2.gz	LUQKZWLXWNRWMZ-IOHINAGISA-N	-1	0	427.453	2.337	50	30	biogenic	IEEARM
CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1OC	ZINC000027551960	569272210	/nfs/dbraw/zinc/27/22/10/569272210.db2.gz	WPMJTOORCCIACI-MIUNIBSDSA-N	-1	0	430.280	2.253	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000009013198	569496628	/nfs/dbraw/zinc/49/66/28/569496628.db2.gz	GERHWCJSZRVCRO-IBOXJLQUSA-N	-1	0	427.325	2.009	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000009014717	569496696	/nfs/dbraw/zinc/49/66/96/569496696.db2.gz	GERHWCJSZRVCRO-UYTDBDHRSA-N	-1	0	427.325	2.009	50	30		IEEARM
COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000009234373	569514023	/nfs/dbraw/zinc/51/40/23/569514023.db2.gz	LATCWRORISOGNE-UZLLHMFJSA-N	-1	0	446.934	2.205	50	30		IEEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3ccccc3Cl)C([O-])=N2)cc1OC	ZINC000072400590	523443623	/nfs/dbraw/zinc/44/36/23/523443623.db2.gz	OKDNZGOZHJXRAM-URMYYVDKSA-N	-1	0	429.864	2.164	50	30		IEEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3cccc(Cl)c3)C([O-])=N2)cc1OC	ZINC000071284172	523444508	/nfs/dbraw/zinc/44/45/08/523444508.db2.gz	UFDGPSFMOOAKHV-URMYYVDKSA-N	-1	0	429.864	2.164	50	30		IEEARM
CN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000013370841	523668767	/nfs/dbraw/zinc/66/87/67/523668767.db2.gz	BRAAOBUYJNEWEB-INIZCTEOSA-N	-1	0	427.438	2.386	50	30		IEEARM
COc1ccc(OC)c(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])c1	ZINC000071280096	524853572	/nfs/dbraw/zinc/85/35/72/524853572.db2.gz	VXBSZTOOZCJKRC-RSFOSLOZSA-N	-1	0	429.864	2.164	50	30		IEEARM
COc1ccc(OC)c(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])c1	ZINC000071280095	524854415	/nfs/dbraw/zinc/85/44/15/524854415.db2.gz	VXBSZTOOZCJKRC-CNPYVQQSSA-N	-1	0	429.864	2.164	50	30		IEEARM
Cc1c(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2c([O-])[nH]c(=O)sc2=O)cnn1C	ZINC000071785152	525512942	/nfs/dbraw/zinc/51/29/42/525512942.db2.gz	OCWSJNADSNGUBR-CMDGGOBGSA-N	-1	0	435.465	2.293	50	30		IEEARM
N#Cc1cccc(S(=O)(=O)N2CCc3c(nc4cc(-c5ccccc5)[n-]n4c3=O)C2)c1	ZINC000097139028	556992081	/nfs/dbraw/zinc/99/20/81/556992081.db2.gz	KSMPWAIIFHNXRK-UHFFFAOYSA-N	-1	0	431.477	2.308	50	30		IEEARM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1	ZINC000002751141	562930079	/nfs/dbraw/zinc/93/00/79/562930079.db2.gz	AVLZXGPNSNUAOM-UHFFFAOYSA-N	-1	0	441.494	2.099	50	30		IEEARM
C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C[C@@H]1n1[n-]c(=O)n(Cc2ccccc2)c1=O	ZINC000005842623	562945082	/nfs/dbraw/zinc/94/50/82/562945082.db2.gz	NFPGEIZVAHSMNV-UFYCRDLUSA-N	-1	0	430.464	2.496	50	30		IEEARM
Cc1nn(C)c(C)c1S(=O)(=O)[N-]C(=O)c1cc(I)ccc1F	ZINC000084012316	568789988	/nfs/dbraw/zinc/78/99/88/568789988.db2.gz	NKDUEVGXQZLGJY-UHFFFAOYSA-N	-1	0	437.234	2.474	50	30		IEEARM
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccccc1	ZINC000006603492	568938720	/nfs/dbraw/zinc/93/87/20/568938720.db2.gz	SOZDYVYYARDEMD-BTZNOAQDSA-N	-1	0	427.438	2.311	50	30		IEEARM
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C1=O	ZINC000002278175	569217978	/nfs/dbraw/zinc/21/79/78/569217978.db2.gz	BMJHXVKQZWGFME-PDGQHHTCSA-N	-1	0	445.431	2.139	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020081384	569297677	/nfs/dbraw/zinc/29/76/77/569297677.db2.gz	NYXZMTIWFBSAPU-INIZCTEOSA-N	-1	0	427.325	2.166	50	30		IEEARM
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000079052223	569323342	/nfs/dbraw/zinc/32/33/42/569323342.db2.gz	LWUFPLBZFQHWKC-MRXNPFEDSA-N	-1	0	428.557	2.432	50	30		IEEARM
COc1cc(Cl)ccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000009234380	569513958	/nfs/dbraw/zinc/51/39/58/569513958.db2.gz	LATCWRORISOGNE-VJCCAIGVSA-N	-1	0	446.934	2.205	50	30		IEEARM
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1C#N	ZINC000010484479	569582529	/nfs/dbraw/zinc/58/25/29/569582529.db2.gz	PCKSBGYRCIAGSO-OAHLLOKOSA-N	-1	0	449.467	2.202	50	30		IEEARM
C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C[C@H]1n1[n-]c(=O)n(Cc2ccccc2)c1=O	ZINC000105507490	518665221	/nfs/dbraw/zinc/66/52/21/518665221.db2.gz	NFPGEIZVAHSMNV-SLFFLAALSA-N	-1	0	430.464	2.083	50	30		IEEARM
O=C(C[C@@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccc(OC(F)(F)F)cc1	ZINC000071288922	527139700	/nfs/dbraw/zinc/13/97/00/527139700.db2.gz	LCVAPUUSWRTVAT-WUJFOHIQSA-N	-1	0	435.362	2.098	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000009291304	527571553	/nfs/dbraw/zinc/57/15/53/527571553.db2.gz	RQLVMMHWLSRYKP-ZJVHTTKQSA-N	-1	0	437.326	2.460	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000013591170	527576247	/nfs/dbraw/zinc/57/62/47/527576247.db2.gz	IMIXBZXDLDWLCQ-SGOHWPKCSA-N	-1	0	430.935	2.192	50	30		IEEARM
Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)c1c([O-])[nH]c(=O)sc1=O	ZINC000036621377	527688252	/nfs/dbraw/zinc/68/82/52/527688252.db2.gz	MDFCONCWFGGYPR-CMDGGOBGSA-N	-1	0	435.465	2.293	50	30		IEEARM
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)[O-])cc1	ZINC000003646355	555943577	/nfs/dbraw/zinc/94/35/77/555943577.db2.gz	IMDDNNHYGVSKBQ-INIZCTEOSA-N	-1	0	445.431	2.046	50	30		IEEARM
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1	ZINC000006328124	556085291	/nfs/dbraw/zinc/08/52/91/556085291.db2.gz	NGAGBHFZPWTACI-YODDIOPGSA-N	-1	0	447.494	2.159	50	30		IEEARM
N#Cc1cccc(S(=O)(=O)N2CCc3nc4cc(-c5ccccc5)[n-]n4c(=O)c3C2)c1	ZINC000097138664	556992078	/nfs/dbraw/zinc/99/20/78/556992078.db2.gz	NNLQKTIARCUKNH-UHFFFAOYSA-N	-1	0	431.477	2.308	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102890274	557405469	/nfs/dbraw/zinc/40/54/69/557405469.db2.gz	QHXDWCUTRDCIPI-UYTDBDHRSA-N	-1	0	427.325	2.009	50	30		IEEARM
COC(=O)[C@]1(O)C(=C([O-])c2ccc(Br)cc2)C(=O)C(=O)N1c1ccccc1	ZINC000001061526	568655842	/nfs/dbraw/zinc/65/58/42/568655842.db2.gz	HSDWGDOCSLHPHR-LJQANCHMSA-N	-1	0	432.226	2.352	50	30		IEEARM
CCN(CC)C(=S)S[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]C(C)=O)cc2)C1=O	ZINC000001779492	568906739	/nfs/dbraw/zinc/90/67/39/568906739.db2.gz	OWYPAZZUZOELLF-AWEZNQCLSA-N	-1	0	443.572	2.344	50	30		IEEARM
N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000252635656	569207943	/nfs/dbraw/zinc/20/79/43/569207943.db2.gz	WZBYGFUKZSVZSY-OAHLLOKOSA-N	-1	0	441.425	2.217	50	30		IEEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3c[nH]nc3C)C1=O)O2	ZINC000253402193	569265011	/nfs/dbraw/zinc/26/50/11/569265011.db2.gz	GDBFEJRROKTPNE-LJJIPZOBSA-N	-1	0	437.452	2.390	50	30	biogenic	IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000009237834	569514264	/nfs/dbraw/zinc/51/42/64/569514264.db2.gz	IPIQRDFSBBIIRR-NFPAXOPASA-N	-1	0	430.935	2.192	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009356870	569525540	/nfs/dbraw/zinc/52/55/40/569525540.db2.gz	LUAZUANTMXRDIM-UYTDBDHRSA-N	-1	0	427.325	2.009	50	30		IEEARM
COc1ccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc1OC	ZINC000071279194	524520245	/nfs/dbraw/zinc/52/02/45/524520245.db2.gz	NSHHKPYNZBOENQ-URMYYVDKSA-N	-1	0	429.864	2.164	50	30		IEEARM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000021548838	526086514	/nfs/dbraw/zinc/08/65/14/526086514.db2.gz	OQMKQHSPMWALFJ-UHFFFAOYSA-N	-1	0	438.487	2.175	50	30		IEEARM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000009580397	526441541	/nfs/dbraw/zinc/44/15/41/526441541.db2.gz	NSTYHAKSRXUGOL-ZHCQSXIZSA-N	-1	0	432.296	2.103	50	30		IEEARM
Cc1cnc(C(=O)NCCc2ccc(S(=O)([O-])=NC(=O)NC3CCCCC3)cc2)cn1	ZINC000000537795	555510372	/nfs/dbraw/zinc/51/03/72/555510372.db2.gz	ZJJXGWJIGJFDTL-UHFFFAOYSA-N	-1	0	445.545	2.283	50	30	fda	IEEARM
COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)cc1	ZINC000032961958	556579245	/nfs/dbraw/zinc/57/92/45/556579245.db2.gz	KLQHVEQIPOVINE-UHFFFAOYSA-N	-1	0	444.513	2.230	50	30		IEEARM
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1	ZINC000016115604	556583924	/nfs/dbraw/zinc/58/39/24/556583924.db2.gz	NGAGBHFZPWTACI-MBTVCVBTSA-N	-1	0	447.494	2.159	50	30		IEEARM
CN(C)c1ccc(C=NNC(=N)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000100331494	557400299	/nfs/dbraw/zinc/40/02/99/557400299.db2.gz	PRERIIVEYVKJRU-UXHMZNKVSA-N	-1	0	439.497	2.374	50	30		IEEARM
C#CCOc1c(Br)cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OCC	ZINC000009234699	568818466	/nfs/dbraw/zinc/81/84/66/568818466.db2.gz	PVGRLKZKJRQLIS-AATRIKPKSA-N	-1	0	436.218	2.315	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000016741178	569160818	/nfs/dbraw/zinc/16/08/18/569160818.db2.gz	WSTCUESNIBAYAD-MTWHIWOOSA-N	-1	0	436.433	2.172	50	30		IEEARM
O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(S(=O)(=O)[O-])o1	ZINC000002295000	569268139	/nfs/dbraw/zinc/26/81/39/569268139.db2.gz	LUNMBIYKAOJIGS-NGYBGAFCSA-N	-1	0	437.231	2.362	50	30		IEEARM
C=CCNC(=O)NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1C	ZINC000002618395	569410532	/nfs/dbraw/zinc/41/05/32/569410532.db2.gz	PPUIKTFNQHQVGR-UHFFFAOYSA-N	-1	0	449.460	2.104	50	30		IEEARM
CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1ccc(O)cc1	ZINC000016677695	518460706	/nfs/dbraw/zinc/46/07/06/518460706.db2.gz	YKFMSBAVIWNARE-CNPYVQQSSA-N	-1	0	426.454	2.404	50	30		IEEARM
COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c(OC)c1	ZINC000022785358	523421434	/nfs/dbraw/zinc/42/14/34/523421434.db2.gz	RQNDZTMJJNEHHY-XKZIYDEJSA-N	-1	0	440.496	2.136	50	30		IEEARM
COc1ccc(C=NNC2=N[C@H](CC(=O)Nc3cccc(Cl)c3)C([O-])=N2)cc1OC	ZINC000071284171	523444150	/nfs/dbraw/zinc/44/41/50/523444150.db2.gz	UFDGPSFMOOAKHV-XHADFYDMSA-N	-1	0	429.864	2.164	50	30		IEEARM
COC(=O)[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)c1ccccc1	ZINC000012417388	523609702	/nfs/dbraw/zinc/60/97/02/523609702.db2.gz	KAORSIRPTDKTBL-IBGZPJMESA-N	-1	0	434.477	2.431	50	30		IEEARM
COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)C([O-])=N1	ZINC000071286898	524325381	/nfs/dbraw/zinc/32/53/81/524325381.db2.gz	FOSBZGYCFJNJCY-OWLNGIFZSA-N	-1	0	449.389	2.401	50	30		IEEARM
O=C([O-])c1ccc2c3c1cccc3C(=O)N(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)C2=O	ZINC000002266384	526385771	/nfs/dbraw/zinc/38/57/71/526385771.db2.gz	FTNXZZHVYLLNEB-UHFFFAOYSA-N	-1	0	442.361	2.363	50	30		IEEARM
N#Cc1cc2c(cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc3nncs3)c1)OCO2	ZINC000012428866	526579178	/nfs/dbraw/zinc/57/91/78/526579178.db2.gz	KSXKWOKBPUCPKW-UHFFFAOYSA-N	-1	0	429.439	2.192	50	30		IEEARM
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000100501176	526826212	/nfs/dbraw/zinc/82/62/12/526826212.db2.gz	YLKMXWHHMNGWCG-SBUZPKSBSA-N	-1	0	441.425	2.217	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	ZINC000009293175	527571711	/nfs/dbraw/zinc/57/17/11/527571711.db2.gz	LYBPPOZAYIRMDE-BCJLPTRNSA-N	-1	0	437.326	2.460	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000008996033	527576652	/nfs/dbraw/zinc/57/66/52/527576652.db2.gz	VKIMBYGGLLRFME-CSYCWZJQSA-N	-1	0	434.898	2.335	50	30		IEEARM
Cc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1[N+](=O)[O-]	ZINC000009553793	556297663	/nfs/dbraw/zinc/29/76/63/556297663.db2.gz	QKHJBNZTHXPDKX-HMMYKYKNSA-N	-1	0	427.402	2.069	50	30		IEEARM
N=C(NN=Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000018153004	557243881	/nfs/dbraw/zinc/24/38/81/557243881.db2.gz	CYKAOIYHIOLQBW-HGFPGGDJSA-N	-1	0	440.437	2.037	50	30		IEEARM
N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000100496370	557262437	/nfs/dbraw/zinc/26/24/37/557262437.db2.gz	WZBYGFUKZSVZSY-SBUZPKSBSA-N	-1	0	441.425	2.217	50	30		IEEARM
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000102573262	557354732	/nfs/dbraw/zinc/35/47/32/557354732.db2.gz	AFTCQWMDAGOMEO-SELCWUDQSA-N	-1	0	426.381	2.500	50	30		IEEARM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc(OC)n1	ZINC000001746634	568904153	/nfs/dbraw/zinc/90/41/53/568904153.db2.gz	AFHQMNUVRYNVTI-UHFFFAOYSA-N	-1	0	439.453	2.419	50	30		IEEARM
CN(C)c1ccc(C=NNC(=N)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000019228162	569316532	/nfs/dbraw/zinc/31/65/32/569316532.db2.gz	PRERIIVEYVKJRU-FZJZADEZSA-N	-1	0	439.497	2.374	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000009243847	569515047	/nfs/dbraw/zinc/51/50/47/569515047.db2.gz	WNRYBUBAUKUIEA-DTGMCDEASA-N	-1	0	437.326	2.460	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000009242918	569514763	/nfs/dbraw/zinc/51/47/63/569514763.db2.gz	WNRYBUBAUKUIEA-GUOPMMFYSA-N	-1	0	437.326	2.460	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000009292181	569519961	/nfs/dbraw/zinc/51/99/61/569519961.db2.gz	RUBUSLNPLHEACF-VHTNCOBCSA-N	-1	0	437.326	2.460	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000009293182	569520199	/nfs/dbraw/zinc/52/01/99/569520199.db2.gz	RQLVMMHWLSRYKP-BCJLPTRNSA-N	-1	0	437.326	2.460	50	30		IEEARM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000009451433	569536394	/nfs/dbraw/zinc/53/63/94/569536394.db2.gz	NSTYHAKSRXUGOL-GERDJBSHSA-N	-1	0	432.296	2.103	50	30		IEEARM
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c1C#N	ZINC000010484478	569582545	/nfs/dbraw/zinc/58/25/45/569582545.db2.gz	PCKSBGYRCIAGSO-HNNXBMFYSA-N	-1	0	449.467	2.202	50	30		IEEARM
COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1OC	ZINC000095447964	522223752	/nfs/dbraw/zinc/22/37/52/522223752.db2.gz	TYEHMGWAJUGWNS-UHFFFAOYSA-N	-1	0	428.488	2.478	50	30		IEEARM
COc1cc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])cc(OC)c1	ZINC000071283231	522670149	/nfs/dbraw/zinc/67/01/49/522670149.db2.gz	RKXHPSJDXHQCGG-CBVHTYNASA-N	-1	0	429.864	2.164	50	30		IEEARM
COc1ccc(C=NNC2=N[C@@H](CC(=O)Nc3cccc(SC)c3)C([O-])=N2)cc1OC	ZINC000071282243	523443638	/nfs/dbraw/zinc/44/36/38/523443638.db2.gz	GYSUUWZQJCJINA-BFTVFPACSA-N	-1	0	441.513	2.232	50	30		IEEARM
N#CCCN(CCC#N)C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1	ZINC000021226685	526455383	/nfs/dbraw/zinc/45/53/83/526455383.db2.gz	NQUBRSJGHKUCJR-UHFFFAOYSA-N	-1	0	446.510	2.362	50	30		IEEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c1=O	ZINC000012275896	527109973	/nfs/dbraw/zinc/10/99/73/527109973.db2.gz	ANQMSNIWNSUCFH-ZHZULCJRSA-N	-1	0	447.820	2.414	50	30		IEEARM
CC(C)=NOc1nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)nc(N(C)C)n1	ZINC000000988746	555595404	/nfs/dbraw/zinc/59/54/04/555595404.db2.gz	XCZKQGINBGGZBC-UHFFFAOYSA-N	-1	0	427.874	2.080	50	30		IEEARM
CC(C)=C1Oc2c(ccc([O-])c2CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)C1=O	ZINC000218485233	557202689	/nfs/dbraw/zinc/20/26/89/557202689.db2.gz	OPGPXFANEAZFTF-UHFFFAOYSA-N	-1	0	449.573	2.500	50	30		IEEARM
N=C(NN=Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000004017550	562940778	/nfs/dbraw/zinc/94/07/78/562940778.db2.gz	BFJZKGUURAWRPN-HGFPGGDJSA-N	-1	0	440.437	2.037	50	30		IEEARM
N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(F)ccc23)CC1	ZINC000036359417	569085674	/nfs/dbraw/zinc/08/56/74/569085674.db2.gz	VHOJRUNHSXSJCE-FQEVSTJZSA-N	-1	0	437.431	2.080	50	30		IEEARM
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000252620386	569199301	/nfs/dbraw/zinc/19/93/01/569199301.db2.gz	MCZNFTBNWRVYPC-HNNXBMFYSA-N	-1	0	441.425	2.217	50	30		IEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c([O-])c1	ZINC000020309576	569359912	/nfs/dbraw/zinc/35/99/12/569359912.db2.gz	KTARTIQPFUBZMW-IBGZPJMESA-N	-1	0	444.509	2.373	50	30		IEEARM
C#Cc1cccc(NC(=O)CNC(=O)c2cccc([N-]S(=O)(=O)C(F)(F)F)c2)c1	ZINC000096007971	569379642	/nfs/dbraw/zinc/37/96/42/569379642.db2.gz	CRNGLVXTSHDNJC-UHFFFAOYSA-N	-1	0	425.388	2.298	50	30		IEEARM
COC(=O)c1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000008846463	569479098	/nfs/dbraw/zinc/47/90/98/569479098.db2.gz	RERYRAGTLYWYFY-LJQANCHMSA-N	-1	0	425.393	2.426	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000008996035	569495750	/nfs/dbraw/zinc/49/57/50/569495750.db2.gz	VKIMBYGGLLRFME-NDALVIQVSA-N	-1	0	434.898	2.335	50	30		IEEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000009058755	569499270	/nfs/dbraw/zinc/49/92/70/569499270.db2.gz	DPQRMPYBGMXGEK-SEAWGRMISA-N	-1	0	427.409	2.288	50	30	biogenic	IEEARM
COC(=O)[C@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)c1ccccc1	ZINC000012417386	523916345	/nfs/dbraw/zinc/91/63/45/523916345.db2.gz	KAORSIRPTDKTBL-LJQANCHMSA-N	-1	0	434.477	2.431	50	30		IEEARM
Cc1c(NC(=S)NN=Cc2ccc([N+](=O)[O-])cc2[O-])c(=O)n(-c2ccccc2)n1C	ZINC000013655675	525864768	/nfs/dbraw/zinc/86/47/68/525864768.db2.gz	SNBQUQGFAGSHDO-RGVLZGJSSA-N	-1	0	426.458	2.419	50	30		IEEARM
[O-]c1c(I)cc(I)cc1/C=N/n1cnnc1	ZINC000009034252	526330428	/nfs/dbraw/zinc/33/04/28/526330428.db2.gz	UVVONDVEIXSCOF-LZWSPWQCSA-N	-1	0	439.982	2.075	50	30		IEEARM
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccccc1	ZINC000015857408	556558004	/nfs/dbraw/zinc/55/80/04/556558004.db2.gz	SOZDYVYYARDEMD-XYHOIZSOSA-N	-1	0	427.438	2.311	50	30		IEEARM
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OC(=O)c1cccc(F)c1	ZINC000016115418	556583820	/nfs/dbraw/zinc/58/38/20/556583820.db2.gz	BIXOMOGNXMNKEY-CPHRPENTSA-N	-1	0	445.428	2.450	50	30		IEEARM
C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000098087071	557123467	/nfs/dbraw/zinc/12/34/67/557123467.db2.gz	XYGXXCBBNLNNHK-UHFFFAOYSA-N	-1	0	442.209	2.004	50	30		IEEARM
C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@@H]1n1[n-]c(=O)n(Cc2ccccc2)c1=O	ZINC000100934333	557202820	/nfs/dbraw/zinc/20/28/20/557202820.db2.gz	NFPGEIZVAHSMNV-ZCNNSNEGSA-N	-1	0	430.464	2.083	50	30		IEEARM
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC=C1C(=O)[N-]C(=O)NC1=O	ZINC000101436774	557285308	/nfs/dbraw/zinc/28/53/08/557285308.db2.gz	OMTGRSZQGCQFCZ-ODCIPOBUSA-N	-1	0	445.453	2.294	50	30		IEEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000016741179	569160842	/nfs/dbraw/zinc/16/08/42/569160842.db2.gz	WSTCUESNIBAYAD-FMUFKYDXSA-N	-1	0	436.433	2.172	50	30		IEEARM
O=C1c2cccc3c(S(=O)(=O)[O-])ccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1	ZINC000011851810	569302967	/nfs/dbraw/zinc/30/29/67/569302967.db2.gz	CJBHPYHDLXCYTB-UHFFFAOYSA-N	-1	0	433.419	2.003	50	30		IEEARM
[O-]c1c(I)cc(I)cc1C=Nc1cn[nH]n1	ZINC000008951352	569489862	/nfs/dbraw/zinc/48/98/62/569489862.db2.gz	PZHLCQVUIMADAE-KGVSQERTSA-N	-1	0	439.982	2.470	50	30		IEEARM
O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009356868	569525568	/nfs/dbraw/zinc/52/55/68/569525568.db2.gz	LUAZUANTMXRDIM-IBOXJLQUSA-N	-1	0	427.325	2.009	50	30		IEEARM
CC(=O)Nc1cccc(NC(=O)C[C@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])c1	ZINC000071284616	519742191	/nfs/dbraw/zinc/74/21/91/519742191.db2.gz	ZLJLCPSIXSXUOS-ZTBJCTOSSA-N	-1	0	426.864	2.105	50	30		IEEARM
CC(=O)Nc1cccc(NC(=O)C[C@@H]2N=C(NN=Cc3ccccc3Cl)N=C2[O-])c1	ZINC000071284617	519742371	/nfs/dbraw/zinc/74/23/71/519742371.db2.gz	ZLJLCPSIXSXUOS-CBVHTYNASA-N	-1	0	426.864	2.105	50	30		IEEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)[O-])ccc3C2=O)c1	ZINC000008790414	524799884	/nfs/dbraw/zinc/79/98/84/524799884.db2.gz	NFWKXZQCBKYKSC-AOPUEWEHSA-N	-1	0	427.409	2.288	50	30	biogenic	IEEARM
C[C@@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1)C(=O)[O-]	ZINC000100157020	525395271	/nfs/dbraw/zinc/39/52/71/525395271.db2.gz	ABZMWNNRUYYZII-CYBMUJFWSA-N	-1	0	426.469	2.338	50	30		IEEARM
COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961664	556575113	/nfs/dbraw/zinc/57/51/13/556575113.db2.gz	CUQRSJWNJWKWTD-UHFFFAOYSA-N	-1	0	444.513	2.230	50	30		IEEARM
COc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)c2)cc1	ZINC000016115743	556584113	/nfs/dbraw/zinc/58/41/13/556584113.db2.gz	HUXHLSUTNDIVAF-XYHOIZSOSA-N	-1	0	427.438	2.311	50	30		IEEARM
CC(CO)(CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000097959332	556983834	/nfs/dbraw/zinc/98/38/34/556983834.db2.gz	HLKKNWYZCPUDRP-UHFFFAOYSA-N	-1	0	433.189	2.288	50	30		IEEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c1=O	ZINC000100423269	557260594	/nfs/dbraw/zinc/26/05/94/557260594.db2.gz	ANQMSNIWNSUCFH-XSFVSMFZSA-N	-1	0	447.820	2.414	50	30		IEEARM
COc1cc(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)cc(OC)c1Br	ZINC000065490560	563156812	/nfs/dbraw/zinc/15/68/12/563156812.db2.gz	IXANYXOCRPEJDV-UHFFFAOYSA-N	-1	0	425.260	2.457	50	30		IEEARM
C=CCCOc1ccc(-c2nnc(CCC(=O)NC[C@@H]3CCCO3)c(=O)[n-]2)cc1OC	ZINC000034767482	568867221	/nfs/dbraw/zinc/86/72/21/568867221.db2.gz	GMEAJOBYQQCKDJ-INIZCTEOSA-N	-1	0	428.489	2.436	50	30		IEEARM
CC(=O)N1c2cc(Br)c(C)cc2C(=Nc2cccc3c(=O)[nH][n-]c(=O)c23)C1=O	ZINC000252617379	569197675	/nfs/dbraw/zinc/19/76/75/569197675.db2.gz	KRMLJJAUUHEQIX-UHFFFAOYSA-N	-1	0	441.241	2.301	50	30		IEEARM
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c([O-])c1	ZINC000020309574	569359790	/nfs/dbraw/zinc/35/97/90/569359790.db2.gz	KTARTIQPFUBZMW-LJQANCHMSA-N	-1	0	444.509	2.373	50	30		IEEARM
C=CCn1c(=O)c2ccc(C(=O)Nc3nc(CN4CCOCC4)cs3)cc2[n-]c1=S	ZINC000022701701	519196888	/nfs/dbraw/zinc/19/68/88/519196888.db2.gz	ZKAJGVZHFNLVMN-UHFFFAOYSA-N	-1	0	443.554	2.412	50	30		IEEARM
CN(C)c1ccc(C=NNC(=N)S[C@H]2CC(=O)N(c3cccc(C(=O)[O-])c3)C2=O)cc1	ZINC000022612123	522136431	/nfs/dbraw/zinc/13/64/31/522136431.db2.gz	KXMOXSOZVRRMQX-FZJZADEZSA-N	-1	0	439.497	2.374	50	30		IEEARM
COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1OC	ZINC000022785353	523421383	/nfs/dbraw/zinc/42/13/83/523421383.db2.gz	SRWQNXBPRSHUDR-HMAPJEAMSA-N	-1	0	440.496	2.136	50	30		IEEARM
C[C@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1)C(=O)[O-]	ZINC000100157016	525285709	/nfs/dbraw/zinc/28/57/09/525285709.db2.gz	ABZMWNNRUYYZII-ZDUSSCGKSA-N	-1	0	426.469	2.338	50	30		IEEARM
COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)[O-])ccc3C2=O)c1OC	ZINC000012885385	525767207	/nfs/dbraw/zinc/76/72/07/525767207.db2.gz	LZCQSVDNHPLMHK-ZDLGFXPLSA-N	-1	0	427.409	2.290	50	30	biogenic	IEEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	ZINC000009291224	527571133	/nfs/dbraw/zinc/57/11/33/527571133.db2.gz	LYBPPOZAYIRMDE-YOSPKHMWSA-N	-1	0	437.326	2.460	50	30		IEEARM
CNC(=O)c1cc(C(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[n-]2)cn1C	ZINC000032815471	556387951	/nfs/dbraw/zinc/38/79/51/556387951.db2.gz	QHYXYOKMTBPMHR-UHFFFAOYSA-N	-1	0	437.481	2.403	50	30		IEEARM
COc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1	ZINC000016115566	556583843	/nfs/dbraw/zinc/58/38/43/556583843.db2.gz	QYPAWDJYSSILLL-XYHOIZSOSA-N	-1	0	427.438	2.311	50	30		IEEARM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000011999263	556679879	/nfs/dbraw/zinc/67/98/79/556679879.db2.gz	IMIXBZXDLDWLCQ-NFPAXOPASA-N	-1	0	430.935	2.192	50	30		IEEARM
C=C1C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C[C@H]1n1[n-]c(=O)n(Cc2ccccc2)c1=O	ZINC000105507483	557500097	/nfs/dbraw/zinc/50/00/97/557500097.db2.gz	NFPGEIZVAHSMNV-XUVXKRRUSA-N	-1	0	430.464	2.083	50	30		IEEARM
[O-]c1c(I)cc(I)cc1C=Nn1cnnc1	ZINC000250762930	569157484	/nfs/dbraw/zinc/15/74/84/569157484.db2.gz	UVVONDVEIXSCOF-UHFFFAOYSA-N	-1	0	439.982	2.075	50	30		IEEARM
CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1OC	ZINC000027551956	569272204	/nfs/dbraw/zinc/27/22/04/569272204.db2.gz	WPMJTOORCCIACI-RGOWCBCBSA-N	-1	0	430.280	2.253	50	30		IEEARM